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 1ucd_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDSFWFVQQW PPAVcSFQKS GScPGSGLRT FTIHGLWPQQ SGTSLTNcPG DATA SEQUENCE SPFDITKISH LQSQLNTLWP NVLRANNQQF WSHEWTKHGT cSESTFNQAA DATA SEQUENCE YFKLAVDMRN NYDIIGALRP HAAGPNGRTK SRQAIKGFLK AKFGKFPGLR DATA SEQUENCE cRTDPQTKVS YLVQVVAcFA QDGSTLIDcT RDTcGANFIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.734 175.800 -0.110 0.000 0.967 1 F CA 0.000 57.928 58.000 -0.120 0.000 1.383 1 F CB 0.000 38.878 39.000 -0.203 0.000 1.145 2 D N -0.113 120.242 120.400 -0.076 0.000 2.500 2 D HA 0.390 5.022 4.640 -0.013 0.000 0.218 2 D C 0.046 176.352 176.300 0.010 0.000 1.140 2 D CA 0.628 54.559 54.000 -0.115 0.000 0.830 2 D CB 0.832 41.600 40.800 -0.054 0.000 1.055 2 D HN 0.838 nan 8.370 nan 0.000 0.512 3 S N -1.550 114.204 115.700 0.090 0.000 2.636 3 S HA 0.677 5.139 4.470 -0.013 0.000 0.268 3 S C -1.632 173.019 174.600 0.086 0.000 1.159 3 S CA -1.140 57.156 58.200 0.160 0.000 0.815 3 S CB 0.740 64.070 63.200 0.216 0.000 1.130 3 S HN 0.001 nan 8.310 nan 0.000 0.471 4 F N -0.097 120.064 119.950 0.353 0.000 2.576 4 F HA 0.685 5.202 4.527 -0.015 0.000 0.313 4 F C -1.224 174.856 175.800 0.467 0.000 1.078 4 F CA -0.527 57.659 58.000 0.310 0.000 0.921 4 F CB 1.741 40.850 39.000 0.182 0.000 1.232 4 F HN 0.579 nan 8.300 nan 0.000 0.459 5 W N 3.706 125.175 121.300 0.281 0.000 2.318 5 W HA 0.345 4.996 4.660 -0.015 0.000 0.315 5 W C -1.039 175.411 176.519 -0.116 0.000 1.033 5 W CA -1.494 55.883 57.345 0.053 0.000 1.275 5 W CB 1.064 30.529 29.460 0.008 0.000 1.250 5 W HN 0.165 nan 8.180 nan 0.000 0.421 6 F N 5.474 125.360 119.950 -0.106 0.000 2.368 6 F HA 0.513 5.033 4.527 -0.012 0.000 0.362 6 F C -0.452 175.055 175.800 -0.489 0.000 1.137 6 F CA -1.183 56.611 58.000 -0.344 0.000 1.161 6 F CB 0.331 39.183 39.000 -0.246 0.000 1.265 6 F HN -0.095 nan 8.300 nan 0.000 0.530 7 V N 6.962 126.237 119.914 -1.065 0.000 2.364 7 V HA 0.325 4.437 4.120 -0.013 0.000 0.272 7 V C -0.132 175.413 176.094 -0.915 0.000 1.036 7 V CA -0.585 61.110 62.300 -1.009 0.000 0.880 7 V CB 0.979 32.024 31.823 -1.296 0.000 0.991 7 V HN 0.655 nan 8.190 nan 0.000 0.460 8 Q N 3.930 123.325 119.800 -0.675 0.000 2.266 8 Q HA 0.590 4.922 4.340 -0.013 0.000 0.261 8 Q C -0.566 175.473 176.000 0.066 0.000 0.985 8 Q CA -0.685 54.916 55.803 -0.336 0.000 0.873 8 Q CB 2.531 31.116 28.738 -0.255 0.000 1.306 8 Q HN 0.869 nan 8.270 nan 0.000 0.447 9 Q N 0.662 120.599 119.800 0.228 0.000 2.387 9 Q HA 0.367 4.700 4.340 -0.013 0.000 0.273 9 Q C -1.272 174.879 176.000 0.253 0.000 1.089 9 Q CA -0.855 55.112 55.803 0.272 0.000 0.824 9 Q CB 1.968 30.791 28.738 0.141 0.000 1.367 9 Q HN 0.719 nan 8.270 nan 0.000 0.443 10 W N 4.377 125.615 121.300 -0.103 0.000 2.317 10 W HA 0.253 4.905 4.660 -0.014 0.000 0.327 10 W C -2.466 173.974 176.519 -0.132 0.000 1.036 10 W CA -2.318 54.781 57.345 -0.409 0.000 1.419 10 W CB 1.176 30.451 29.460 -0.310 0.000 1.253 10 W HN 0.675 nan 8.180 nan 0.000 0.392 11 P HA -0.231 nan 4.420 nan 0.000 0.217 11 P C -1.501 175.551 177.300 -0.412 0.000 1.158 11 P CA 2.745 65.591 63.100 -0.423 0.000 0.887 11 P CB -0.728 30.718 31.700 -0.423 0.000 0.792 12 P HA -0.152 nan 4.420 nan 0.000 0.215 12 P C 1.468 178.718 177.300 -0.084 0.000 1.153 12 P CA 2.089 64.987 63.100 -0.336 0.000 0.853 12 P CB -0.652 30.847 31.700 -0.335 0.000 0.788 13 A N -0.659 122.220 122.820 0.097 0.000 1.873 13 A HA -0.144 4.168 4.320 -0.013 0.000 0.215 13 A C 2.322 180.067 177.584 0.269 0.000 1.186 13 A CA 1.723 53.934 52.037 0.291 0.000 0.616 13 A CB -1.712 17.639 19.000 0.584 0.000 0.823 13 A HN 0.007 nan 8.150 nan 0.000 0.442 14 V N -0.918 119.101 119.914 0.176 0.000 2.332 14 V HA -0.325 3.787 4.120 -0.013 0.000 0.248 14 V C 2.553 178.729 176.094 0.136 0.000 1.055 14 V CA 2.108 64.497 62.300 0.148 0.000 1.038 14 V CB -1.029 30.799 31.823 0.008 0.000 0.651 14 V HN 0.694 nan 8.190 nan 0.000 0.450 15 c N 0.625 119.235 118.600 0.017 0.000 2.456 15 c HA -0.049 4.514 4.570 -0.013 0.000 0.279 15 c C 3.122 177.190 174.090 -0.037 0.000 1.427 15 c CA 0.929 57.244 56.329 -0.024 0.000 1.778 15 c CB -1.188 41.272 42.510 -0.083 0.000 1.842 15 c HN 0.778 nan 8.230 nan 0.000 0.531 16 S N 0.040 115.695 115.700 -0.074 0.000 2.474 16 S HA -0.067 4.395 4.470 -0.013 0.000 0.235 16 S C 1.229 175.589 174.600 -0.401 0.000 0.997 16 S CA 1.135 59.175 58.200 -0.267 0.000 0.949 16 S CB -0.719 62.223 63.200 -0.431 0.000 0.766 16 S HN 0.580 nan 8.310 nan 0.000 0.517 17 F N 1.286 121.155 119.950 -0.135 0.000 2.743 17 F HA 0.330 4.850 4.527 -0.013 0.000 0.297 17 F C 1.167 176.923 175.800 -0.074 0.000 1.131 17 F CA -0.005 57.933 58.000 -0.104 0.000 1.426 17 F CB 0.009 38.966 39.000 -0.073 0.000 1.116 17 F HN 0.132 nan 8.300 nan 0.000 0.583 18 Q N 1.613 121.442 119.800 0.048 0.000 2.490 18 Q HA 0.100 4.432 4.340 -0.013 0.000 0.226 18 Q C 0.914 176.897 176.000 -0.030 0.000 1.132 18 Q CA -0.059 55.749 55.803 0.009 0.000 0.928 18 Q CB 0.820 29.550 28.738 -0.012 0.000 1.299 18 Q HN 0.159 nan 8.270 nan 0.000 0.528 19 K N 0.287 120.671 120.400 -0.026 0.000 2.439 19 K HA 0.001 4.313 4.320 -0.013 0.000 0.197 19 K C 0.738 177.318 176.600 -0.033 0.000 1.041 19 K CA 0.305 56.568 56.287 -0.040 0.000 0.970 19 K CB 0.212 32.694 32.500 -0.030 0.000 0.773 19 K HN 0.562 nan 8.250 nan 0.000 0.479 20 S N -1.689 113.994 115.700 -0.027 0.000 2.579 20 S HA 0.697 5.160 4.470 -0.013 0.000 0.272 20 S C 0.018 174.601 174.600 -0.029 0.000 1.141 20 S CA -0.234 57.950 58.200 -0.026 0.000 0.843 20 S CB 2.436 65.624 63.200 -0.020 0.000 1.122 20 S HN 0.365 nan 8.310 nan 0.000 0.468 21 G N 1.278 110.060 108.800 -0.029 0.000 2.781 21 G HA2 0.146 4.099 3.960 -0.013 0.000 0.683 21 G HA3 0.146 4.099 3.960 -0.013 0.000 0.683 21 G C -0.141 174.736 174.900 -0.039 0.000 1.390 21 G CA -0.396 44.685 45.100 -0.032 0.000 0.850 21 G HN 2.195 nan 8.290 nan 0.000 0.557 22 S N -1.768 113.907 115.700 -0.041 0.000 2.585 22 S HA 0.556 5.018 4.470 -0.013 0.000 0.273 22 S C 0.267 174.833 174.600 -0.056 0.000 1.339 22 S CA 0.213 58.385 58.200 -0.046 0.000 1.028 22 S CB 1.783 64.957 63.200 -0.044 0.000 0.906 22 S HN 2.186 nan 8.310 nan 0.000 0.528 23 c N 4.273 122.835 118.600 -0.062 0.000 3.140 23 c HA 0.460 5.022 4.570 -0.013 0.000 0.374 23 c C -2.056 171.985 174.090 -0.082 0.000 1.055 23 c CA -1.087 55.197 56.329 -0.076 0.000 1.315 23 c CB 0.421 42.887 42.510 -0.073 0.000 1.732 23 c HN 0.810 nan 8.230 nan 0.000 0.532 24 P HA -0.075 nan 4.420 nan 0.000 0.217 24 P C 1.555 178.795 177.300 -0.100 0.000 1.148 24 P CA 2.032 65.085 63.100 -0.078 0.000 0.834 24 P CB 0.189 31.848 31.700 -0.068 0.000 0.783 25 G N -0.898 107.829 108.800 -0.121 0.000 2.462 25 G HA2 -0.244 3.708 3.960 -0.013 0.000 0.220 25 G HA3 -0.244 3.708 3.960 -0.013 0.000 0.220 25 G C 1.618 176.396 174.900 -0.203 0.000 1.121 25 G CA 0.781 45.778 45.100 -0.171 0.000 0.758 25 G HN 0.213 nan 8.290 nan 0.000 0.559 26 S N 0.196 115.807 115.700 -0.148 0.000 2.419 26 S HA -0.039 4.423 4.470 -0.013 0.000 0.235 26 S C 2.134 176.652 174.600 -0.136 0.000 1.019 26 S CA 1.114 59.232 58.200 -0.136 0.000 0.982 26 S CB -0.125 63.019 63.200 -0.094 0.000 0.789 26 S HN 0.527 nan 8.310 nan 0.000 0.490 27 G N -0.190 108.536 108.800 -0.124 0.000 3.393 27 G HA2 0.376 4.328 3.960 -0.013 0.000 0.255 27 G HA3 0.376 4.328 3.960 -0.013 0.000 0.255 27 G C -0.177 174.649 174.900 -0.124 0.000 1.097 27 G CA -0.209 44.829 45.100 -0.103 0.000 0.780 27 G HN 0.313 nan 8.290 nan 0.000 0.540 28 L N 1.517 122.622 121.223 -0.197 0.000 2.335 28 L HA 0.512 4.844 4.340 -0.013 0.000 0.268 28 L C 0.094 176.722 176.870 -0.403 0.000 1.037 28 L CA -0.917 53.792 54.840 -0.218 0.000 0.895 28 L CB 0.704 42.654 42.059 -0.181 0.000 1.266 28 L HN -0.124 nan 8.230 nan 0.000 0.439 29 R N 2.689 123.021 120.500 -0.280 0.000 4.680 29 R HA 0.292 4.624 4.340 -0.013 0.000 0.222 29 R C -0.188 176.072 176.300 -0.067 0.000 1.803 29 R CA -0.053 55.873 56.100 -0.291 0.000 1.560 29 R CB -0.563 29.756 30.300 0.033 0.000 1.412 29 R HN 0.559 nan 8.270 nan 0.000 0.815 30 T N -0.353 114.052 114.554 -0.248 0.000 3.012 30 T HA 0.378 4.721 4.350 -0.013 0.000 0.330 30 T C -0.985 173.808 174.700 0.155 0.000 1.321 30 T CA -0.595 61.614 62.100 0.182 0.000 1.067 30 T CB 0.702 69.661 68.868 0.151 0.000 1.235 30 T HN 0.140 nan 8.240 nan 0.000 0.479 31 F N 3.489 123.707 119.950 0.446 0.000 2.529 31 F HA 0.431 4.951 4.527 -0.012 0.000 0.365 31 F C 1.611 177.514 175.800 0.171 0.000 1.102 31 F CA 0.513 58.729 58.000 0.360 0.000 1.271 31 F CB 1.104 40.305 39.000 0.334 0.000 1.120 31 F HN 0.631 nan 8.300 nan 0.000 0.579 32 T N 1.273 115.987 114.554 0.266 0.000 2.907 32 T HA 0.658 5.000 4.350 -0.013 0.000 0.290 32 T C -0.365 174.359 174.700 0.039 0.000 1.066 32 T CA -1.007 61.191 62.100 0.163 0.000 1.012 32 T CB 1.316 70.277 68.868 0.155 0.000 1.184 32 T HN 0.330 nan 8.240 nan 0.000 0.522 33 I N 1.765 122.270 120.570 -0.108 0.000 2.471 33 I HA 0.171 4.333 4.170 -0.013 0.000 0.286 33 I C 1.607 177.442 176.117 -0.471 0.000 1.079 33 I CA -0.353 60.622 61.300 -0.542 0.000 1.398 33 I CB 0.634 38.034 38.000 -0.999 0.000 1.403 33 I HN 0.882 nan 8.210 nan 0.000 0.530 34 H N 5.283 124.079 119.070 -0.458 0.000 2.361 34 H HA 0.308 4.856 4.556 -0.012 0.000 0.308 34 H C 0.772 176.005 175.328 -0.158 0.000 1.053 34 H CA 0.465 56.527 56.048 0.023 0.000 1.377 34 H CB 0.729 30.535 29.762 0.075 0.000 1.434 34 H HN 0.692 nan 8.280 nan 0.000 0.548 35 G N 0.236 108.754 108.800 -0.470 0.000 2.451 35 G HA2 0.351 4.304 3.960 -0.013 0.000 0.292 35 G HA3 0.351 4.304 3.960 -0.013 0.000 0.292 35 G C -2.354 172.149 174.900 -0.663 0.000 1.427 35 G CA -0.661 44.220 45.100 -0.365 0.000 0.792 35 G HN 0.233 nan 8.290 nan 0.000 0.498 36 L N 0.647 121.747 121.223 -0.206 0.000 2.316 36 L HA 0.792 5.124 4.340 -0.013 0.000 0.280 36 L C -1.465 175.596 176.870 0.317 0.000 1.006 36 L CA -1.314 53.452 54.840 -0.123 0.000 0.836 36 L CB 0.604 42.433 42.059 -0.385 0.000 1.221 36 L HN 0.494 nan 8.230 nan 0.000 0.418 37 W N 6.593 127.923 121.300 0.049 0.000 2.294 37 W HA 0.479 5.129 4.660 -0.016 0.000 0.314 37 W C -2.346 174.233 176.519 0.099 0.000 1.044 37 W CA -3.248 54.087 57.345 -0.018 0.000 1.284 37 W CB 0.590 29.907 29.460 -0.239 0.000 1.231 37 W HN 0.418 nan 8.180 nan 0.000 0.419 38 P HA 0.027 nan 4.420 nan 0.000 0.269 38 P C -0.037 177.234 177.300 -0.048 0.000 1.209 38 P CA 0.425 63.465 63.100 -0.100 0.000 0.776 38 P CB 0.887 32.388 31.700 -0.331 0.000 0.876 39 Q N 1.745 121.515 119.800 -0.051 0.000 2.399 39 Q HA 0.586 4.918 4.340 -0.013 0.000 0.276 39 Q C -0.960 175.039 176.000 -0.001 0.000 1.098 39 Q CA -0.724 55.034 55.803 -0.075 0.000 0.827 39 Q CB 2.463 31.142 28.738 -0.099 0.000 1.386 39 Q HN 0.264 nan 8.270 nan 0.000 0.443 40 Q N -0.350 119.432 119.800 -0.030 0.000 2.263 40 Q HA 0.318 4.650 4.340 -0.013 0.000 0.262 40 Q C -1.274 174.713 176.000 -0.022 0.000 0.984 40 Q CA -0.053 55.743 55.803 -0.011 0.000 0.813 40 Q CB 1.317 30.049 28.738 -0.009 0.000 1.299 40 Q HN 0.679 nan 8.270 nan 0.000 0.428 41 S N 3.196 118.892 115.700 -0.008 0.000 3.559 41 S HA -0.139 4.323 4.470 -0.013 0.000 0.369 41 S C 0.856 175.455 174.600 -0.001 0.000 0.987 41 S CA 1.389 59.587 58.200 -0.003 0.000 1.187 41 S CB -1.797 61.397 63.200 -0.010 0.000 0.914 41 S HN 1.779 nan 8.310 nan 0.000 0.480 42 G N -0.824 107.982 108.800 0.011 0.000 2.153 42 G HA2 -0.241 3.712 3.960 -0.013 0.000 0.252 42 G HA3 -0.241 3.712 3.960 -0.013 0.000 0.252 42 G C 0.066 174.942 174.900 -0.041 0.000 0.994 42 G CA 0.737 45.849 45.100 0.020 0.000 0.698 42 G HN 1.270 nan 8.290 nan 0.000 0.521 43 T N -1.002 113.495 114.554 -0.094 0.000 2.900 43 T HA 0.626 4.968 4.350 -0.013 0.000 0.303 43 T C 0.081 174.654 174.700 -0.212 0.000 1.142 43 T CA 0.636 62.646 62.100 -0.151 0.000 1.007 43 T CB 1.691 70.500 68.868 -0.098 0.000 1.156 43 T HN 0.838 nan 8.240 nan 0.000 0.490 44 S N 3.029 118.564 115.700 -0.275 0.000 2.531 44 S HA 0.490 4.952 4.470 -0.013 0.000 0.279 44 S C -0.230 174.267 174.600 -0.172 0.000 1.305 44 S CA -0.548 57.495 58.200 -0.262 0.000 1.058 44 S CB -0.387 62.628 63.200 -0.308 0.000 0.899 44 S HN 0.531 nan 8.310 nan 0.000 0.493 45 L N 5.509 126.655 121.223 -0.128 0.000 2.264 45 L HA 0.449 4.781 4.340 -0.013 0.000 0.289 45 L C 0.522 177.297 176.870 -0.160 0.000 1.044 45 L CA -0.507 54.262 54.840 -0.118 0.000 0.807 45 L CB 1.240 43.254 42.059 -0.075 0.000 1.192 45 L HN 0.771 nan 8.230 nan 0.000 0.425 46 T N -1.065 113.364 114.554 -0.208 0.000 2.906 46 T HA 0.371 4.713 4.350 -0.013 0.000 0.295 46 T C 0.110 174.647 174.700 -0.270 0.000 1.075 46 T CA -0.911 61.001 62.100 -0.314 0.000 1.005 46 T CB 1.624 70.259 68.868 -0.387 0.000 1.136 46 T HN 0.546 nan 8.240 nan 0.000 0.498 47 N N -0.363 118.142 118.700 -0.326 0.000 2.705 47 N HA -0.150 4.582 4.740 -0.013 0.000 0.255 47 N C -0.266 175.130 175.510 -0.191 0.000 1.008 47 N CA 0.423 53.323 53.050 -0.250 0.000 0.742 47 N CB -2.023 36.349 38.487 -0.192 0.000 0.906 47 N HN 0.768 nan 8.380 nan 0.000 0.541 48 c N 0.479 118.951 118.600 -0.212 0.000 2.539 48 c HA 0.313 4.876 4.570 -0.013 0.000 0.392 48 c C -1.405 172.607 174.090 -0.131 0.000 1.269 48 c CA -1.008 55.229 56.329 -0.153 0.000 2.250 48 c CB 0.484 42.902 42.510 -0.153 0.000 2.584 48 c HN 0.285 nan 8.230 nan 0.000 0.589 49 P HA 0.391 nan 4.420 nan 0.000 0.271 49 P C 0.130 177.410 177.300 -0.033 0.000 1.233 49 P CA 0.962 64.036 63.100 -0.045 0.000 0.764 49 P CB 0.380 32.066 31.700 -0.023 0.000 0.825 50 G N 1.224 110.017 108.800 -0.011 0.000 2.706 50 G HA2 0.404 4.356 3.960 -0.013 0.000 0.307 50 G HA3 0.404 4.356 3.960 -0.013 0.000 0.307 50 G C -1.068 173.917 174.900 0.140 0.000 1.307 50 G CA -0.509 44.619 45.100 0.045 0.000 0.790 50 G HN 0.271 nan 8.290 nan 0.000 0.503 51 S N 1.565 117.426 115.700 0.269 0.000 2.564 51 S HA 0.439 4.901 4.470 -0.013 0.000 0.278 51 S C -2.225 172.620 174.600 0.407 0.000 1.333 51 S CA -0.382 57.990 58.200 0.288 0.000 1.048 51 S CB 1.175 64.535 63.200 0.268 0.000 0.900 51 S HN 0.362 nan 8.310 nan 0.000 0.505 52 P HA 0.145 nan 4.420 nan 0.000 0.272 52 P C -0.300 177.192 177.300 0.320 0.000 1.223 52 P CA -0.521 62.752 63.100 0.289 0.000 0.784 52 P CB 0.309 32.108 31.700 0.164 0.000 0.923 53 F N 2.302 122.416 119.950 0.273 0.000 2.572 53 F HA 0.127 4.646 4.527 -0.014 0.000 0.370 53 F C 0.359 176.140 175.800 -0.032 0.000 1.103 53 F CA 0.409 58.458 58.000 0.083 0.000 1.286 53 F CB 0.090 39.225 39.000 0.224 0.000 1.105 53 F HN 0.149 nan 8.300 nan 0.000 0.583 54 D N 6.501 126.302 120.400 -0.998 0.000 2.440 54 D HA 0.107 4.739 4.640 -0.013 0.000 0.252 54 D C 0.721 176.410 176.300 -1.020 0.000 1.180 54 D CA -0.416 53.149 54.000 -0.725 0.000 0.894 54 D CB 0.858 41.408 40.800 -0.415 0.000 1.111 54 D HN 0.572 nan 8.370 nan 0.000 0.544 55 I N 3.434 123.513 120.570 -0.818 0.000 2.335 55 I HA -0.217 3.945 4.170 -0.013 0.000 0.251 55 I C 2.182 178.118 176.117 -0.301 0.000 1.129 55 I CA 2.125 63.134 61.300 -0.484 0.000 1.402 55 I CB -0.251 37.732 38.000 -0.029 0.000 1.069 55 I HN 0.579 nan 8.210 nan 0.000 0.424 56 T N -2.554 111.853 114.554 -0.245 0.000 2.962 56 T HA -0.167 4.175 4.350 -0.013 0.000 0.270 56 T C 1.826 176.432 174.700 -0.156 0.000 1.088 56 T CA 1.104 63.112 62.100 -0.153 0.000 1.127 56 T CB -0.536 68.262 68.868 -0.117 0.000 0.883 56 T HN 0.390 nan 8.240 nan 0.000 0.493 57 K N 1.109 121.361 120.400 -0.247 0.000 2.439 57 K HA 0.182 4.494 4.320 -0.013 0.000 0.197 57 K C 1.588 178.137 176.600 -0.086 0.000 1.041 57 K CA 1.016 57.191 56.287 -0.187 0.000 0.970 57 K CB -0.197 32.136 32.500 -0.277 0.000 0.773 57 K HN 0.698 nan 8.250 nan 0.000 0.479 58 I N -2.606 117.842 120.570 -0.204 0.000 3.833 58 I HA 0.136 4.298 4.170 -0.013 0.000 0.328 58 I C 1.367 177.341 176.117 -0.238 0.000 1.554 58 I CA -0.256 60.876 61.300 -0.279 0.000 1.116 58 I CB 0.622 38.251 38.000 -0.620 0.000 1.182 58 I HN -0.138 nan 8.210 nan 0.000 0.459 59 S N 1.443 117.111 115.700 -0.055 0.000 2.399 59 S HA -0.270 4.193 4.470 -0.013 0.000 0.231 59 S C 2.052 176.646 174.600 -0.011 0.000 1.022 59 S CA 1.626 59.810 58.200 -0.027 0.000 0.983 59 S CB -0.999 62.206 63.200 0.007 0.000 0.803 59 S HN 0.778 nan 8.310 nan 0.000 0.480 60 H N 1.342 120.361 119.070 -0.085 0.000 2.546 60 H HA 0.210 4.757 4.556 -0.014 0.000 0.277 60 H C 1.475 176.765 175.328 -0.062 0.000 1.004 60 H CA 0.885 56.897 56.048 -0.060 0.000 1.231 60 H CB -0.416 29.316 29.762 -0.051 0.000 1.382 60 H HN 0.471 nan 8.280 nan 0.000 0.580 61 L N 0.115 120.998 121.223 -0.566 0.000 2.766 61 L HA 0.121 4.454 4.340 -0.013 0.000 0.242 61 L C 2.579 179.268 176.870 -0.300 0.000 1.136 61 L CA 0.045 54.617 54.840 -0.447 0.000 0.933 61 L CB 0.109 41.828 42.059 -0.566 0.000 1.241 61 L HN 0.150 nan 8.230 nan 0.000 0.522 62 Q N 0.598 120.251 119.800 -0.245 0.000 2.062 62 Q HA -0.296 4.036 4.340 -0.013 0.000 0.209 62 Q C 2.299 178.302 176.000 0.004 0.000 0.996 62 Q CA 2.599 58.324 55.803 -0.129 0.000 0.859 62 Q CB -0.045 28.688 28.738 -0.009 0.000 0.920 62 Q HN 0.384 nan 8.270 nan 0.000 0.415 63 S N -0.614 115.095 115.700 0.014 0.000 2.368 63 S HA -0.214 4.248 4.470 -0.013 0.000 0.225 63 S C 1.860 176.499 174.600 0.066 0.000 1.030 63 S CA 1.683 59.917 58.200 0.057 0.000 0.999 63 S CB -0.141 63.083 63.200 0.041 0.000 0.844 63 S HN 0.503 nan 8.310 nan 0.000 0.459 64 Q N 0.261 120.074 119.800 0.021 0.000 2.084 64 Q HA -0.007 4.325 4.340 -0.013 0.000 0.202 64 Q C 2.292 178.345 176.000 0.090 0.000 0.978 64 Q CA 1.491 57.319 55.803 0.042 0.000 0.844 64 Q CB -0.307 28.431 28.738 -0.000 0.000 0.898 64 Q HN 0.504 nan 8.270 nan 0.000 0.426 65 L N 0.855 122.090 121.223 0.020 0.000 2.131 65 L HA -0.182 4.151 4.340 -0.013 0.000 0.210 65 L C 1.894 179.025 176.870 0.434 0.000 1.092 65 L CA 0.563 55.449 54.840 0.075 0.000 0.759 65 L CB -0.436 41.254 42.059 -0.615 0.000 0.903 65 L HN 0.273 nan 8.230 nan 0.000 0.435 66 N N -0.664 118.274 118.700 0.397 0.000 2.223 66 N HA -0.132 4.601 4.740 -0.013 0.000 0.185 66 N C 1.791 177.483 175.510 0.302 0.000 1.016 66 N CA 1.691 54.987 53.050 0.410 0.000 0.863 66 N CB -0.216 38.432 38.487 0.268 0.000 0.983 66 N HN 0.290 nan 8.380 nan 0.000 0.429 67 T N 0.731 115.429 114.554 0.240 0.000 2.939 67 T HA 0.203 4.545 4.350 -0.013 0.000 0.254 67 T C 1.994 176.828 174.700 0.224 0.000 1.041 67 T CA 0.310 62.526 62.100 0.193 0.000 1.142 67 T CB 0.224 69.176 68.868 0.140 0.000 0.874 67 T HN 0.083 nan 8.240 nan 0.000 0.452 68 L N -1.214 120.163 121.223 0.258 0.000 2.375 68 L HA 0.227 4.559 4.340 -0.013 0.000 0.215 68 L C 1.090 178.184 176.870 0.373 0.000 1.108 68 L CA 0.379 55.378 54.840 0.265 0.000 0.830 68 L CB 0.189 42.377 42.059 0.215 0.000 0.959 68 L HN 0.320 nan 8.230 nan 0.000 0.457 69 W N 2.823 124.307 121.300 0.306 0.000 1.380 69 W HA 0.335 4.986 4.660 -0.015 0.000 0.298 69 W C -2.662 174.243 176.519 0.642 0.000 0.837 69 W CA -2.637 54.982 57.345 0.457 0.000 2.343 69 W CB 0.408 30.129 29.460 0.435 0.000 2.070 69 W HN -0.128 nan 8.180 nan 0.000 0.500 70 P HA 0.022 nan 4.420 nan 0.000 0.274 70 P C -0.076 177.499 177.300 0.458 0.000 1.237 70 P CA -0.204 63.172 63.100 0.460 0.000 0.793 70 P CB 1.101 32.953 31.700 0.253 0.000 0.977 71 N N 1.533 120.358 118.700 0.209 0.000 2.401 71 N HA 0.048 4.780 4.740 -0.013 0.000 0.255 71 N C 0.973 176.418 175.510 -0.109 0.000 1.110 71 N CA -0.159 52.864 53.050 -0.044 0.000 0.949 71 N CB 0.324 38.722 38.487 -0.148 0.000 1.110 71 N HN 0.166 nan 8.380 nan 0.000 0.490 72 V N 2.740 122.552 119.914 -0.169 0.000 3.541 72 V HA 0.075 4.188 4.120 -0.013 0.000 0.267 72 V C 1.570 177.567 176.094 -0.163 0.000 1.213 72 V CA 0.832 63.052 62.300 -0.135 0.000 1.149 72 V CB -0.486 31.262 31.823 -0.124 0.000 0.822 72 V HN 0.535 nan 8.190 nan 0.000 0.462 73 L N 0.695 121.786 121.223 -0.219 0.000 2.249 73 L HA 0.323 4.655 4.340 -0.013 0.000 0.207 73 L C 1.359 178.144 176.870 -0.141 0.000 1.090 73 L CA 0.659 55.392 54.840 -0.179 0.000 0.802 73 L CB -0.008 41.922 42.059 -0.214 0.000 0.947 73 L HN 0.551 nan 8.230 nan 0.000 0.453 74 R N -0.933 119.477 120.500 -0.150 0.000 2.692 74 R HA 0.535 4.868 4.340 -0.013 0.000 0.269 74 R C -0.941 175.294 176.300 -0.110 0.000 1.030 74 R CA -0.508 55.523 56.100 -0.114 0.000 0.882 74 R CB 1.295 31.530 30.300 -0.108 0.000 1.250 74 R HN -0.179 nan 8.270 nan 0.000 0.465 75 A N 2.155 124.923 122.820 -0.086 0.000 3.046 75 A HA 0.105 4.417 4.320 -0.013 0.000 0.259 75 A C -0.214 177.311 177.584 -0.098 0.000 1.843 75 A CA -0.081 51.908 52.037 -0.080 0.000 1.451 75 A CB -1.048 17.917 19.000 -0.058 0.000 1.025 75 A HN 0.562 nan 8.150 nan 0.000 0.625 76 N N 0.747 119.368 118.700 -0.132 0.000 2.710 76 N HA 0.091 4.823 4.740 -0.013 0.000 0.244 76 N C -0.143 175.209 175.510 -0.263 0.000 1.321 76 N CA -0.398 52.551 53.050 -0.167 0.000 0.758 76 N CB 0.476 38.886 38.487 -0.127 0.000 1.284 76 N HN 0.281 nan 8.380 nan 0.000 0.530 77 N N 1.089 119.542 118.700 -0.411 0.000 2.084 77 N HA -0.113 4.619 4.740 -0.013 0.000 0.190 77 N C 1.287 176.005 175.510 -1.320 0.000 1.030 77 N CA 1.259 53.803 53.050 -0.842 0.000 0.849 77 N CB 0.109 37.972 38.487 -1.041 0.000 1.012 77 N HN 0.606 nan 8.380 nan 0.000 0.423 78 Q N 0.644 119.867 119.800 -0.962 0.000 2.112 78 Q HA -0.220 4.112 4.340 -0.013 0.000 0.206 78 Q C 2.074 177.859 176.000 -0.358 0.000 0.987 78 Q CA 1.405 56.885 55.803 -0.539 0.000 0.858 78 Q CB -0.177 28.475 28.738 -0.144 0.000 0.905 78 Q HN 0.510 nan 8.270 nan 0.000 0.420 79 Q N -0.333 119.324 119.800 -0.240 0.000 2.135 79 Q HA -0.208 4.124 4.340 -0.013 0.000 0.204 79 Q C 1.837 177.841 176.000 0.006 0.000 0.981 79 Q CA 1.246 56.988 55.803 -0.103 0.000 0.856 79 Q CB -0.090 28.609 28.738 -0.064 0.000 0.902 79 Q HN 0.313 nan 8.270 nan 0.000 0.425 80 F N -0.228 119.589 119.950 -0.221 0.000 2.113 80 F HA -0.174 4.347 4.527 -0.011 0.000 0.297 80 F C 1.450 177.295 175.800 0.075 0.000 1.103 80 F CA 0.945 58.929 58.000 -0.028 0.000 1.248 80 F CB -0.558 38.414 39.000 -0.046 0.000 0.999 80 F HN 0.225 nan 8.300 nan 0.000 0.475 81 W N -0.001 121.138 121.300 -0.268 0.000 2.358 81 W HA -0.127 4.527 4.660 -0.011 0.000 0.303 81 W C 2.972 179.215 176.519 -0.461 0.000 1.208 81 W CA 1.307 58.358 57.345 -0.489 0.000 1.274 81 W CB -1.891 27.242 29.460 -0.546 0.000 1.138 81 W HN 0.109 nan 8.180 nan 0.000 0.515 82 S N -0.726 114.565 115.700 -0.682 0.000 2.368 82 S HA -0.269 4.193 4.470 -0.013 0.000 0.225 82 S C 1.856 176.414 174.600 -0.070 0.000 1.030 82 S CA 1.997 59.675 58.200 -0.870 0.000 0.999 82 S CB -0.540 62.255 63.200 -0.675 0.000 0.844 82 S HN 0.359 nan 8.310 nan 0.000 0.459 83 H N 1.180 120.242 119.070 -0.013 0.000 2.321 83 H HA 0.014 4.563 4.556 -0.012 0.000 0.300 83 H C 2.125 177.552 175.328 0.165 0.000 1.087 83 H CA 2.203 58.314 56.048 0.106 0.000 1.319 83 H CB -0.266 29.618 29.762 0.203 0.000 1.379 83 H HN 0.320 nan 8.280 nan 0.000 0.501 84 E N -0.004 120.278 120.200 0.137 0.000 2.106 84 E HA -0.190 4.153 4.350 -0.013 0.000 0.192 84 E C 2.236 178.965 176.600 0.214 0.000 0.984 84 E CA 0.811 57.373 56.400 0.270 0.000 0.806 84 E CB -0.655 29.350 29.700 0.508 0.000 0.750 84 E HN 0.695 nan 8.360 nan 0.000 0.458 85 W N 1.850 123.208 121.300 0.096 0.000 2.378 85 W HA -0.176 4.474 4.660 -0.017 0.000 0.313 85 W C 1.671 178.156 176.519 -0.057 0.000 1.197 85 W CA 1.914 59.283 57.345 0.040 0.000 1.304 85 W CB -0.335 29.365 29.460 0.400 0.000 1.148 85 W HN 0.008 nan 8.180 nan 0.000 0.494 86 T N 0.976 115.422 114.554 -0.180 0.000 2.746 86 T HA -0.260 4.082 4.350 -0.013 0.000 0.267 86 T C 1.835 176.280 174.700 -0.424 0.000 1.039 86 T CA 2.138 64.064 62.100 -0.289 0.000 1.142 86 T CB -0.376 68.469 68.868 -0.040 0.000 0.866 86 T HN 0.150 nan 8.240 nan 0.000 0.444 87 K N -0.631 119.476 120.400 -0.489 0.000 2.167 87 K HA -0.059 4.253 4.320 -0.013 0.000 0.203 87 K C 1.921 178.040 176.600 -0.802 0.000 1.052 87 K CA 0.991 56.875 56.287 -0.671 0.000 0.956 87 K CB 0.158 32.111 32.500 -0.912 0.000 0.735 87 K HN 0.464 nan 8.250 nan 0.000 0.451 88 H N -2.339 116.504 119.070 -0.378 0.000 2.258 88 H HA 0.149 4.697 4.556 -0.014 0.000 0.250 88 H C 1.954 176.994 175.328 -0.480 0.000 0.908 88 H CA 0.717 56.585 56.048 -0.301 0.000 1.096 88 H CB -0.215 29.535 29.762 -0.019 0.000 1.422 88 H HN 0.285 nan 8.280 nan 0.000 0.469 89 G N 1.458 109.838 108.800 -0.700 0.000 2.469 89 G HA2 -0.313 3.639 3.960 -0.013 0.000 0.220 89 G HA3 -0.313 3.639 3.960 -0.013 0.000 0.220 89 G C 1.841 175.845 174.900 -1.494 0.000 1.136 89 G CA 2.236 46.403 45.100 -1.554 0.000 0.759 89 G HN 0.520 nan 8.290 nan 0.000 0.562 90 T N -1.542 112.115 114.554 -1.496 0.000 2.849 90 T HA -0.190 4.152 4.350 -0.013 0.000 0.270 90 T C 2.155 176.579 174.700 -0.460 0.000 1.066 90 T CA 1.393 62.931 62.100 -0.936 0.000 1.130 90 T CB -0.853 67.628 68.868 -0.645 0.000 0.864 90 T HN 0.236 nan 8.240 nan 0.000 0.481 91 c N 2.307 120.659 118.600 -0.414 0.000 2.491 91 c HA 0.201 4.763 4.570 -0.013 0.000 0.277 91 c C 2.619 176.579 174.090 -0.217 0.000 1.455 91 c CA 0.550 56.737 56.329 -0.235 0.000 1.758 91 c CB -1.483 40.906 42.510 -0.202 0.000 1.745 91 c HN 0.803 nan 8.230 nan 0.000 0.558 92 S N -0.863 114.651 115.700 -0.310 0.000 2.730 92 S HA 0.099 4.561 4.470 -0.013 0.000 0.244 92 S C 0.972 175.658 174.600 0.143 0.000 1.022 92 S CA -0.101 57.860 58.200 -0.398 0.000 1.014 92 S CB -0.490 62.259 63.200 -0.750 0.000 0.963 92 S HN 0.647 nan 8.310 nan 0.000 0.540 93 E N 2.458 122.713 120.200 0.091 0.000 2.338 93 E HA -0.140 4.202 4.350 -0.013 0.000 0.197 93 E C 1.784 178.527 176.600 0.238 0.000 1.007 93 E CA 1.235 57.779 56.400 0.241 0.000 0.849 93 E CB -0.181 29.642 29.700 0.206 0.000 0.774 93 E HN 0.749 nan 8.360 nan 0.000 0.506 94 S N -0.658 115.184 115.700 0.236 0.000 2.400 94 S HA -0.173 4.289 4.470 -0.013 0.000 0.232 94 S C 1.954 176.656 174.600 0.170 0.000 1.025 94 S CA 1.652 59.968 58.200 0.193 0.000 0.993 94 S CB -0.361 62.959 63.200 0.200 0.000 0.808 94 S HN 0.385 nan 8.310 nan 0.000 0.478 95 T N -3.296 111.404 114.554 0.243 0.000 2.958 95 T HA 0.436 4.778 4.350 -0.013 0.000 0.256 95 T C -0.137 174.410 174.700 -0.254 0.000 0.983 95 T CA -0.499 61.598 62.100 -0.006 0.000 0.924 95 T CB -0.144 68.700 68.868 -0.040 0.000 1.136 95 T HN 0.270 nan 8.240 nan 0.000 0.506 96 F N 3.928 124.056 119.950 0.298 0.000 2.500 96 F HA 0.503 5.030 4.527 -0.001 0.000 0.349 96 F C 0.154 176.145 175.800 0.319 0.000 1.127 96 F CA -1.580 56.596 58.000 0.293 0.000 0.998 96 F CB 1.029 40.239 39.000 0.350 0.000 1.237 96 F HN 0.095 nan 8.300 nan 0.000 0.439 97 N N 1.191 120.105 118.700 0.357 0.000 2.288 97 N HA 0.016 4.748 4.740 -0.013 0.000 0.237 97 N C 1.026 176.700 175.510 0.272 0.000 1.311 97 N CA -0.422 52.800 53.050 0.286 0.000 0.909 97 N CB 0.462 39.031 38.487 0.138 0.000 1.167 97 N HN 0.705 nan 8.380 nan 0.000 0.476 98 Q N -0.462 119.286 119.800 -0.086 0.000 2.077 98 Q HA -0.280 4.052 4.340 -0.013 0.000 0.206 98 Q C 1.772 177.848 176.000 0.128 0.000 0.989 98 Q CA 2.331 57.872 55.803 -0.437 0.000 0.853 98 Q CB -0.481 27.692 28.738 -0.942 0.000 0.907 98 Q HN 0.791 nan 8.270 nan 0.000 0.418 99 A N 0.532 123.405 122.820 0.088 0.000 1.902 99 A HA -0.139 4.173 4.320 -0.013 0.000 0.217 99 A C 2.247 179.989 177.584 0.263 0.000 1.181 99 A CA 1.827 53.981 52.037 0.196 0.000 0.623 99 A CB -0.939 18.161 19.000 0.166 0.000 0.818 99 A HN 0.569 nan 8.150 nan 0.000 0.443 100 A N -1.720 121.262 122.820 0.271 0.000 1.969 100 A HA -0.050 4.262 4.320 -0.013 0.000 0.218 100 A C 2.110 179.875 177.584 0.303 0.000 1.169 100 A CA 1.578 53.803 52.037 0.313 0.000 0.635 100 A CB -0.728 18.510 19.000 0.398 0.000 0.810 100 A HN 0.751 nan 8.150 nan 0.000 0.445 101 Y N -0.644 119.791 120.300 0.225 0.000 2.133 101 Y HA -0.186 4.354 4.550 -0.016 0.000 0.287 101 Y C 1.873 177.725 175.900 -0.079 0.000 1.134 101 Y CA 1.936 60.070 58.100 0.056 0.000 1.133 101 Y CB -0.485 38.147 38.460 0.287 0.000 0.987 101 Y HN 0.257 nan 8.280 nan 0.000 0.502 102 F N 0.561 120.557 119.950 0.077 0.000 2.234 102 F HA -0.087 4.432 4.527 -0.013 0.000 0.299 102 F C 2.356 178.077 175.800 -0.130 0.000 1.087 102 F CA 1.639 59.605 58.000 -0.057 0.000 1.340 102 F CB -0.397 38.540 39.000 -0.104 0.000 1.031 102 F HN 0.017 nan 8.300 nan 0.000 0.500 103 K N 1.051 121.481 120.400 0.051 0.000 2.097 103 K HA -0.104 4.208 4.320 -0.013 0.000 0.205 103 K C 1.855 178.358 176.600 -0.162 0.000 1.050 103 K CA 1.353 57.626 56.287 -0.025 0.000 0.938 103 K CB -0.685 31.847 32.500 0.053 0.000 0.718 103 K HN 0.259 nan 8.250 nan 0.000 0.442 104 L N 0.090 121.148 121.223 -0.275 0.000 2.012 104 L HA -0.197 4.135 4.340 -0.013 0.000 0.210 104 L C 2.451 178.930 176.870 -0.651 0.000 1.073 104 L CA 1.540 56.069 54.840 -0.519 0.000 0.748 104 L CB -0.738 40.841 42.059 -0.801 0.000 0.891 104 L HN 0.338 nan 8.230 nan 0.000 0.431 105 A N -0.586 121.873 122.820 -0.602 0.000 1.908 105 A HA -0.170 4.143 4.320 -0.013 0.000 0.218 105 A C 2.303 179.677 177.584 -0.350 0.000 1.181 105 A CA 1.873 53.592 52.037 -0.531 0.000 0.627 105 A CB -0.841 17.969 19.000 -0.316 0.000 0.818 105 A HN 0.223 nan 8.150 nan 0.000 0.445 106 V N 0.606 120.417 119.914 -0.172 0.000 2.295 106 V HA -0.247 3.865 4.120 -0.013 0.000 0.246 106 V C 2.213 178.214 176.094 -0.156 0.000 1.049 106 V CA 2.373 64.624 62.300 -0.082 0.000 1.024 106 V CB -0.795 31.007 31.823 -0.036 0.000 0.648 106 V HN 0.513 nan 8.190 nan 0.000 0.447 107 D N -0.461 119.802 120.400 -0.228 0.000 2.117 107 D HA -0.162 4.470 4.640 -0.013 0.000 0.197 107 D C 2.187 178.296 176.300 -0.319 0.000 0.987 107 D CA 1.415 55.282 54.000 -0.221 0.000 0.829 107 D CB -0.260 40.410 40.800 -0.217 0.000 0.961 107 D HN 0.363 nan 8.370 nan 0.000 0.460 108 M N 0.011 119.234 119.600 -0.628 0.000 2.117 108 M HA -0.168 4.304 4.480 -0.013 0.000 0.262 108 M C 2.235 178.219 176.300 -0.525 0.000 1.065 108 M CA 1.144 55.901 55.300 -0.904 0.000 1.114 108 M CB -0.059 31.323 32.600 -2.030 0.000 1.361 108 M HN -0.125 nan 8.290 nan 0.000 0.408 109 R N 1.118 121.420 120.500 -0.330 0.000 2.081 109 R HA -0.098 4.234 4.340 -0.013 0.000 0.235 109 R C 1.492 177.863 176.300 0.119 0.000 1.131 109 R CA 1.704 57.907 56.100 0.173 0.000 0.960 109 R CB -0.703 29.739 30.300 0.238 0.000 0.856 109 R HN 0.337 nan 8.270 nan 0.000 0.436 110 N N 0.535 119.254 118.700 0.032 0.000 2.520 110 N HA -0.071 4.662 4.740 -0.013 0.000 0.185 110 N C 0.132 175.686 175.510 0.073 0.000 1.068 110 N CA 0.795 53.878 53.050 0.056 0.000 0.911 110 N CB -0.052 38.449 38.487 0.023 0.000 0.961 110 N HN 0.315 nan 8.380 nan 0.000 0.446 111 N N -0.793 117.946 118.700 0.066 0.000 2.187 111 N HA -0.007 4.725 4.740 -0.013 0.000 0.212 111 N C -0.791 174.846 175.510 0.211 0.000 1.152 111 N CA -0.003 53.121 53.050 0.124 0.000 0.872 111 N CB 0.565 39.103 38.487 0.085 0.000 1.025 111 N HN 0.186 nan 8.380 nan 0.000 0.514 112 Y N 1.323 121.638 120.300 0.025 0.000 2.592 112 Y HA 0.167 4.709 4.550 -0.013 0.000 0.354 112 Y C -0.822 175.105 175.900 0.045 0.000 1.063 112 Y CA -1.142 56.867 58.100 -0.152 0.000 1.205 112 Y CB 0.248 38.561 38.460 -0.246 0.000 1.106 112 Y HN -0.194 nan 8.280 nan 0.000 0.649 113 D N 3.912 124.419 120.400 0.178 0.000 2.422 113 D HA 0.144 4.777 4.640 -0.013 0.000 0.227 113 D C 1.058 177.454 176.300 0.159 0.000 1.190 113 D CA 0.342 54.454 54.000 0.186 0.000 0.905 113 D CB 0.381 41.282 40.800 0.167 0.000 1.034 113 D HN 0.641 nan 8.370 nan 0.000 0.507 114 I N 3.400 124.012 120.570 0.071 0.000 2.142 114 I HA -0.247 3.915 4.170 -0.013 0.000 0.240 114 I C 2.054 178.245 176.117 0.122 0.000 1.078 114 I CA 0.408 61.699 61.300 -0.015 0.000 1.343 114 I CB -0.060 37.673 38.000 -0.444 0.000 1.046 114 I HN 0.455 nan 8.210 nan 0.000 0.405 115 I N 1.125 121.847 120.570 0.253 0.000 2.208 115 I HA -0.213 3.949 4.170 -0.013 0.000 0.245 115 I C 2.704 178.904 176.117 0.139 0.000 1.097 115 I CA 1.909 63.363 61.300 0.256 0.000 1.363 115 I CB -2.013 36.176 38.000 0.316 0.000 1.051 115 I HN 0.274 nan 8.210 nan 0.000 0.413 116 G N 0.434 109.303 108.800 0.115 0.000 2.432 116 G HA2 -0.165 3.787 3.960 -0.013 0.000 0.219 116 G HA3 -0.165 3.787 3.960 -0.013 0.000 0.219 116 G C 1.804 176.690 174.900 -0.023 0.000 1.135 116 G CA 0.901 46.026 45.100 0.042 0.000 0.767 116 G HN 0.504 nan 8.290 nan 0.000 0.550 117 A N 0.104 122.917 122.820 -0.011 0.000 1.970 117 A HA 0.304 4.616 4.320 -0.013 0.000 0.216 117 A C 2.314 179.899 177.584 0.001 0.000 1.170 117 A CA 0.746 52.736 52.037 -0.079 0.000 0.645 117 A CB -0.161 18.783 19.000 -0.093 0.000 0.816 117 A HN 0.346 nan 8.150 nan 0.000 0.447 118 L N -1.539 119.723 121.223 0.065 0.000 2.307 118 L HA 0.047 4.379 4.340 -0.013 0.000 0.211 118 L C 2.571 179.430 176.870 -0.019 0.000 1.099 118 L CA 0.627 55.523 54.840 0.094 0.000 0.816 118 L CB -0.398 41.788 42.059 0.212 0.000 0.952 118 L HN 0.406 nan 8.230 nan 0.000 0.455 119 R N 1.091 121.572 120.500 -0.031 0.000 2.094 119 R HA -0.192 4.141 4.340 -0.013 0.000 0.239 119 R C -0.405 175.797 176.300 -0.162 0.000 1.137 119 R CA 2.006 58.066 56.100 -0.066 0.000 0.943 119 R CB -1.161 29.114 30.300 -0.041 0.000 0.850 119 R HN 0.205 nan 8.270 nan 0.000 0.433 120 P HA -0.137 nan 4.420 nan 0.000 0.221 120 P C 0.133 177.113 177.300 -0.533 0.000 1.145 120 P CA 1.273 64.123 63.100 -0.416 0.000 0.795 120 P CB -0.004 31.369 31.700 -0.546 0.000 0.775 121 H N -1.777 117.091 119.070 -0.337 0.000 2.520 121 H HA 0.472 5.020 4.556 -0.013 0.000 0.284 121 H C 1.019 176.167 175.328 -0.300 0.000 1.037 121 H CA 0.317 56.069 56.048 -0.493 0.000 1.168 121 H CB -0.097 28.908 29.762 -1.262 0.000 1.497 121 H HN -0.035 nan 8.280 nan 0.000 0.547 122 A N 1.007 123.763 122.820 -0.106 0.000 2.799 122 A HA -0.231 4.081 4.320 -0.013 0.000 0.287 122 A C 1.622 179.215 177.584 0.014 0.000 1.484 122 A CA 0.914 52.928 52.037 -0.040 0.000 0.813 122 A CB -2.071 16.914 19.000 -0.026 0.000 1.009 122 A HN 0.543 nan 8.150 nan 0.000 0.545 123 A N -0.530 122.311 122.820 0.036 0.000 2.460 123 A HA 0.573 4.886 4.320 -0.013 0.000 0.258 123 A C 1.239 178.958 177.584 0.225 0.000 1.300 123 A CA 1.054 53.198 52.037 0.178 0.000 0.913 123 A CB -0.572 18.612 19.000 0.306 0.000 1.031 123 A HN 2.005 nan 8.150 nan 0.000 0.512 124 G N 0.916 109.773 108.800 0.096 0.000 2.651 124 G HA2 0.438 4.391 3.960 -0.013 0.000 0.260 124 G HA3 0.438 4.391 3.960 -0.013 0.000 0.260 124 G C -2.466 172.280 174.900 -0.256 0.000 1.216 124 G CA -1.239 43.873 45.100 0.019 0.000 0.913 124 G HN 0.205 nan 8.290 nan 0.000 0.535 125 P HA 0.098 nan 4.420 nan 0.000 0.271 125 P C -0.550 176.465 177.300 -0.474 0.000 1.226 125 P CA -0.061 62.269 63.100 -1.283 0.000 0.765 125 P CB 1.022 31.592 31.700 -1.884 0.000 0.835 126 N N 2.039 120.561 118.700 -0.297 0.000 2.193 126 N HA 0.065 4.797 4.740 -0.013 0.000 0.236 126 N C 0.948 176.430 175.510 -0.047 0.000 1.347 126 N CA 0.151 53.132 53.050 -0.115 0.000 0.812 126 N CB -0.413 38.032 38.487 -0.071 0.000 1.297 126 N HN 0.574 nan 8.380 nan 0.000 0.499 127 G N 0.877 109.655 108.800 -0.036 0.000 2.155 127 G HA2 -0.338 3.614 3.960 -0.013 0.000 0.257 127 G HA3 -0.338 3.614 3.960 -0.013 0.000 0.257 127 G C -0.138 174.784 174.900 0.037 0.000 0.983 127 G CA 0.518 45.645 45.100 0.046 0.000 0.676 127 G HN 0.538 nan 8.290 nan 0.000 0.528 128 R N -0.436 120.075 120.500 0.019 0.000 2.782 128 R HA 0.583 4.915 4.340 -0.013 0.000 0.258 128 R C -0.003 176.304 176.300 0.012 0.000 1.055 128 R CA -0.466 55.640 56.100 0.010 0.000 1.065 128 R CB 0.654 30.956 30.300 0.003 0.000 1.172 128 R HN 0.118 nan 8.270 nan 0.000 0.510 129 T N 2.739 117.277 114.554 -0.027 0.000 2.853 129 T HA 0.124 4.466 4.350 -0.013 0.000 0.298 129 T C 0.038 174.671 174.700 -0.111 0.000 0.978 129 T CA 0.027 62.081 62.100 -0.077 0.000 1.152 129 T CB 0.319 69.134 68.868 -0.089 0.000 0.914 129 T HN 0.107 nan 8.240 nan 0.000 0.539 130 K N 1.661 121.910 120.400 -0.251 0.000 2.281 130 K HA 0.521 4.833 4.320 -0.013 0.000 0.242 130 K C -0.101 176.115 176.600 -0.640 0.000 0.971 130 K CA -0.750 55.335 56.287 -0.336 0.000 0.834 130 K CB 2.124 34.501 32.500 -0.206 0.000 1.181 130 K HN 0.529 nan 8.250 nan 0.000 0.435 131 S N 0.876 116.318 115.700 -0.429 0.000 2.457 131 S HA 0.167 4.629 4.470 -0.013 0.000 0.289 131 S C 1.105 175.488 174.600 -0.361 0.000 1.163 131 S CA -0.455 57.516 58.200 -0.383 0.000 1.078 131 S CB 0.946 64.011 63.200 -0.226 0.000 0.987 131 S HN 0.661 nan 8.310 nan 0.000 0.482 132 R N 3.298 123.640 120.500 -0.263 0.000 2.083 132 R HA -0.150 4.182 4.340 -0.013 0.000 0.237 132 R C 2.150 178.441 176.300 -0.015 0.000 1.137 132 R CA 2.078 58.239 56.100 0.102 0.000 0.951 132 R CB -0.390 30.028 30.300 0.198 0.000 0.851 132 R HN 0.883 nan 8.270 nan 0.000 0.434 133 Q N -0.448 119.296 119.800 -0.094 0.000 2.084 133 Q HA -0.162 4.170 4.340 -0.013 0.000 0.202 133 Q C 1.968 177.839 176.000 -0.216 0.000 0.978 133 Q CA 1.762 57.492 55.803 -0.122 0.000 0.844 133 Q CB -0.101 28.567 28.738 -0.118 0.000 0.898 133 Q HN 0.497 nan 8.270 nan 0.000 0.426 134 A N 0.822 123.451 122.820 -0.319 0.000 1.877 134 A HA -0.179 4.133 4.320 -0.013 0.000 0.216 134 A C 1.927 178.937 177.584 -0.956 0.000 1.186 134 A CA 1.273 52.912 52.037 -0.664 0.000 0.620 134 A CB -0.593 18.092 19.000 -0.526 0.000 0.822 134 A HN 0.406 nan 8.150 nan 0.000 0.443 135 I N 0.046 120.370 120.570 -0.411 0.000 2.179 135 I HA -0.223 3.939 4.170 -0.013 0.000 0.242 135 I C 2.247 178.320 176.117 -0.074 0.000 1.088 135 I CA 1.715 62.941 61.300 -0.123 0.000 1.357 135 I CB -1.313 36.767 38.000 0.133 0.000 1.051 135 I HN 0.365 nan 8.210 nan 0.000 0.409 136 K N 0.568 120.944 120.400 -0.040 0.000 2.097 136 K HA -0.114 4.198 4.320 -0.013 0.000 0.206 136 K C 2.181 178.836 176.600 0.092 0.000 1.049 136 K CA 1.382 57.720 56.287 0.084 0.000 0.933 136 K CB -0.500 32.077 32.500 0.127 0.000 0.717 136 K HN 0.436 nan 8.250 nan 0.000 0.442 137 G N 0.613 109.368 108.800 -0.074 0.000 2.418 137 G HA2 -0.206 3.746 3.960 -0.013 0.000 0.217 137 G HA3 -0.206 3.746 3.960 -0.013 0.000 0.217 137 G C 1.340 176.188 174.900 -0.086 0.000 1.158 137 G CA 0.491 45.530 45.100 -0.102 0.000 0.771 137 G HN 0.198 nan 8.290 nan 0.000 0.545 138 F N 0.361 120.251 119.950 -0.101 0.000 2.134 138 F HA 0.016 4.534 4.527 -0.014 0.000 0.299 138 F C 2.602 178.369 175.800 -0.055 0.000 1.097 138 F CA 0.255 58.160 58.000 -0.159 0.000 1.264 138 F CB -0.171 38.751 39.000 -0.130 0.000 1.001 138 F HN 0.035 nan 8.300 nan 0.000 0.479 139 L N 0.034 121.370 121.223 0.188 0.000 2.109 139 L HA -0.181 4.151 4.340 -0.013 0.000 0.207 139 L C 2.397 179.335 176.870 0.113 0.000 1.086 139 L CA 0.991 55.946 54.840 0.192 0.000 0.760 139 L CB -0.488 41.712 42.059 0.236 0.000 0.910 139 L HN 0.029 nan 8.230 nan 0.000 0.437 140 K N 0.929 121.310 120.400 -0.033 0.000 2.057 140 K HA -0.132 4.180 4.320 -0.013 0.000 0.207 140 K C 2.002 178.490 176.600 -0.187 0.000 1.049 140 K CA 1.670 57.796 56.287 -0.268 0.000 0.931 140 K CB -0.306 31.784 32.500 -0.684 0.000 0.714 140 K HN 0.200 nan 8.250 nan 0.000 0.440 141 A N 0.540 123.294 122.820 -0.110 0.000 1.898 141 A HA -0.123 4.189 4.320 -0.013 0.000 0.216 141 A C 2.101 179.611 177.584 -0.123 0.000 1.181 141 A CA 1.958 53.945 52.037 -0.082 0.000 0.620 141 A CB -0.573 18.426 19.000 -0.001 0.000 0.819 141 A HN 0.341 nan 8.150 nan 0.000 0.442 142 K N -0.798 119.488 120.400 -0.190 0.000 2.062 142 K HA 0.019 4.331 4.320 -0.013 0.000 0.205 142 K C 1.071 177.303 176.600 -0.613 0.000 1.051 142 K CA 1.667 57.678 56.287 -0.460 0.000 0.941 142 K CB -0.462 31.609 32.500 -0.715 0.000 0.719 142 K HN 0.438 nan 8.250 nan 0.000 0.440 143 F N -1.325 118.554 119.950 -0.118 0.000 2.721 143 F HA 0.291 4.810 4.527 -0.013 0.000 0.301 143 F C 1.450 177.198 175.800 -0.085 0.000 1.096 143 F CA 0.246 58.187 58.000 -0.098 0.000 1.308 143 F CB 0.920 39.871 39.000 -0.081 0.000 1.086 143 F HN 0.263 nan 8.300 nan 0.000 0.587 144 G N 0.153 108.952 108.800 -0.002 0.000 2.199 144 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.254 144 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.254 144 G C 0.182 175.011 174.900 -0.119 0.000 0.982 144 G CA -0.024 45.037 45.100 -0.064 0.000 0.632 144 G HN 0.161 nan 8.290 nan 0.000 0.529 145 K N -0.505 119.836 120.400 -0.097 0.000 2.477 145 K HA 0.601 4.913 4.320 -0.013 0.000 0.255 145 K C -0.560 175.942 176.600 -0.164 0.000 0.952 145 K CA -0.988 55.210 56.287 -0.148 0.000 0.826 145 K CB 1.289 33.741 32.500 -0.080 0.000 1.331 145 K HN 0.043 nan 8.250 nan 0.000 0.437 146 F N 3.645 123.581 119.950 -0.024 0.000 2.484 146 F HA 0.174 4.693 4.527 -0.014 0.000 0.360 146 F C -1.319 174.426 175.800 -0.092 0.000 1.101 146 F CA -0.759 57.216 58.000 -0.042 0.000 1.251 146 F CB 0.597 39.560 39.000 -0.061 0.000 1.132 146 F HN 0.237 nan 8.300 nan 0.000 0.570 147 P HA 0.306 nan 4.420 nan 0.000 0.284 147 P C -0.740 176.477 177.300 -0.138 0.000 1.287 147 P CA -0.541 62.522 63.100 -0.063 0.000 0.824 147 P CB 1.343 33.044 31.700 0.002 0.000 1.180 148 G N 0.510 109.128 108.800 -0.304 0.000 2.372 148 G HA2 0.596 4.548 3.960 -0.013 0.000 0.323 148 G HA3 0.596 4.548 3.960 -0.013 0.000 0.323 148 G C -0.906 173.818 174.900 -0.292 0.000 1.152 148 G CA -0.693 44.194 45.100 -0.355 0.000 0.906 148 G HN 0.344 nan 8.290 nan 0.000 0.460 149 L N 2.242 123.335 121.223 -0.217 0.000 2.313 149 L HA 0.556 4.888 4.340 -0.013 0.000 0.283 149 L C 0.168 176.914 176.870 -0.206 0.000 1.013 149 L CA -0.749 53.952 54.840 -0.232 0.000 0.816 149 L CB 1.918 43.848 42.059 -0.216 0.000 1.236 149 L HN 0.411 nan 8.230 nan 0.000 0.419 150 R N 2.121 122.503 120.500 -0.198 0.000 2.494 150 R HA 0.656 4.988 4.340 -0.013 0.000 0.305 150 R C -1.224 175.004 176.300 -0.121 0.000 0.959 150 R CA -0.445 55.594 56.100 -0.102 0.000 0.864 150 R CB 2.049 32.342 30.300 -0.013 0.000 1.159 150 R HN 0.572 nan 8.270 nan 0.000 0.446 151 c N 1.351 119.909 118.600 -0.071 0.000 2.848 151 c HA 0.623 5.185 4.570 -0.013 0.000 0.317 151 c C -0.327 173.784 174.090 0.034 0.000 1.260 151 c CA -0.807 55.509 56.329 -0.022 0.000 1.656 151 c CB 1.978 44.477 42.510 -0.017 0.000 2.174 151 c HN 0.791 nan 8.230 nan 0.000 0.479 152 R N 0.292 120.853 120.500 0.101 0.000 2.673 152 R HA 0.614 4.946 4.340 -0.013 0.000 0.281 152 R C -1.232 175.270 176.300 0.338 0.000 0.991 152 R CA -0.320 55.773 56.100 -0.012 0.000 0.896 152 R CB 2.196 32.116 30.300 -0.634 0.000 1.201 152 R HN 0.697 nan 8.270 nan 0.000 0.457 153 T N 1.018 115.745 114.554 0.289 0.000 2.829 153 T HA 0.071 4.413 4.350 -0.013 0.000 0.282 153 T C -0.561 174.438 174.700 0.498 0.000 0.990 153 T CA -0.536 61.803 62.100 0.397 0.000 1.028 153 T CB 1.147 70.150 68.868 0.226 0.000 0.951 153 T HN 0.380 nan 8.240 nan 0.000 0.460 154 D N 3.718 124.411 120.400 0.488 0.000 2.346 154 D HA 0.125 4.757 4.640 -0.013 0.000 0.260 154 D C -1.588 174.841 176.300 0.215 0.000 1.252 154 D CA -2.101 52.086 54.000 0.312 0.000 0.895 154 D CB 1.533 42.453 40.800 0.200 0.000 1.097 154 D HN 0.103 nan 8.370 nan 0.000 0.489 155 P HA -0.148 nan 4.420 nan 0.000 0.218 155 P C 0.847 178.202 177.300 0.092 0.000 1.148 155 P CA 1.264 64.438 63.100 0.122 0.000 0.822 155 P CB 0.411 32.174 31.700 0.105 0.000 0.784 156 Q N -1.509 118.341 119.800 0.083 0.000 2.137 156 Q HA -0.047 4.285 4.340 -0.013 0.000 0.198 156 Q C 2.058 178.096 176.000 0.064 0.000 0.960 156 Q CA 1.958 57.797 55.803 0.061 0.000 0.847 156 Q CB -1.376 27.389 28.738 0.044 0.000 0.915 156 Q HN 0.346 nan 8.270 nan 0.000 0.448 157 T N -3.278 111.326 114.554 0.083 0.000 3.014 157 T HA 0.172 4.514 4.350 -0.013 0.000 0.250 157 T C 0.516 175.269 174.700 0.088 0.000 1.060 157 T CA -0.013 62.136 62.100 0.082 0.000 1.040 157 T CB 0.320 69.246 68.868 0.098 0.000 0.971 157 T HN -0.015 nan 8.240 nan 0.000 0.497 158 K N 0.089 120.556 120.400 0.112 0.000 3.500 158 K HA -0.101 4.212 4.320 -0.013 0.000 0.313 158 K C -0.104 176.566 176.600 0.116 0.000 1.338 158 K CA 0.511 56.863 56.287 0.108 0.000 0.963 158 K CB -2.768 29.776 32.500 0.073 0.000 1.267 158 K HN 0.502 nan 8.250 nan 0.000 0.448 159 V N 1.814 121.811 119.914 0.139 0.000 2.555 159 V HA 0.191 4.303 4.120 -0.013 0.000 0.286 159 V C 0.991 177.172 176.094 0.145 0.000 1.044 159 V CA -0.180 62.165 62.300 0.076 0.000 1.026 159 V CB 1.665 33.498 31.823 0.017 0.000 0.981 159 V HN 0.298 nan 8.190 nan 0.000 0.480 160 S N 4.567 120.302 115.700 0.059 0.000 2.499 160 S HA 0.635 5.097 4.470 -0.013 0.000 0.279 160 S C -1.126 173.528 174.600 0.091 0.000 1.219 160 S CA -0.399 57.914 58.200 0.189 0.000 1.062 160 S CB 0.240 63.552 63.200 0.187 0.000 0.978 160 S HN 0.466 nan 8.310 nan 0.000 0.489 161 Y N 3.084 123.576 120.300 0.320 0.000 2.409 161 Y HA 0.477 5.019 4.550 -0.013 0.000 0.343 161 Y C -0.040 175.979 175.900 0.199 0.000 0.973 161 Y CA -1.070 57.228 58.100 0.329 0.000 1.064 161 Y CB 1.270 39.961 38.460 0.384 0.000 1.207 161 Y HN 0.586 nan 8.280 nan 0.000 0.452 162 L N 4.510 125.859 121.223 0.209 0.000 2.410 162 L HA 0.239 4.571 4.340 -0.013 0.000 0.273 162 L C 0.505 177.468 176.870 0.155 0.000 1.144 162 L CA 0.336 55.071 54.840 -0.176 0.000 0.863 162 L CB 0.481 42.219 42.059 -0.535 0.000 1.140 162 L HN 0.694 nan 8.230 nan 0.000 0.463 163 V N 0.989 120.966 119.914 0.104 0.000 3.484 163 V HA 0.414 4.526 4.120 -0.013 0.000 0.252 163 V C 0.494 176.712 176.094 0.205 0.000 1.282 163 V CA 0.027 62.455 62.300 0.214 0.000 1.104 163 V CB -0.414 31.498 31.823 0.149 0.000 0.868 163 V HN 0.808 nan 8.190 nan 0.000 0.457 164 Q N -0.123 119.736 119.800 0.099 0.000 2.416 164 Q HA 0.764 5.096 4.340 -0.013 0.000 0.281 164 Q C -1.845 174.116 176.000 -0.065 0.000 1.067 164 Q CA -0.629 55.227 55.803 0.089 0.000 0.809 164 Q CB 3.530 32.294 28.738 0.043 0.000 1.418 164 Q HN 0.166 nan 8.270 nan 0.000 0.411 165 V N 1.676 121.507 119.914 -0.138 0.000 2.531 165 V HA 0.431 4.544 4.120 -0.013 0.000 0.301 165 V C -0.659 175.192 176.094 -0.406 0.000 1.034 165 V CA -0.725 61.397 62.300 -0.297 0.000 0.865 165 V CB 1.894 33.468 31.823 -0.416 0.000 0.995 165 V HN 0.534 nan 8.190 nan 0.000 0.424 166 V N 3.735 123.380 119.914 -0.448 0.000 2.427 166 V HA 0.801 4.913 4.120 -0.013 0.000 0.286 166 V C 0.407 176.149 176.094 -0.587 0.000 1.034 166 V CA -0.483 61.474 62.300 -0.571 0.000 0.893 166 V CB 1.713 33.096 31.823 -0.733 0.000 0.982 166 V HN 0.976 nan 8.190 nan 0.000 0.452 167 A N 3.842 126.291 122.820 -0.618 0.000 2.287 167 A HA 0.611 4.923 4.320 -0.013 0.000 0.317 167 A C -0.324 176.996 177.584 -0.441 0.000 1.220 167 A CA -0.342 51.248 52.037 -0.746 0.000 0.835 167 A CB 0.579 18.872 19.000 -1.179 0.000 1.180 167 A HN 0.851 nan 8.150 nan 0.000 0.500 168 c N 2.153 120.471 118.600 -0.471 0.000 2.388 168 c HA 0.739 5.301 4.570 -0.013 0.000 0.362 168 c C -0.219 173.676 174.090 -0.325 0.000 1.266 168 c CA -0.159 56.039 56.329 -0.217 0.000 2.028 168 c CB -1.056 41.357 42.510 -0.162 0.000 2.440 168 c HN 0.687 nan 8.230 nan 0.000 0.547 169 F N 0.914 120.939 119.950 0.126 0.000 2.577 169 F HA 0.635 5.153 4.527 -0.016 0.000 0.318 169 F C 0.648 176.599 175.800 0.253 0.000 1.065 169 F CA -0.513 57.577 58.000 0.151 0.000 0.929 169 F CB 1.061 40.129 39.000 0.114 0.000 1.237 169 F HN 0.704 nan 8.300 nan 0.000 0.468 170 A N 0.944 124.009 122.820 0.408 0.000 2.310 170 A HA 0.229 4.541 4.320 -0.013 0.000 0.260 170 A C 1.174 179.009 177.584 0.419 0.000 1.112 170 A CA -0.103 52.120 52.037 0.310 0.000 0.804 170 A CB 0.119 19.250 19.000 0.219 0.000 1.081 170 A HN 0.942 nan 8.150 nan 0.000 0.499 171 Q N -0.240 119.724 119.800 0.273 0.000 2.368 171 Q HA -0.212 4.120 4.340 -0.013 0.000 0.210 171 Q C 0.511 176.855 176.000 0.574 0.000 0.982 171 Q CA 1.768 57.752 55.803 0.301 0.000 0.884 171 Q CB -0.514 28.158 28.738 -0.110 0.000 0.933 171 Q HN 0.794 nan 8.270 nan 0.000 0.460 172 D N 0.144 120.806 120.400 0.438 0.000 2.371 172 D HA 0.022 4.654 4.640 -0.013 0.000 0.221 172 D C 1.264 177.869 176.300 0.508 0.000 0.986 172 D CA 0.831 55.100 54.000 0.448 0.000 0.899 172 D CB -0.364 40.595 40.800 0.265 0.000 0.902 172 D HN 0.451 nan 8.370 nan 0.000 0.530 173 G N -0.156 108.927 108.800 0.471 0.000 2.166 173 G HA2 -0.346 3.606 3.960 -0.013 0.000 0.260 173 G HA3 -0.346 3.606 3.960 -0.013 0.000 0.260 173 G C 0.968 175.731 174.900 -0.228 0.000 0.986 173 G CA 1.171 46.239 45.100 -0.053 0.000 0.683 173 G HN 0.797 nan 8.290 nan 0.000 0.527 174 S N -2.747 113.016 115.700 0.104 0.000 2.691 174 S HA 0.290 4.752 4.470 -0.013 0.000 0.258 174 S C 0.628 175.434 174.600 0.344 0.000 1.078 174 S CA 1.027 59.300 58.200 0.122 0.000 1.000 174 S CB 0.573 63.830 63.200 0.095 0.000 0.942 174 S HN 0.504 nan 8.310 nan 0.000 0.521 175 T N 4.266 119.023 114.554 0.338 0.000 2.727 175 T HA 0.474 4.816 4.350 -0.013 0.000 0.295 175 T C -0.443 174.376 174.700 0.199 0.000 0.915 175 T CA -0.254 61.991 62.100 0.242 0.000 1.066 175 T CB 0.566 69.535 68.868 0.169 0.000 0.891 175 T HN 0.300 nan 8.240 nan 0.000 0.516 176 L N 6.416 127.643 121.223 0.007 0.000 2.453 176 L HA 0.489 4.821 4.340 -0.013 0.000 0.272 176 L C -0.105 176.655 176.870 -0.183 0.000 1.182 176 L CA 0.233 54.838 54.840 -0.392 0.000 0.858 176 L CB 0.014 41.866 42.059 -0.345 0.000 1.120 176 L HN 0.623 nan 8.230 nan 0.000 0.474 177 I N -0.181 120.262 120.570 -0.212 0.000 3.108 177 I HA 0.528 4.690 4.170 -0.013 0.000 0.312 177 I C -0.839 175.230 176.117 -0.080 0.000 1.095 177 I CA -1.068 60.188 61.300 -0.072 0.000 1.000 177 I CB 1.802 39.808 38.000 0.009 0.000 1.229 177 I HN 0.349 nan 8.210 nan 0.000 0.454 178 D N 2.315 122.715 120.400 0.001 0.000 2.389 178 D HA 0.208 4.840 4.640 -0.013 0.000 0.247 178 D C -0.491 175.821 176.300 0.021 0.000 1.128 178 D CA 0.087 54.123 54.000 0.059 0.000 0.884 178 D CB 1.459 42.364 40.800 0.175 0.000 1.194 178 D HN 0.492 nan 8.370 nan 0.000 0.441 179 c N 0.830 119.420 118.600 -0.017 0.000 2.362 179 c HA 0.441 5.003 4.570 -0.013 0.000 0.363 179 c C 1.725 175.781 174.090 -0.057 0.000 1.220 179 c CA -0.326 55.932 56.329 -0.118 0.000 2.379 179 c CB 1.117 43.453 42.510 -0.290 0.000 2.351 179 c HN 0.809 nan 8.230 nan 0.000 0.582 180 T N -2.214 112.302 114.554 -0.062 0.000 3.046 180 T HA 0.187 4.529 4.350 -0.013 0.000 0.270 180 T C 0.224 174.899 174.700 -0.042 0.000 0.920 180 T CA -0.194 61.875 62.100 -0.052 0.000 0.874 180 T CB 0.133 69.002 68.868 0.001 0.000 1.214 180 T HN 0.540 nan 8.240 nan 0.000 0.536 181 R N 2.813 123.298 120.500 -0.025 0.000 2.229 181 R HA 0.626 4.958 4.340 -0.013 0.000 0.332 181 R C -1.228 175.033 176.300 -0.065 0.000 0.989 181 R CA -0.385 55.738 56.100 0.039 0.000 0.842 181 R CB 0.791 31.276 30.300 0.307 0.000 1.119 181 R HN 0.429 nan 8.270 nan 0.000 0.456 182 D N 0.629 121.012 120.400 -0.028 0.000 2.433 182 D HA 0.238 4.870 4.640 -0.013 0.000 0.236 182 D C 0.798 177.107 176.300 0.015 0.000 1.026 182 D CA -0.368 53.604 54.000 -0.046 0.000 0.884 182 D CB 2.309 43.078 40.800 -0.050 0.000 1.384 182 D HN 0.451 nan 8.370 nan 0.000 0.477 183 T N -3.432 111.129 114.554 0.012 0.000 3.010 183 T HA 0.159 4.501 4.350 -0.013 0.000 0.257 183 T C 0.878 175.596 174.700 0.030 0.000 1.020 183 T CA -0.111 62.014 62.100 0.042 0.000 0.938 183 T CB -0.375 68.531 68.868 0.063 0.000 1.049 183 T HN 0.318 nan 8.240 nan 0.000 0.522 184 c N 2.560 121.162 118.600 0.002 0.000 2.605 184 c HA 0.747 5.309 4.570 -0.013 0.000 0.404 184 c C 1.725 175.880 174.090 0.107 0.000 1.284 184 c CA -0.635 55.720 56.329 0.044 0.000 2.199 184 c CB 0.196 42.695 42.510 -0.020 0.000 2.647 184 c HN 0.693 nan 8.230 nan 0.000 0.604 185 G N 0.964 109.857 108.800 0.156 0.000 2.510 185 G HA2 0.458 4.410 3.960 -0.013 0.000 0.280 185 G HA3 0.458 4.410 3.960 -0.013 0.000 0.280 185 G C 1.028 176.004 174.900 0.126 0.000 1.386 185 G CA 0.293 45.460 45.100 0.112 0.000 1.047 185 G HN 0.991 nan 8.290 nan 0.000 0.527 186 A N -0.871 121.979 122.820 0.050 0.000 1.972 186 A HA 0.048 4.361 4.320 -0.013 0.000 0.219 186 A C 1.141 178.680 177.584 -0.075 0.000 1.169 186 A CA 1.065 53.100 52.037 -0.004 0.000 0.635 186 A CB -0.325 18.658 19.000 -0.030 0.000 0.810 186 A HN 0.508 nan 8.150 nan 0.000 0.446 187 N N -1.753 116.906 118.700 -0.068 0.000 2.321 187 N HA 0.679 5.411 4.740 -0.013 0.000 0.290 187 N C -1.130 174.317 175.510 -0.104 0.000 1.212 187 N CA -0.117 52.785 53.050 -0.247 0.000 0.767 187 N CB 2.164 40.547 38.487 -0.173 0.000 1.494 187 N HN 0.278 nan 8.380 nan 0.000 0.479 188 F N -1.793 118.146 119.950 -0.019 0.000 2.770 188 F HA 0.559 5.078 4.527 -0.013 0.000 0.313 188 F C -1.385 174.395 175.800 -0.034 0.000 1.154 188 F CA -1.169 56.812 58.000 -0.031 0.000 0.923 188 F CB 0.700 39.709 39.000 0.014 0.000 1.301 188 F HN 0.182 nan 8.300 nan 0.000 0.449 189 I N 2.458 123.131 120.570 0.172 0.000 2.428 189 I HA 0.468 4.630 4.170 -0.013 0.000 0.289 189 I C -0.959 175.425 176.117 0.445 0.000 1.019 189 I CA -0.333 61.025 61.300 0.097 0.000 1.351 189 I CB 1.415 39.227 38.000 -0.313 0.000 1.412 189 I HN 0.604 nan 8.210 nan 0.000 0.513 190 F N 0.000 120.066 119.950 0.194 0.000 2.286 190 F HA 0.000 4.520 4.527 -0.012 0.000 0.279 190 F CA 0.000 58.100 58.000 0.167 0.000 1.383 190 F CB 0.000 39.142 39.000 0.236 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574