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 1riu_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVTLQESGGG LVQPGGSMKL ScAASGFTFS DAWVDWVRQS PGKGLEWVAE DATA SEQUENCE IANNHATKYT ESVKGRFTIS RDDSKSSVYL QLRAEDTGIY YcTSVPQLGF DATA SEQUENCE AYWGQGTLVT VSAASTTPPS VYPLAPGSGG AXXXGSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGALSSGX VHTFPAVLQS DXXLYTLSSS VTVPSSXTWP DATA SEQUENCE XSQTVTXcNV AHPASSTQVD KKIXXVPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.580 176.600 -0.033 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 2 V N 3.537 123.397 119.914 -0.091 0.000 2.546 2 V HA 0.817 4.940 4.120 0.005 0.000 0.284 2 V C 0.260 176.277 176.094 -0.127 0.000 1.050 2 V CA 0.614 62.802 62.300 -0.186 0.000 0.981 2 V CB 1.313 32.750 31.823 -0.643 0.000 0.990 2 V HN 0.852 nan 8.190 nan 0.000 0.474 3 T N 2.614 117.146 114.554 -0.037 0.000 2.893 3 T HA 0.671 5.024 4.350 0.005 0.000 0.337 3 T C -1.293 173.462 174.700 0.092 0.000 1.587 3 T CA -0.774 61.335 62.100 0.016 0.000 1.066 3 T CB 1.083 69.961 68.868 0.016 0.000 1.414 3 T HN 0.351 nan 8.240 nan 0.000 0.488 4 L N 1.054 122.327 121.223 0.082 0.000 2.410 4 L HA 0.693 5.037 4.340 0.005 0.000 0.270 4 L C -0.670 176.231 176.870 0.052 0.000 0.983 4 L CA -0.665 54.221 54.840 0.077 0.000 0.822 4 L CB 2.416 44.516 42.059 0.069 0.000 1.285 4 L HN 0.780 nan 8.230 nan 0.000 0.409 5 Q N 2.252 122.068 119.800 0.027 0.000 2.292 5 Q HA 0.409 4.752 4.340 0.005 0.000 0.270 5 Q C -1.346 174.684 176.000 0.050 0.000 1.024 5 Q CA -0.688 55.139 55.803 0.041 0.000 0.768 5 Q CB 2.340 31.093 28.738 0.024 0.000 1.250 5 Q HN 0.533 nan 8.270 nan 0.000 0.447 6 E N 0.945 121.201 120.200 0.093 0.000 2.283 6 E HA 0.597 4.950 4.350 0.005 0.000 0.267 6 E C -0.930 175.738 176.600 0.112 0.000 1.045 6 E CA -0.242 56.250 56.400 0.155 0.000 0.884 6 E CB 1.664 31.511 29.700 0.246 0.000 1.106 6 E HN 0.602 nan 8.360 nan 0.000 0.408 7 S N -0.876 114.893 115.700 0.116 0.000 2.587 7 S HA 0.664 5.137 4.470 0.005 0.000 0.269 7 S C 0.426 175.047 174.600 0.035 0.000 1.154 7 S CA -0.430 57.804 58.200 0.058 0.000 0.824 7 S CB 1.399 64.624 63.200 0.042 0.000 1.118 7 S HN 1.040 nan 8.310 nan 0.000 0.462 8 G N -0.287 108.508 108.800 -0.008 0.000 2.179 8 G HA2 0.067 4.030 3.960 0.005 0.000 0.220 8 G HA3 0.067 4.030 3.960 0.005 0.000 0.220 8 G C 0.734 175.580 174.900 -0.091 0.000 0.990 8 G CA 0.217 45.288 45.100 -0.048 0.000 0.646 8 G HN 1.549 nan 8.290 nan 0.000 0.517 9 G N -0.583 108.170 108.800 -0.079 0.000 2.516 9 G HA2 0.787 4.751 3.960 0.005 0.000 0.276 9 G HA3 0.787 4.751 3.960 0.005 0.000 0.276 9 G C 0.850 175.697 174.900 -0.088 0.000 1.390 9 G CA 1.160 46.197 45.100 -0.104 0.000 1.050 9 G HN 1.951 nan 8.290 nan 0.000 0.519 10 G N -2.125 106.626 108.800 -0.083 0.000 2.316 10 G HA2 0.350 4.313 3.960 0.005 0.000 0.349 10 G HA3 0.350 4.313 3.960 0.005 0.000 0.349 10 G C -1.162 173.703 174.900 -0.059 0.000 1.274 10 G CA -0.200 44.857 45.100 -0.072 0.000 1.018 10 G HN 1.362 nan 8.290 nan 0.000 0.486 11 L N 0.238 121.438 121.223 -0.038 0.000 2.349 11 L HA 0.800 5.144 4.340 0.005 0.000 0.275 11 L C 0.299 177.173 176.870 0.008 0.000 1.115 11 L CA -0.274 54.569 54.840 0.006 0.000 0.820 11 L CB 1.278 43.371 42.059 0.056 0.000 1.135 11 L HN 1.424 nan 8.230 nan 0.000 0.445 12 V N 4.843 124.768 119.914 0.019 0.000 2.888 12 V HA 0.432 4.555 4.120 0.005 0.000 0.309 12 V C -0.764 175.347 176.094 0.028 0.000 1.114 12 V CA -0.746 61.555 62.300 0.003 0.000 0.940 12 V CB 2.167 33.965 31.823 -0.041 0.000 1.021 12 V HN 0.944 nan 8.190 nan 0.000 0.426 13 Q N 6.592 126.404 119.800 0.020 0.000 2.337 13 Q HA 0.395 4.739 4.340 0.005 0.000 0.270 13 Q C -2.511 173.502 176.000 0.022 0.000 1.002 13 Q CA -0.883 54.936 55.803 0.026 0.000 0.888 13 Q CB 1.278 30.024 28.738 0.014 0.000 1.222 13 Q HN 0.557 nan 8.270 nan 0.000 0.400 14 P HA 0.083 nan 4.420 nan 0.000 0.265 14 P C 0.131 177.441 177.300 0.018 0.000 1.193 14 P CA 1.257 64.374 63.100 0.028 0.000 0.765 14 P CB 0.692 32.410 31.700 0.030 0.000 0.823 15 G N 1.629 110.439 108.800 0.018 0.000 2.199 15 G HA2 -0.177 3.786 3.960 0.005 0.000 0.254 15 G HA3 -0.177 3.786 3.960 0.005 0.000 0.254 15 G C 0.665 175.566 174.900 0.002 0.000 0.982 15 G CA -0.039 45.067 45.100 0.010 0.000 0.632 15 G HN 0.876 nan 8.290 nan 0.000 0.529 16 G N -0.576 108.223 108.800 -0.002 0.000 2.510 16 G HA2 0.617 4.580 3.960 0.005 0.000 0.280 16 G HA3 0.617 4.580 3.960 0.005 0.000 0.280 16 G C -0.042 174.837 174.900 -0.034 0.000 1.386 16 G CA 0.652 45.741 45.100 -0.017 0.000 1.047 16 G HN 0.898 nan 8.290 nan 0.000 0.527 17 S N -0.921 114.746 115.700 -0.055 0.000 2.568 17 S HA 0.723 5.196 4.470 0.005 0.000 0.293 17 S C -0.573 173.955 174.600 -0.120 0.000 1.089 17 S CA -0.446 57.702 58.200 -0.087 0.000 0.945 17 S CB 1.658 64.811 63.200 -0.079 0.000 1.077 17 S HN 0.689 nan 8.310 nan 0.000 0.485 18 M N 2.440 121.932 119.600 -0.179 0.000 2.414 18 M HA 0.466 4.949 4.480 0.005 0.000 0.287 18 M C -2.246 173.895 176.300 -0.266 0.000 1.181 18 M CA -0.454 54.720 55.300 -0.209 0.000 0.933 18 M CB 1.799 34.256 32.600 -0.238 0.000 1.732 18 M HN 0.567 nan 8.290 nan 0.000 0.486 19 K N 4.741 125.011 120.400 -0.218 0.000 2.413 19 K HA 0.650 4.973 4.320 0.005 0.000 0.257 19 K C -1.867 174.619 176.600 -0.189 0.000 0.946 19 K CA -0.570 55.590 56.287 -0.212 0.000 0.823 19 K CB 1.367 33.782 32.500 -0.141 0.000 1.109 19 K HN 0.777 nan 8.250 nan 0.000 0.427 20 L N 2.319 123.379 121.223 -0.273 0.000 2.343 20 L HA 0.439 4.782 4.340 0.005 0.000 0.275 20 L C -0.117 176.784 176.870 0.052 0.000 1.056 20 L CA -0.705 54.005 54.840 -0.216 0.000 0.804 20 L CB 1.924 43.642 42.059 -0.568 0.000 1.203 20 L HN 0.632 nan 8.230 nan 0.000 0.440 21 S N 0.498 116.312 115.700 0.190 0.000 2.600 21 S HA 0.560 5.034 4.470 0.005 0.000 0.300 21 S C -1.183 173.568 174.600 0.253 0.000 1.087 21 S CA -0.567 57.779 58.200 0.243 0.000 0.965 21 S CB 2.145 65.476 63.200 0.218 0.000 1.089 21 S HN 0.708 nan 8.310 nan 0.000 0.496 22 c N 2.637 121.281 118.600 0.074 0.000 2.620 22 c HA 0.791 5.365 4.570 0.005 0.000 0.356 22 c C -0.331 173.675 174.090 -0.139 0.000 1.082 22 c CA -0.380 55.942 56.329 -0.011 0.000 1.293 22 c CB -0.766 41.651 42.510 -0.156 0.000 1.836 22 c HN 0.977 nan 8.230 nan 0.000 0.453 23 A N 4.543 127.296 122.820 -0.112 0.000 2.292 23 A HA 0.884 5.208 4.320 0.005 0.000 0.319 23 A C 0.113 177.604 177.584 -0.156 0.000 1.206 23 A CA 0.172 52.101 52.037 -0.180 0.000 0.835 23 A CB 0.883 19.811 19.000 -0.121 0.000 1.164 23 A HN 1.869 nan 8.150 nan 0.000 0.505 24 A N 1.925 124.575 122.820 -0.284 0.000 2.337 24 A HA 0.937 5.260 4.320 0.005 0.000 0.331 24 A C 0.096 177.539 177.584 -0.235 0.000 1.137 24 A CA 0.105 52.038 52.037 -0.172 0.000 0.807 24 A CB 1.022 19.936 19.000 -0.142 0.000 1.250 24 A HN 2.297 nan 8.150 nan 0.000 0.468 25 S N -0.952 114.675 115.700 -0.122 0.000 2.578 25 S HA 0.643 5.117 4.470 0.005 0.000 0.272 25 S C 0.266 174.859 174.600 -0.012 0.000 1.145 25 S CA 0.212 58.335 58.200 -0.129 0.000 0.835 25 S CB 0.850 63.998 63.200 -0.087 0.000 1.104 25 S HN 2.686 nan 8.310 nan 0.000 0.458 26 G N 0.308 109.094 108.800 -0.024 0.000 2.195 26 G HA2 -0.061 3.902 3.960 0.005 0.000 0.246 26 G HA3 -0.061 3.902 3.960 0.005 0.000 0.246 26 G C -0.169 174.824 174.900 0.155 0.000 0.984 26 G CA 0.545 45.674 45.100 0.048 0.000 0.633 26 G HN 2.055 nan 8.290 nan 0.000 0.525 27 F N -1.889 118.041 119.950 -0.034 0.000 2.711 27 F HA 0.730 5.260 4.527 0.005 0.000 0.313 27 F C 0.047 175.902 175.800 0.092 0.000 1.141 27 F CA -0.753 57.264 58.000 0.027 0.000 0.941 27 F CB 0.621 39.645 39.000 0.039 0.000 1.349 27 F HN -0.048 nan 8.300 nan 0.000 0.464 28 T N 2.990 117.650 114.554 0.177 0.000 3.474 28 T HA 0.051 4.404 4.350 0.005 0.000 0.270 28 T C 0.680 175.385 174.700 0.009 0.000 1.079 28 T CA 0.134 62.273 62.100 0.064 0.000 1.110 28 T CB -0.823 68.122 68.868 0.128 0.000 1.087 28 T HN 0.576 nan 8.240 nan 0.000 0.784 29 F N 3.219 122.907 119.950 -0.436 0.000 2.126 29 F HA -0.219 4.311 4.527 0.006 0.000 0.299 29 F C 2.539 178.312 175.800 -0.045 0.000 1.096 29 F CA 1.962 59.741 58.000 -0.369 0.000 1.255 29 F CB -0.311 38.425 39.000 -0.441 0.000 0.997 29 F HN 0.547 nan 8.300 nan 0.000 0.479 30 S N -0.897 114.857 115.700 0.089 0.000 2.440 30 S HA -0.206 4.267 4.470 0.005 0.000 0.238 30 S C 1.577 176.190 174.600 0.022 0.000 1.010 30 S CA 1.610 59.847 58.200 0.061 0.000 0.972 30 S CB -0.568 62.694 63.200 0.104 0.000 0.774 30 S HN 0.456 nan 8.310 nan 0.000 0.501 31 D N 1.785 122.211 120.400 0.045 0.000 2.327 31 D HA 0.401 5.044 4.640 0.005 0.000 0.205 31 D C 0.897 177.276 176.300 0.132 0.000 0.989 31 D CA 0.704 54.758 54.000 0.089 0.000 0.873 31 D CB -0.057 40.798 40.800 0.092 0.000 0.955 31 D HN 0.588 nan 8.370 nan 0.000 0.515 32 A N 0.326 123.201 122.820 0.092 0.000 2.386 32 A HA 0.312 4.635 4.320 0.005 0.000 0.248 32 A C -0.593 177.126 177.584 0.226 0.000 1.082 32 A CA -0.177 51.948 52.037 0.148 0.000 0.789 32 A CB 0.279 19.419 19.000 0.233 0.000 1.025 32 A HN 0.030 nan 8.150 nan 0.000 0.490 33 W N 0.996 122.258 121.300 -0.063 0.000 2.417 33 W HA 0.535 5.199 4.660 0.006 0.000 0.317 33 W C -0.599 175.884 176.519 -0.061 0.000 1.121 33 W CA -0.683 56.634 57.345 -0.046 0.000 1.208 33 W CB 1.363 30.827 29.460 0.007 0.000 1.253 33 W HN 0.390 nan 8.180 nan 0.000 0.533 34 V N 3.721 123.695 119.914 0.100 0.000 2.555 34 V HA 0.437 4.560 4.120 0.005 0.000 0.302 34 V C -0.709 175.370 176.094 -0.025 0.000 1.038 34 V CA -0.787 61.502 62.300 -0.019 0.000 0.887 34 V CB 1.776 33.557 31.823 -0.069 0.000 0.991 34 V HN 0.360 nan 8.190 nan 0.000 0.434 35 D N 1.726 122.011 120.400 -0.192 0.000 2.490 35 D HA 0.631 5.274 4.640 0.005 0.000 0.232 35 D C -1.413 174.646 176.300 -0.402 0.000 1.053 35 D CA -0.206 53.706 54.000 -0.147 0.000 0.914 35 D CB 1.887 42.621 40.800 -0.111 0.000 1.431 35 D HN 0.478 nan 8.370 nan 0.000 0.483 36 W N 0.651 121.874 121.300 -0.128 0.000 2.656 36 W HA 0.653 5.315 4.660 0.005 0.000 0.327 36 W C -1.057 175.399 176.519 -0.106 0.000 1.041 36 W CA -0.648 56.650 57.345 -0.079 0.000 1.229 36 W CB 1.604 31.078 29.460 0.023 0.000 1.397 36 W HN -0.001 nan 8.180 nan 0.000 0.479 37 V N 4.169 124.217 119.914 0.222 0.000 2.735 37 V HA 0.613 4.736 4.120 0.005 0.000 0.310 37 V C -0.223 176.015 176.094 0.240 0.000 1.061 37 V CA -1.274 61.169 62.300 0.239 0.000 0.913 37 V CB 1.892 33.912 31.823 0.329 0.000 1.005 37 V HN 0.596 nan 8.190 nan 0.000 0.428 38 R N 3.076 123.610 120.500 0.055 0.000 2.892 38 R HA 0.842 5.185 4.340 0.005 0.000 0.265 38 R C -1.038 175.269 176.300 0.011 0.000 1.025 38 R CA -0.918 55.056 56.100 -0.210 0.000 0.982 38 R CB 2.297 32.118 30.300 -0.799 0.000 1.185 38 R HN 0.648 nan 8.270 nan 0.000 0.484 39 Q N 1.382 121.172 119.800 -0.015 0.000 2.323 39 Q HA 0.448 4.791 4.340 0.005 0.000 0.271 39 Q C -1.699 174.323 176.000 0.037 0.000 1.048 39 Q CA -0.572 55.286 55.803 0.093 0.000 0.792 39 Q CB 2.200 31.082 28.738 0.240 0.000 1.280 39 Q HN 0.911 nan 8.270 nan 0.000 0.441 40 S N 2.419 118.151 115.700 0.054 0.000 2.570 40 S HA 0.710 5.183 4.470 0.005 0.000 0.270 40 S C -2.962 171.675 174.600 0.061 0.000 1.149 40 S CA -1.355 56.878 58.200 0.054 0.000 0.837 40 S CB 1.603 64.832 63.200 0.048 0.000 1.124 40 S HN 0.475 nan 8.310 nan 0.000 0.465 41 P HA 0.470 nan 4.420 nan 0.000 0.271 41 P C 1.105 178.437 177.300 0.054 0.000 1.216 41 P CA 1.253 64.389 63.100 0.059 0.000 0.771 41 P CB 0.577 32.314 31.700 0.061 0.000 0.864 42 G N 2.986 111.816 108.800 0.050 0.000 2.399 42 G HA2 -0.263 3.701 3.960 0.005 0.000 0.216 42 G HA3 -0.263 3.701 3.960 0.005 0.000 0.216 42 G C 0.993 175.922 174.900 0.049 0.000 1.096 42 G CA 0.095 45.223 45.100 0.046 0.000 0.650 42 G HN 0.529 nan 8.290 nan 0.000 0.512 43 K N 1.163 121.596 120.400 0.054 0.000 2.335 43 K HA 0.437 4.760 4.320 0.005 0.000 0.195 43 K C 1.747 178.389 176.600 0.070 0.000 1.058 43 K CA 0.875 57.198 56.287 0.061 0.000 0.988 43 K CB 0.850 33.387 32.500 0.061 0.000 0.880 43 K HN 1.538 nan 8.250 nan 0.000 0.513 44 G N 2.457 111.299 108.800 0.070 0.000 2.527 44 G HA2 -0.306 3.657 3.960 0.005 0.000 0.268 44 G HA3 -0.306 3.657 3.960 0.005 0.000 0.268 44 G C -0.365 174.597 174.900 0.103 0.000 1.175 44 G CA -0.342 44.804 45.100 0.078 0.000 0.962 44 G HN 0.134 nan 8.290 nan 0.000 0.560 45 L N 1.481 122.776 121.223 0.121 0.000 2.331 45 L HA 0.576 4.919 4.340 0.005 0.000 0.278 45 L C 0.541 177.524 176.870 0.189 0.000 1.106 45 L CA 0.009 54.954 54.840 0.175 0.000 0.824 45 L CB 1.326 43.500 42.059 0.192 0.000 1.142 45 L HN 0.735 nan 8.230 nan 0.000 0.443 46 E N 3.226 123.548 120.200 0.203 0.000 2.260 46 E HA 0.123 4.476 4.350 0.005 0.000 0.266 46 E C -1.455 175.306 176.600 0.268 0.000 0.887 46 E CA -0.822 55.704 56.400 0.209 0.000 0.777 46 E CB 1.209 30.982 29.700 0.122 0.000 1.205 46 E HN 0.473 nan 8.360 nan 0.000 0.414 47 W N 5.686 127.093 121.300 0.179 0.000 2.210 47 W HA 0.195 4.857 4.660 0.004 0.000 0.330 47 W C -0.404 176.226 176.519 0.185 0.000 1.334 47 W CA 0.052 57.521 57.345 0.207 0.000 1.227 47 W CB 1.009 30.606 29.460 0.228 0.000 1.178 47 W HN 0.406 nan 8.180 nan 0.000 0.560 48 V N 4.443 123.951 119.914 -0.676 0.000 2.854 48 V HA 0.506 4.629 4.120 0.005 0.000 0.236 48 V C 0.700 176.236 176.094 -0.930 0.000 1.157 48 V CA 0.858 62.825 62.300 -0.554 0.000 1.187 48 V CB -0.491 31.306 31.823 -0.042 0.000 0.949 48 V HN 0.749 nan 8.190 nan 0.000 0.488 49 A N -0.339 121.909 122.820 -0.953 0.000 2.601 49 A HA 0.769 5.092 4.320 0.005 0.000 0.291 49 A C -1.347 176.193 177.584 -0.074 0.000 1.075 49 A CA -0.362 51.342 52.037 -0.555 0.000 0.671 49 A CB 1.940 20.886 19.000 -0.090 0.000 1.277 49 A HN 0.212 nan 8.150 nan 0.000 0.417 50 E N 0.208 120.452 120.200 0.073 0.000 2.352 50 E HA 0.681 5.034 4.350 0.005 0.000 0.280 50 E C -1.794 174.812 176.600 0.010 0.000 0.930 50 E CA -0.480 56.047 56.400 0.210 0.000 0.765 50 E CB 1.993 31.977 29.700 0.474 0.000 1.219 50 E HN 0.831 nan 8.360 nan 0.000 0.434 51 I N 2.435 123.005 120.570 -0.001 0.000 3.294 51 I HA 0.600 4.773 4.170 0.005 0.000 0.311 51 I C 1.020 177.014 176.117 -0.204 0.000 1.111 51 I CA 0.246 61.493 61.300 -0.088 0.000 0.976 51 I CB 1.756 39.743 38.000 -0.021 0.000 1.260 51 I HN 0.869 nan 8.210 nan 0.000 0.474 52 A N 2.609 125.352 122.820 -0.129 0.000 4.539 52 A HA -0.336 3.987 4.320 0.005 0.000 0.239 52 A C 1.112 178.667 177.584 -0.048 0.000 0.598 52 A CA 2.632 54.638 52.037 -0.051 0.000 1.074 52 A CB -1.857 17.157 19.000 0.023 0.000 1.100 52 A HN 0.833 nan 8.150 nan 0.000 0.547 53 N N -0.241 118.414 118.700 -0.075 0.000 2.320 53 N HA 0.101 4.844 4.740 0.005 0.000 0.237 53 N C 0.416 175.831 175.510 -0.158 0.000 1.129 53 N CA 0.612 53.612 53.050 -0.082 0.000 0.854 53 N CB -0.231 38.215 38.487 -0.068 0.000 1.083 53 N HN 0.759 nan 8.380 nan 0.000 0.504 54 N N 0.886 119.478 118.700 -0.180 0.000 2.741 54 N HA -0.234 4.510 4.740 0.005 0.000 0.251 54 N C -0.884 174.567 175.510 -0.098 0.000 1.112 54 N CA 0.370 53.330 53.050 -0.150 0.000 0.750 54 N CB -1.226 37.220 38.487 -0.068 0.000 1.119 54 N HN 0.555 nan 8.380 nan 0.000 0.561 55 H N -2.648 116.352 119.070 -0.117 0.000 2.776 55 H HA -0.202 4.357 4.556 0.005 0.000 0.300 55 H C 0.719 175.967 175.328 -0.134 0.000 1.161 55 H CA 0.354 56.327 56.048 -0.125 0.000 1.147 55 H CB -1.392 28.341 29.762 -0.049 0.000 1.366 55 H HN 0.537 nan 8.280 nan 0.000 0.397 56 A N 1.357 124.123 122.820 -0.090 0.000 2.483 56 A HA 0.398 4.722 4.320 0.005 0.000 0.238 56 A C 1.026 178.539 177.584 -0.117 0.000 1.070 56 A CA 0.574 52.559 52.037 -0.087 0.000 0.770 56 A CB 0.275 19.204 19.000 -0.119 0.000 1.008 56 A HN 0.468 nan 8.150 nan 0.000 0.497 57 T N 0.232 114.747 114.554 -0.065 0.000 2.885 57 T HA 0.759 5.112 4.350 0.005 0.000 0.285 57 T C -0.725 173.892 174.700 -0.140 0.000 1.019 57 T CA -1.027 60.986 62.100 -0.146 0.000 1.010 57 T CB 1.530 70.317 68.868 -0.135 0.000 1.022 57 T HN 0.526 nan 8.240 nan 0.000 0.466 58 K N 1.730 122.004 120.400 -0.210 0.000 2.422 58 K HA 0.537 4.860 4.320 0.005 0.000 0.251 58 K C -1.637 174.888 176.600 -0.124 0.000 0.933 58 K CA -0.602 55.703 56.287 0.029 0.000 0.798 58 K CB 2.196 34.846 32.500 0.249 0.000 1.238 58 K HN 0.792 nan 8.250 nan 0.000 0.428 59 Y N -0.885 119.563 120.300 0.247 0.000 2.545 59 Y HA 0.318 4.871 4.550 0.004 0.000 0.348 59 Y C 0.726 176.670 175.900 0.075 0.000 1.002 59 Y CA -0.813 57.296 58.100 0.016 0.000 1.039 59 Y CB 2.219 40.677 38.460 -0.003 0.000 1.271 59 Y HN 0.460 nan 8.280 nan 0.000 0.467 60 T N 0.545 115.112 114.554 0.021 0.000 2.899 60 T HA 0.064 4.417 4.350 0.005 0.000 0.295 60 T C 1.200 175.960 174.700 0.101 0.000 1.033 60 T CA -0.099 62.104 62.100 0.171 0.000 1.084 60 T CB 0.860 69.776 68.868 0.080 0.000 0.979 60 T HN 0.846 nan 8.240 nan 0.000 0.532 61 E N 1.962 122.231 120.200 0.114 0.000 2.086 61 E HA -0.158 4.195 4.350 0.005 0.000 0.200 61 E C 2.166 178.751 176.600 -0.024 0.000 1.012 61 E CA 2.336 58.766 56.400 0.051 0.000 0.812 61 E CB -0.409 29.326 29.700 0.058 0.000 0.743 61 E HN 0.723 nan 8.360 nan 0.000 0.453 62 S N -0.887 114.787 115.700 -0.044 0.000 2.537 62 S HA -0.117 4.356 4.470 0.005 0.000 0.240 62 S C 1.714 176.175 174.600 -0.231 0.000 0.981 62 S CA 1.010 59.148 58.200 -0.103 0.000 0.948 62 S CB -0.161 62.994 63.200 -0.075 0.000 0.759 62 S HN 0.297 nan 8.310 nan 0.000 0.531 63 V N -3.205 116.527 119.914 -0.303 0.000 3.477 63 V HA 0.406 4.529 4.120 0.005 0.000 0.297 63 V C 0.225 176.072 176.094 -0.412 0.000 1.433 63 V CA -0.750 61.199 62.300 -0.586 0.000 1.052 63 V CB -0.528 30.670 31.823 -1.043 0.000 0.895 63 V HN 0.171 nan 8.190 nan 0.000 0.438 64 K N 1.827 122.080 120.400 -0.245 0.000 2.484 64 K HA 0.379 4.703 4.320 0.005 0.000 0.280 64 K C 1.359 177.824 176.600 -0.226 0.000 1.013 64 K CA 1.056 57.193 56.287 -0.249 0.000 1.029 64 K CB 0.433 32.877 32.500 -0.093 0.000 0.902 64 K HN 0.689 nan 8.250 nan 0.000 0.481 65 G N 2.797 111.440 108.800 -0.262 0.000 2.284 65 G HA2 -0.337 3.626 3.960 0.005 0.000 0.247 65 G HA3 -0.337 3.626 3.960 0.005 0.000 0.247 65 G C 0.992 175.822 174.900 -0.116 0.000 1.012 65 G CA 0.353 45.359 45.100 -0.156 0.000 0.618 65 G HN 0.672 nan 8.290 nan 0.000 0.521 66 R N -1.245 119.183 120.500 -0.120 0.000 2.221 66 R HA 0.379 4.722 4.340 0.005 0.000 0.195 66 R C 0.249 176.699 176.300 0.249 0.000 0.956 66 R CA 0.304 56.416 56.100 0.021 0.000 1.064 66 R CB 0.308 30.602 30.300 -0.010 0.000 1.049 66 R HN 0.273 nan 8.270 nan 0.000 0.534 67 F N 0.644 120.464 119.950 -0.216 0.000 2.470 67 F HA 0.424 4.954 4.527 0.005 0.000 0.329 67 F C 0.191 175.854 175.800 -0.229 0.000 1.072 67 F CA -1.096 56.795 58.000 -0.180 0.000 0.989 67 F CB 1.997 40.934 39.000 -0.105 0.000 1.193 67 F HN -0.313 nan 8.300 nan 0.000 0.481 68 T N 3.843 118.464 114.554 0.112 0.000 2.928 68 T HA 0.487 4.840 4.350 0.005 0.000 0.296 68 T C -0.781 174.065 174.700 0.243 0.000 1.000 68 T CA -0.393 61.811 62.100 0.172 0.000 0.989 68 T CB 1.555 70.464 68.868 0.069 0.000 1.005 68 T HN 0.489 nan 8.240 nan 0.000 0.442 69 I N 3.407 124.212 120.570 0.392 0.000 2.460 69 I HA 0.743 4.916 4.170 0.005 0.000 0.298 69 I C -0.183 176.055 176.117 0.201 0.000 0.989 69 I CA -0.094 61.358 61.300 0.253 0.000 1.173 69 I CB 1.074 39.200 38.000 0.210 0.000 1.338 69 I HN 0.816 nan 8.210 nan 0.000 0.456 70 S N 6.840 122.670 115.700 0.216 0.000 2.625 70 S HA 0.738 5.212 4.470 0.005 0.000 0.271 70 S C -1.034 173.696 174.600 0.217 0.000 1.161 70 S CA -1.016 57.289 58.200 0.175 0.000 0.820 70 S CB 2.167 65.467 63.200 0.167 0.000 1.137 70 S HN 0.885 nan 8.310 nan 0.000 0.470 71 R N 0.077 120.657 120.500 0.133 0.000 2.774 71 R HA 0.697 5.041 4.340 0.005 0.000 0.272 71 R C -2.205 174.181 176.300 0.143 0.000 1.000 71 R CA -0.711 55.478 56.100 0.149 0.000 0.906 71 R CB 1.691 32.070 30.300 0.132 0.000 1.227 71 R HN 0.605 nan 8.270 nan 0.000 0.468 72 D N 1.107 121.616 120.400 0.182 0.000 2.421 72 D HA 0.155 4.799 4.640 0.005 0.000 0.254 72 D C -0.418 175.957 176.300 0.126 0.000 1.238 72 D CA -0.368 53.722 54.000 0.150 0.000 0.919 72 D CB 1.509 42.436 40.800 0.212 0.000 1.152 72 D HN 0.518 nan 8.370 nan 0.000 0.552 73 D N 1.052 121.556 120.400 0.172 0.000 2.219 73 D HA -0.147 4.496 4.640 0.005 0.000 0.205 73 D C 1.914 178.266 176.300 0.087 0.000 0.970 73 D CA 0.894 55.027 54.000 0.222 0.000 0.851 73 D CB 0.262 41.205 40.800 0.237 0.000 0.943 73 D HN 0.479 nan 8.370 nan 0.000 0.488 74 S N 0.021 115.753 115.700 0.053 0.000 2.453 74 S HA -0.040 4.433 4.470 0.005 0.000 0.231 74 S C 1.484 176.066 174.600 -0.030 0.000 1.005 74 S CA 0.528 58.738 58.200 0.016 0.000 0.949 74 S CB -0.002 63.212 63.200 0.024 0.000 0.774 74 S HN 0.155 nan 8.310 nan 0.000 0.510 75 K N 0.841 121.208 120.400 -0.055 0.000 2.373 75 K HA 0.336 4.660 4.320 0.005 0.000 0.202 75 K C -0.133 176.303 176.600 -0.274 0.000 1.025 75 K CA 0.170 56.393 56.287 -0.107 0.000 1.115 75 K CB 0.436 32.916 32.500 -0.033 0.000 0.858 75 K HN 0.214 nan 8.250 nan 0.000 0.525 76 S N 1.355 116.809 115.700 -0.410 0.000 3.559 76 S HA -0.135 4.339 4.470 0.005 0.000 0.369 76 S C -0.522 173.319 174.600 -1.264 0.000 0.987 76 S CA 0.586 58.167 58.200 -1.031 0.000 1.187 76 S CB -1.159 61.612 63.200 -0.715 0.000 0.914 76 S HN 0.367 nan 8.310 nan 0.000 0.480 77 S N -0.437 114.750 115.700 -0.856 0.000 2.595 77 S HA 0.797 5.270 4.470 0.005 0.000 0.281 77 S C -0.303 174.077 174.600 -0.368 0.000 1.117 77 S CA -0.793 57.045 58.200 -0.604 0.000 0.873 77 S CB 2.384 65.271 63.200 -0.521 0.000 1.108 77 S HN 0.215 nan 8.310 nan 0.000 0.477 78 V N 1.915 121.603 119.914 -0.376 0.000 2.876 78 V HA 0.607 4.730 4.120 0.005 0.000 0.312 78 V C -1.795 174.115 176.094 -0.308 0.000 1.085 78 V CA -0.615 61.597 62.300 -0.148 0.000 0.945 78 V CB 1.719 33.619 31.823 0.128 0.000 1.017 78 V HN 0.892 nan 8.190 nan 0.000 0.428 79 Y N 3.459 123.930 120.300 0.285 0.000 2.536 79 Y HA 0.780 5.333 4.550 0.005 0.000 0.347 79 Y C -0.480 175.486 175.900 0.110 0.000 1.000 79 Y CA -1.048 57.170 58.100 0.197 0.000 1.051 79 Y CB 1.982 40.478 38.460 0.060 0.000 1.259 79 Y HN 0.473 nan 8.280 nan 0.000 0.468 80 L N 2.842 124.034 121.223 -0.051 0.000 2.415 80 L HA 0.505 4.849 4.340 0.005 0.000 0.268 80 L C -0.954 175.678 176.870 -0.398 0.000 0.984 80 L CA -0.571 54.028 54.840 -0.402 0.000 0.853 80 L CB 1.259 42.602 42.059 -1.193 0.000 1.215 80 L HN 0.680 nan 8.230 nan 0.000 0.419 81 Q N 4.256 123.904 119.800 -0.252 0.000 2.235 81 Q HA 0.840 5.184 4.340 0.005 0.000 0.250 81 Q C -1.782 173.978 176.000 -0.399 0.000 0.909 81 Q CA 0.057 55.704 55.803 -0.260 0.000 0.910 81 Q CB 1.303 29.964 28.738 -0.129 0.000 1.223 81 Q HN 0.730 nan 8.270 nan 0.000 0.432 82 L N 2.877 124.140 121.223 0.066 0.000 2.643 82 L HA 0.538 4.881 4.340 0.005 0.000 0.256 82 L C -0.901 176.010 176.870 0.069 0.000 0.931 82 L CA -0.609 54.285 54.840 0.090 0.000 0.895 82 L CB 2.261 44.346 42.059 0.044 0.000 1.430 82 L HN 0.673 nan 8.230 nan 0.000 0.419 83 R N 0.583 121.133 120.500 0.082 0.000 2.919 83 R HA 0.712 5.055 4.340 0.005 0.000 0.260 83 R C 0.682 177.026 176.300 0.073 0.000 1.067 83 R CA -0.294 55.842 56.100 0.061 0.000 1.003 83 R CB 1.478 31.805 30.300 0.044 0.000 1.192 83 R HN 0.716 nan 8.270 nan 0.000 0.488 84 A N 1.044 123.901 122.820 0.063 0.000 1.978 84 A HA -0.214 4.110 4.320 0.005 0.000 0.220 84 A C 1.753 179.386 177.584 0.081 0.000 1.170 84 A CA 1.943 54.024 52.037 0.072 0.000 0.636 84 A CB -0.683 18.353 19.000 0.060 0.000 0.810 84 A HN 0.897 nan 8.150 nan 0.000 0.448 85 E N -0.396 119.846 120.200 0.070 0.000 2.409 85 E HA -0.165 4.188 4.350 0.005 0.000 0.198 85 E C 0.220 176.882 176.600 0.102 0.000 1.024 85 E CA 1.080 57.522 56.400 0.071 0.000 0.861 85 E CB -0.253 29.474 29.700 0.045 0.000 0.788 85 E HN 0.517 nan 8.360 nan 0.000 0.521 86 D N 1.165 121.651 120.400 0.143 0.000 2.340 86 D HA 0.004 4.648 4.640 0.005 0.000 0.220 86 D C -0.024 176.450 176.300 0.290 0.000 1.039 86 D CA 0.358 54.508 54.000 0.250 0.000 0.866 86 D CB 0.240 41.228 40.800 0.314 0.000 0.913 86 D HN 0.065 nan 8.370 nan 0.000 0.523 87 T N 0.773 115.440 114.554 0.189 0.000 2.916 87 T HA 0.459 4.812 4.350 0.005 0.000 0.303 87 T C 0.663 175.469 174.700 0.178 0.000 1.025 87 T CA 0.241 62.447 62.100 0.178 0.000 1.142 87 T CB 1.358 70.303 68.868 0.127 0.000 0.947 87 T HN 0.279 nan 8.240 nan 0.000 0.544 88 G N 1.860 110.780 108.800 0.199 0.000 2.341 88 G HA2 0.326 4.289 3.960 0.005 0.000 0.293 88 G HA3 0.326 4.289 3.960 0.005 0.000 0.293 88 G C -1.835 173.138 174.900 0.122 0.000 1.298 88 G CA -1.029 44.134 45.100 0.105 0.000 0.868 88 G HN 0.585 nan 8.290 nan 0.000 0.540 89 I N 0.606 121.161 120.570 -0.024 0.000 2.365 89 I HA 0.408 4.581 4.170 0.005 0.000 0.291 89 I C -0.766 175.191 176.117 -0.268 0.000 1.004 89 I CA -0.684 60.542 61.300 -0.124 0.000 1.311 89 I CB 0.789 38.611 38.000 -0.297 0.000 1.401 89 I HN 0.366 nan 8.210 nan 0.000 0.491 90 Y N 5.986 126.146 120.300 -0.234 0.000 2.331 90 Y HA 0.452 5.005 4.550 0.005 0.000 0.338 90 Y C -0.448 175.440 175.900 -0.020 0.000 0.992 90 Y CA -0.517 57.561 58.100 -0.036 0.000 1.121 90 Y CB 1.244 39.742 38.460 0.062 0.000 1.184 90 Y HN 0.315 nan 8.280 nan 0.000 0.469 91 Y N 1.679 122.235 120.300 0.425 0.000 2.393 91 Y HA 0.543 5.096 4.550 0.005 0.000 0.341 91 Y C 0.023 175.927 175.900 0.007 0.000 0.988 91 Y CA -1.557 56.715 58.100 0.286 0.000 1.078 91 Y CB 1.259 39.945 38.460 0.376 0.000 1.203 91 Y HN 0.668 nan 8.280 nan 0.000 0.453 92 c N 0.379 118.857 118.600 -0.204 0.000 2.358 92 c HA 0.920 5.493 4.570 0.005 0.000 0.342 92 c C 0.168 173.924 174.090 -0.556 0.000 1.234 92 c CA -0.559 55.270 56.329 -0.834 0.000 1.969 92 c CB 0.723 42.447 42.510 -1.310 0.000 2.346 92 c HN 0.926 nan 8.230 nan 0.000 0.525 93 T N 1.196 115.294 114.554 -0.760 0.000 2.864 93 T HA 0.850 5.203 4.350 0.005 0.000 0.299 93 T C -0.624 173.694 174.700 -0.635 0.000 1.166 93 T CA -0.032 61.523 62.100 -0.907 0.000 1.007 93 T CB 1.746 69.465 68.868 -1.915 0.000 1.219 93 T HN 1.583 nan 8.240 nan 0.000 0.506 94 S N 0.859 116.302 115.700 -0.429 0.000 2.564 94 S HA 0.708 5.181 4.470 0.005 0.000 0.274 94 S C -1.297 173.248 174.600 -0.093 0.000 1.124 94 S CA -0.753 57.346 58.200 -0.168 0.000 0.869 94 S CB 1.502 64.706 63.200 0.007 0.000 1.105 94 S HN 0.608 nan 8.310 nan 0.000 0.472 95 V N 3.362 123.294 119.914 0.030 0.000 2.277 95 V HA 0.365 4.488 4.120 0.005 0.000 0.269 95 V C -1.344 174.714 176.094 -0.061 0.000 1.036 95 V CA -1.656 60.626 62.300 -0.029 0.000 0.821 95 V CB 0.799 32.609 31.823 -0.022 0.000 1.052 95 V HN 0.845 nan 8.190 nan 0.000 0.462 96 P HA -0.070 nan 4.420 nan 0.000 0.219 96 P C 0.348 177.648 177.300 0.000 0.000 1.150 96 P CA 0.992 64.103 63.100 0.017 0.000 0.814 96 P CB 0.828 32.522 31.700 -0.011 0.000 0.787 97 Q N -1.789 117.951 119.800 -0.101 0.000 2.522 97 Q HA 0.456 4.799 4.340 0.005 0.000 0.285 97 Q C -1.461 174.418 176.000 -0.203 0.000 0.982 97 Q CA -1.029 54.702 55.803 -0.120 0.000 0.805 97 Q CB 0.812 29.512 28.738 -0.063 0.000 1.457 97 Q HN -0.111 nan 8.270 nan 0.000 0.394 98 L N 2.158 123.247 121.223 -0.223 0.000 2.653 98 L HA 0.340 4.684 4.340 0.005 0.000 0.288 98 L C 0.558 177.304 176.870 -0.206 0.000 1.243 98 L CA 2.486 57.172 54.840 -0.256 0.000 0.906 98 L CB -0.221 41.718 42.059 -0.200 0.000 1.154 98 L HN 0.758 nan 8.230 nan 0.000 0.498 99 G N 4.089 112.751 108.800 -0.230 0.000 2.462 99 G HA2 -0.273 3.690 3.960 0.005 0.000 0.283 99 G HA3 -0.273 3.690 3.960 0.005 0.000 0.283 99 G C -0.236 174.559 174.900 -0.174 0.000 1.043 99 G CA -0.240 44.747 45.100 -0.188 0.000 1.300 99 G HN 0.496 nan 8.290 nan 0.000 0.518 100 F N 0.948 120.838 119.950 -0.100 0.000 2.651 100 F HA 0.458 4.988 4.527 0.005 0.000 0.347 100 F C 1.670 177.404 175.800 -0.110 0.000 1.284 100 F CA -0.802 57.094 58.000 -0.173 0.000 1.175 100 F CB 0.090 39.003 39.000 -0.145 0.000 1.542 100 F HN 0.479 nan 8.300 nan 0.000 0.661 101 A N 2.478 125.205 122.820 -0.155 0.000 1.968 101 A HA -0.050 4.273 4.320 0.005 0.000 0.217 101 A C -0.006 177.357 177.584 -0.369 0.000 1.169 101 A CA 1.119 52.917 52.037 -0.398 0.000 0.638 101 A CB -0.320 18.160 19.000 -0.867 0.000 0.812 101 A HN 0.397 nan 8.150 nan 0.000 0.446 102 Y N -2.652 117.598 120.300 -0.084 0.000 2.409 102 Y HA 0.551 5.104 4.550 0.005 0.000 0.343 102 Y C -0.916 174.918 175.900 -0.110 0.000 0.973 102 Y CA -1.767 56.292 58.100 -0.068 0.000 1.064 102 Y CB 0.847 39.136 38.460 -0.285 0.000 1.207 102 Y HN 0.263 nan 8.280 nan 0.000 0.452 103 W N 0.702 122.034 121.300 0.055 0.000 2.844 103 W HA 0.714 5.378 4.660 0.006 0.000 0.340 103 W C 0.414 176.947 176.519 0.024 0.000 1.093 103 W CA -1.174 56.162 57.345 -0.016 0.000 1.212 103 W CB 1.694 31.101 29.460 -0.088 0.000 1.422 103 W HN 0.730 nan 8.180 nan 0.000 0.515 104 G N 0.641 109.596 108.800 0.258 0.000 2.535 104 G HA2 0.265 4.228 3.960 0.005 0.000 0.282 104 G HA3 0.265 4.228 3.960 0.005 0.000 0.282 104 G C 0.058 175.140 174.900 0.303 0.000 1.350 104 G CA -0.230 44.998 45.100 0.214 0.000 1.039 104 G HN 0.466 nan 8.290 nan 0.000 0.509 105 Q N -0.781 119.168 119.800 0.248 0.000 2.424 105 Q HA 0.371 4.715 4.340 0.005 0.000 0.204 105 Q C 1.042 177.245 176.000 0.339 0.000 0.933 105 Q CA 0.749 56.703 55.803 0.251 0.000 0.929 105 Q CB 0.410 29.236 28.738 0.147 0.000 1.037 105 Q HN 1.218 nan 8.270 nan 0.000 0.511 106 G N -0.320 108.673 108.800 0.322 0.000 2.712 106 G HA2 -0.050 3.913 3.960 0.005 0.000 0.686 106 G HA3 -0.050 3.913 3.960 0.005 0.000 0.686 106 G C -0.722 174.199 174.900 0.034 0.000 1.181 106 G CA -0.348 44.785 45.100 0.054 0.000 0.762 106 G HN 0.092 nan 8.290 nan 0.000 0.641 107 T N 0.666 115.225 114.554 0.009 0.000 2.921 107 T HA 0.572 4.925 4.350 0.005 0.000 0.297 107 T C -0.415 174.300 174.700 0.026 0.000 1.013 107 T CA -0.423 61.697 62.100 0.034 0.000 0.990 107 T CB 1.230 70.136 68.868 0.062 0.000 1.023 107 T HN 1.574 nan 8.240 nan 0.000 0.447 108 L N 6.413 127.638 121.223 0.004 0.000 2.319 108 L HA 0.687 5.030 4.340 0.005 0.000 0.280 108 L C -0.886 175.986 176.870 0.003 0.000 1.099 108 L CA 0.031 54.880 54.840 0.015 0.000 0.828 108 L CB 0.841 42.894 42.059 -0.011 0.000 1.150 108 L HN 0.466 nan 8.230 nan 0.000 0.442 109 V N 4.518 124.462 119.914 0.050 0.000 2.384 109 V HA 0.475 4.598 4.120 0.005 0.000 0.287 109 V C -0.040 176.078 176.094 0.039 0.000 1.020 109 V CA -0.449 61.843 62.300 -0.012 0.000 0.850 109 V CB 1.619 33.370 31.823 -0.119 0.000 0.987 109 V HN 0.849 nan 8.190 nan 0.000 0.436 110 T N 4.593 119.153 114.554 0.010 0.000 2.791 110 T HA 0.433 4.786 4.350 0.005 0.000 0.288 110 T C -0.302 174.437 174.700 0.064 0.000 0.999 110 T CA -0.330 61.795 62.100 0.042 0.000 0.952 110 T CB 1.378 70.240 68.868 -0.010 0.000 0.938 110 T HN 0.306 nan 8.240 nan 0.000 0.444 111 V N 3.702 123.669 119.914 0.088 0.000 2.348 111 V HA 0.713 4.836 4.120 0.005 0.000 0.270 111 V C 0.195 176.359 176.094 0.115 0.000 1.037 111 V CA -0.216 62.135 62.300 0.083 0.000 0.872 111 V CB 0.850 32.719 31.823 0.076 0.000 1.002 111 V HN 0.922 nan 8.190 nan 0.000 0.464 112 S N 3.539 119.319 115.700 0.132 0.000 2.543 112 S HA 0.638 5.111 4.470 0.005 0.000 0.274 112 S C 0.461 175.130 174.600 0.115 0.000 1.149 112 S CA 0.219 58.509 58.200 0.150 0.000 0.866 112 S CB 1.947 65.323 63.200 0.292 0.000 1.111 112 S HN 0.880 nan 8.310 nan 0.000 0.457 113 A N 2.133 124.987 122.820 0.056 0.000 2.218 113 A HA 0.674 4.997 4.320 0.005 0.000 0.209 113 A C 1.175 178.756 177.584 -0.004 0.000 1.168 113 A CA 0.746 52.798 52.037 0.026 0.000 0.804 113 A CB -0.835 18.166 19.000 0.003 0.000 0.834 113 A HN 1.363 nan 8.150 nan 0.000 0.482 114 A N 0.549 123.338 122.820 -0.052 0.000 2.386 114 A HA 0.501 4.824 4.320 0.005 0.000 0.246 114 A C 0.834 178.395 177.584 -0.039 0.000 1.089 114 A CA 0.423 52.335 52.037 -0.208 0.000 0.790 114 A CB -0.053 18.507 19.000 -0.734 0.000 1.042 114 A HN 1.023 nan 8.150 nan 0.000 0.497 115 S N -0.302 115.368 115.700 -0.049 0.000 2.638 115 S HA 0.594 5.068 4.470 0.005 0.000 0.298 115 S C -0.024 174.715 174.600 0.231 0.000 1.111 115 S CA -0.438 57.818 58.200 0.094 0.000 1.027 115 S CB 1.008 64.236 63.200 0.046 0.000 1.064 115 S HN 0.715 nan 8.310 nan 0.000 0.525 116 T N 3.052 117.752 114.554 0.243 0.000 2.902 116 T HA 0.390 4.743 4.350 0.005 0.000 0.301 116 T C -0.311 174.544 174.700 0.258 0.000 1.012 116 T CA 0.238 62.513 62.100 0.292 0.000 1.151 116 T CB 0.024 69.000 68.868 0.180 0.000 0.946 116 T HN 0.744 nan 8.240 nan 0.000 0.542 117 T N 6.232 120.989 114.554 0.338 0.000 2.921 117 T HA 0.463 4.816 4.350 0.005 0.000 0.297 117 T C -2.637 172.208 174.700 0.241 0.000 1.013 117 T CA -1.253 60.989 62.100 0.236 0.000 0.990 117 T CB 2.102 71.078 68.868 0.181 0.000 1.023 117 T HN 0.306 nan 8.240 nan 0.000 0.447 118 P HA 0.348 nan 4.420 nan 0.000 0.274 118 P C -2.730 174.583 177.300 0.022 0.000 1.237 118 P CA -1.635 61.532 63.100 0.111 0.000 0.793 118 P CB 0.012 31.773 31.700 0.101 0.000 0.977 119 P HA 0.208 nan 4.420 nan 0.000 0.281 119 P C -0.631 176.624 177.300 -0.076 0.000 1.264 119 P CA -0.350 62.728 63.100 -0.035 0.000 0.824 119 P CB 0.882 32.477 31.700 -0.175 0.000 1.092 120 S N -0.099 115.538 115.700 -0.106 0.000 2.472 120 S HA 0.465 4.939 4.470 0.005 0.000 0.303 120 S C -0.368 173.955 174.600 -0.463 0.000 1.099 120 S CA -0.591 57.439 58.200 -0.283 0.000 1.077 120 S CB 1.000 64.043 63.200 -0.262 0.000 1.031 120 S HN 0.198 nan 8.310 nan 0.000 0.487 121 V N 4.055 123.634 119.914 -0.558 0.000 2.448 121 V HA 0.471 4.594 4.120 0.005 0.000 0.295 121 V C -1.578 174.201 176.094 -0.525 0.000 1.025 121 V CA -0.638 61.399 62.300 -0.439 0.000 0.859 121 V CB 0.851 32.524 31.823 -0.249 0.000 0.988 121 V HN 0.818 nan 8.190 nan 0.000 0.431 122 Y N 6.013 126.318 120.300 0.009 0.000 2.350 122 Y HA 0.527 5.080 4.550 0.005 0.000 0.338 122 Y C -2.246 173.672 175.900 0.030 0.000 0.961 122 Y CA -3.159 54.954 58.100 0.021 0.000 1.100 122 Y CB 2.045 40.523 38.460 0.030 0.000 1.179 122 Y HN 0.423 nan 8.280 nan 0.000 0.454 123 P HA 0.213 nan 4.420 nan 0.000 0.275 123 P C -0.907 176.480 177.300 0.145 0.000 1.227 123 P CA -0.087 63.098 63.100 0.142 0.000 0.781 123 P CB 1.537 33.315 31.700 0.129 0.000 0.906 124 L N 2.364 123.665 121.223 0.129 0.000 2.318 124 L HA 0.623 4.966 4.340 0.005 0.000 0.277 124 L C 0.389 177.275 176.870 0.027 0.000 1.008 124 L CA -0.705 54.186 54.840 0.085 0.000 0.846 124 L CB 1.495 43.606 42.059 0.086 0.000 1.220 124 L HN 0.380 nan 8.230 nan 0.000 0.423 125 A N 4.705 127.544 122.820 0.033 0.000 2.337 125 A HA 0.919 5.242 4.320 0.005 0.000 0.331 125 A C -2.475 175.120 177.584 0.019 0.000 1.137 125 A CA -1.600 50.430 52.037 -0.012 0.000 0.807 125 A CB 0.825 19.912 19.000 0.145 0.000 1.250 125 A HN 0.430 nan 8.150 nan 0.000 0.468 126 P HA 0.149 nan 4.420 nan 0.000 0.270 126 P C 1.008 178.366 177.300 0.096 0.000 1.221 126 P CA 0.640 63.768 63.100 0.047 0.000 0.788 126 P CB 0.605 32.353 31.700 0.080 0.000 0.904 127 G N -0.030 108.813 108.800 0.071 0.000 2.557 127 G HA2 -0.011 3.952 3.960 0.005 0.000 0.213 127 G HA3 -0.011 3.952 3.960 0.005 0.000 0.213 127 G C 0.678 175.623 174.900 0.076 0.000 1.221 127 G CA 0.665 45.805 45.100 0.066 0.000 0.832 127 G HN 0.647 nan 8.290 nan 0.000 0.556 128 S N 0.051 115.790 115.700 0.065 0.000 2.562 128 S HA 0.532 5.005 4.470 0.005 0.000 0.256 128 S C 0.667 175.316 174.600 0.081 0.000 1.248 128 S CA 0.058 58.295 58.200 0.061 0.000 0.988 128 S CB 0.360 63.588 63.200 0.046 0.000 1.035 128 S HN 0.636 nan 8.310 nan 0.000 0.548 129 G N -0.785 108.053 108.800 0.064 0.000 2.367 129 G HA2 0.545 4.509 3.960 0.005 0.000 0.314 129 G HA3 0.545 4.509 3.960 0.005 0.000 0.314 129 G C 0.221 175.166 174.900 0.075 0.000 1.130 129 G CA -0.544 44.596 45.100 0.067 0.000 0.864 129 G HN 0.922 nan 8.290 nan 0.000 0.486 130 G N -0.111 108.748 108.800 0.098 0.000 2.398 130 G HA2 0.613 4.576 3.960 0.005 0.000 0.246 130 G HA3 0.613 4.576 3.960 0.005 0.000 0.246 130 G C 0.677 175.612 174.900 0.059 0.000 1.289 130 G CA 1.135 46.292 45.100 0.095 0.000 0.869 130 G HN 2.192 nan 8.290 nan 0.000 0.543 136 S N -0.170 115.544 115.700 0.024 0.000 2.406 136 S HA 0.251 4.724 4.470 0.005 0.000 0.228 136 S C 1.073 175.688 174.600 0.025 0.000 1.020 136 S CA 0.922 59.135 58.200 0.022 0.000 0.965 136 S CB -0.253 62.956 63.200 0.015 0.000 0.798 136 S HN 0.181 nan 8.310 nan 0.000 0.488 137 M N 1.403 121.016 119.600 0.021 0.000 2.662 137 M HA 0.550 5.034 4.480 0.005 0.000 0.310 137 M C -1.082 175.229 176.300 0.018 0.000 1.204 137 M CA -0.686 54.622 55.300 0.014 0.000 0.891 137 M CB 1.784 34.382 32.600 -0.003 0.000 1.732 137 M HN -0.143 nan 8.290 nan 0.000 0.467 138 V N 0.599 120.516 119.914 0.006 0.000 2.735 138 V HA 0.576 4.700 4.120 0.005 0.000 0.310 138 V C -0.260 175.773 176.094 -0.102 0.000 1.061 138 V CA -0.640 61.654 62.300 -0.011 0.000 0.913 138 V CB 2.191 34.053 31.823 0.065 0.000 1.005 138 V HN 0.896 nan 8.190 nan 0.000 0.428 139 T N 5.862 120.345 114.554 -0.119 0.000 2.771 139 T HA 0.713 5.067 4.350 0.005 0.000 0.281 139 T C -0.382 174.176 174.700 -0.237 0.000 0.982 139 T CA -0.214 61.790 62.100 -0.161 0.000 0.978 139 T CB 0.673 69.493 68.868 -0.080 0.000 0.930 139 T HN 0.377 nan 8.240 nan 0.000 0.447 140 L N 1.892 122.917 121.223 -0.330 0.000 2.303 140 L HA 0.956 5.299 4.340 0.005 0.000 0.266 140 L C 0.660 177.430 176.870 -0.165 0.000 1.011 140 L CA -1.046 53.590 54.840 -0.340 0.000 0.818 140 L CB 1.960 43.709 42.059 -0.517 0.000 1.326 140 L HN 0.755 nan 8.230 nan 0.000 0.435 141 G N -0.740 108.085 108.800 0.041 0.000 2.708 141 G HA2 0.600 4.563 3.960 0.005 0.000 0.289 141 G HA3 0.600 4.563 3.960 0.005 0.000 0.289 141 G C -2.167 172.965 174.900 0.386 0.000 1.416 141 G CA -0.320 44.924 45.100 0.240 0.000 0.829 141 G HN 0.580 nan 8.290 nan 0.000 0.480 142 c N 0.046 118.870 118.600 0.374 0.000 2.551 142 c HA 0.609 5.182 4.570 0.005 0.000 0.332 142 c C -0.747 173.440 174.090 0.161 0.000 1.139 142 c CA -0.625 55.819 56.329 0.192 0.000 1.328 142 c CB 0.623 43.118 42.510 -0.025 0.000 1.903 142 c HN 0.758 nan 8.230 nan 0.000 0.459 143 L N 5.800 127.114 121.223 0.151 0.000 2.272 143 L HA 0.728 5.071 4.340 0.005 0.000 0.289 143 L C -0.620 176.325 176.870 0.126 0.000 1.032 143 L CA 0.206 55.149 54.840 0.171 0.000 0.810 143 L CB 1.240 43.438 42.059 0.231 0.000 1.205 143 L HN 0.481 nan 8.230 nan 0.000 0.422 144 V N 6.375 126.360 119.914 0.118 0.000 2.313 144 V HA 0.521 4.644 4.120 0.005 0.000 0.278 144 V C -0.134 176.086 176.094 0.211 0.000 1.017 144 V CA -0.629 61.715 62.300 0.073 0.000 0.823 144 V CB 0.881 32.707 31.823 0.006 0.000 1.010 144 V HN 0.850 nan 8.190 nan 0.000 0.443 145 K N 2.657 123.164 120.400 0.180 0.000 2.480 145 K HA 0.815 5.139 4.320 0.005 0.000 0.258 145 K C 0.460 177.175 176.600 0.191 0.000 0.990 145 K CA -0.247 56.176 56.287 0.227 0.000 0.857 145 K CB 2.259 34.881 32.500 0.203 0.000 1.384 145 K HN 0.896 nan 8.250 nan 0.000 0.446 146 G N 0.677 109.557 108.800 0.133 0.000 2.136 146 G HA2 -0.275 3.688 3.960 0.005 0.000 0.242 146 G HA3 -0.275 3.688 3.960 0.005 0.000 0.242 146 G C -0.511 174.458 174.900 0.116 0.000 0.989 146 G CA 0.861 46.014 45.100 0.089 0.000 0.682 146 G HN 0.802 nan 8.290 nan 0.000 0.522 147 Y N -1.687 118.648 120.300 0.057 0.000 2.519 147 Y HA 0.874 5.427 4.550 0.005 0.000 0.324 147 Y C -0.395 175.674 175.900 0.283 0.000 1.214 147 Y CA -2.950 55.144 58.100 -0.010 0.000 1.260 147 Y CB 1.321 39.552 38.460 -0.382 0.000 1.311 147 Y HN 0.442 nan 8.280 nan 0.000 0.505 148 F N 2.740 122.832 119.950 0.238 0.000 2.669 148 F HA 0.513 5.043 4.527 0.005 0.000 0.315 148 F C -3.002 173.058 175.800 0.432 0.000 1.109 148 F CA -1.847 56.349 58.000 0.327 0.000 1.028 148 F CB 2.096 41.198 39.000 0.170 0.000 1.287 148 F HN 0.484 nan 8.300 nan 0.000 0.452 149 P HA 0.261 nan 4.420 nan 0.000 0.310 149 P C -0.965 176.296 177.300 -0.066 0.000 1.309 149 P CA -0.247 62.483 63.100 -0.616 0.000 0.769 149 P CB 1.271 32.621 31.700 -0.584 0.000 1.327 150 E N 0.084 120.109 120.200 -0.291 0.000 2.371 150 E HA 0.284 4.638 4.350 0.005 0.000 0.257 150 E C -1.793 174.761 176.600 -0.077 0.000 1.134 150 E CA -1.041 55.250 56.400 -0.182 0.000 0.919 150 E CB 0.016 29.497 29.700 -0.365 0.000 1.025 150 E HN 0.438 nan 8.360 nan 0.000 0.438 151 P HA 0.347 nan 4.420 nan 0.000 0.290 151 P C -0.984 176.300 177.300 -0.026 0.000 1.302 151 P CA -0.602 62.478 63.100 -0.033 0.000 0.893 151 P CB 1.467 33.139 31.700 -0.047 0.000 1.272 152 V N -3.510 116.330 119.914 -0.123 0.000 3.001 152 V HA 0.877 5.001 4.120 0.005 0.000 0.314 152 V C -0.303 175.713 176.094 -0.129 0.000 1.099 152 V CA -0.783 61.400 62.300 -0.197 0.000 0.989 152 V CB 1.242 32.767 31.823 -0.497 0.000 1.040 152 V HN 0.792 nan 8.190 nan 0.000 0.434 153 T N 0.164 114.649 114.554 -0.115 0.000 2.807 153 T HA 0.854 5.207 4.350 0.005 0.000 0.279 153 T C -0.510 174.124 174.700 -0.110 0.000 0.993 153 T CA -0.548 61.502 62.100 -0.084 0.000 0.970 153 T CB 1.435 70.266 68.868 -0.062 0.000 0.950 153 T HN 0.882 nan 8.240 nan 0.000 0.441 163 S N -0.391 115.326 115.700 0.028 0.000 3.473 163 S HA -0.180 4.293 4.470 0.005 0.000 0.339 163 S C 1.325 175.941 174.600 0.025 0.000 1.148 163 S CA 1.914 60.120 58.200 0.010 0.000 0.969 163 S CB -1.287 61.918 63.200 0.008 0.000 0.936 163 S HN 1.125 nan 8.310 nan 0.000 0.530 164 G N -0.637 108.195 108.800 0.052 0.000 2.213 164 G HA2 -0.098 3.866 3.960 0.005 0.000 0.226 164 G HA3 -0.098 3.866 3.960 0.005 0.000 0.226 164 G C 0.856 175.791 174.900 0.057 0.000 0.992 164 G CA 0.827 45.959 45.100 0.054 0.000 0.632 164 G HN 1.606 nan 8.290 nan 0.000 0.511 165 A N -0.345 122.512 122.820 0.062 0.000 2.067 165 A HA 0.498 4.821 4.320 0.005 0.000 0.219 165 A C 1.209 178.825 177.584 0.053 0.000 1.158 165 A CA 1.192 53.260 52.037 0.051 0.000 0.661 165 A CB -0.057 18.974 19.000 0.051 0.000 0.801 165 A HN 0.775 nan 8.150 nan 0.000 0.452 166 L N 0.517 121.790 121.223 0.083 0.000 2.280 166 L HA 0.327 4.670 4.340 0.005 0.000 0.287 166 L C 0.852 177.749 176.870 0.044 0.000 1.023 166 L CA 0.067 54.938 54.840 0.053 0.000 0.819 166 L CB 1.851 43.949 42.059 0.065 0.000 1.212 166 L HN 0.374 nan 8.230 nan 0.000 0.420 167 S N -1.789 113.905 115.700 -0.010 0.000 2.692 167 S HA -0.057 4.416 4.470 0.005 0.000 0.269 167 S C 1.596 176.146 174.600 -0.083 0.000 1.080 167 S CA 0.304 58.489 58.200 -0.025 0.000 1.058 167 S CB 0.230 63.428 63.200 -0.002 0.000 0.982 167 S HN 0.562 nan 8.310 nan 0.000 0.534 168 S N 2.224 117.873 115.700 -0.085 0.000 2.356 168 S HA 0.237 4.710 4.470 0.005 0.000 0.223 168 S C 1.278 175.775 174.600 -0.171 0.000 1.032 168 S CA 0.811 58.949 58.200 -0.104 0.000 1.005 168 S CB -1.261 61.895 63.200 -0.073 0.000 0.867 168 S HN 0.823 nan 8.310 nan 0.000 0.449 172 H N 1.915 120.897 119.070 -0.147 0.000 2.727 172 H HA 0.551 5.111 4.556 0.005 0.000 0.330 172 H C -0.630 174.514 175.328 -0.307 0.000 0.986 172 H CA -0.377 55.488 56.048 -0.306 0.000 1.251 172 H CB 2.232 31.724 29.762 -0.451 0.000 1.493 172 H HN 0.582 nan 8.280 nan 0.000 0.515 173 T N 5.117 119.579 114.554 -0.154 0.000 2.756 173 T HA 0.318 4.672 4.350 0.005 0.000 0.290 173 T C 0.220 174.831 174.700 -0.150 0.000 0.985 173 T CA -0.488 61.599 62.100 -0.021 0.000 0.955 173 T CB 0.074 68.979 68.868 0.062 0.000 0.930 173 T HN 0.165 nan 8.240 nan 0.000 0.451 174 F N 3.517 123.539 119.950 0.120 0.000 2.371 174 F HA 0.418 4.948 4.527 0.005 0.000 0.329 174 F C -1.697 174.156 175.800 0.089 0.000 1.107 174 F CA -2.483 55.572 58.000 0.092 0.000 1.137 174 F CB -0.016 39.033 39.000 0.082 0.000 1.214 174 F HN 0.327 nan 8.300 nan 0.000 0.536 175 P HA 0.141 nan 4.420 nan 0.000 0.267 175 P C -0.889 176.533 177.300 0.204 0.000 1.200 175 P CA -0.185 63.021 63.100 0.177 0.000 0.772 175 P CB 0.479 32.268 31.700 0.149 0.000 0.855 176 A N 2.619 125.550 122.820 0.185 0.000 2.386 176 A HA 0.400 4.723 4.320 0.005 0.000 0.248 176 A C -0.265 177.473 177.584 0.256 0.000 1.082 176 A CA -0.118 52.059 52.037 0.232 0.000 0.789 176 A CB 0.172 19.297 19.000 0.208 0.000 1.025 176 A HN 0.377 nan 8.150 nan 0.000 0.490 177 V N 2.216 122.273 119.914 0.238 0.000 2.555 177 V HA 0.443 4.566 4.120 0.005 0.000 0.302 177 V C -0.576 175.577 176.094 0.099 0.000 1.038 177 V CA -0.522 61.873 62.300 0.159 0.000 0.887 177 V CB 1.431 33.307 31.823 0.089 0.000 0.991 177 V HN 0.814 nan 8.190 nan 0.000 0.434 178 L N 5.659 126.872 121.223 -0.017 0.000 2.307 178 L HA 0.803 5.146 4.340 0.005 0.000 0.284 178 L C -0.275 176.503 176.870 -0.153 0.000 1.023 178 L CA 0.478 55.167 54.840 -0.252 0.000 0.810 178 L CB 1.446 43.212 42.059 -0.488 0.000 1.231 178 L HN 0.909 nan 8.230 nan 0.000 0.423 179 Q N 1.460 121.166 119.800 -0.157 0.000 2.885 179 Q HA 0.408 4.751 4.340 0.005 0.000 0.353 179 Q C 0.652 176.581 176.000 -0.118 0.000 0.784 179 Q CA -0.136 55.603 55.803 -0.106 0.000 0.840 179 Q CB 0.208 28.909 28.738 -0.061 0.000 1.306 179 Q HN 0.413 nan 8.270 nan 0.000 0.510 180 S N -0.987 114.662 115.700 -0.086 0.000 2.440 180 S HA -0.082 4.391 4.470 0.005 0.000 0.238 180 S C 0.123 174.674 174.600 -0.082 0.000 1.010 180 S CA 1.234 59.383 58.200 -0.086 0.000 0.972 180 S CB -0.589 62.574 63.200 -0.061 0.000 0.774 180 S HN 0.515 nan 8.310 nan 0.000 0.501 185 Y N 0.703 120.851 120.300 -0.254 0.000 2.319 185 Y HA 0.433 4.986 4.550 0.005 0.000 0.328 185 Y C 0.079 175.796 175.900 -0.304 0.000 1.133 185 Y CA 0.167 58.011 58.100 -0.426 0.000 1.265 185 Y CB 1.221 39.060 38.460 -1.034 0.000 1.218 185 Y HN 0.181 nan 8.280 nan 0.000 0.508 186 T N 5.478 120.091 114.554 0.099 0.000 2.881 186 T HA 0.540 4.893 4.350 0.005 0.000 0.291 186 T C -1.249 173.586 174.700 0.226 0.000 0.990 186 T CA -0.661 61.536 62.100 0.162 0.000 0.976 186 T CB 0.760 69.692 68.868 0.106 0.000 0.970 186 T HN 0.532 nan 8.240 nan 0.000 0.438 187 L N 2.994 124.389 121.223 0.285 0.000 2.388 187 L HA 0.877 5.221 4.340 0.005 0.000 0.264 187 L C -0.594 176.406 176.870 0.217 0.000 0.998 187 L CA -0.459 54.538 54.840 0.261 0.000 0.817 187 L CB 1.938 44.175 42.059 0.296 0.000 1.338 187 L HN 0.765 nan 8.230 nan 0.000 0.414 188 S N 1.832 117.675 115.700 0.238 0.000 2.568 188 S HA 0.804 5.277 4.470 0.005 0.000 0.293 188 S C -0.842 173.997 174.600 0.398 0.000 1.089 188 S CA -0.666 57.682 58.200 0.247 0.000 0.945 188 S CB 1.853 65.138 63.200 0.142 0.000 1.077 188 S HN 0.690 nan 8.310 nan 0.000 0.485 189 S N 0.859 116.797 115.700 0.397 0.000 2.548 189 S HA 0.770 5.243 4.470 0.005 0.000 0.276 189 S C -0.798 174.106 174.600 0.507 0.000 1.129 189 S CA -0.427 58.064 58.200 0.484 0.000 0.931 189 S CB 1.259 64.737 63.200 0.463 0.000 1.068 189 S HN 1.406 nan 8.310 nan 0.000 0.480 190 S N 2.504 118.432 115.700 0.380 0.000 2.600 190 S HA 0.883 5.356 4.470 0.005 0.000 0.300 190 S C -0.902 173.541 174.600 -0.261 0.000 1.087 190 S CA -0.746 57.529 58.200 0.124 0.000 0.965 190 S CB 1.586 64.912 63.200 0.211 0.000 1.089 190 S HN 1.210 nan 8.310 nan 0.000 0.496 191 V N 1.151 120.713 119.914 -0.587 0.000 2.808 191 V HA 0.727 4.851 4.120 0.005 0.000 0.308 191 V C -1.219 174.589 176.094 -0.477 0.000 1.099 191 V CA -0.116 61.726 62.300 -0.763 0.000 0.920 191 V CB 2.200 33.146 31.823 -1.462 0.000 1.014 191 V HN 1.132 nan 8.190 nan 0.000 0.425 192 T N 6.203 120.559 114.554 -0.331 0.000 2.786 192 T HA 0.708 5.061 4.350 0.005 0.000 0.283 192 T C -0.505 174.089 174.700 -0.177 0.000 0.992 192 T CA -0.262 61.713 62.100 -0.208 0.000 0.954 192 T CB 1.263 70.058 68.868 -0.121 0.000 0.934 192 T HN 1.152 nan 8.240 nan 0.000 0.440 193 V N 1.672 121.505 119.914 -0.134 0.000 3.141 193 V HA 0.814 4.937 4.120 0.005 0.000 0.312 193 V C -3.084 173.003 176.094 -0.012 0.000 1.157 193 V CA -3.414 58.843 62.300 -0.071 0.000 1.041 193 V CB 1.618 33.410 31.823 -0.052 0.000 1.071 193 V HN 0.454 nan 8.190 nan 0.000 0.441 194 P HA 0.178 nan 4.420 nan 0.000 0.269 194 P C 0.902 178.243 177.300 0.069 0.000 1.209 194 P CA 0.410 63.528 63.100 0.030 0.000 0.776 194 P CB 0.751 32.467 31.700 0.025 0.000 0.876 195 S N 0.191 115.934 115.700 0.071 0.000 2.507 195 S HA -0.056 4.417 4.470 0.005 0.000 0.235 195 S C 0.939 175.592 174.600 0.088 0.000 0.988 195 S CA 0.503 58.767 58.200 0.106 0.000 0.944 195 S CB -0.890 62.359 63.200 0.082 0.000 0.762 195 S HN 0.579 nan 8.310 nan 0.000 0.526 199 W N 4.841 126.143 121.300 0.003 0.000 2.666 199 W HA 0.664 5.328 4.660 0.005 0.000 0.334 199 W C -2.838 173.688 176.519 0.011 0.000 1.051 199 W CA -1.934 55.418 57.345 0.011 0.000 1.224 199 W CB 1.492 30.958 29.460 0.010 0.000 1.405 199 W HN -0.100 nan 8.180 nan 0.000 0.513 203 Q N 1.582 121.379 119.800 -0.005 0.000 2.215 203 Q HA 0.509 4.852 4.340 0.005 0.000 0.256 203 Q C -0.925 175.143 176.000 0.112 0.000 0.972 203 Q CA -0.178 55.656 55.803 0.052 0.000 0.889 203 Q CB 1.181 29.965 28.738 0.078 0.000 1.281 203 Q HN 0.171 nan 8.270 nan 0.000 0.456 204 T N 1.297 115.919 114.554 0.112 0.000 2.834 204 T HA 0.225 4.579 4.350 0.005 0.000 0.298 204 T C -0.364 174.468 174.700 0.221 0.000 0.966 204 T CA -0.221 61.973 62.100 0.157 0.000 1.141 204 T CB 0.312 69.243 68.868 0.105 0.000 0.905 204 T HN 0.205 nan 8.240 nan 0.000 0.535 205 V N 4.440 124.542 119.914 0.313 0.000 2.444 205 V HA 0.510 4.633 4.120 0.005 0.000 0.294 205 V C 0.308 176.575 176.094 0.287 0.000 1.022 205 V CA -0.578 61.911 62.300 0.314 0.000 0.850 205 V CB 1.928 33.939 31.823 0.313 0.000 0.992 205 V HN 0.982 nan 8.190 nan 0.000 0.426 209 N N 2.035 120.480 118.700 -0.426 0.000 2.424 209 N HA 0.691 5.434 4.740 0.005 0.000 0.271 209 N C -0.774 174.588 175.510 -0.247 0.000 0.985 209 N CA -0.568 52.331 53.050 -0.252 0.000 0.921 209 N CB 2.041 40.429 38.487 -0.166 0.000 1.149 209 N HN 0.701 nan 8.380 nan 0.000 0.492 210 V N 0.845 120.638 119.914 -0.201 0.000 2.495 210 V HA 0.864 4.987 4.120 0.005 0.000 0.298 210 V C -0.351 175.662 176.094 -0.135 0.000 1.031 210 V CA -0.836 61.353 62.300 -0.185 0.000 0.871 210 V CB 1.419 33.120 31.823 -0.204 0.000 0.988 210 V HN 0.807 nan 8.190 nan 0.000 0.432 211 A N 2.710 125.458 122.820 -0.120 0.000 2.371 211 A HA 0.713 5.036 4.320 0.005 0.000 0.311 211 A C -0.867 176.687 177.584 -0.051 0.000 1.068 211 A CA -0.511 51.480 52.037 -0.076 0.000 0.744 211 A CB 1.098 20.056 19.000 -0.069 0.000 1.239 211 A HN 0.998 nan 8.150 nan 0.000 0.435 212 H N 4.252 123.234 119.070 -0.147 0.000 2.786 212 H HA 0.292 4.851 4.556 0.005 0.000 0.284 212 H C -2.277 172.998 175.328 -0.088 0.000 1.104 212 H CA -1.958 53.998 56.048 -0.154 0.000 1.339 212 H CB 1.642 31.312 29.762 -0.153 0.000 1.427 212 H HN 0.368 nan 8.280 nan 0.000 0.497 213 P HA -0.179 nan 4.420 nan 0.000 0.216 213 P C 1.436 178.560 177.300 -0.293 0.000 1.153 213 P CA 1.981 64.956 63.100 -0.209 0.000 0.858 213 P CB 0.207 31.817 31.700 -0.151 0.000 0.789 214 A N -0.127 122.390 122.820 -0.504 0.000 1.948 214 A HA -0.208 4.115 4.320 0.005 0.000 0.220 214 A C 2.188 179.614 177.584 -0.264 0.000 1.177 214 A CA 2.526 54.329 52.037 -0.389 0.000 0.636 214 A CB -1.422 17.335 19.000 -0.405 0.000 0.815 214 A HN 0.381 nan 8.150 nan 0.000 0.449 215 S N -3.002 112.518 115.700 -0.300 0.000 2.539 215 S HA 0.299 4.773 4.470 0.005 0.000 0.221 215 S C 0.618 175.212 174.600 -0.011 0.000 0.987 215 S CA 0.816 59.002 58.200 -0.022 0.000 0.929 215 S CB -0.078 63.245 63.200 0.206 0.000 0.832 215 S HN 0.786 nan 8.310 nan 0.000 0.492 216 S N 0.978 116.642 115.700 -0.061 0.000 3.635 216 S HA -0.129 4.345 4.470 0.005 0.000 0.328 216 S C 0.137 174.732 174.600 -0.008 0.000 1.135 216 S CA 0.972 59.150 58.200 -0.037 0.000 0.942 216 S CB -2.306 60.877 63.200 -0.027 0.000 0.930 216 S HN 0.791 nan 8.310 nan 0.000 0.512 217 T N 2.136 116.704 114.554 0.022 0.000 2.882 217 T HA 0.557 4.911 4.350 0.005 0.000 0.287 217 T C 0.001 174.698 174.700 -0.006 0.000 0.992 217 T CA -0.288 61.827 62.100 0.025 0.000 1.076 217 T CB 1.373 70.278 68.868 0.061 0.000 0.961 217 T HN 0.321 nan 8.240 nan 0.000 0.490 218 Q N 1.472 121.256 119.800 -0.026 0.000 2.271 218 Q HA 0.631 4.975 4.340 0.005 0.000 0.268 218 Q C -1.602 174.364 176.000 -0.056 0.000 1.021 218 Q CA -0.717 55.058 55.803 -0.046 0.000 0.802 218 Q CB 2.583 31.297 28.738 -0.041 0.000 1.282 218 Q HN 0.404 nan 8.270 nan 0.000 0.431 219 V N 1.995 121.861 119.914 -0.080 0.000 2.760 219 V HA 0.448 4.571 4.120 0.005 0.000 0.309 219 V C -1.192 174.839 176.094 -0.105 0.000 1.077 219 V CA -0.835 61.412 62.300 -0.089 0.000 0.910 219 V CB 2.301 34.058 31.823 -0.111 0.000 1.008 219 V HN 0.718 nan 8.190 nan 0.000 0.424 220 D N 3.794 124.143 120.400 -0.085 0.000 2.481 220 D HA 0.467 5.111 4.640 0.005 0.000 0.246 220 D C -0.661 175.597 176.300 -0.070 0.000 1.109 220 D CA -0.517 53.430 54.000 -0.088 0.000 0.845 220 D CB 2.224 42.988 40.800 -0.059 0.000 1.160 220 D HN 0.259 nan 8.370 nan 0.000 0.534 221 K N 1.651 122.000 120.400 -0.086 0.000 2.345 221 K HA 0.298 4.621 4.320 0.005 0.000 0.255 221 K C -0.105 176.490 176.600 -0.008 0.000 0.934 221 K CA -0.679 55.582 56.287 -0.043 0.000 0.801 221 K CB 3.080 35.546 32.500 -0.056 0.000 1.137 221 K HN 0.279 nan 8.250 nan 0.000 0.424 222 K N 3.931 124.358 120.400 0.045 0.000 2.174 222 K HA 0.268 4.592 4.320 0.005 0.000 0.275 222 K C 0.132 176.826 176.600 0.156 0.000 1.015 222 K CA -0.540 55.809 56.287 0.103 0.000 0.933 222 K CB 0.641 33.204 32.500 0.106 0.000 1.025 222 K HN 0.338 nan 8.250 nan 0.000 0.463 227 P HA 0.311 nan 4.420 nan 0.000 0.268 227 P C -0.604 176.799 177.300 0.173 0.000 1.204 227 P CA 0.044 63.298 63.100 0.257 0.000 0.768 227 P CB 0.358 32.019 31.700 -0.065 0.000 0.842 228 K N 0.000 120.507 120.400 0.179 0.000 2.780 228 K HA 0.000 4.323 4.320 0.005 0.000 0.191 228 K CA 0.000 56.354 56.287 0.112 0.000 0.838 228 K CB 0.000 32.562 32.500 0.104 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543