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 1w0z_1_U DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTISLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTKE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.071 176.117 -0.076 0.000 1.063 16 I CA 0.000 61.252 61.300 -0.080 0.000 1.566 16 I CB 0.000 37.915 38.000 -0.141 0.000 1.214 17 I N 4.795 125.342 120.570 -0.039 0.000 2.416 17 I HA 0.531 4.698 4.170 -0.006 0.000 0.288 17 I C 1.273 177.358 176.117 -0.054 0.000 1.051 17 I CA 0.794 62.076 61.300 -0.029 0.000 1.375 17 I CB 0.348 38.353 38.000 0.009 0.000 1.407 17 I HN 0.883 nan 8.210 nan 0.000 0.516 18 G N 4.847 113.602 108.800 -0.076 0.000 2.562 18 G HA2 0.120 4.077 3.960 -0.006 0.000 0.250 18 G HA3 0.120 4.077 3.960 -0.006 0.000 0.250 18 G C 0.375 175.187 174.900 -0.146 0.000 1.269 18 G CA 0.107 45.153 45.100 -0.090 0.000 0.919 18 G HN 1.649 nan 8.290 nan 0.000 0.574 19 G N -0.753 107.973 108.800 -0.124 0.000 2.539 19 G HA2 0.374 4.331 3.960 -0.006 0.000 0.256 19 G HA3 0.374 4.331 3.960 -0.006 0.000 0.256 19 G C -0.014 174.769 174.900 -0.194 0.000 1.233 19 G CA 1.518 46.531 45.100 -0.147 0.000 0.936 19 G HN 2.608 nan 8.290 nan 0.000 0.571 20 E N -1.492 118.565 120.200 -0.239 0.000 2.412 20 E HA 0.633 4.979 4.350 -0.006 0.000 0.279 20 E C -1.151 175.265 176.600 -0.307 0.000 0.984 20 E CA -1.206 55.042 56.400 -0.253 0.000 0.788 20 E CB 1.051 30.692 29.700 -0.097 0.000 1.277 20 E HN 0.452 nan 8.360 nan 0.000 0.455 21 F N 0.801 120.710 119.950 -0.068 0.000 2.459 21 F HA 0.390 4.916 4.527 -0.002 0.000 0.346 21 F C 1.084 176.827 175.800 -0.095 0.000 1.128 21 F CA 0.553 58.501 58.000 -0.086 0.000 1.268 21 F CB 1.695 40.659 39.000 -0.060 0.000 1.161 21 F HN 0.479 nan 8.300 nan 0.000 0.583 22 T N 0.209 114.797 114.554 0.057 0.000 2.716 22 T HA 0.644 4.991 4.350 -0.006 0.000 0.286 22 T C -0.686 173.988 174.700 -0.043 0.000 1.052 22 T CA -0.473 61.611 62.100 -0.027 0.000 1.024 22 T CB 1.446 70.252 68.868 -0.103 0.000 1.349 22 T HN 0.736 nan 8.240 nan 0.000 0.525 23 T N -0.226 114.287 114.554 -0.069 0.000 2.924 23 T HA 0.518 4.865 4.350 -0.006 0.000 0.291 23 T C 1.055 175.693 174.700 -0.103 0.000 1.045 23 T CA -0.678 61.385 62.100 -0.062 0.000 1.015 23 T CB 1.221 70.069 68.868 -0.035 0.000 1.103 23 T HN 0.389 nan 8.240 nan 0.000 0.496 24 I N 0.977 121.505 120.570 -0.070 0.000 2.567 24 I HA -0.061 4.106 4.170 -0.006 0.000 0.257 24 I C 2.186 178.229 176.117 -0.124 0.000 1.184 24 I CA 1.407 62.657 61.300 -0.083 0.000 1.451 24 I CB -0.593 37.419 38.000 0.020 0.000 1.089 24 I HN 0.818 nan 8.210 nan 0.000 0.441 25 E N 0.108 120.256 120.200 -0.087 0.000 2.153 25 E HA -0.202 4.144 4.350 -0.006 0.000 0.194 25 E C 1.363 177.883 176.600 -0.133 0.000 0.988 25 E CA 1.152 57.502 56.400 -0.083 0.000 0.811 25 E CB -0.231 29.442 29.700 -0.044 0.000 0.746 25 E HN 0.563 nan 8.360 nan 0.000 0.466 26 N N 0.318 118.925 118.700 -0.156 0.000 2.422 26 N HA -0.024 4.712 4.740 -0.006 0.000 0.181 26 N C 0.154 175.457 175.510 -0.345 0.000 1.080 26 N CA 0.576 53.524 53.050 -0.171 0.000 0.893 26 N CB 0.604 39.028 38.487 -0.107 0.000 0.973 26 N HN 0.108 nan 8.380 nan 0.000 0.456 27 Q N 0.038 119.538 119.800 -0.500 0.000 2.805 27 Q HA 0.217 4.554 4.340 -0.006 0.000 0.360 27 Q C -2.007 173.427 176.000 -0.944 0.000 0.832 27 Q CA -1.148 54.102 55.803 -0.922 0.000 1.020 27 Q CB 1.534 29.968 28.738 -0.508 0.000 1.444 27 Q HN 0.195 nan 8.270 nan 0.000 0.391 28 P HA -0.144 nan 4.420 nan 0.000 0.223 28 P C 0.618 177.807 177.300 -0.184 0.000 1.144 28 P CA 1.150 64.027 63.100 -0.372 0.000 0.783 28 P CB -0.134 31.454 31.700 -0.187 0.000 0.771 29 W N -2.006 119.372 121.300 0.129 0.000 3.139 29 W HA 0.331 4.989 4.660 -0.004 0.000 0.260 29 W C 0.563 177.168 176.519 0.143 0.000 1.312 29 W CA -1.105 56.308 57.345 0.113 0.000 1.606 29 W CB -1.625 27.889 29.460 0.089 0.000 1.118 29 W HN -0.267 nan 8.180 nan 0.000 0.675 30 F N 2.927 122.827 119.950 -0.083 0.000 2.538 30 F HA 0.453 4.976 4.527 -0.007 0.000 0.371 30 F C 0.353 176.236 175.800 0.139 0.000 1.087 30 F CA -0.656 57.383 58.000 0.066 0.000 1.250 30 F CB 0.548 39.516 39.000 -0.052 0.000 1.110 30 F HN -0.021 nan 8.300 nan 0.000 0.570 31 A N 5.341 127.767 122.820 -0.657 0.000 2.331 31 A HA 0.796 5.113 4.320 -0.006 0.000 0.320 31 A C -1.013 176.263 177.584 -0.513 0.000 1.138 31 A CA -0.424 51.403 52.037 -0.349 0.000 0.790 31 A CB 0.787 19.701 19.000 -0.143 0.000 1.206 31 A HN 1.075 nan 8.150 nan 0.000 0.470 32 A N 3.028 125.878 122.820 0.050 0.000 2.249 32 A HA 0.673 4.990 4.320 -0.006 0.000 0.314 32 A C -0.409 177.336 177.584 0.269 0.000 1.290 32 A CA -0.303 51.939 52.037 0.341 0.000 0.893 32 A CB -0.125 19.299 19.000 0.706 0.000 1.165 32 A HN 0.729 nan 8.150 nan 0.000 0.530 33 I N 2.866 123.406 120.570 -0.049 0.000 2.339 33 I HA 0.405 4.572 4.170 -0.006 0.000 0.290 33 I C -0.894 175.129 176.117 -0.156 0.000 0.994 33 I CA -0.357 60.955 61.300 0.019 0.000 1.191 33 I CB 0.961 38.975 38.000 0.023 0.000 1.343 33 I HN 0.663 nan 8.210 nan 0.000 0.458 34 Y N 4.428 124.846 120.300 0.196 0.000 2.587 34 Y HA 0.649 5.196 4.550 -0.005 0.000 0.337 34 Y C 0.020 176.058 175.900 0.230 0.000 1.065 34 Y CA -0.986 57.230 58.100 0.194 0.000 1.126 34 Y CB 1.823 40.427 38.460 0.239 0.000 1.279 34 Y HN 0.434 nan 8.280 nan 0.000 0.489 35 R N 1.387 122.068 120.500 0.302 0.000 2.534 35 R HA 0.479 4.816 4.340 -0.006 0.000 0.301 35 R C -1.060 175.262 176.300 0.038 0.000 0.961 35 R CA -0.807 55.326 56.100 0.055 0.000 0.871 35 R CB 1.087 31.360 30.300 -0.045 0.000 1.170 35 R HN 0.757 nan 8.270 nan 0.000 0.446 36 R N 2.065 122.541 120.500 -0.039 0.000 2.438 36 R HA 0.100 4.436 4.340 -0.006 0.000 0.287 36 R C 0.048 176.327 176.300 -0.035 0.000 1.077 36 R CA 0.297 56.386 56.100 -0.018 0.000 1.034 36 R CB 0.968 31.248 30.300 -0.033 0.000 0.993 36 R HN 0.992 nan 8.270 nan 0.000 0.459 37 S N 0.415 116.123 115.700 0.014 0.000 3.309 37 S HA -0.192 4.275 4.470 -0.006 0.000 0.475 37 S C 0.045 174.669 174.600 0.039 0.000 1.207 37 S CA -0.257 57.958 58.200 0.024 0.000 0.905 37 S CB -0.155 63.062 63.200 0.029 0.000 0.735 37 S HN 0.348 nan 8.310 nan 0.000 0.396 38 V N 3.112 123.061 119.914 0.058 0.000 2.540 38 V HA 0.774 4.891 4.120 -0.006 0.000 0.302 38 V C 0.517 176.724 176.094 0.187 0.000 1.035 38 V CA -0.070 62.293 62.300 0.105 0.000 0.873 38 V CB 1.722 33.584 31.823 0.065 0.000 0.992 38 V HN 1.333 nan 8.190 nan 0.000 0.428 39 T N 1.232 115.931 114.554 0.243 0.000 2.908 39 T HA 0.629 4.976 4.350 -0.006 0.000 0.290 39 T C -0.798 174.122 174.700 0.367 0.000 1.034 39 T CA -0.652 61.616 62.100 0.281 0.000 1.010 39 T CB 1.576 70.545 68.868 0.167 0.000 1.068 39 T HN 0.422 nan 8.240 nan 0.000 0.481 40 Y N 1.950 122.352 120.300 0.170 0.000 2.411 40 Y HA 0.426 4.973 4.550 -0.005 0.000 0.333 40 Y C 0.608 176.535 175.900 0.044 0.000 1.186 40 Y CA -0.014 58.030 58.100 -0.094 0.000 1.381 40 Y CB 0.653 39.054 38.460 -0.098 0.000 1.273 40 Y HN 0.528 nan 8.280 nan 0.000 0.546 41 V N 2.783 122.326 119.914 -0.618 0.000 2.870 41 V HA 0.136 4.253 4.120 -0.006 0.000 0.232 41 V C 0.032 175.788 176.094 -0.563 0.000 1.161 41 V CA 0.442 62.519 62.300 -0.371 0.000 1.204 41 V CB 0.485 32.206 31.823 -0.171 0.000 1.003 41 V HN 0.824 nan 8.190 nan 0.000 0.499 42 c N -1.374 116.717 118.600 -0.849 0.000 3.320 42 c HA 0.710 5.277 4.570 -0.006 0.000 0.335 42 c C 0.557 174.426 174.090 -0.370 0.000 1.430 42 c CA -0.607 55.409 56.329 -0.522 0.000 1.271 42 c CB 0.942 43.187 42.510 -0.441 0.000 1.609 42 c HN 0.574 nan 8.230 nan 0.000 0.457 43 G N -0.387 108.400 108.800 -0.022 0.000 2.535 43 G HA2 0.755 4.712 3.960 -0.006 0.000 0.303 43 G HA3 0.755 4.712 3.960 -0.006 0.000 0.303 43 G C -0.206 174.617 174.900 -0.130 0.000 1.237 43 G CA 0.298 45.411 45.100 0.022 0.000 0.986 43 G HN 1.480 nan 8.290 nan 0.000 0.494 44 G N -1.990 106.643 108.800 -0.278 0.000 2.495 44 G HA2 0.541 4.498 3.960 -0.006 0.000 0.294 44 G HA3 0.541 4.498 3.960 -0.006 0.000 0.294 44 G C -1.396 173.442 174.900 -0.103 0.000 1.397 44 G CA -0.269 44.759 45.100 -0.121 0.000 0.790 44 G HN 0.932 nan 8.290 nan 0.000 0.486 45 S N -0.858 114.858 115.700 0.028 0.000 2.547 45 S HA 0.516 4.983 4.470 -0.006 0.000 0.281 45 S C -1.095 173.573 174.600 0.113 0.000 1.118 45 S CA -0.514 57.766 58.200 0.132 0.000 0.947 45 S CB 1.823 65.122 63.200 0.165 0.000 1.053 45 S HN 0.782 nan 8.310 nan 0.000 0.482 46 L N 4.661 125.978 121.223 0.156 0.000 2.325 46 L HA 0.445 4.781 4.340 -0.006 0.000 0.284 46 L C 0.633 177.578 176.870 0.124 0.000 1.089 46 L CA 0.135 55.044 54.840 0.115 0.000 0.836 46 L CB -0.077 42.048 42.059 0.110 0.000 1.184 46 L HN 0.815 nan 8.230 nan 0.000 0.444 47 I N 1.067 121.700 120.570 0.106 0.000 3.941 47 I HA 0.338 4.505 4.170 -0.006 0.000 0.321 47 I C 0.415 176.584 176.117 0.086 0.000 1.284 47 I CA 0.215 61.563 61.300 0.081 0.000 1.226 47 I CB -0.008 38.027 38.000 0.059 0.000 1.045 47 I HN 0.600 nan 8.210 nan 0.000 0.420 48 S N -0.680 115.092 115.700 0.120 0.000 2.587 48 S HA 0.490 4.957 4.470 -0.006 0.000 0.269 48 S C -2.531 172.124 174.600 0.091 0.000 1.154 48 S CA -0.860 57.414 58.200 0.124 0.000 0.824 48 S CB 1.447 64.760 63.200 0.188 0.000 1.118 48 S HN -0.233 nan 8.310 nan 0.000 0.462 49 P HA 0.000 nan 4.420 nan 0.000 0.217 49 P C 0.762 178.002 177.300 -0.099 0.000 1.148 49 P CA 1.321 64.417 63.100 -0.007 0.000 0.828 49 P CB -0.114 31.595 31.700 0.016 0.000 0.783 50 c N -4.981 113.571 118.600 -0.081 0.000 3.038 50 c HA 0.249 4.816 4.570 -0.006 0.000 0.279 50 c C 0.311 174.099 174.090 -0.503 0.000 1.276 50 c CA -0.619 55.525 56.329 -0.308 0.000 1.697 50 c CB -1.484 40.816 42.510 -0.350 0.000 2.032 50 c HN 0.198 nan 8.230 nan 0.000 0.636 51 W N -0.074 121.161 121.300 -0.108 0.000 2.739 51 W HA 0.634 5.291 4.660 -0.005 0.000 0.331 51 W C -0.789 175.679 176.519 -0.086 0.000 1.049 51 W CA -0.530 56.758 57.345 -0.094 0.000 1.234 51 W CB 1.052 30.473 29.460 -0.064 0.000 1.404 51 W HN -0.348 nan 8.180 nan 0.000 0.477 52 V N 5.097 125.107 119.914 0.160 0.000 2.555 52 V HA 0.481 4.597 4.120 -0.006 0.000 0.302 52 V C -0.497 175.670 176.094 0.121 0.000 1.038 52 V CA -1.184 61.164 62.300 0.081 0.000 0.887 52 V CB 1.902 33.715 31.823 -0.015 0.000 0.991 52 V HN 0.521 nan 8.190 nan 0.000 0.434 53 I N 3.245 123.874 120.570 0.099 0.000 2.441 53 I HA 0.718 4.885 4.170 -0.006 0.000 0.295 53 I C 0.088 176.249 176.117 0.073 0.000 0.994 53 I CA 0.521 61.882 61.300 0.102 0.000 1.144 53 I CB 1.864 39.923 38.000 0.099 0.000 1.314 53 I HN 0.778 nan 8.210 nan 0.000 0.445 54 S N 4.645 120.394 115.700 0.081 0.000 3.121 54 S HA 0.847 5.314 4.470 -0.006 0.000 0.324 54 S C -1.302 173.310 174.600 0.020 0.000 1.192 54 S CA -0.208 58.031 58.200 0.064 0.000 0.937 54 S CB 1.330 64.623 63.200 0.155 0.000 1.336 54 S HN 0.778 nan 8.310 nan 0.000 0.664 55 A N 0.711 123.494 122.820 -0.061 0.000 2.330 55 A HA 0.615 4.932 4.320 -0.006 0.000 0.327 55 A C 0.790 178.259 177.584 -0.191 0.000 1.155 55 A CA -0.221 51.712 52.037 -0.174 0.000 0.803 55 A CB 0.796 19.599 19.000 -0.329 0.000 1.208 55 A HN 0.715 nan 8.150 nan 0.000 0.477 56 T N 0.921 115.376 114.554 -0.165 0.000 2.788 56 T HA -0.147 4.199 4.350 -0.006 0.000 0.268 56 T C 1.700 176.151 174.700 -0.415 0.000 1.044 56 T CA 1.995 63.976 62.100 -0.198 0.000 1.139 56 T CB -0.501 68.201 68.868 -0.276 0.000 0.867 56 T HN 0.887 nan 8.240 nan 0.000 0.454 57 H N -0.467 118.296 119.070 -0.511 0.000 2.518 57 H HA -0.031 4.521 4.556 -0.006 0.000 0.289 57 H C 1.872 176.999 175.328 -0.336 0.000 1.051 57 H CA 1.023 56.818 56.048 -0.423 0.000 1.280 57 H CB -0.864 28.817 29.762 -0.135 0.000 1.380 57 H HN 0.380 nan 8.280 nan 0.000 0.566 58 c N 0.505 118.641 118.600 -0.772 0.000 2.446 58 c HA 0.108 4.675 4.570 -0.006 0.000 0.279 58 c C 0.788 174.340 174.090 -0.896 0.000 1.366 58 c CA 0.038 55.794 56.329 -0.954 0.000 1.763 58 c CB -0.996 40.599 42.510 -1.525 0.000 1.929 58 c HN 0.350 nan 8.230 nan 0.000 0.509 59 F N 0.345 120.185 119.950 -0.184 0.000 2.613 59 F HA 0.579 5.102 4.527 -0.006 0.000 0.342 59 F C -1.933 173.848 175.800 -0.032 0.000 1.066 59 F CA -1.784 56.149 58.000 -0.111 0.000 1.002 59 F CB -0.219 38.624 39.000 -0.261 0.000 1.319 59 F HN -0.203 nan 8.300 nan 0.000 0.495 60 P HA 0.263 nan 4.420 nan 0.000 0.434 60 P C -0.877 176.529 177.300 0.177 0.000 1.353 60 P CA -0.324 62.892 63.100 0.193 0.000 1.764 60 P CB 1.002 32.776 31.700 0.122 0.000 1.848 61 K N 0.578 121.109 120.400 0.219 0.000 2.419 61 K HA 0.250 4.566 4.320 -0.006 0.000 0.246 61 K C 0.728 177.450 176.600 0.203 0.000 1.037 61 K CA -0.415 55.956 56.287 0.141 0.000 0.982 61 K CB 0.604 33.141 32.500 0.063 0.000 1.283 61 K HN -0.294 nan 8.250 nan 0.000 0.500 62 E N 0.054 120.290 120.200 0.060 0.000 3.428 62 E HA -0.306 4.040 4.350 -0.006 0.000 0.253 62 E C 0.283 176.868 176.600 -0.024 0.000 0.732 62 E CA 1.884 58.294 56.400 0.017 0.000 0.830 62 E CB -0.659 29.041 29.700 0.002 0.000 1.437 62 E HN 0.590 nan 8.360 nan 0.000 0.448 63 D N -1.014 119.323 120.400 -0.105 0.000 2.339 63 D HA 0.040 4.677 4.640 -0.006 0.000 0.217 63 D C 0.171 176.230 176.300 -0.401 0.000 1.050 63 D CA 0.308 54.148 54.000 -0.266 0.000 0.856 63 D CB 0.019 40.598 40.800 -0.368 0.000 0.922 63 D HN 0.269 nan 8.370 nan 0.000 0.518 64 Y N -0.018 120.317 120.300 0.060 0.000 2.420 64 Y HA 0.510 5.057 4.550 -0.006 0.000 0.334 64 Y C 0.457 176.404 175.900 0.078 0.000 1.094 64 Y CA -0.825 57.329 58.100 0.090 0.000 1.126 64 Y CB 1.868 40.373 38.460 0.076 0.000 1.217 64 Y HN -0.334 nan 8.280 nan 0.000 0.462 65 I N 2.619 123.370 120.570 0.302 0.000 2.533 65 I HA 0.442 4.609 4.170 -0.006 0.000 0.290 65 I C -1.317 174.969 176.117 0.282 0.000 1.056 65 I CA -1.029 60.391 61.300 0.199 0.000 1.057 65 I CB 2.020 40.111 38.000 0.152 0.000 1.240 65 I HN 0.211 nan 8.210 nan 0.000 0.423 66 V N 6.217 126.237 119.914 0.177 0.000 2.448 66 V HA 0.392 4.509 4.120 -0.006 0.000 0.295 66 V C -1.057 175.170 176.094 0.222 0.000 1.025 66 V CA -0.618 61.822 62.300 0.233 0.000 0.859 66 V CB 1.536 33.441 31.823 0.135 0.000 0.988 66 V HN 0.426 nan 8.190 nan 0.000 0.431 67 Y N 4.802 125.301 120.300 0.331 0.000 2.360 67 Y HA 0.695 5.242 4.550 -0.005 0.000 0.337 67 Y C 0.015 176.091 175.900 0.293 0.000 1.039 67 Y CA -0.500 57.791 58.100 0.317 0.000 1.109 67 Y CB 1.794 40.445 38.460 0.319 0.000 1.201 67 Y HN 0.430 nan 8.280 nan 0.000 0.458 68 L N 1.549 123.048 121.223 0.459 0.000 2.354 68 L HA 0.608 4.944 4.340 -0.006 0.000 0.269 68 L C 0.672 177.729 176.870 0.311 0.000 1.005 68 L CA -0.831 54.210 54.840 0.335 0.000 0.819 68 L CB 2.089 44.327 42.059 0.299 0.000 1.311 68 L HN 0.888 nan 8.230 nan 0.000 0.423 69 G N 1.479 110.422 108.800 0.238 0.000 2.176 69 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.252 69 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.252 69 G C 0.061 175.079 174.900 0.197 0.000 1.024 69 G CA 0.259 45.469 45.100 0.183 0.000 0.755 69 G HN 0.617 nan 8.290 nan 0.000 0.507 70 R N -0.185 120.475 120.500 0.266 0.000 2.338 70 R HA 0.627 4.964 4.340 -0.006 0.000 0.317 70 R C 1.084 177.566 176.300 0.304 0.000 0.968 70 R CA -0.030 56.225 56.100 0.257 0.000 0.849 70 R CB 0.846 31.312 30.300 0.277 0.000 1.128 70 R HN 0.058 nan 8.270 nan 0.000 0.448 71 S N 3.077 118.908 115.700 0.219 0.000 2.502 71 S HA 0.225 4.692 4.470 -0.006 0.000 0.215 71 S C 0.172 174.973 174.600 0.335 0.000 1.009 71 S CA 0.037 58.361 58.200 0.205 0.000 0.908 71 S CB 0.312 63.563 63.200 0.085 0.000 0.801 71 S HN 0.546 nan 8.310 nan 0.000 0.505 72 R N 0.347 121.005 120.500 0.262 0.000 2.740 72 R HA 0.438 4.774 4.340 -0.006 0.000 0.282 72 R C 0.470 176.703 176.300 -0.111 0.000 0.969 72 R CA -0.556 55.638 56.100 0.157 0.000 0.918 72 R CB 1.286 31.611 30.300 0.041 0.000 1.175 72 R HN 0.060 nan 8.270 nan 0.000 0.464 73 L N 1.249 122.258 121.223 -0.357 0.000 1.994 73 L HA -0.126 4.211 4.340 -0.006 0.000 0.208 73 L C 0.684 177.445 176.870 -0.183 0.000 1.071 73 L CA 1.553 56.056 54.840 -0.562 0.000 0.745 73 L CB 0.058 41.804 42.059 -0.522 0.000 0.892 73 L HN 0.616 nan 8.230 nan 0.000 0.431 74 N N -0.485 118.140 118.700 -0.126 0.000 2.234 74 N HA 0.085 4.822 4.740 -0.006 0.000 0.227 74 N C -0.562 174.885 175.510 -0.106 0.000 1.151 74 N CA 0.221 53.215 53.050 -0.094 0.000 0.865 74 N CB 0.875 39.333 38.487 -0.050 0.000 1.066 74 N HN 0.231 nan 8.380 nan 0.000 0.515 75 S N -0.484 115.147 115.700 -0.114 0.000 2.564 75 S HA 0.450 4.916 4.470 -0.006 0.000 0.274 75 S C -0.591 173.948 174.600 -0.103 0.000 1.124 75 S CA -0.987 57.157 58.200 -0.092 0.000 0.869 75 S CB 1.890 65.056 63.200 -0.056 0.000 1.105 75 S HN -0.087 nan 8.310 nan 0.000 0.472 76 N N 1.399 120.051 118.700 -0.080 0.000 2.508 76 N HA 0.362 5.098 4.740 -0.006 0.000 0.264 76 N C -0.617 174.882 175.510 -0.017 0.000 1.216 76 N CA 0.242 53.258 53.050 -0.056 0.000 0.943 76 N CB 0.807 39.279 38.487 -0.025 0.000 1.113 76 N HN 0.708 nan 8.380 nan 0.000 0.447 77 T N 0.831 115.392 114.554 0.011 0.000 2.841 77 T HA 0.182 4.529 4.350 -0.006 0.000 0.283 77 T C -0.134 174.592 174.700 0.042 0.000 1.000 77 T CA -0.842 61.278 62.100 0.033 0.000 0.977 77 T CB 1.274 70.178 68.868 0.059 0.000 0.979 77 T HN 0.391 nan 8.240 nan 0.000 0.446 78 Q N 1.410 121.230 119.800 0.032 0.000 2.263 78 Q HA 0.402 4.739 4.340 -0.006 0.000 0.289 78 Q C 1.022 177.048 176.000 0.043 0.000 1.061 78 Q CA 0.328 56.150 55.803 0.031 0.000 0.927 78 Q CB -0.058 28.692 28.738 0.021 0.000 1.154 78 Q HN 1.013 nan 8.270 nan 0.000 0.378 79 G N 1.856 110.684 108.800 0.047 0.000 2.175 79 G HA2 -0.320 3.637 3.960 -0.006 0.000 0.244 79 G HA3 -0.320 3.637 3.960 -0.006 0.000 0.244 79 G C -0.061 174.889 174.900 0.083 0.000 0.982 79 G CA 0.150 45.283 45.100 0.056 0.000 0.641 79 G HN 0.936 nan 8.290 nan 0.000 0.527 80 E N 0.509 120.771 120.200 0.103 0.000 2.404 80 E HA 0.578 4.925 4.350 -0.006 0.000 0.261 80 E C 0.073 176.754 176.600 0.136 0.000 1.074 80 E CA -0.236 56.263 56.400 0.165 0.000 0.917 80 E CB 0.561 30.388 29.700 0.211 0.000 0.965 80 E HN 0.134 nan 8.360 nan 0.000 0.433 81 M N 1.978 121.674 119.600 0.161 0.000 2.327 81 M HA 0.307 4.784 4.480 -0.006 0.000 0.298 81 M C -0.700 175.470 176.300 -0.217 0.000 1.065 81 M CA -0.707 54.560 55.300 -0.055 0.000 0.916 81 M CB 1.775 34.358 32.600 -0.028 0.000 1.630 81 M HN 0.626 nan 8.290 nan 0.000 0.442 82 K N 2.215 122.286 120.400 -0.549 0.000 2.156 82 K HA 0.758 5.075 4.320 -0.006 0.000 0.271 82 K C -1.765 174.342 176.600 -0.822 0.000 0.995 82 K CA -0.112 55.733 56.287 -0.737 0.000 0.890 82 K CB 1.078 33.183 32.500 -0.657 0.000 1.073 82 K HN 0.480 nan 8.250 nan 0.000 0.454 83 F N 1.343 121.131 119.950 -0.270 0.000 2.599 83 F HA 0.340 4.864 4.527 -0.004 0.000 0.311 83 F C 0.216 175.939 175.800 -0.128 0.000 1.076 83 F CA -0.970 56.936 58.000 -0.157 0.000 0.937 83 F CB 1.805 40.736 39.000 -0.115 0.000 1.282 83 F HN 0.389 nan 8.300 nan 0.000 0.460 84 E N 0.689 120.945 120.200 0.095 0.000 2.254 84 E HA 0.503 4.850 4.350 -0.006 0.000 0.261 84 E C -1.060 175.559 176.600 0.031 0.000 1.051 84 E CA -0.761 55.663 56.400 0.039 0.000 0.902 84 E CB 2.332 32.034 29.700 0.004 0.000 1.168 84 E HN 0.227 nan 8.360 nan 0.000 0.423 85 V N 1.765 121.685 119.914 0.011 0.000 2.333 85 V HA 0.049 4.165 4.120 -0.006 0.000 0.274 85 V C 1.361 177.416 176.094 -0.065 0.000 1.028 85 V CA -0.067 62.206 62.300 -0.045 0.000 0.851 85 V CB 1.093 32.897 31.823 -0.031 0.000 1.000 85 V HN 0.725 nan 8.190 nan 0.000 0.456 86 E N 4.529 124.657 120.200 -0.121 0.000 2.112 86 E HA -0.009 4.337 4.350 -0.006 0.000 0.190 86 E C 0.725 177.259 176.600 -0.111 0.000 0.979 86 E CA 0.562 56.891 56.400 -0.118 0.000 0.814 86 E CB 0.321 29.923 29.700 -0.164 0.000 0.762 86 E HN 0.787 nan 8.360 nan 0.000 0.460 87 N N -0.334 118.276 118.700 -0.149 0.000 2.406 87 N HA 0.205 4.942 4.740 -0.006 0.000 0.283 87 N C -2.147 173.304 175.510 -0.098 0.000 1.074 87 N CA -0.571 52.424 53.050 -0.092 0.000 0.916 87 N CB 1.313 39.764 38.487 -0.060 0.000 1.639 87 N HN -0.034 nan 8.380 nan 0.000 0.485 88 L N 5.699 126.875 121.223 -0.079 0.000 2.295 88 L HA 0.588 4.924 4.340 -0.006 0.000 0.281 88 L C -1.310 175.523 176.870 -0.062 0.000 1.018 88 L CA -0.405 54.346 54.840 -0.148 0.000 0.841 88 L CB 0.758 42.691 42.059 -0.211 0.000 1.218 88 L HN 0.486 nan 8.230 nan 0.000 0.424 89 I N 6.410 126.967 120.570 -0.021 0.000 2.328 89 I HA 0.325 4.492 4.170 -0.006 0.000 0.287 89 I C -0.494 175.677 176.117 0.090 0.000 1.012 89 I CA -0.390 60.927 61.300 0.028 0.000 1.195 89 I CB 0.968 38.958 38.000 -0.016 0.000 1.350 89 I HN 0.448 nan 8.210 nan 0.000 0.464 90 L N 5.206 126.491 121.223 0.105 0.000 2.344 90 L HA 0.415 4.752 4.340 -0.006 0.000 0.272 90 L C 0.017 177.023 176.870 0.227 0.000 1.035 90 L CA -0.913 54.012 54.840 0.142 0.000 0.807 90 L CB 1.284 43.396 42.059 0.089 0.000 1.237 90 L HN 0.515 nan 8.230 nan 0.000 0.442 91 H N 1.587 120.701 119.070 0.073 0.000 2.899 91 H HA 0.001 4.554 4.556 -0.006 0.000 0.303 91 H C 0.857 176.256 175.328 0.119 0.000 1.042 91 H CA 0.286 56.335 56.048 0.001 0.000 1.479 91 H CB 0.942 30.478 29.762 -0.378 0.000 1.493 91 H HN 0.482 nan 8.280 nan 0.000 0.534 92 K N 2.880 123.394 120.400 0.190 0.000 2.209 92 K HA -0.125 4.192 4.320 -0.006 0.000 0.204 92 K C 0.062 176.830 176.600 0.280 0.000 1.048 92 K CA 1.424 57.844 56.287 0.222 0.000 0.940 92 K CB 0.309 32.910 32.500 0.168 0.000 0.729 92 K HN 0.694 nan 8.250 nan 0.000 0.451 93 D N -0.110 120.560 120.400 0.451 0.000 2.395 93 D HA -0.044 4.593 4.640 -0.006 0.000 0.226 93 D C -0.483 175.922 176.300 0.174 0.000 1.146 93 D CA -0.138 54.030 54.000 0.280 0.000 0.830 93 D CB -0.191 40.764 40.800 0.258 0.000 0.958 93 D HN 0.199 nan 8.370 nan 0.000 0.501 94 Y N 2.616 122.985 120.300 0.114 0.000 2.497 94 Y HA 0.218 4.765 4.550 -0.005 0.000 0.334 94 Y C 0.280 176.214 175.900 0.057 0.000 1.199 94 Y CA -0.313 57.820 58.100 0.055 0.000 1.425 94 Y CB 0.537 39.040 38.460 0.071 0.000 1.291 94 Y HN -0.085 nan 8.280 nan 0.000 0.562 95 S N 3.913 119.076 115.700 -0.895 0.000 2.547 95 S HA 0.897 5.364 4.470 -0.006 0.000 0.270 95 S C -1.420 172.709 174.600 -0.785 0.000 1.150 95 S CA -0.572 57.227 58.200 -0.668 0.000 0.850 95 S CB 1.061 64.099 63.200 -0.269 0.000 1.118 95 S HN 1.238 nan 8.310 nan 0.000 0.461 96 A N 1.603 124.071 122.820 -0.586 0.000 2.423 96 A HA 0.802 5.119 4.320 -0.006 0.000 0.304 96 A C 0.973 178.292 177.584 -0.442 0.000 1.104 96 A CA -1.175 50.454 52.037 -0.681 0.000 0.757 96 A CB 0.509 19.077 19.000 -0.720 0.000 1.313 96 A HN 1.052 nan 8.150 nan 0.000 0.423 97 L N 0.631 121.616 121.223 -0.396 0.000 2.082 97 L HA -0.290 4.047 4.340 -0.006 0.000 0.223 97 L C 1.876 177.998 176.870 -1.246 0.000 1.086 97 L CA 1.840 56.342 54.840 -0.563 0.000 0.793 97 L CB -0.722 41.103 42.059 -0.390 0.000 0.896 97 L HN 0.825 nan 8.230 nan 0.000 0.441 98 A N -0.489 121.497 122.820 -1.390 0.000 2.477 98 A HA 0.142 4.459 4.320 -0.006 0.000 0.246 98 A C -0.228 176.519 177.584 -1.395 0.000 1.078 98 A CA 0.059 51.025 52.037 -1.785 0.000 0.770 98 A CB -0.129 18.247 19.000 -1.039 0.000 1.011 98 A HN 0.296 nan 8.150 nan 0.000 0.494 99 H N 2.452 120.748 119.070 -1.289 0.000 2.638 99 H HA 0.249 4.801 4.556 -0.005 0.000 0.317 99 H C -0.642 174.408 175.328 -0.463 0.000 1.006 99 H CA -0.415 55.248 56.048 -0.642 0.000 1.222 99 H CB 0.736 30.356 29.762 -0.237 0.000 1.419 99 H HN 0.752 nan 8.280 nan 0.000 0.489 100 H N 2.855 121.795 119.070 -0.216 0.000 2.487 100 H HA 0.042 4.595 4.556 -0.005 0.000 0.333 100 H C 0.622 175.906 175.328 -0.074 0.000 1.114 100 H CA -0.459 55.526 56.048 -0.104 0.000 1.310 100 H CB 1.068 30.735 29.762 -0.157 0.000 1.462 100 H HN 0.693 nan 8.280 nan 0.000 0.516 101 N N 1.647 120.387 118.700 0.067 0.000 2.727 101 N HA -0.204 4.533 4.740 -0.006 0.000 0.249 101 N C -0.525 174.879 175.510 -0.177 0.000 1.048 101 N CA 0.646 53.565 53.050 -0.219 0.000 0.714 101 N CB -0.912 37.266 38.487 -0.516 0.000 0.959 101 N HN 0.634 nan 8.380 nan 0.000 0.544 102 D N 1.181 121.574 120.400 -0.012 0.000 2.551 102 D HA 0.398 5.034 4.640 -0.006 0.000 0.223 102 D C 0.085 176.281 176.300 -0.172 0.000 1.144 102 D CA 0.119 54.178 54.000 0.097 0.000 1.025 102 D CB -0.214 40.745 40.800 0.266 0.000 1.085 102 D HN 0.470 nan 8.370 nan 0.000 0.506 103 I N 0.884 121.279 120.570 -0.292 0.000 2.775 103 I HA 0.641 4.807 4.170 -0.006 0.000 0.295 103 I C -1.857 174.147 176.117 -0.187 0.000 1.287 103 I CA -0.560 60.534 61.300 -0.343 0.000 1.029 103 I CB 1.719 39.282 38.000 -0.728 0.000 1.282 103 I HN 0.248 nan 8.210 nan 0.000 0.426 104 A N 7.113 129.945 122.820 0.020 0.000 2.587 104 A HA 0.858 5.175 4.320 -0.006 0.000 0.293 104 A C -2.128 175.584 177.584 0.213 0.000 1.087 104 A CA -0.566 51.578 52.037 0.177 0.000 0.692 104 A CB 1.886 20.967 19.000 0.135 0.000 1.291 104 A HN 0.626 nan 8.150 nan 0.000 0.407 105 L N 0.715 122.061 121.223 0.205 0.000 2.365 105 L HA 0.643 4.979 4.340 -0.006 0.000 0.273 105 L C -1.502 175.445 176.870 0.128 0.000 1.000 105 L CA -0.692 54.264 54.840 0.193 0.000 0.819 105 L CB 1.932 44.077 42.059 0.144 0.000 1.284 105 L HN 0.582 nan 8.230 nan 0.000 0.418 106 L N 3.519 124.811 121.223 0.115 0.000 2.372 106 L HA 0.438 4.775 4.340 -0.006 0.000 0.274 106 L C -0.253 176.508 176.870 -0.183 0.000 0.988 106 L CA -0.232 54.554 54.840 -0.090 0.000 0.833 106 L CB 1.657 43.589 42.059 -0.212 0.000 1.236 106 L HN 0.390 nan 8.230 nan 0.000 0.410 107 K N 4.775 124.896 120.400 -0.465 0.000 2.276 107 K HA 0.612 4.929 4.320 -0.006 0.000 0.285 107 K C -0.505 175.786 176.600 -0.515 0.000 1.062 107 K CA -0.438 55.275 56.287 -0.957 0.000 0.918 107 K CB 0.705 32.467 32.500 -1.231 0.000 1.055 107 K HN 0.684 nan 8.250 nan 0.000 0.477 108 I N 1.545 121.829 120.570 -0.476 0.000 2.707 108 I HA 0.643 4.810 4.170 -0.006 0.000 0.309 108 I C -0.584 175.419 176.117 -0.191 0.000 1.001 108 I CA -1.026 60.099 61.300 -0.291 0.000 1.129 108 I CB 1.730 39.494 38.000 -0.393 0.000 1.308 108 I HN 0.709 nan 8.210 nan 0.000 0.466 109 R N 2.147 122.668 120.500 0.036 0.000 2.733 109 R HA 0.537 4.874 4.340 -0.006 0.000 0.272 109 R C -1.028 175.411 176.300 0.231 0.000 1.029 109 R CA -1.115 55.062 56.100 0.128 0.000 0.888 109 R CB 0.814 31.111 30.300 -0.005 0.000 1.251 109 R HN 0.684 nan 8.270 nan 0.000 0.464 110 R N -0.041 120.480 120.500 0.034 0.000 2.241 110 R HA -0.230 4.107 4.340 -0.006 0.000 0.315 110 R C -0.178 176.202 176.300 0.134 0.000 0.981 110 R CA 1.216 57.352 56.100 0.060 0.000 1.025 110 R CB -0.477 29.856 30.300 0.056 0.000 0.771 110 R HN 0.619 nan 8.270 nan 0.000 0.428 111 c N 0.121 118.776 118.600 0.092 0.000 2.551 111 c HA 0.574 5.140 4.570 -0.006 0.000 0.377 111 c C 1.003 175.188 174.090 0.159 0.000 1.622 111 c CA -0.388 55.972 56.329 0.051 0.000 1.980 111 c CB 0.806 43.285 42.510 -0.052 0.000 1.946 111 c HN 0.844 nan 8.230 nan 0.000 0.525 112 A N 0.868 123.676 122.820 -0.021 0.000 2.462 112 A HA 0.406 4.723 4.320 -0.006 0.000 0.243 112 A C -0.297 177.357 177.584 0.116 0.000 1.076 112 A CA 0.216 52.315 52.037 0.105 0.000 0.773 112 A CB 0.134 19.078 19.000 -0.094 0.000 1.010 112 A HN 0.773 nan 8.150 nan 0.000 0.493 113 Q N 1.719 121.613 119.800 0.157 0.000 2.347 113 Q HA 0.387 4.723 4.340 -0.006 0.000 0.262 113 Q C -2.471 173.587 176.000 0.096 0.000 0.980 113 Q CA -1.824 54.041 55.803 0.103 0.000 0.867 113 Q CB 0.956 29.749 28.738 0.091 0.000 1.242 113 Q HN 0.471 nan 8.270 nan 0.000 0.453 114 P HA 0.048 nan 4.420 nan 0.000 0.266 114 P C -0.419 176.923 177.300 0.069 0.000 1.195 114 P CA 0.352 63.497 63.100 0.076 0.000 0.768 114 P CB 0.771 32.511 31.700 0.068 0.000 0.838 115 S N 1.060 116.801 115.700 0.069 0.000 2.800 115 S HA 0.379 4.845 4.470 -0.006 0.000 0.293 115 S C 0.791 175.422 174.600 0.051 0.000 1.209 115 S CA -0.932 57.303 58.200 0.058 0.000 0.884 115 S CB 1.226 64.462 63.200 0.060 0.000 1.244 115 S HN 0.337 nan 8.310 nan 0.000 0.540 116 R N 0.182 120.706 120.500 0.041 0.000 2.189 116 R HA -0.008 4.329 4.340 -0.006 0.000 0.223 116 R C 1.511 177.823 176.300 0.019 0.000 1.092 116 R CA 1.919 58.037 56.100 0.030 0.000 0.989 116 R CB -0.569 29.745 30.300 0.023 0.000 0.876 116 R HN 0.861 nan 8.270 nan 0.000 0.457 117 T N -2.931 111.641 114.554 0.030 0.000 3.044 117 T HA 0.336 4.682 4.350 -0.006 0.000 0.260 117 T C 0.593 175.317 174.700 0.040 0.000 1.019 117 T CA -0.316 61.797 62.100 0.022 0.000 0.921 117 T CB 0.265 69.157 68.868 0.040 0.000 1.053 117 T HN 0.001 nan 8.240 nan 0.000 0.533 118 I N 1.539 122.146 120.570 0.062 0.000 2.497 118 I HA 0.461 4.627 4.170 -0.006 0.000 0.284 118 I C -1.008 175.167 176.117 0.097 0.000 1.060 118 I CA -0.636 60.717 61.300 0.089 0.000 1.071 118 I CB 1.927 39.999 38.000 0.119 0.000 1.216 118 I HN 0.104 nan 8.210 nan 0.000 0.442 119 Q N 3.074 122.949 119.800 0.125 0.000 2.462 119 Q HA 0.472 4.809 4.340 -0.006 0.000 0.285 119 Q C -0.609 175.537 176.000 0.243 0.000 1.035 119 Q CA -0.978 54.928 55.803 0.171 0.000 0.799 119 Q CB 3.104 31.959 28.738 0.195 0.000 1.452 119 Q HN 0.689 nan 8.270 nan 0.000 0.404 120 T N -1.487 113.187 114.554 0.201 0.000 2.899 120 T HA 0.643 4.990 4.350 -0.006 0.000 0.284 120 T C -0.303 174.512 174.700 0.191 0.000 1.004 120 T CA -0.577 61.634 62.100 0.185 0.000 1.043 120 T CB 0.794 69.726 68.868 0.107 0.000 1.013 120 T HN 0.419 nan 8.240 nan 0.000 0.518 121 I N 1.038 121.662 120.570 0.090 0.000 2.493 121 I HA 0.473 4.640 4.170 -0.006 0.000 0.298 121 I C -0.029 176.019 176.117 -0.115 0.000 0.998 121 I CA -0.310 60.904 61.300 -0.144 0.000 1.137 121 I CB 1.979 39.706 38.000 -0.454 0.000 1.310 121 I HN 0.818 nan 8.210 nan 0.000 0.445 122 S N 6.594 122.207 115.700 -0.146 0.000 2.564 122 S HA 0.465 4.932 4.470 -0.006 0.000 0.278 122 S C -0.076 174.467 174.600 -0.095 0.000 1.333 122 S CA -0.478 57.666 58.200 -0.093 0.000 1.048 122 S CB 0.351 63.500 63.200 -0.085 0.000 0.900 122 S HN 0.471 nan 8.310 nan 0.000 0.505 123 L N 3.234 124.424 121.223 -0.056 0.000 2.421 123 L HA 0.435 4.772 4.340 -0.006 0.000 0.263 123 L C -2.030 174.815 176.870 -0.042 0.000 1.122 123 L CA -2.110 52.705 54.840 -0.042 0.000 0.804 123 L CB 0.440 42.487 42.059 -0.020 0.000 1.150 123 L HN 0.391 nan 8.230 nan 0.000 0.457 124 P HA 0.222 nan 4.420 nan 0.000 0.276 124 P C -0.975 176.307 177.300 -0.030 0.000 1.261 124 P CA -0.489 62.591 63.100 -0.033 0.000 0.800 124 P CB 0.778 32.464 31.700 -0.024 0.000 1.066 125 S N 0.136 115.819 115.700 -0.028 0.000 2.693 125 S HA 0.366 4.832 4.470 -0.006 0.000 0.276 125 S C 0.290 174.869 174.600 -0.034 0.000 1.192 125 S CA -0.551 57.635 58.200 -0.023 0.000 0.994 125 S CB 0.114 63.307 63.200 -0.011 0.000 1.012 125 S HN 0.332 nan 8.310 nan 0.000 0.550 126 M N 2.537 122.122 119.600 -0.026 0.000 2.408 126 M HA 0.008 4.485 4.480 -0.006 0.000 0.363 126 M C -0.500 175.832 176.300 0.054 0.000 1.636 126 M CA 0.823 56.096 55.300 -0.044 0.000 1.029 126 M CB -1.572 31.065 32.600 0.061 0.000 2.068 126 M HN 0.725 nan 8.290 nan 0.000 0.466 127 Y N 0.492 120.764 120.300 -0.046 0.000 3.396 127 Y HA -0.290 4.256 4.550 -0.005 0.000 0.214 127 Y C 0.431 176.326 175.900 -0.010 0.000 1.203 127 Y CA 0.430 58.507 58.100 -0.038 0.000 1.401 127 Y CB -1.999 36.394 38.460 -0.111 0.000 1.409 127 Y HN 0.709 nan 8.280 nan 0.000 0.594 128 N N 1.729 120.468 118.700 0.066 0.000 2.800 128 N HA 0.211 4.948 4.740 -0.006 0.000 0.240 128 N C -1.245 174.260 175.510 -0.007 0.000 1.096 128 N CA -0.406 52.659 53.050 0.025 0.000 0.877 128 N CB 0.557 39.047 38.487 0.006 0.000 1.138 128 N HN 0.161 nan 8.380 nan 0.000 0.509 129 D N 1.654 122.040 120.400 -0.023 0.000 2.272 129 D HA 0.425 5.062 4.640 -0.006 0.000 0.247 129 D C -2.168 174.052 176.300 -0.133 0.000 0.990 129 D CA -1.196 52.763 54.000 -0.069 0.000 0.931 129 D CB 1.423 42.184 40.800 -0.066 0.000 1.195 129 D HN 0.316 nan 8.370 nan 0.000 0.477 130 P HA 0.046 nan 4.420 nan 0.000 0.269 130 P C -0.086 177.060 177.300 -0.256 0.000 1.215 130 P CA -0.296 62.715 63.100 -0.149 0.000 0.780 130 P CB 0.580 32.215 31.700 -0.108 0.000 0.898 131 Q N 1.214 120.888 119.800 -0.209 0.000 2.392 131 Q HA 0.143 4.480 4.340 -0.006 0.000 0.262 131 Q C -0.033 175.841 176.000 -0.209 0.000 1.003 131 Q CA 0.360 56.009 55.803 -0.257 0.000 0.888 131 Q CB 0.068 28.737 28.738 -0.116 0.000 1.260 131 Q HN 0.414 nan 8.270 nan 0.000 0.435 132 F N -0.027 119.921 119.950 -0.003 0.000 2.572 132 F HA 0.211 4.734 4.527 -0.006 0.000 0.370 132 F C 1.616 177.405 175.800 -0.019 0.000 1.103 132 F CA 1.112 59.106 58.000 -0.008 0.000 1.286 132 F CB 0.512 39.513 39.000 0.003 0.000 1.105 132 F HN 0.801 nan 8.300 nan 0.000 0.583 133 G N 1.445 110.349 108.800 0.172 0.000 2.184 133 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.206 133 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.206 133 G C 0.106 175.020 174.900 0.024 0.000 0.995 133 G CA -0.230 44.911 45.100 0.069 0.000 0.651 133 G HN 0.650 nan 8.290 nan 0.000 0.511 134 T N 2.031 116.597 114.554 0.019 0.000 2.907 134 T HA 0.514 4.860 4.350 -0.006 0.000 0.298 134 T C 0.626 175.310 174.700 -0.027 0.000 1.017 134 T CA 0.562 62.653 62.100 -0.015 0.000 1.118 134 T CB 1.406 70.253 68.868 -0.036 0.000 0.948 134 T HN 0.260 nan 8.240 nan 0.000 0.531 135 S N 1.724 117.403 115.700 -0.036 0.000 2.523 135 S HA 0.444 4.911 4.470 -0.006 0.000 0.275 135 S C -0.075 174.493 174.600 -0.053 0.000 1.281 135 S CA -0.748 57.425 58.200 -0.045 0.000 1.050 135 S CB 0.049 63.225 63.200 -0.040 0.000 0.937 135 S HN 0.773 nan 8.310 nan 0.000 0.492 136 c N 2.103 120.662 118.600 -0.068 0.000 3.080 136 c HA 0.687 5.254 4.570 -0.006 0.000 0.307 136 c C -0.193 173.855 174.090 -0.071 0.000 1.311 136 c CA -1.063 55.219 56.329 -0.079 0.000 1.533 136 c CB 1.522 43.960 42.510 -0.120 0.000 1.970 136 c HN 0.971 nan 8.230 nan 0.000 0.467 137 E N 1.277 121.447 120.200 -0.050 0.000 2.244 137 E HA 0.841 5.188 4.350 -0.006 0.000 0.266 137 E C -1.255 175.338 176.600 -0.011 0.000 0.914 137 E CA -0.564 55.822 56.400 -0.022 0.000 0.794 137 E CB 1.610 31.323 29.700 0.022 0.000 1.210 137 E HN 0.722 nan 8.360 nan 0.000 0.414 138 I N -1.269 119.299 120.570 -0.004 0.000 2.730 138 I HA 0.652 4.818 4.170 -0.006 0.000 0.298 138 I C -0.958 175.155 176.117 -0.007 0.000 1.089 138 I CA -0.804 60.516 61.300 0.033 0.000 1.041 138 I CB 2.521 40.563 38.000 0.069 0.000 1.235 138 I HN 0.459 nan 8.210 nan 0.000 0.423 139 T N 2.306 116.855 114.554 -0.009 0.000 2.909 139 T HA 0.888 5.234 4.350 -0.006 0.000 0.299 139 T C -0.247 174.283 174.700 -0.283 0.000 1.073 139 T CA -0.773 61.205 62.100 -0.204 0.000 0.999 139 T CB 1.973 70.672 68.868 -0.282 0.000 1.098 139 T HN 1.274 nan 8.240 nan 0.000 0.477 140 G N 0.065 108.555 108.800 -0.515 0.000 2.338 140 G HA2 0.450 4.406 3.960 -0.006 0.000 0.295 140 G HA3 0.450 4.406 3.960 -0.006 0.000 0.295 140 G C -1.298 173.299 174.900 -0.505 0.000 1.461 140 G CA -0.753 44.089 45.100 -0.430 0.000 0.817 140 G HN 0.500 nan 8.290 nan 0.000 0.556 141 F N 1.501 121.311 119.950 -0.233 0.000 2.639 141 F HA 0.397 4.921 4.527 -0.006 0.000 0.300 141 F C 1.766 177.287 175.800 -0.465 0.000 1.109 141 F CA 0.040 57.821 58.000 -0.364 0.000 1.335 141 F CB 0.635 39.235 39.000 -0.668 0.000 1.014 141 F HN 0.634 nan 8.300 nan 0.000 0.537 142 G N 0.320 108.984 108.800 -0.226 0.000 2.653 142 G HA2 0.130 4.086 3.960 -0.006 0.000 0.265 142 G HA3 0.130 4.086 3.960 -0.006 0.000 0.265 142 G C -0.032 174.807 174.900 -0.101 0.000 1.237 142 G CA -0.703 44.203 45.100 -0.323 0.000 0.946 142 G HN 0.106 nan 8.290 nan 0.000 0.522 143 K N -0.066 120.370 120.400 0.060 0.000 2.527 143 K HA 0.000 4.317 4.320 -0.006 0.000 0.278 143 K C 0.968 177.609 176.600 0.068 0.000 0.981 143 K CA 0.426 56.813 56.287 0.166 0.000 1.009 143 K CB 0.956 33.575 32.500 0.198 0.000 0.895 143 K HN 0.598 nan 8.250 nan 0.000 0.493 144 E N 1.506 121.744 120.200 0.063 0.000 2.340 144 E HA -0.034 4.313 4.350 -0.006 0.000 0.194 144 E C -0.439 176.176 176.600 0.025 0.000 0.996 144 E CA 0.469 56.880 56.400 0.017 0.000 0.869 144 E CB 0.240 29.951 29.700 0.019 0.000 0.835 144 E HN 0.504 nan 8.360 nan 0.000 0.493 145 N N -1.247 117.482 118.700 0.048 0.000 2.331 145 N HA 0.129 4.865 4.740 -0.006 0.000 0.280 145 N C -0.271 175.278 175.510 0.065 0.000 1.155 145 N CA -0.286 52.793 53.050 0.048 0.000 0.822 145 N CB 1.979 40.492 38.487 0.044 0.000 1.619 145 N HN -0.263 nan 8.380 nan 0.000 0.476 146 S N -0.465 115.271 115.700 0.061 0.000 2.399 146 S HA -0.159 4.308 4.470 -0.006 0.000 0.231 146 S C 1.769 176.415 174.600 0.077 0.000 1.022 146 S CA 1.763 60.004 58.200 0.069 0.000 0.983 146 S CB -0.376 62.858 63.200 0.057 0.000 0.803 146 S HN 0.848 nan 8.310 nan 0.000 0.480 147 T N -0.403 114.194 114.554 0.072 0.000 3.118 147 T HA 0.054 4.400 4.350 -0.006 0.000 0.260 147 T C 0.156 174.924 174.700 0.114 0.000 1.139 147 T CA 0.088 62.239 62.100 0.084 0.000 1.085 147 T CB -0.241 68.669 68.868 0.070 0.000 0.934 147 T HN 0.053 nan 8.240 nan 0.000 0.518 148 D N 1.687 122.143 120.400 0.094 0.000 2.372 148 D HA 0.202 4.838 4.640 -0.006 0.000 0.243 148 D C 0.506 176.869 176.300 0.105 0.000 1.121 148 D CA -0.354 53.684 54.000 0.064 0.000 0.898 148 D CB 0.760 41.573 40.800 0.022 0.000 1.202 148 D HN 0.559 nan 8.370 nan 0.000 0.428 149 Y N -0.433 119.871 120.300 0.007 0.000 2.445 149 Y HA 0.421 4.968 4.550 -0.006 0.000 0.247 149 Y C -0.139 175.694 175.900 -0.111 0.000 1.129 149 Y CA -0.532 57.546 58.100 -0.037 0.000 1.251 149 Y CB 0.160 38.601 38.460 -0.031 0.000 1.176 149 Y HN 0.076 nan 8.280 nan 0.000 0.522 150 L N 0.551 121.481 121.223 -0.488 0.000 2.319 150 L HA 0.453 4.790 4.340 -0.006 0.000 0.267 150 L C -1.052 175.739 176.870 -0.131 0.000 1.011 150 L CA -1.403 53.196 54.840 -0.403 0.000 0.818 150 L CB 1.389 43.164 42.059 -0.474 0.000 1.316 150 L HN -0.110 nan 8.230 nan 0.000 0.432 151 Y N 1.029 121.296 120.300 -0.054 0.000 2.376 151 Y HA 0.402 4.948 4.550 -0.006 0.000 0.325 151 Y C -1.833 174.067 175.900 -0.000 0.000 1.199 151 Y CA -3.178 54.914 58.100 -0.012 0.000 1.206 151 Y CB 0.070 38.520 38.460 -0.016 0.000 1.229 151 Y HN 0.306 nan 8.280 nan 0.000 0.480 152 P HA 0.034 nan 4.420 nan 0.000 0.271 152 P C 0.129 177.551 177.300 0.204 0.000 1.218 152 P CA -0.073 63.158 63.100 0.219 0.000 0.780 152 P CB 1.404 33.282 31.700 0.296 0.000 0.901 153 E N 1.114 121.390 120.200 0.127 0.000 2.216 153 E HA -0.122 4.224 4.350 -0.006 0.000 0.192 153 E C 0.625 177.321 176.600 0.160 0.000 0.988 153 E CA 1.111 57.551 56.400 0.068 0.000 0.834 153 E CB 0.022 29.718 29.700 -0.007 0.000 0.772 153 E HN 0.417 nan 8.360 nan 0.000 0.479 154 Q N -0.071 119.849 119.800 0.200 0.000 2.274 154 Q HA 0.391 4.727 4.340 -0.006 0.000 0.260 154 Q C -1.198 174.981 176.000 0.299 0.000 0.974 154 Q CA -0.876 55.063 55.803 0.227 0.000 0.876 154 Q CB 1.198 29.915 28.738 -0.034 0.000 1.297 154 Q HN 0.217 nan 8.270 nan 0.000 0.446 155 L N 2.815 124.054 121.223 0.027 0.000 2.485 155 L HA 0.248 4.585 4.340 -0.006 0.000 0.275 155 L C -0.895 175.822 176.870 -0.255 0.000 1.207 155 L CA 1.055 55.559 54.840 -0.559 0.000 0.855 155 L CB 0.271 41.888 42.059 -0.737 0.000 1.114 155 L HN 0.664 nan 8.230 nan 0.000 0.485 156 K N 5.170 125.335 120.400 -0.392 0.000 2.350 156 K HA 0.790 5.107 4.320 -0.006 0.000 0.241 156 K C -1.087 175.321 176.600 -0.319 0.000 0.994 156 K CA -0.875 55.217 56.287 -0.325 0.000 0.839 156 K CB 2.202 34.475 32.500 -0.378 0.000 1.244 156 K HN 0.705 nan 8.250 nan 0.000 0.443 157 M N -1.694 117.759 119.600 -0.246 0.000 2.520 157 M HA 0.564 5.040 4.480 -0.006 0.000 0.280 157 M C -0.888 175.328 176.300 -0.139 0.000 1.232 157 M CA -0.541 54.653 55.300 -0.177 0.000 0.892 157 M CB 2.435 34.949 32.600 -0.144 0.000 1.728 157 M HN 0.466 nan 8.290 nan 0.000 0.475 158 T N 0.390 114.886 114.554 -0.095 0.000 2.762 158 T HA 0.786 5.133 4.350 -0.006 0.000 0.301 158 T C -1.921 172.746 174.700 -0.055 0.000 1.299 158 T CA -0.559 61.495 62.100 -0.077 0.000 1.005 158 T CB 1.990 70.811 68.868 -0.077 0.000 1.377 158 T HN 0.707 nan 8.240 nan 0.000 0.504 159 V N 2.881 122.762 119.914 -0.054 0.000 2.495 159 V HA 0.805 4.922 4.120 -0.006 0.000 0.298 159 V C -0.032 176.024 176.094 -0.063 0.000 1.031 159 V CA -0.530 61.738 62.300 -0.053 0.000 0.871 159 V CB 1.311 33.106 31.823 -0.048 0.000 0.988 159 V HN 0.846 nan 8.190 nan 0.000 0.432 160 V N 2.071 121.943 119.914 -0.071 0.000 3.141 160 V HA 0.733 4.850 4.120 -0.006 0.000 0.312 160 V C -0.795 175.246 176.094 -0.088 0.000 1.157 160 V CA -1.150 61.100 62.300 -0.083 0.000 1.041 160 V CB 2.287 34.071 31.823 -0.065 0.000 1.071 160 V HN 0.754 nan 8.190 nan 0.000 0.441 161 K N 1.406 121.750 120.400 -0.094 0.000 2.207 161 K HA 0.646 4.963 4.320 -0.006 0.000 0.255 161 K C -1.424 175.154 176.600 -0.038 0.000 0.941 161 K CA -0.891 55.355 56.287 -0.068 0.000 0.825 161 K CB 1.948 34.404 32.500 -0.073 0.000 1.119 161 K HN 0.489 nan 8.250 nan 0.000 0.430 162 L N 3.408 124.637 121.223 0.011 0.000 2.455 162 L HA 0.221 4.558 4.340 -0.006 0.000 0.272 162 L C -0.083 176.860 176.870 0.121 0.000 1.174 162 L CA 0.561 55.459 54.840 0.098 0.000 0.869 162 L CB 0.118 42.289 42.059 0.186 0.000 1.130 162 L HN 0.472 nan 8.230 nan 0.000 0.474 163 I N 2.149 122.749 120.570 0.050 0.000 2.412 163 I HA 0.287 4.454 4.170 -0.006 0.000 0.296 163 I C 0.437 176.284 176.117 -0.450 0.000 0.987 163 I CA -0.617 60.627 61.300 -0.093 0.000 1.180 163 I CB 1.890 39.877 38.000 -0.022 0.000 1.340 163 I HN 0.722 nan 8.210 nan 0.000 0.455 164 S N 4.308 119.568 115.700 -0.734 0.000 2.584 164 S HA -0.005 4.462 4.470 -0.006 0.000 0.270 164 S C 1.212 175.399 174.600 -0.688 0.000 1.346 164 S CA -0.099 57.264 58.200 -1.395 0.000 1.018 164 S CB 0.591 63.346 63.200 -0.741 0.000 0.899 164 S HN 0.785 nan 8.310 nan 0.000 0.542 165 H N 2.126 120.810 119.070 -0.644 0.000 2.387 165 H HA -0.106 4.447 4.556 -0.006 0.000 0.299 165 H C 2.332 177.561 175.328 -0.165 0.000 1.090 165 H CA 1.875 57.784 56.048 -0.232 0.000 1.332 165 H CB -0.037 29.686 29.762 -0.064 0.000 1.386 165 H HN 0.807 nan 8.280 nan 0.000 0.516 166 R N 0.824 121.201 120.500 -0.206 0.000 2.073 166 R HA -0.153 4.184 4.340 -0.006 0.000 0.234 166 R C 2.404 178.544 176.300 -0.267 0.000 1.134 166 R CA 1.923 57.902 56.100 -0.202 0.000 0.952 166 R CB -0.196 30.038 30.300 -0.110 0.000 0.850 166 R HN 0.467 nan 8.270 nan 0.000 0.433 167 E N -0.351 119.661 120.200 -0.314 0.000 2.072 167 E HA -0.204 4.143 4.350 -0.006 0.000 0.191 167 E C 1.876 178.105 176.600 -0.619 0.000 0.985 167 E CA 1.245 57.377 56.400 -0.447 0.000 0.801 167 E CB -0.163 29.294 29.700 -0.405 0.000 0.750 167 E HN 0.427 nan 8.360 nan 0.000 0.452 168 c N 1.041 119.419 118.600 -0.370 0.000 2.432 168 c HA -0.024 4.543 4.570 -0.006 0.000 0.282 168 c C 1.861 175.918 174.090 -0.055 0.000 1.388 168 c CA 0.389 56.640 56.329 -0.129 0.000 1.777 168 c CB -0.903 41.630 42.510 0.038 0.000 1.882 168 c HN 0.419 nan 8.230 nan 0.000 0.520 169 Q N -0.078 119.600 119.800 -0.204 0.000 3.247 169 Q HA 0.059 4.395 4.340 -0.006 0.000 0.326 169 Q C 0.789 176.743 176.000 -0.077 0.000 1.402 169 Q CA -0.133 55.578 55.803 -0.152 0.000 0.994 169 Q CB -0.540 27.996 28.738 -0.336 0.000 1.647 169 Q HN 0.688 nan 8.270 nan 0.000 0.523 170 H N -0.163 118.953 119.070 0.077 0.000 2.655 170 H HA -0.343 4.210 4.556 -0.006 0.000 0.273 170 H C 0.009 175.297 175.328 -0.066 0.000 1.019 170 H CA 1.877 57.934 56.048 0.015 0.000 0.968 170 H CB -0.184 29.582 29.762 0.008 0.000 1.280 170 H HN 0.555 nan 8.280 nan 0.000 0.472 171 Y N -1.197 119.046 120.300 -0.096 0.000 2.762 171 Y HA -0.000 4.546 4.550 -0.006 0.000 0.218 171 Y C 1.678 177.355 175.900 -0.371 0.000 0.960 171 Y CA 0.648 58.566 58.100 -0.304 0.000 1.070 171 Y CB -0.432 37.907 38.460 -0.202 0.000 1.045 171 Y HN -0.072 nan 8.280 nan 0.000 0.466 172 Y N -0.318 120.128 120.300 0.243 0.000 2.527 172 Y HA 0.394 4.940 4.550 -0.006 0.000 0.247 172 Y C 1.193 177.172 175.900 0.132 0.000 1.138 172 Y CA -0.243 57.969 58.100 0.186 0.000 1.228 172 Y CB 0.279 38.893 38.460 0.257 0.000 1.252 172 Y HN 0.506 nan 8.280 nan 0.000 0.531 173 G N 0.537 109.462 108.800 0.208 0.000 2.582 173 G HA2 -0.342 3.614 3.960 -0.006 0.000 0.288 173 G HA3 -0.342 3.614 3.960 -0.006 0.000 0.288 173 G C 1.229 176.198 174.900 0.115 0.000 1.247 173 G CA 0.463 45.635 45.100 0.119 0.000 0.972 173 G HN 0.199 nan 8.290 nan 0.000 0.557 174 S N 0.980 116.736 115.700 0.094 0.000 2.607 174 S HA 0.064 4.531 4.470 -0.006 0.000 0.224 174 S C 1.860 176.542 174.600 0.137 0.000 0.969 174 S CA 1.323 59.582 58.200 0.099 0.000 0.927 174 S CB -0.075 63.168 63.200 0.072 0.000 0.772 174 S HN 0.519 nan 8.310 nan 0.000 0.533 175 E N 1.225 121.519 120.200 0.156 0.000 2.150 175 E HA -0.075 4.272 4.350 -0.006 0.000 0.193 175 E C 0.785 177.523 176.600 0.231 0.000 0.985 175 E CA 0.692 57.178 56.400 0.142 0.000 0.814 175 E CB -0.160 29.589 29.700 0.082 0.000 0.752 175 E HN 0.472 nan 8.360 nan 0.000 0.466 176 V N 0.916 121.016 119.914 0.310 0.000 2.498 176 V HA 0.276 4.393 4.120 -0.006 0.000 0.279 176 V C 0.357 176.676 176.094 0.375 0.000 1.048 176 V CA -0.562 61.953 62.300 0.358 0.000 0.967 176 V CB 1.016 33.031 31.823 0.321 0.000 0.988 176 V HN 0.042 nan 8.190 nan 0.000 0.473 177 T N 0.512 115.272 114.554 0.344 0.000 2.919 177 T HA 0.415 4.761 4.350 -0.006 0.000 0.282 177 T C 1.188 175.946 174.700 0.097 0.000 1.020 177 T CA 0.154 62.423 62.100 0.283 0.000 0.994 177 T CB 1.303 70.302 68.868 0.217 0.000 1.180 177 T HN 0.997 nan 8.240 nan 0.000 0.566 178 T N -2.086 112.415 114.554 -0.088 0.000 3.113 178 T HA 0.109 4.455 4.350 -0.006 0.000 0.263 178 T C 1.175 175.777 174.700 -0.163 0.000 1.143 178 T CA 0.392 62.358 62.100 -0.223 0.000 1.090 178 T CB -0.406 68.385 68.868 -0.129 0.000 0.922 178 T HN 0.658 nan 8.240 nan 0.000 0.521 179 K N 0.322 120.694 120.400 -0.047 0.000 2.417 179 K HA 0.363 4.679 4.320 -0.006 0.000 0.196 179 K C 0.127 176.756 176.600 0.049 0.000 1.023 179 K CA 0.093 56.342 56.287 -0.063 0.000 1.122 179 K CB 0.071 32.620 32.500 0.082 0.000 0.850 179 K HN 0.450 nan 8.250 nan 0.000 0.521 180 M N 0.829 120.459 119.600 0.051 0.000 2.644 180 M HA 0.443 4.920 4.480 -0.006 0.000 0.304 180 M C -1.002 175.356 176.300 0.096 0.000 1.215 180 M CA -0.801 54.564 55.300 0.108 0.000 0.871 180 M CB 2.281 34.979 32.600 0.163 0.000 1.740 180 M HN -0.144 nan 8.290 nan 0.000 0.464 181 L N 0.816 122.112 121.223 0.122 0.000 2.386 181 L HA 0.588 4.925 4.340 -0.006 0.000 0.271 181 L C -1.354 175.624 176.870 0.179 0.000 0.993 181 L CA -0.768 54.167 54.840 0.158 0.000 0.819 181 L CB 2.276 44.424 42.059 0.149 0.000 1.294 181 L HN 0.764 nan 8.230 nan 0.000 0.414 182 c N 2.605 121.295 118.600 0.150 0.000 2.358 182 c HA 0.925 5.492 4.570 -0.006 0.000 0.342 182 c C 0.370 174.548 174.090 0.148 0.000 1.234 182 c CA -0.486 55.939 56.329 0.160 0.000 1.969 182 c CB 0.829 43.426 42.510 0.145 0.000 2.346 182 c HN 0.869 nan 8.230 nan 0.000 0.525 183 A N 1.812 124.747 122.820 0.192 0.000 2.520 183 A HA 0.989 5.306 4.320 -0.006 0.000 0.298 183 A C -0.507 177.139 177.584 0.102 0.000 1.051 183 A CA 0.333 52.418 52.037 0.080 0.000 0.690 183 A CB 1.327 20.272 19.000 -0.091 0.000 1.281 183 A HN 1.675 nan 8.150 nan 0.000 0.402 184 A N 0.235 123.040 122.820 -0.026 0.000 5.450 184 A HA 0.613 4.929 4.320 -0.006 0.000 0.198 184 A C 0.401 177.826 177.584 -0.265 0.000 0.883 184 A CA 0.459 52.426 52.037 -0.116 0.000 0.784 184 A CB -0.701 18.186 19.000 -0.188 0.000 2.043 184 A HN 1.100 nan 8.150 nan 0.000 0.994 185 Q N -1.622 117.973 119.800 -0.342 0.000 2.011 185 Q HA -0.349 3.987 4.340 -0.006 0.000 0.190 185 Q C -0.560 175.462 176.000 0.038 0.000 0.863 185 Q CA 2.224 57.961 55.803 -0.110 0.000 1.354 185 Q CB -1.088 27.626 28.738 -0.040 0.000 2.017 185 Q HN 0.775 nan 8.270 nan 0.000 0.556 186 W N -2.206 119.085 121.300 -0.016 0.000 5.121 186 W HA -0.286 4.371 4.660 -0.006 0.000 0.372 186 W C 0.944 177.451 176.519 -0.019 0.000 1.394 186 W CA 0.628 57.959 57.345 -0.023 0.000 0.885 186 W CB -1.389 28.047 29.460 -0.039 0.000 2.520 186 W HN 0.084 nan 8.180 nan 0.000 1.455 187 K N -1.174 119.285 120.400 0.098 0.000 2.335 187 K HA 0.181 4.498 4.320 -0.006 0.000 0.195 187 K C 0.991 177.612 176.600 0.034 0.000 1.058 187 K CA 0.945 57.270 56.287 0.062 0.000 0.988 187 K CB 0.786 33.302 32.500 0.026 0.000 0.880 187 K HN 0.090 nan 8.250 nan 0.000 0.513 188 T N 0.480 115.043 114.554 0.014 0.000 2.893 188 T HA 0.469 4.815 4.350 -0.006 0.000 0.291 188 T C -1.867 172.845 174.700 0.021 0.000 1.028 188 T CA -0.489 61.610 62.100 -0.001 0.000 0.995 188 T CB 1.565 70.413 68.868 -0.034 0.000 1.051 188 T HN 0.050 nan 8.240 nan 0.000 0.470 189 D N 0.375 120.791 120.400 0.026 0.000 2.807 189 D HA 0.324 4.961 4.640 -0.006 0.000 0.279 189 D C -0.710 175.618 176.300 0.047 0.000 1.247 189 D CA -0.252 53.783 54.000 0.059 0.000 0.749 189 D CB 1.266 42.122 40.800 0.093 0.000 1.264 189 D HN 0.606 nan 8.370 nan 0.000 0.421 190 S N -0.302 115.442 115.700 0.074 0.000 2.645 190 S HA 0.751 5.217 4.470 -0.006 0.000 0.266 190 S C 0.165 174.783 174.600 0.029 0.000 1.258 190 S CA -0.465 57.765 58.200 0.049 0.000 0.990 190 S CB 1.468 64.716 63.200 0.078 0.000 0.967 190 S HN 0.735 nan 8.310 nan 0.000 0.556 191 c N -0.304 118.308 118.600 0.020 0.000 3.292 191 c HA 0.488 5.054 4.570 -0.006 0.000 0.369 191 c C -0.862 173.254 174.090 0.043 0.000 1.664 191 c CA -0.574 55.776 56.329 0.035 0.000 1.204 191 c CB 0.951 43.490 42.510 0.048 0.000 1.978 191 c HN 1.070 nan 8.230 nan 0.000 0.435 192 Q N 0.397 120.245 119.800 0.080 0.000 2.263 192 Q HA 0.384 4.720 4.340 -0.006 0.000 0.289 192 Q C 1.015 177.077 176.000 0.104 0.000 1.061 192 Q CA 1.780 57.655 55.803 0.121 0.000 0.927 192 Q CB 0.169 29.011 28.738 0.173 0.000 1.154 192 Q HN 1.617 nan 8.270 nan 0.000 0.378 193 G N 3.892 112.731 108.800 0.065 0.000 2.232 193 G HA2 -0.202 3.755 3.960 -0.006 0.000 0.226 193 G HA3 -0.202 3.755 3.960 -0.006 0.000 0.226 193 G C 0.364 175.245 174.900 -0.033 0.000 0.996 193 G CA 0.195 45.213 45.100 -0.136 0.000 0.626 193 G HN 0.739 nan 8.290 nan 0.000 0.509 194 D N 1.189 121.593 120.400 0.006 0.000 2.349 194 D HA 0.208 4.845 4.640 -0.006 0.000 0.215 194 D C 1.283 177.633 176.300 0.082 0.000 1.016 194 D CA 0.636 54.674 54.000 0.063 0.000 0.870 194 D CB 0.189 41.010 40.800 0.035 0.000 0.917 194 D HN 0.358 nan 8.370 nan 0.000 0.524 195 S N -0.389 115.337 115.700 0.044 0.000 2.561 195 S HA 0.249 4.716 4.470 -0.006 0.000 0.294 195 S C 1.610 176.168 174.600 -0.069 0.000 1.294 195 S CA 0.857 59.055 58.200 -0.004 0.000 1.055 195 S CB 0.875 64.078 63.200 0.004 0.000 0.819 195 S HN 0.484 nan 8.310 nan 0.000 0.503 196 G N 2.087 110.839 108.800 -0.080 0.000 2.267 196 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.257 196 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.257 196 G C 0.463 175.391 174.900 0.047 0.000 0.998 196 G CA 0.059 45.118 45.100 -0.068 0.000 0.620 196 G HN 1.151 nan 8.290 nan 0.000 0.529 197 G N 0.923 109.805 108.800 0.137 0.000 2.634 197 G HA2 0.565 4.521 3.960 -0.006 0.000 0.255 197 G HA3 0.565 4.521 3.960 -0.006 0.000 0.255 197 G C -1.909 173.138 174.900 0.245 0.000 1.205 197 G CA -0.129 45.133 45.100 0.271 0.000 0.884 197 G HN 0.393 nan 8.290 nan 0.000 0.549 198 P HA 0.282 nan 4.420 nan 0.000 0.286 198 P C -1.017 176.375 177.300 0.154 0.000 1.261 198 P CA -0.607 62.621 63.100 0.213 0.000 0.821 198 P CB 1.999 33.851 31.700 0.253 0.000 1.013 199 L N 4.492 125.747 121.223 0.054 0.000 2.301 199 L HA 0.357 4.694 4.340 -0.006 0.000 0.278 199 L C -1.058 175.755 176.870 -0.094 0.000 1.022 199 L CA -0.577 54.205 54.840 -0.097 0.000 0.854 199 L CB 0.889 42.745 42.059 -0.339 0.000 1.226 199 L HN 0.035 nan 8.230 nan 0.000 0.429 200 V N 4.471 124.341 119.914 -0.072 0.000 2.427 200 V HA 0.499 4.616 4.120 -0.006 0.000 0.286 200 V C -0.259 175.773 176.094 -0.104 0.000 1.034 200 V CA -0.383 61.847 62.300 -0.117 0.000 0.893 200 V CB 1.327 33.070 31.823 -0.134 0.000 0.982 200 V HN 0.883 nan 8.190 nan 0.000 0.452 201 c N 2.764 121.293 118.600 -0.118 0.000 2.563 201 c HA 0.541 5.108 4.570 -0.006 0.000 0.314 201 c C 0.662 174.698 174.090 -0.090 0.000 1.199 201 c CA -0.761 55.513 56.329 -0.093 0.000 1.564 201 c CB 1.628 44.083 42.510 -0.091 0.000 2.173 201 c HN 0.811 nan 8.230 nan 0.000 0.485 202 S N 2.258 117.919 115.700 -0.066 0.000 2.405 202 S HA 0.430 4.897 4.470 -0.006 0.000 0.291 202 S C -0.605 173.961 174.600 -0.056 0.000 1.137 202 S CA -0.215 57.951 58.200 -0.056 0.000 1.061 202 S CB -0.324 62.855 63.200 -0.035 0.000 1.001 202 S HN 0.629 nan 8.310 nan 0.000 0.507 203 L N 5.610 126.797 121.223 -0.061 0.000 2.295 203 L HA 0.382 4.718 4.340 -0.006 0.000 0.281 203 L C -0.039 176.804 176.870 -0.044 0.000 1.018 203 L CA -0.279 54.528 54.840 -0.055 0.000 0.841 203 L CB 0.599 42.622 42.059 -0.061 0.000 1.218 203 L HN 0.861 nan 8.230 nan 0.000 0.424 204 Q N 3.129 122.907 119.800 -0.036 0.000 2.470 204 Q HA -0.215 4.121 4.340 -0.006 0.000 0.294 204 Q C 0.956 176.941 176.000 -0.024 0.000 1.356 204 Q CA 0.727 56.514 55.803 -0.028 0.000 0.805 204 Q CB -1.456 27.266 28.738 -0.027 0.000 1.157 204 Q HN 1.164 nan 8.270 nan 0.000 0.431 205 G N -0.027 108.759 108.800 -0.023 0.000 2.166 205 G HA2 -0.391 3.566 3.960 -0.006 0.000 0.260 205 G HA3 -0.391 3.566 3.960 -0.006 0.000 0.260 205 G C 0.000 174.889 174.900 -0.019 0.000 0.986 205 G CA 0.645 45.735 45.100 -0.017 0.000 0.683 205 G HN 0.447 nan 8.290 nan 0.000 0.527 206 R N -0.205 120.275 120.500 -0.032 0.000 2.561 206 R HA 0.592 4.929 4.340 -0.006 0.000 0.297 206 R C 0.476 176.732 176.300 -0.074 0.000 0.969 206 R CA -1.175 54.899 56.100 -0.043 0.000 0.879 206 R CB 0.380 30.655 30.300 -0.042 0.000 1.178 206 R HN 0.063 nan 8.270 nan 0.000 0.445 207 M N 3.474 123.015 119.600 -0.099 0.000 2.307 207 M HA 0.136 4.612 4.480 -0.006 0.000 0.346 207 M C -0.510 175.648 176.300 -0.237 0.000 1.552 207 M CA 0.614 55.803 55.300 -0.184 0.000 1.116 207 M CB 0.574 33.017 32.600 -0.262 0.000 1.889 207 M HN 0.560 nan 8.290 nan 0.000 0.460 208 T N 3.809 118.234 114.554 -0.215 0.000 2.863 208 T HA 0.450 4.797 4.350 -0.006 0.000 0.285 208 T C -0.037 174.538 174.700 -0.207 0.000 1.009 208 T CA -0.745 61.241 62.100 -0.190 0.000 0.989 208 T CB 2.171 70.968 68.868 -0.118 0.000 1.004 208 T HN 0.567 nan 8.240 nan 0.000 0.455 209 L N 3.416 124.527 121.223 -0.187 0.000 2.385 209 L HA 0.198 4.535 4.340 -0.006 0.000 0.285 209 L C 0.829 177.654 176.870 -0.075 0.000 1.125 209 L CA 0.256 55.010 54.840 -0.143 0.000 0.890 209 L CB 0.183 42.178 42.059 -0.108 0.000 1.251 209 L HN 0.831 nan 8.230 nan 0.000 0.445 210 T N 2.406 116.914 114.554 -0.076 0.000 3.009 210 T HA 0.166 4.513 4.350 -0.006 0.000 0.258 210 T C 0.684 175.377 174.700 -0.012 0.000 1.063 210 T CA 0.631 62.702 62.100 -0.049 0.000 1.139 210 T CB 0.452 69.275 68.868 -0.076 0.000 0.890 210 T HN 0.705 nan 8.240 nan 0.000 0.471 211 G N 0.013 108.806 108.800 -0.011 0.000 2.695 211 G HA2 0.684 4.641 3.960 -0.006 0.000 0.290 211 G HA3 0.684 4.641 3.960 -0.006 0.000 0.290 211 G C -1.842 173.138 174.900 0.134 0.000 1.410 211 G CA -0.806 44.336 45.100 0.070 0.000 0.844 211 G HN 0.248 nan 8.290 nan 0.000 0.478 212 I N 0.653 121.343 120.570 0.199 0.000 2.465 212 I HA 0.271 4.437 4.170 -0.006 0.000 0.291 212 I C 0.028 176.269 176.117 0.206 0.000 1.014 212 I CA -1.075 60.326 61.300 0.168 0.000 1.093 212 I CB 2.311 40.342 38.000 0.053 0.000 1.267 212 I HN 0.138 nan 8.210 nan 0.000 0.431 213 V N 5.103 125.131 119.914 0.191 0.000 2.509 213 V HA -0.033 4.084 4.120 -0.006 0.000 0.297 213 V C 0.838 176.879 176.094 -0.088 0.000 1.014 213 V CA 0.808 63.079 62.300 -0.050 0.000 1.127 213 V CB 0.767 32.608 31.823 0.031 0.000 0.925 213 V HN 0.986 nan 8.190 nan 0.000 0.480 214 S N 4.918 120.490 115.700 -0.214 0.000 3.249 214 S HA 0.334 4.801 4.470 -0.006 0.000 0.237 214 S C -0.023 174.589 174.600 0.021 0.000 1.007 214 S CA -0.015 58.192 58.200 0.011 0.000 0.811 214 S CB 0.541 63.810 63.200 0.115 0.000 0.832 214 S HN 0.877 nan 8.310 nan 0.000 0.573 215 W N 0.090 121.217 121.300 -0.287 0.000 2.961 215 W HA 0.647 5.303 4.660 -0.006 0.000 0.368 215 W C -0.580 175.807 176.519 -0.220 0.000 1.213 215 W CA -0.534 56.646 57.345 -0.274 0.000 1.173 215 W CB 0.404 29.720 29.460 -0.239 0.000 1.487 215 W HN 0.647 nan 8.180 nan 0.000 0.585 216 G N 1.190 110.116 108.800 0.210 0.000 2.384 216 G HA2 0.379 4.336 3.960 -0.006 0.000 0.300 216 G HA3 0.379 4.336 3.960 -0.006 0.000 0.300 216 G C -1.988 173.062 174.900 0.250 0.000 1.582 216 G CA -1.127 44.034 45.100 0.100 0.000 0.875 216 G HN 0.679 nan 8.290 nan 0.000 0.628 220 c N -0.112 118.526 118.600 0.064 0.000 2.516 220 c HA 0.737 5.303 4.570 -0.006 0.000 0.338 220 c C 0.919 175.053 174.090 0.073 0.000 1.132 220 c CA 0.596 56.966 56.329 0.069 0.000 1.310 220 c CB 0.236 42.783 42.510 0.061 0.000 1.898 220 c HN 2.510 nan 8.230 nan 0.000 0.452 221 A N 3.088 125.971 122.820 0.105 0.000 2.869 221 A HA -0.168 4.148 4.320 -0.006 0.000 0.280 221 A C 0.349 178.003 177.584 0.118 0.000 1.458 221 A CA 1.361 53.484 52.037 0.143 0.000 0.776 221 A CB -1.999 17.064 19.000 0.105 0.000 1.028 221 A HN 0.828 nan 8.150 nan 0.000 0.547 222 L N -1.451 119.802 121.223 0.049 0.000 2.583 222 L HA 0.234 4.570 4.340 -0.006 0.000 0.165 222 L C 1.620 178.276 176.870 -0.357 0.000 1.560 222 L CA -0.008 54.772 54.840 -0.100 0.000 3.120 222 L CB -0.467 41.530 42.059 -0.104 0.000 2.974 222 L HN 0.396 nan 8.230 nan 0.000 0.955 223 D N 0.523 119.494 120.400 -2.381 0.000 3.198 223 D HA -0.191 4.445 4.640 -0.006 0.000 0.194 223 D C -0.080 175.439 176.300 -1.303 0.000 1.219 223 D CA 1.323 54.289 54.000 -1.724 0.000 0.742 223 D CB -0.581 39.545 40.800 -1.123 0.000 0.962 223 D HN 0.208 nan 8.370 nan 0.000 0.387 224 K N 0.114 119.977 120.400 -0.895 0.000 2.624 224 K HA 0.332 4.649 4.320 -0.006 0.000 0.200 224 K C -2.519 174.104 176.600 0.038 0.000 1.036 224 K CA -1.609 54.403 56.287 -0.458 0.000 1.029 224 K CB 1.716 34.077 32.500 -0.232 0.000 1.317 224 K HN 0.032 nan 8.250 nan 0.000 0.555 225 P HA 0.053 nan 4.420 nan 0.000 0.273 225 P C 0.447 177.903 177.300 0.259 0.000 1.250 225 P CA -0.242 63.077 63.100 0.365 0.000 0.793 225 P CB 0.671 32.586 31.700 0.359 0.000 1.011 226 G N -0.133 108.771 108.800 0.173 0.000 2.432 226 G HA2 0.447 4.404 3.960 -0.006 0.000 0.257 226 G HA3 0.447 4.404 3.960 -0.006 0.000 0.257 226 G C -0.869 173.906 174.900 -0.208 0.000 1.238 226 G CA -0.281 44.786 45.100 -0.054 0.000 0.838 226 G HN 0.324 nan 8.290 nan 0.000 0.547 227 V N 2.193 121.679 119.914 -0.713 0.000 2.459 227 V HA 0.447 4.563 4.120 -0.006 0.000 0.295 227 V C -0.975 174.651 176.094 -0.780 0.000 1.029 227 V CA -0.711 61.114 62.300 -0.791 0.000 0.874 227 V CB 0.915 31.701 31.823 -1.728 0.000 0.985 227 V HN 0.624 nan 8.190 nan 0.000 0.438 228 Y N 0.787 120.959 120.300 -0.212 0.000 2.485 228 Y HA 0.500 5.046 4.550 -0.006 0.000 0.345 228 Y C 0.831 176.716 175.900 -0.024 0.000 0.998 228 Y CA -0.985 57.063 58.100 -0.086 0.000 1.059 228 Y CB 1.671 40.106 38.460 -0.042 0.000 1.234 228 Y HN 0.524 nan 8.280 nan 0.000 0.461 229 T N 3.012 117.645 114.554 0.130 0.000 2.834 229 T HA 0.122 4.468 4.350 -0.006 0.000 0.298 229 T C 0.294 175.079 174.700 0.141 0.000 0.966 229 T CA -0.419 61.742 62.100 0.101 0.000 1.141 229 T CB -0.028 68.811 68.868 -0.047 0.000 0.905 229 T HN 0.399 nan 8.240 nan 0.000 0.535 230 R N 3.853 124.463 120.500 0.184 0.000 2.351 230 R HA 0.166 4.503 4.340 -0.006 0.000 0.321 230 R C 1.126 177.582 176.300 0.260 0.000 1.182 230 R CA -0.266 55.908 56.100 0.123 0.000 1.011 230 R CB -0.233 30.009 30.300 -0.097 0.000 1.048 230 R HN 0.531 nan 8.270 nan 0.000 0.490 231 V N 2.568 122.596 119.914 0.190 0.000 2.380 231 V HA -0.322 3.795 4.120 -0.006 0.000 0.251 231 V C 2.248 178.467 176.094 0.209 0.000 1.063 231 V CA 2.321 64.748 62.300 0.211 0.000 1.055 231 V CB -0.478 31.404 31.823 0.099 0.000 0.657 231 V HN 0.894 nan 8.190 nan 0.000 0.455 232 S N -0.279 115.496 115.700 0.126 0.000 2.440 232 S HA -0.254 4.212 4.470 -0.006 0.000 0.238 232 S C 1.677 176.214 174.600 -0.105 0.000 1.010 232 S CA 1.653 59.869 58.200 0.026 0.000 0.972 232 S CB -0.606 62.608 63.200 0.024 0.000 0.774 232 S HN 0.724 nan 8.310 nan 0.000 0.501 233 H N -0.471 118.451 119.070 -0.246 0.000 2.539 233 H HA 0.385 4.938 4.556 -0.006 0.000 0.267 233 H C 0.213 175.223 175.328 -0.529 0.000 0.982 233 H CA -0.223 55.540 56.048 -0.475 0.000 1.146 233 H CB -0.207 29.314 29.762 -0.401 0.000 1.382 233 H HN 0.557 nan 8.280 nan 0.000 0.577 234 F N -0.787 119.200 119.950 0.061 0.000 2.654 234 F HA 0.190 4.714 4.527 -0.005 0.000 0.303 234 F C 1.432 177.335 175.800 0.171 0.000 1.099 234 F CA -0.064 58.018 58.000 0.136 0.000 1.270 234 F CB 0.218 39.291 39.000 0.121 0.000 1.024 234 F HN 0.025 nan 8.300 nan 0.000 0.548 235 L N 0.749 122.067 121.223 0.158 0.000 2.043 235 L HA -0.179 4.158 4.340 -0.006 0.000 0.212 235 L C -0.401 176.538 176.870 0.114 0.000 1.075 235 L CA 1.707 56.608 54.840 0.102 0.000 0.752 235 L CB -1.751 40.306 42.059 -0.004 0.000 0.891 235 L HN 0.086 nan 8.230 nan 0.000 0.432 236 P HA -0.207 nan 4.420 nan 0.000 0.216 236 P C 1.225 178.630 177.300 0.175 0.000 1.153 236 P CA 1.250 64.414 63.100 0.106 0.000 0.848 236 P CB -0.092 31.667 31.700 0.098 0.000 0.787 237 W N 0.251 121.627 121.300 0.127 0.000 2.381 237 W HA -0.110 4.547 4.660 -0.006 0.000 0.301 237 W C 1.891 178.520 176.519 0.184 0.000 1.205 237 W CA 1.256 58.727 57.345 0.210 0.000 1.285 237 W CB -0.673 28.982 29.460 0.326 0.000 1.133 237 W HN -0.204 nan 8.180 nan 0.000 0.521 238 I N 0.448 121.182 120.570 0.273 0.000 2.163 238 I HA -0.308 3.859 4.170 -0.006 0.000 0.240 238 I C 2.626 178.613 176.117 -0.217 0.000 1.081 238 I CA 1.559 62.847 61.300 -0.020 0.000 1.353 238 I CB -0.703 37.359 38.000 0.103 0.000 1.054 238 I HN -0.096 nan 8.210 nan 0.000 0.407 239 R N 0.737 121.165 120.500 -0.119 0.000 2.091 239 R HA -0.167 4.170 4.340 -0.006 0.000 0.238 239 R C 2.565 178.733 176.300 -0.220 0.000 1.136 239 R CA 1.982 57.986 56.100 -0.160 0.000 0.959 239 R CB -0.456 29.792 30.300 -0.086 0.000 0.856 239 R HN 0.493 nan 8.270 nan 0.000 0.437 240 S N -0.161 115.401 115.700 -0.230 0.000 2.402 240 S HA -0.118 4.349 4.470 -0.006 0.000 0.229 240 S C 1.575 175.876 174.600 -0.499 0.000 1.021 240 S CA 0.828 58.832 58.200 -0.326 0.000 0.974 240 S CB -0.283 62.723 63.200 -0.324 0.000 0.800 240 S HN 0.421 nan 8.310 nan 0.000 0.484 241 H N 1.232 119.983 119.070 -0.532 0.000 2.563 241 H HA 0.163 4.715 4.556 -0.006 0.000 0.264 241 H C 1.808 176.756 175.328 -0.634 0.000 0.957 241 H CA 1.439 57.136 56.048 -0.584 0.000 1.173 241 H CB 0.209 29.442 29.762 -0.880 0.000 1.420 241 H HN 0.739 nan 8.280 nan 0.000 0.551 242 T N -2.454 111.722 114.554 -0.631 0.000 3.040 242 T HA 0.126 4.472 4.350 -0.006 0.000 0.250 242 T C 1.670 176.178 174.700 -0.320 0.000 1.058 242 T CA -0.230 61.321 62.100 -0.915 0.000 0.988 242 T CB 0.668 68.840 68.868 -1.161 0.000 0.993 242 T HN 0.096 nan 8.240 nan 0.000 0.519 243 K N 1.118 121.393 120.400 -0.209 0.000 1.975 243 K HA 0.172 4.489 4.320 -0.006 0.000 0.217 243 K C 1.022 177.623 176.600 0.002 0.000 1.037 243 K CA 1.119 57.353 56.287 -0.089 0.000 0.971 243 K CB 0.054 32.490 32.500 -0.106 0.000 0.749 243 K HN 0.487 nan 8.250 nan 0.000 0.444 244 E N 0.000 120.194 120.200 -0.010 0.000 2.725 244 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 244 E CA 0.000 56.416 56.400 0.027 0.000 0.976 244 E CB 0.000 29.708 29.700 0.013 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440