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 1sc8_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 0.000 176.067 176.117 -0.083 0.000 1.063 16 I CA 0.000 61.247 61.300 -0.088 0.000 1.566 16 I CB 0.000 37.909 38.000 -0.152 0.000 1.214 17 I N 4.692 125.235 120.570 -0.045 0.000 2.416 17 I HA 0.488 4.655 4.170 -0.006 0.000 0.288 17 I C 1.314 177.395 176.117 -0.061 0.000 1.051 17 I CA 0.913 62.193 61.300 -0.034 0.000 1.375 17 I CB 0.457 38.458 38.000 0.002 0.000 1.407 17 I HN 0.890 nan 8.210 nan 0.000 0.516 18 G N 4.891 113.644 108.800 -0.079 0.000 2.569 18 G HA2 0.101 4.058 3.960 -0.006 0.000 0.259 18 G HA3 0.101 4.058 3.960 -0.006 0.000 0.259 18 G C 0.363 175.173 174.900 -0.150 0.000 1.263 18 G CA 0.158 45.202 45.100 -0.093 0.000 0.928 18 G HN 1.675 nan 8.290 nan 0.000 0.572 19 G N -1.489 107.235 108.800 -0.128 0.000 2.593 19 G HA2 0.242 4.199 3.960 -0.006 0.000 0.237 19 G HA3 0.242 4.199 3.960 -0.006 0.000 0.237 19 G C -0.253 174.529 174.900 -0.198 0.000 1.312 19 G CA 1.122 46.131 45.100 -0.151 0.000 0.896 19 G HN 1.667 nan 8.290 nan 0.000 0.574 20 E N -1.320 118.746 120.200 -0.223 0.000 2.392 20 E HA 0.609 4.955 4.350 -0.006 0.000 0.269 20 E C -0.989 175.434 176.600 -0.296 0.000 0.924 20 E CA -0.821 55.448 56.400 -0.218 0.000 0.784 20 E CB 1.717 31.363 29.700 -0.089 0.000 1.292 20 E HN 0.330 nan 8.360 nan 0.000 0.447 21 F N 0.783 120.693 119.950 -0.067 0.000 2.399 21 F HA 0.347 4.872 4.527 -0.003 0.000 0.342 21 F C 0.941 176.686 175.800 -0.091 0.000 1.106 21 F CA 0.430 58.381 58.000 -0.082 0.000 1.196 21 F CB 1.636 40.602 39.000 -0.056 0.000 1.163 21 F HN 0.253 nan 8.300 nan 0.000 0.547 22 T N 0.579 115.173 114.554 0.066 0.000 2.778 22 T HA 0.635 4.981 4.350 -0.006 0.000 0.293 22 T C -0.653 174.024 174.700 -0.039 0.000 1.144 22 T CA -0.494 61.594 62.100 -0.021 0.000 1.010 22 T CB 1.425 70.234 68.868 -0.099 0.000 1.325 22 T HN 0.712 nan 8.240 nan 0.000 0.515 23 T N -0.105 114.411 114.554 -0.064 0.000 2.926 23 T HA 0.516 4.862 4.350 -0.006 0.000 0.289 23 T C 1.142 175.781 174.700 -0.101 0.000 1.054 23 T CA -0.672 61.393 62.100 -0.059 0.000 1.015 23 T CB 1.124 69.975 68.868 -0.029 0.000 1.167 23 T HN 0.422 nan 8.240 nan 0.000 0.526 24 I N 0.599 121.128 120.570 -0.067 0.000 2.530 24 I HA -0.048 4.119 4.170 -0.006 0.000 0.257 24 I C 2.243 178.292 176.117 -0.113 0.000 1.179 24 I CA 1.426 62.679 61.300 -0.078 0.000 1.440 24 I CB -0.617 37.398 38.000 0.024 0.000 1.087 24 I HN 0.866 nan 8.210 nan 0.000 0.440 25 E N 0.174 120.327 120.200 -0.079 0.000 2.153 25 E HA -0.199 4.147 4.350 -0.006 0.000 0.194 25 E C 1.510 178.037 176.600 -0.122 0.000 0.988 25 E CA 1.149 57.505 56.400 -0.074 0.000 0.811 25 E CB -0.049 29.628 29.700 -0.038 0.000 0.746 25 E HN 0.585 nan 8.360 nan 0.000 0.466 26 N N 0.080 118.691 118.700 -0.148 0.000 2.422 26 N HA -0.041 4.695 4.740 -0.006 0.000 0.181 26 N C 0.049 175.356 175.510 -0.338 0.000 1.080 26 N CA 0.591 53.542 53.050 -0.166 0.000 0.893 26 N CB 0.588 39.008 38.487 -0.111 0.000 0.973 26 N HN 0.123 nan 8.380 nan 0.000 0.456 27 Q N 0.186 119.697 119.800 -0.482 0.000 2.805 27 Q HA 0.219 4.556 4.340 -0.006 0.000 0.360 27 Q C -1.960 173.486 176.000 -0.925 0.000 0.832 27 Q CA -1.230 54.032 55.803 -0.903 0.000 1.020 27 Q CB 1.272 29.682 28.738 -0.548 0.000 1.444 27 Q HN 0.193 nan 8.270 nan 0.000 0.391 28 P HA -0.152 nan 4.420 nan 0.000 0.222 28 P C 0.553 177.757 177.300 -0.160 0.000 1.142 28 P CA 1.263 64.164 63.100 -0.332 0.000 0.788 28 P CB -0.137 31.481 31.700 -0.137 0.000 0.767 29 W N -2.195 119.181 121.300 0.126 0.000 3.211 29 W HA 0.366 5.023 4.660 -0.004 0.000 0.292 29 W C 0.460 177.059 176.519 0.132 0.000 1.268 29 W CA -1.126 56.283 57.345 0.108 0.000 1.702 29 W CB -1.469 28.041 29.460 0.083 0.000 1.092 29 W HN -0.273 nan 8.180 nan 0.000 0.643 30 F N 3.168 123.024 119.950 -0.156 0.000 2.504 30 F HA 0.492 5.015 4.527 -0.007 0.000 0.369 30 F C 0.293 176.160 175.800 0.110 0.000 1.082 30 F CA -0.894 57.119 58.000 0.021 0.000 1.216 30 F CB 0.533 39.465 39.000 -0.112 0.000 1.108 30 F HN -0.009 nan 8.300 nan 0.000 0.554 31 A N 5.605 128.042 122.820 -0.640 0.000 2.318 31 A HA 0.786 5.102 4.320 -0.006 0.000 0.324 31 A C -0.834 176.460 177.584 -0.483 0.000 1.170 31 A CA -0.383 51.446 52.037 -0.347 0.000 0.810 31 A CB 0.575 19.482 19.000 -0.155 0.000 1.198 31 A HN 1.096 nan 8.150 nan 0.000 0.484 32 A N 3.137 125.998 122.820 0.069 0.000 2.260 32 A HA 0.667 4.984 4.320 -0.006 0.000 0.308 32 A C -0.352 177.384 177.584 0.254 0.000 1.254 32 A CA -0.306 51.940 52.037 0.348 0.000 0.874 32 A CB -0.103 19.348 19.000 0.752 0.000 1.153 32 A HN 0.737 nan 8.150 nan 0.000 0.527 33 I N 2.739 123.259 120.570 -0.083 0.000 2.354 33 I HA 0.412 4.579 4.170 -0.006 0.000 0.292 33 I C -0.929 175.054 176.117 -0.222 0.000 0.989 33 I CA -0.370 60.914 61.300 -0.025 0.000 1.188 33 I CB 1.066 39.060 38.000 -0.011 0.000 1.342 33 I HN 0.663 nan 8.210 nan 0.000 0.457 34 Y N 4.420 124.836 120.300 0.194 0.000 2.598 34 Y HA 0.656 5.203 4.550 -0.005 0.000 0.340 34 Y C -0.022 176.014 175.900 0.227 0.000 1.038 34 Y CA -0.954 57.263 58.100 0.195 0.000 1.100 34 Y CB 1.887 40.495 38.460 0.246 0.000 1.281 34 Y HN 0.429 nan 8.280 nan 0.000 0.488 35 R N 1.465 122.145 120.500 0.300 0.000 2.561 35 R HA 0.486 4.822 4.340 -0.006 0.000 0.297 35 R C -1.086 175.237 176.300 0.038 0.000 0.969 35 R CA -0.795 55.339 56.100 0.056 0.000 0.879 35 R CB 1.150 31.440 30.300 -0.017 0.000 1.178 35 R HN 0.762 nan 8.270 nan 0.000 0.445 36 R N 1.791 122.268 120.500 -0.040 0.000 2.490 36 R HA 0.113 4.449 4.340 -0.006 0.000 0.280 36 R C -0.201 176.079 176.300 -0.034 0.000 1.077 36 R CA 0.172 56.263 56.100 -0.016 0.000 1.065 36 R CB 1.088 31.370 30.300 -0.031 0.000 1.003 36 R HN 0.961 nan 8.270 nan 0.000 0.470 37 S N 0.111 115.820 115.700 0.014 0.000 4.653 37 S HA -0.160 4.306 4.470 -0.006 0.000 0.612 37 S C -0.018 174.607 174.600 0.043 0.000 1.021 37 S CA -0.304 57.911 58.200 0.026 0.000 1.191 37 S CB -0.458 62.758 63.200 0.028 0.000 2.262 37 S HN 0.354 nan 8.310 nan 0.000 0.325 38 V N 5.316 125.264 119.914 0.057 0.000 2.394 38 V HA 0.713 4.830 4.120 -0.006 0.000 0.282 38 V C 0.876 177.084 176.094 0.189 0.000 1.031 38 V CA 0.035 62.398 62.300 0.105 0.000 0.881 38 V CB 1.408 33.272 31.823 0.068 0.000 0.982 38 V HN 1.207 nan 8.190 nan 0.000 0.451 39 T N 1.866 116.563 114.554 0.238 0.000 2.912 39 T HA 0.585 4.931 4.350 -0.006 0.000 0.288 39 T C -0.694 174.234 174.700 0.380 0.000 1.030 39 T CA -0.647 61.624 62.100 0.284 0.000 1.020 39 T CB 1.398 70.371 68.868 0.175 0.000 1.056 39 T HN 0.404 nan 8.240 nan 0.000 0.480 40 Y N 2.023 122.446 120.300 0.206 0.000 2.411 40 Y HA 0.412 4.959 4.550 -0.006 0.000 0.333 40 Y C 0.574 176.504 175.900 0.051 0.000 1.186 40 Y CA -0.008 58.050 58.100 -0.070 0.000 1.381 40 Y CB 0.598 39.005 38.460 -0.089 0.000 1.273 40 Y HN 0.522 nan 8.280 nan 0.000 0.546 41 V N 3.006 122.535 119.914 -0.641 0.000 2.870 41 V HA 0.134 4.250 4.120 -0.006 0.000 0.232 41 V C 0.001 175.757 176.094 -0.562 0.000 1.161 41 V CA 0.452 62.531 62.300 -0.369 0.000 1.204 41 V CB 0.539 32.280 31.823 -0.137 0.000 1.003 41 V HN 0.825 nan 8.190 nan 0.000 0.499 42 c N -1.265 116.853 118.600 -0.803 0.000 3.321 42 c HA 0.707 5.273 4.570 -0.006 0.000 0.329 42 c C 0.541 174.429 174.090 -0.337 0.000 1.394 42 c CA -0.664 55.367 56.329 -0.497 0.000 1.291 42 c CB 0.966 43.212 42.510 -0.440 0.000 1.606 42 c HN 0.579 nan 8.230 nan 0.000 0.463 43 G N -0.227 108.555 108.800 -0.029 0.000 2.547 43 G HA2 0.702 4.659 3.960 -0.006 0.000 0.291 43 G HA3 0.702 4.659 3.960 -0.006 0.000 0.291 43 G C -0.152 174.659 174.900 -0.149 0.000 1.211 43 G CA 0.397 45.496 45.100 -0.003 0.000 0.950 43 G HN 1.403 nan 8.290 nan 0.000 0.504 44 G N -1.842 106.771 108.800 -0.312 0.000 2.600 44 G HA2 0.555 4.512 3.960 -0.006 0.000 0.293 44 G HA3 0.555 4.512 3.960 -0.006 0.000 0.293 44 G C -1.393 173.438 174.900 -0.114 0.000 1.408 44 G CA -0.307 44.707 45.100 -0.143 0.000 0.782 44 G HN 0.893 nan 8.290 nan 0.000 0.482 45 S N -0.780 114.931 115.700 0.019 0.000 2.575 45 S HA 0.457 4.923 4.470 -0.006 0.000 0.278 45 S C -1.084 173.583 174.600 0.111 0.000 1.139 45 S CA -0.476 57.803 58.200 0.132 0.000 0.954 45 S CB 1.738 65.035 63.200 0.161 0.000 1.054 45 S HN 0.772 nan 8.310 nan 0.000 0.483 46 L N 5.180 126.495 121.223 0.153 0.000 2.325 46 L HA 0.445 4.781 4.340 -0.006 0.000 0.284 46 L C 0.653 177.597 176.870 0.124 0.000 1.089 46 L CA 0.214 55.121 54.840 0.112 0.000 0.836 46 L CB -0.052 42.070 42.059 0.106 0.000 1.184 46 L HN 0.816 nan 8.230 nan 0.000 0.444 47 I N 1.106 121.739 120.570 0.105 0.000 3.941 47 I HA 0.356 4.522 4.170 -0.006 0.000 0.321 47 I C 0.314 176.483 176.117 0.087 0.000 1.284 47 I CA 0.197 61.544 61.300 0.079 0.000 1.226 47 I CB -0.042 37.994 38.000 0.060 0.000 1.045 47 I HN 0.603 nan 8.210 nan 0.000 0.420 48 S N -0.893 114.880 115.700 0.122 0.000 2.567 48 S HA 0.472 4.938 4.470 -0.006 0.000 0.270 48 S C -2.523 172.138 174.600 0.101 0.000 1.152 48 S CA -0.865 57.411 58.200 0.128 0.000 0.835 48 S CB 1.409 64.721 63.200 0.186 0.000 1.115 48 S HN -0.232 nan 8.310 nan 0.000 0.459 49 P HA -0.050 nan 4.420 nan 0.000 0.217 49 P C 0.773 178.027 177.300 -0.077 0.000 1.151 49 P CA 1.513 64.619 63.100 0.009 0.000 0.849 49 P CB -0.122 31.597 31.700 0.031 0.000 0.787 50 c N -4.959 113.607 118.600 -0.056 0.000 2.906 50 c HA 0.253 4.819 4.570 -0.006 0.000 0.274 50 c C 0.243 174.028 174.090 -0.509 0.000 1.257 50 c CA -0.625 55.529 56.329 -0.292 0.000 1.695 50 c CB -1.569 40.740 42.510 -0.335 0.000 1.958 50 c HN 0.200 nan 8.230 nan 0.000 0.619 51 W N -0.332 120.908 121.300 -0.100 0.000 2.785 51 W HA 0.637 5.293 4.660 -0.006 0.000 0.333 51 W C -0.819 175.650 176.519 -0.083 0.000 1.062 51 W CA -0.561 56.732 57.345 -0.087 0.000 1.233 51 W CB 0.996 30.424 29.460 -0.054 0.000 1.413 51 W HN -0.367 nan 8.180 nan 0.000 0.489 52 V N 4.882 124.894 119.914 0.163 0.000 2.604 52 V HA 0.474 4.590 4.120 -0.006 0.000 0.305 52 V C -0.489 175.679 176.094 0.124 0.000 1.043 52 V CA -1.177 61.172 62.300 0.082 0.000 0.888 52 V CB 1.856 33.668 31.823 -0.018 0.000 0.995 52 V HN 0.533 nan 8.190 nan 0.000 0.429 53 I N 3.309 123.941 120.570 0.102 0.000 2.460 53 I HA 0.718 4.884 4.170 -0.006 0.000 0.298 53 I C 0.175 176.336 176.117 0.073 0.000 0.989 53 I CA 0.596 61.959 61.300 0.105 0.000 1.173 53 I CB 1.876 39.933 38.000 0.096 0.000 1.338 53 I HN 0.771 nan 8.210 nan 0.000 0.456 54 S N 4.433 120.181 115.700 0.081 0.000 3.341 54 S HA 0.839 5.306 4.470 -0.006 0.000 0.326 54 S C -1.367 173.243 174.600 0.017 0.000 1.178 54 S CA -0.172 58.064 58.200 0.060 0.000 1.002 54 S CB 1.221 64.507 63.200 0.144 0.000 1.385 54 S HN 0.791 nan 8.310 nan 0.000 0.710 55 A N 0.781 123.568 122.820 -0.054 0.000 2.342 55 A HA 0.617 4.933 4.320 -0.006 0.000 0.323 55 A C 0.720 178.190 177.584 -0.189 0.000 1.125 55 A CA -0.224 51.720 52.037 -0.155 0.000 0.785 55 A CB 0.896 19.735 19.000 -0.269 0.000 1.221 55 A HN 0.686 nan 8.150 nan 0.000 0.463 56 T N 1.011 115.479 114.554 -0.143 0.000 2.788 56 T HA -0.145 4.201 4.350 -0.006 0.000 0.268 56 T C 1.700 176.152 174.700 -0.412 0.000 1.044 56 T CA 1.992 63.989 62.100 -0.172 0.000 1.139 56 T CB -0.469 68.261 68.868 -0.231 0.000 0.867 56 T HN 0.884 nan 8.240 nan 0.000 0.454 57 H N -0.409 118.354 119.070 -0.512 0.000 2.543 57 H HA 0.001 4.553 4.556 -0.006 0.000 0.286 57 H C 1.756 176.869 175.328 -0.359 0.000 1.037 57 H CA 0.855 56.639 56.048 -0.440 0.000 1.250 57 H CB -0.880 28.816 29.762 -0.110 0.000 1.373 57 H HN 0.379 nan 8.280 nan 0.000 0.580 58 c N 0.468 118.512 118.600 -0.928 0.000 2.468 58 c HA 0.142 4.708 4.570 -0.006 0.000 0.277 58 c C 0.720 174.220 174.090 -0.982 0.000 1.400 58 c CA -0.060 55.615 56.329 -1.090 0.000 1.770 58 c CB -0.998 40.546 42.510 -1.610 0.000 1.905 58 c HN 0.348 nan 8.230 nan 0.000 0.519 59 F N 0.255 120.076 119.950 -0.216 0.000 2.661 59 F HA 0.562 5.085 4.527 -0.007 0.000 0.347 59 F C -1.621 174.151 175.800 -0.047 0.000 1.086 59 F CA -1.744 56.175 58.000 -0.135 0.000 1.016 59 F CB -0.475 38.355 39.000 -0.282 0.000 1.368 59 F HN -0.244 nan 8.300 nan 0.000 0.505 60 P HA 0.223 nan 4.420 nan 0.000 0.342 60 P C -0.505 176.898 177.300 0.172 0.000 1.328 60 P CA -0.250 62.955 63.100 0.175 0.000 1.283 60 P CB 0.929 32.697 31.700 0.115 0.000 1.646 61 K N 0.842 121.353 120.400 0.184 0.000 2.191 61 K HA 0.057 4.373 4.320 -0.006 0.000 0.237 61 K C 0.801 177.513 176.600 0.187 0.000 1.053 61 K CA -0.201 56.161 56.287 0.124 0.000 0.899 61 K CB 0.318 32.849 32.500 0.052 0.000 1.159 61 K HN -0.221 nan 8.250 nan 0.000 0.507 62 E N -0.086 120.143 120.200 0.048 0.000 3.520 62 E HA -0.311 4.035 4.350 -0.006 0.000 0.263 62 E C 0.222 176.799 176.600 -0.039 0.000 0.708 62 E CA 1.919 58.323 56.400 0.006 0.000 0.884 62 E CB -0.645 29.052 29.700 -0.005 0.000 1.469 62 E HN 0.613 nan 8.360 nan 0.000 0.446 63 D N -1.072 119.251 120.400 -0.128 0.000 2.349 63 D HA 0.053 4.690 4.640 -0.006 0.000 0.214 63 D C 0.193 176.239 176.300 -0.423 0.000 1.063 63 D CA 0.235 54.066 54.000 -0.281 0.000 0.847 63 D CB 0.076 40.654 40.800 -0.370 0.000 0.933 63 D HN 0.240 nan 8.370 nan 0.000 0.513 64 Y N 0.117 120.445 120.300 0.047 0.000 2.457 64 Y HA 0.509 5.055 4.550 -0.006 0.000 0.333 64 Y C 0.507 176.449 175.900 0.070 0.000 1.119 64 Y CA -0.755 57.390 58.100 0.074 0.000 1.143 64 Y CB 1.818 40.303 38.460 0.041 0.000 1.230 64 Y HN -0.328 nan 8.280 nan 0.000 0.469 65 I N 2.445 123.195 120.570 0.300 0.000 2.533 65 I HA 0.400 4.566 4.170 -0.006 0.000 0.290 65 I C -1.329 174.960 176.117 0.286 0.000 1.056 65 I CA -0.951 60.473 61.300 0.207 0.000 1.057 65 I CB 1.950 40.054 38.000 0.174 0.000 1.240 65 I HN 0.212 nan 8.210 nan 0.000 0.423 66 V N 6.231 126.247 119.914 0.169 0.000 2.459 66 V HA 0.414 4.530 4.120 -0.006 0.000 0.295 66 V C -1.119 175.085 176.094 0.182 0.000 1.029 66 V CA -0.593 61.836 62.300 0.214 0.000 0.874 66 V CB 1.787 33.680 31.823 0.117 0.000 0.985 66 V HN 0.423 nan 8.190 nan 0.000 0.438 67 Y N 4.586 125.089 120.300 0.339 0.000 2.364 67 Y HA 0.695 5.242 4.550 -0.006 0.000 0.340 67 Y C -0.091 175.984 175.900 0.292 0.000 0.975 67 Y CA -0.510 57.792 58.100 0.336 0.000 1.089 67 Y CB 1.862 40.545 38.460 0.371 0.000 1.192 67 Y HN 0.423 nan 8.280 nan 0.000 0.454 68 L N 1.664 123.156 121.223 0.448 0.000 2.341 68 L HA 0.640 4.976 4.340 -0.006 0.000 0.267 68 L C 0.678 177.738 176.870 0.316 0.000 1.009 68 L CA -0.929 54.105 54.840 0.322 0.000 0.819 68 L CB 2.072 44.288 42.059 0.261 0.000 1.323 68 L HN 0.875 nan 8.230 nan 0.000 0.425 69 G N 1.469 110.414 108.800 0.241 0.000 2.221 69 G HA2 -0.292 3.665 3.960 -0.006 0.000 0.265 69 G HA3 -0.292 3.665 3.960 -0.006 0.000 0.265 69 G C -0.050 174.975 174.900 0.208 0.000 1.041 69 G CA 0.331 45.545 45.100 0.190 0.000 0.807 69 G HN 0.621 nan 8.290 nan 0.000 0.502 70 R N -0.463 120.201 120.500 0.275 0.000 2.437 70 R HA 0.666 5.002 4.340 -0.006 0.000 0.310 70 R C 1.136 177.619 176.300 0.306 0.000 0.955 70 R CA -0.032 56.230 56.100 0.269 0.000 0.851 70 R CB 1.010 31.497 30.300 0.312 0.000 1.161 70 R HN 0.036 nan 8.270 nan 0.000 0.446 71 S N 2.891 118.724 115.700 0.221 0.000 2.497 71 S HA 0.246 4.712 4.470 -0.006 0.000 0.218 71 S C 0.126 174.934 174.600 0.346 0.000 1.023 71 S CA 0.065 58.389 58.200 0.206 0.000 0.913 71 S CB 0.274 63.527 63.200 0.088 0.000 0.800 71 S HN 0.528 nan 8.310 nan 0.000 0.505 72 R N 0.384 121.041 120.500 0.261 0.000 2.711 72 R HA 0.440 4.776 4.340 -0.006 0.000 0.284 72 R C 0.559 176.769 176.300 -0.149 0.000 0.968 72 R CA -0.542 55.641 56.100 0.139 0.000 0.924 72 R CB 1.221 31.538 30.300 0.029 0.000 1.162 72 R HN 0.053 nan 8.270 nan 0.000 0.465 73 L N 1.247 122.215 121.223 -0.425 0.000 1.976 73 L HA -0.118 4.219 4.340 -0.006 0.000 0.209 73 L C 0.581 177.331 176.870 -0.200 0.000 1.071 73 L CA 1.575 56.041 54.840 -0.623 0.000 0.746 73 L CB 0.047 41.767 42.059 -0.565 0.000 0.890 73 L HN 0.640 nan 8.230 nan 0.000 0.432 74 N N -0.230 118.387 118.700 -0.138 0.000 2.275 74 N HA 0.089 4.825 4.740 -0.006 0.000 0.236 74 N C -0.593 174.851 175.510 -0.110 0.000 1.154 74 N CA 0.199 53.190 53.050 -0.099 0.000 0.866 74 N CB 0.830 39.285 38.487 -0.053 0.000 1.093 74 N HN 0.252 nan 8.380 nan 0.000 0.515 75 S N -0.747 114.879 115.700 -0.122 0.000 2.618 75 S HA 0.458 4.924 4.470 -0.006 0.000 0.277 75 S C -0.632 173.898 174.600 -0.116 0.000 1.138 75 S CA -0.987 57.153 58.200 -0.100 0.000 0.844 75 S CB 1.967 65.129 63.200 -0.063 0.000 1.127 75 S HN -0.078 nan 8.310 nan 0.000 0.474 76 N N 0.838 119.485 118.700 -0.089 0.000 2.445 76 N HA 0.498 5.235 4.740 -0.006 0.000 0.264 76 N C -0.733 174.763 175.510 -0.022 0.000 1.227 76 N CA 0.045 53.053 53.050 -0.069 0.000 0.963 76 N CB 1.085 39.551 38.487 -0.035 0.000 1.188 76 N HN 0.714 nan 8.380 nan 0.000 0.491 77 T N 0.451 115.011 114.554 0.009 0.000 2.886 77 T HA 0.183 4.529 4.350 -0.006 0.000 0.292 77 T C -0.312 174.415 174.700 0.045 0.000 1.012 77 T CA -0.824 61.296 62.100 0.033 0.000 0.982 77 T CB 1.515 70.420 68.868 0.061 0.000 1.018 77 T HN 0.394 nan 8.240 nan 0.000 0.451 78 Q N 1.325 121.146 119.800 0.034 0.000 2.300 78 Q HA 0.432 4.768 4.340 -0.006 0.000 0.280 78 Q C 1.091 177.120 176.000 0.049 0.000 1.033 78 Q CA 0.315 56.139 55.803 0.035 0.000 0.903 78 Q CB 0.146 28.898 28.738 0.024 0.000 1.195 78 Q HN 1.000 nan 8.270 nan 0.000 0.386 79 G N 1.668 110.499 108.800 0.053 0.000 2.234 79 G HA2 -0.344 3.612 3.960 -0.006 0.000 0.235 79 G HA3 -0.344 3.612 3.960 -0.006 0.000 0.235 79 G C 0.029 174.985 174.900 0.094 0.000 0.997 79 G CA 0.163 45.301 45.100 0.064 0.000 0.623 79 G HN 0.971 nan 8.290 nan 0.000 0.514 80 E N 0.928 121.198 120.200 0.118 0.000 2.438 80 E HA 0.450 4.796 4.350 -0.006 0.000 0.261 80 E C 0.077 176.773 176.600 0.161 0.000 1.103 80 E CA 0.102 56.613 56.400 0.185 0.000 0.959 80 E CB 0.361 30.203 29.700 0.236 0.000 0.958 80 E HN 0.191 nan 8.360 nan 0.000 0.447 81 M N 1.440 121.159 119.600 0.197 0.000 2.386 81 M HA 0.314 4.790 4.480 -0.006 0.000 0.293 81 M C -0.706 175.501 176.300 -0.155 0.000 1.120 81 M CA -0.723 54.578 55.300 0.001 0.000 0.909 81 M CB 1.845 34.478 32.600 0.055 0.000 1.661 81 M HN 0.625 nan 8.290 nan 0.000 0.452 82 K N 1.877 121.978 120.400 -0.498 0.000 2.159 82 K HA 0.769 5.085 4.320 -0.006 0.000 0.266 82 K C -1.786 174.342 176.600 -0.787 0.000 0.975 82 K CA -0.124 55.742 56.287 -0.700 0.000 0.865 82 K CB 1.127 33.283 32.500 -0.573 0.000 1.087 82 K HN 0.484 nan 8.250 nan 0.000 0.446 83 F N 1.351 121.132 119.950 -0.282 0.000 2.599 83 F HA 0.336 4.860 4.527 -0.005 0.000 0.311 83 F C 0.116 175.839 175.800 -0.129 0.000 1.076 83 F CA -0.928 56.975 58.000 -0.161 0.000 0.937 83 F CB 1.883 40.810 39.000 -0.122 0.000 1.282 83 F HN 0.384 nan 8.300 nan 0.000 0.460 84 E N 0.853 121.109 120.200 0.094 0.000 2.232 84 E HA 0.478 4.825 4.350 -0.006 0.000 0.265 84 E C -1.062 175.558 176.600 0.033 0.000 1.001 84 E CA -0.789 55.634 56.400 0.038 0.000 0.870 84 E CB 2.497 32.198 29.700 0.001 0.000 1.175 84 E HN 0.222 nan 8.360 nan 0.000 0.407 85 V N 2.061 121.982 119.914 0.011 0.000 2.348 85 V HA 0.030 4.146 4.120 -0.006 0.000 0.270 85 V C 1.456 177.511 176.094 -0.065 0.000 1.037 85 V CA 0.038 62.310 62.300 -0.046 0.000 0.872 85 V CB 1.004 32.804 31.823 -0.038 0.000 1.002 85 V HN 0.724 nan 8.190 nan 0.000 0.464 86 E N 4.528 124.657 120.200 -0.118 0.000 2.158 86 E HA -0.027 4.319 4.350 -0.006 0.000 0.191 86 E C 0.713 177.250 176.600 -0.105 0.000 0.982 86 E CA 0.563 56.896 56.400 -0.113 0.000 0.823 86 E CB 0.306 29.910 29.700 -0.159 0.000 0.766 86 E HN 0.790 nan 8.360 nan 0.000 0.468 87 N N -0.423 118.193 118.700 -0.141 0.000 2.452 87 N HA 0.180 4.916 4.740 -0.006 0.000 0.277 87 N C -2.158 173.301 175.510 -0.086 0.000 1.078 87 N CA -0.553 52.447 53.050 -0.083 0.000 0.947 87 N CB 1.258 39.715 38.487 -0.050 0.000 1.655 87 N HN -0.047 nan 8.380 nan 0.000 0.490 88 L N 5.531 126.710 121.223 -0.072 0.000 2.276 88 L HA 0.587 4.923 4.340 -0.006 0.000 0.286 88 L C -1.206 175.637 176.870 -0.045 0.000 1.024 88 L CA -0.361 54.395 54.840 -0.139 0.000 0.826 88 L CB 0.788 42.715 42.059 -0.220 0.000 1.211 88 L HN 0.490 nan 8.230 nan 0.000 0.422 89 I N 6.558 127.132 120.570 0.007 0.000 2.306 89 I HA 0.289 4.455 4.170 -0.006 0.000 0.288 89 I C -0.456 175.744 176.117 0.139 0.000 1.036 89 I CA -0.345 60.991 61.300 0.060 0.000 1.221 89 I CB 0.773 38.778 38.000 0.008 0.000 1.385 89 I HN 0.457 nan 8.210 nan 0.000 0.472 90 L N 5.314 126.618 121.223 0.135 0.000 2.360 90 L HA 0.404 4.740 4.340 -0.006 0.000 0.271 90 L C 0.058 177.073 176.870 0.242 0.000 1.057 90 L CA -0.866 54.070 54.840 0.161 0.000 0.803 90 L CB 1.127 43.248 42.059 0.103 0.000 1.207 90 L HN 0.507 nan 8.230 nan 0.000 0.445 91 H N 1.153 120.268 119.070 0.076 0.000 2.683 91 H HA 0.019 4.571 4.556 -0.006 0.000 0.339 91 H C 0.677 176.088 175.328 0.139 0.000 1.081 91 H CA 0.290 56.346 56.048 0.013 0.000 1.432 91 H CB 1.117 30.680 29.762 -0.331 0.000 1.462 91 H HN 0.481 nan 8.280 nan 0.000 0.557 92 K N 2.391 122.852 120.400 0.102 0.000 2.296 92 K HA -0.062 4.254 4.320 -0.006 0.000 0.200 92 K C 0.006 176.764 176.600 0.263 0.000 1.048 92 K CA 0.998 57.398 56.287 0.187 0.000 0.966 92 K CB 0.442 33.021 32.500 0.132 0.000 0.754 92 K HN 0.666 nan 8.250 nan 0.000 0.466 93 D N 0.165 120.832 120.400 0.445 0.000 2.427 93 D HA -0.048 4.588 4.640 -0.006 0.000 0.224 93 D C -0.603 175.819 176.300 0.203 0.000 1.157 93 D CA -0.142 54.031 54.000 0.288 0.000 0.828 93 D CB -0.113 40.846 40.800 0.264 0.000 0.974 93 D HN 0.195 nan 8.370 nan 0.000 0.498 94 Y N 2.700 123.095 120.300 0.159 0.000 2.511 94 Y HA 0.214 4.760 4.550 -0.006 0.000 0.332 94 Y C 0.210 176.153 175.900 0.071 0.000 1.177 94 Y CA -0.349 57.804 58.100 0.089 0.000 1.422 94 Y CB 0.532 39.050 38.460 0.096 0.000 1.271 94 Y HN -0.099 nan 8.280 nan 0.000 0.550 95 S N 4.086 119.191 115.700 -0.992 0.000 2.547 95 S HA 0.896 5.362 4.470 -0.006 0.000 0.270 95 S C -1.371 172.755 174.600 -0.790 0.000 1.150 95 S CA -0.585 57.188 58.200 -0.712 0.000 0.850 95 S CB 1.070 64.097 63.200 -0.288 0.000 1.118 95 S HN 1.197 nan 8.310 nan 0.000 0.461 96 A N 1.814 124.284 122.820 -0.583 0.000 2.386 96 A HA 0.806 5.122 4.320 -0.006 0.000 0.308 96 A C 1.006 178.333 177.584 -0.429 0.000 1.128 96 A CA -1.208 50.437 52.037 -0.653 0.000 0.789 96 A CB 0.463 19.061 19.000 -0.671 0.000 1.325 96 A HN 1.032 nan 8.150 nan 0.000 0.437 97 L N 0.670 121.651 121.223 -0.405 0.000 2.082 97 L HA -0.278 4.058 4.340 -0.006 0.000 0.223 97 L C 1.898 178.011 176.870 -1.261 0.000 1.086 97 L CA 1.803 56.303 54.840 -0.568 0.000 0.793 97 L CB -0.780 41.050 42.059 -0.381 0.000 0.896 97 L HN 0.819 nan 8.230 nan 0.000 0.441 98 A N -0.404 121.534 122.820 -1.470 0.000 2.498 98 A HA 0.108 4.425 4.320 -0.006 0.000 0.239 98 A C -0.204 176.537 177.584 -1.405 0.000 1.068 98 A CA 0.135 51.050 52.037 -1.870 0.000 0.766 98 A CB -0.162 18.198 19.000 -1.067 0.000 1.003 98 A HN 0.305 nan 8.150 nan 0.000 0.497 99 H N 2.224 120.516 119.070 -1.296 0.000 2.587 99 H HA 0.262 4.815 4.556 -0.006 0.000 0.325 99 H C -0.672 174.354 175.328 -0.503 0.000 1.012 99 H CA -0.429 55.226 56.048 -0.654 0.000 1.213 99 H CB 0.839 30.433 29.762 -0.279 0.000 1.431 99 H HN 0.754 nan 8.280 nan 0.000 0.492 100 H N 2.969 121.897 119.070 -0.238 0.000 2.467 100 H HA 0.046 4.598 4.556 -0.006 0.000 0.331 100 H C 0.556 175.844 175.328 -0.066 0.000 1.120 100 H CA -0.483 55.494 56.048 -0.119 0.000 1.270 100 H CB 1.086 30.744 29.762 -0.173 0.000 1.466 100 H HN 0.703 nan 8.280 nan 0.000 0.504 101 N N 1.687 120.439 118.700 0.087 0.000 2.725 101 N HA -0.206 4.530 4.740 -0.006 0.000 0.251 101 N C -0.553 174.888 175.510 -0.116 0.000 1.031 101 N CA 0.625 53.595 53.050 -0.133 0.000 0.720 101 N CB -0.963 37.278 38.487 -0.410 0.000 0.930 101 N HN 0.634 nan 8.380 nan 0.000 0.543 102 D N 1.132 121.534 120.400 0.003 0.000 2.508 102 D HA 0.434 5.071 4.640 -0.006 0.000 0.224 102 D C 0.035 176.236 176.300 -0.165 0.000 1.171 102 D CA 0.080 54.142 54.000 0.102 0.000 1.006 102 D CB -0.182 40.766 40.800 0.246 0.000 1.073 102 D HN 0.478 nan 8.370 nan 0.000 0.513 103 I N 0.976 121.381 120.570 -0.275 0.000 2.775 103 I HA 0.657 4.823 4.170 -0.006 0.000 0.295 103 I C -1.855 174.157 176.117 -0.176 0.000 1.287 103 I CA -0.565 60.536 61.300 -0.332 0.000 1.029 103 I CB 1.729 39.300 38.000 -0.714 0.000 1.282 103 I HN 0.259 nan 8.210 nan 0.000 0.426 104 A N 7.097 129.931 122.820 0.022 0.000 2.594 104 A HA 0.809 5.125 4.320 -0.006 0.000 0.295 104 A C -2.143 175.575 177.584 0.223 0.000 1.071 104 A CA -0.526 51.621 52.037 0.184 0.000 0.685 104 A CB 1.742 20.845 19.000 0.172 0.000 1.285 104 A HN 0.613 nan 8.150 nan 0.000 0.405 105 L N 1.197 122.565 121.223 0.243 0.000 2.341 105 L HA 0.604 4.940 4.340 -0.006 0.000 0.278 105 L C -1.391 175.576 176.870 0.162 0.000 1.005 105 L CA -0.699 54.276 54.840 0.225 0.000 0.818 105 L CB 1.765 43.936 42.059 0.186 0.000 1.259 105 L HN 0.575 nan 8.230 nan 0.000 0.418 106 L N 4.129 125.428 121.223 0.127 0.000 2.342 106 L HA 0.400 4.736 4.340 -0.006 0.000 0.276 106 L C -0.096 176.687 176.870 -0.144 0.000 0.997 106 L CA -0.117 54.681 54.840 -0.071 0.000 0.838 106 L CB 1.513 43.458 42.059 -0.192 0.000 1.224 106 L HN 0.403 nan 8.230 nan 0.000 0.416 107 K N 4.808 124.964 120.400 -0.406 0.000 2.297 107 K HA 0.602 4.918 4.320 -0.006 0.000 0.286 107 K C -0.493 175.804 176.600 -0.505 0.000 1.053 107 K CA -0.406 55.330 56.287 -0.918 0.000 0.940 107 K CB 0.728 32.449 32.500 -1.297 0.000 1.019 107 K HN 0.665 nan 8.250 nan 0.000 0.475 108 I N 1.269 121.554 120.570 -0.475 0.000 2.750 108 I HA 0.668 4.834 4.170 -0.006 0.000 0.308 108 I C -0.710 175.313 176.117 -0.155 0.000 1.016 108 I CA -1.119 60.014 61.300 -0.278 0.000 1.098 108 I CB 1.946 39.712 38.000 -0.388 0.000 1.279 108 I HN 0.738 nan 8.210 nan 0.000 0.454 109 R N 1.895 122.451 120.500 0.094 0.000 2.728 109 R HA 0.533 4.869 4.340 -0.006 0.000 0.274 109 R C -1.095 175.345 176.300 0.234 0.000 1.030 109 R CA -1.097 55.109 56.100 0.176 0.000 0.876 109 R CB 0.840 31.148 30.300 0.013 0.000 1.259 109 R HN 0.702 nan 8.270 nan 0.000 0.468 110 R N -0.065 120.454 120.500 0.032 0.000 2.241 110 R HA -0.231 4.106 4.340 -0.006 0.000 0.315 110 R C -0.170 176.221 176.300 0.152 0.000 0.981 110 R CA 1.261 57.399 56.100 0.064 0.000 1.025 110 R CB -0.585 29.749 30.300 0.056 0.000 0.771 110 R HN 0.640 nan 8.270 nan 0.000 0.428 111 c N 0.092 118.763 118.600 0.119 0.000 2.596 111 c HA 0.588 5.154 4.570 -0.006 0.000 0.372 111 c C 1.074 175.285 174.090 0.202 0.000 1.881 111 c CA -0.309 56.079 56.329 0.098 0.000 1.902 111 c CB 0.721 43.211 42.510 -0.033 0.000 1.922 111 c HN 0.863 nan 8.230 nan 0.000 0.495 112 A N 0.760 123.583 122.820 0.005 0.000 2.445 112 A HA 0.394 4.711 4.320 -0.006 0.000 0.242 112 A C -0.293 177.367 177.584 0.128 0.000 1.075 112 A CA 0.321 52.426 52.037 0.113 0.000 0.777 112 A CB 0.112 19.061 19.000 -0.085 0.000 1.013 112 A HN 0.764 nan 8.150 nan 0.000 0.493 113 Q N 1.335 121.232 119.800 0.162 0.000 2.333 113 Q HA 0.394 4.730 4.340 -0.006 0.000 0.265 113 Q C -2.509 173.550 176.000 0.098 0.000 0.989 113 Q CA -1.862 54.006 55.803 0.109 0.000 0.842 113 Q CB 1.116 29.913 28.738 0.097 0.000 1.262 113 Q HN 0.457 nan 8.270 nan 0.000 0.451 114 P HA 0.023 nan 4.420 nan 0.000 0.264 114 P C -0.410 176.934 177.300 0.072 0.000 1.193 114 P CA 0.408 63.554 63.100 0.078 0.000 0.763 114 P CB 0.750 32.492 31.700 0.069 0.000 0.810 115 S N 2.115 117.859 115.700 0.074 0.000 2.903 115 S HA 0.440 4.906 4.470 -0.006 0.000 0.314 115 S C 0.865 175.500 174.600 0.059 0.000 1.177 115 S CA -0.831 57.407 58.200 0.064 0.000 0.859 115 S CB 1.433 64.673 63.200 0.068 0.000 1.265 115 S HN 0.301 nan 8.310 nan 0.000 0.584 116 R N -0.038 120.490 120.500 0.048 0.000 2.200 116 R HA 0.071 4.407 4.340 -0.006 0.000 0.208 116 R C 1.433 177.751 176.300 0.030 0.000 1.033 116 R CA 1.633 57.755 56.100 0.038 0.000 1.000 116 R CB -0.437 29.881 30.300 0.030 0.000 0.906 116 R HN 0.859 nan 8.270 nan 0.000 0.462 117 T N -2.530 112.048 114.554 0.040 0.000 3.054 117 T HA 0.340 4.686 4.350 -0.006 0.000 0.255 117 T C 0.537 175.269 174.700 0.053 0.000 1.035 117 T CA -0.263 61.858 62.100 0.035 0.000 0.941 117 T CB 0.176 69.075 68.868 0.052 0.000 1.026 117 T HN 0.003 nan 8.240 nan 0.000 0.533 118 I N 1.466 122.079 120.570 0.071 0.000 2.531 118 I HA 0.426 4.593 4.170 -0.006 0.000 0.283 118 I C -1.050 175.131 176.117 0.107 0.000 1.083 118 I CA -0.667 60.690 61.300 0.096 0.000 1.071 118 I CB 1.920 39.993 38.000 0.122 0.000 1.210 118 I HN 0.096 nan 8.210 nan 0.000 0.450 119 Q N 2.951 122.834 119.800 0.139 0.000 2.501 119 Q HA 0.522 4.859 4.340 -0.006 0.000 0.288 119 Q C -0.611 175.537 176.000 0.246 0.000 1.051 119 Q CA -1.046 54.865 55.803 0.179 0.000 0.788 119 Q CB 3.006 31.867 28.738 0.205 0.000 1.469 119 Q HN 0.674 nan 8.270 nan 0.000 0.416 120 T N -1.525 113.148 114.554 0.198 0.000 2.899 120 T HA 0.642 4.988 4.350 -0.006 0.000 0.284 120 T C -0.311 174.490 174.700 0.168 0.000 1.004 120 T CA -0.598 61.608 62.100 0.176 0.000 1.043 120 T CB 0.820 69.749 68.868 0.101 0.000 1.013 120 T HN 0.424 nan 8.240 nan 0.000 0.518 121 I N 0.829 121.432 120.570 0.056 0.000 2.493 121 I HA 0.498 4.664 4.170 -0.006 0.000 0.298 121 I C -0.125 175.909 176.117 -0.138 0.000 0.998 121 I CA -0.438 60.744 61.300 -0.197 0.000 1.137 121 I CB 1.982 39.663 38.000 -0.531 0.000 1.310 121 I HN 0.800 nan 8.210 nan 0.000 0.445 122 S N 6.607 122.209 115.700 -0.163 0.000 2.565 122 S HA 0.494 4.960 4.470 -0.006 0.000 0.276 122 S C -0.083 174.461 174.600 -0.093 0.000 1.326 122 S CA -0.521 57.621 58.200 -0.097 0.000 1.045 122 S CB 0.390 63.540 63.200 -0.083 0.000 0.918 122 S HN 0.489 nan 8.310 nan 0.000 0.505 123 L N 3.391 124.584 121.223 -0.050 0.000 2.421 123 L HA 0.398 4.734 4.340 -0.006 0.000 0.263 123 L C -1.933 174.921 176.870 -0.027 0.000 1.122 123 L CA -1.953 52.868 54.840 -0.031 0.000 0.804 123 L CB 0.293 42.348 42.059 -0.006 0.000 1.150 123 L HN 0.405 nan 8.230 nan 0.000 0.457 124 P HA 0.229 nan 4.420 nan 0.000 0.289 124 P C -1.071 176.231 177.300 0.003 0.000 1.299 124 P CA -0.514 62.579 63.100 -0.011 0.000 0.766 124 P CB 0.647 32.345 31.700 -0.002 0.000 1.226 125 S N -0.351 115.353 115.700 0.006 0.000 2.651 125 S HA 0.421 4.887 4.470 -0.006 0.000 0.291 125 S C 0.078 174.698 174.600 0.034 0.000 1.141 125 S CA -0.582 57.629 58.200 0.017 0.000 1.027 125 S CB 0.303 63.510 63.200 0.013 0.000 1.043 125 S HN 0.291 nan 8.310 nan 0.000 0.530 126 M N 2.452 122.086 119.600 0.057 0.000 2.274 126 M HA -0.036 4.440 4.480 -0.006 0.000 0.377 126 M C -0.514 175.899 176.300 0.188 0.000 1.428 126 M CA 0.629 56.004 55.300 0.125 0.000 0.907 126 M CB -1.266 31.422 32.600 0.147 0.000 1.974 126 M HN 0.696 nan 8.290 nan 0.000 0.479 127 Y N 1.187 121.433 120.300 -0.091 0.000 2.976 127 Y HA -0.275 4.271 4.550 -0.006 0.000 0.209 127 Y C 0.482 176.365 175.900 -0.028 0.000 1.200 127 Y CA 0.812 58.865 58.100 -0.079 0.000 0.840 127 Y CB -1.906 36.468 38.460 -0.143 0.000 1.185 127 Y HN 0.701 nan 8.280 nan 0.000 0.445 128 N N 1.185 119.928 118.700 0.072 0.000 2.707 128 N HA 0.225 4.961 4.740 -0.006 0.000 0.249 128 N C -1.497 174.015 175.510 0.003 0.000 1.299 128 N CA -0.456 52.613 53.050 0.032 0.000 0.769 128 N CB 0.690 39.190 38.487 0.021 0.000 1.236 128 N HN 0.173 nan 8.380 nan 0.000 0.524 129 D N 1.102 121.496 120.400 -0.010 0.000 2.385 129 D HA 0.442 5.078 4.640 -0.006 0.000 0.254 129 D C -2.101 174.152 176.300 -0.079 0.000 1.053 129 D CA -1.161 52.820 54.000 -0.031 0.000 0.992 129 D CB 1.113 41.908 40.800 -0.008 0.000 1.145 129 D HN 0.311 nan 8.370 nan 0.000 0.523 130 P HA 0.062 nan 4.420 nan 0.000 0.271 130 P C -0.176 177.028 177.300 -0.159 0.000 1.233 130 P CA -0.340 62.708 63.100 -0.087 0.000 0.789 130 P CB 0.533 32.200 31.700 -0.054 0.000 0.951 131 Q N 0.792 120.504 119.800 -0.148 0.000 2.373 131 Q HA 0.179 4.515 4.340 -0.006 0.000 0.255 131 Q C 0.059 175.993 176.000 -0.109 0.000 0.980 131 Q CA 0.229 55.906 55.803 -0.210 0.000 0.882 131 Q CB 0.066 28.738 28.738 -0.109 0.000 1.249 131 Q HN 0.420 nan 8.270 nan 0.000 0.438 132 F N -0.037 119.912 119.950 -0.002 0.000 2.563 132 F HA 0.162 4.685 4.527 -0.006 0.000 0.363 132 F C 1.688 177.477 175.800 -0.017 0.000 1.123 132 F CA 0.920 58.916 58.000 -0.006 0.000 1.307 132 F CB 0.423 39.427 39.000 0.006 0.000 1.115 132 F HN 0.821 nan 8.300 nan 0.000 0.592 133 G N 1.394 110.299 108.800 0.176 0.000 2.194 133 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.236 133 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.236 133 G C 0.118 175.034 174.900 0.028 0.000 0.987 133 G CA -0.095 45.046 45.100 0.068 0.000 0.635 133 G HN 0.655 nan 8.290 nan 0.000 0.520 134 T N 2.082 116.655 114.554 0.032 0.000 2.907 134 T HA 0.517 4.863 4.350 -0.006 0.000 0.298 134 T C 0.660 175.347 174.700 -0.021 0.000 1.017 134 T CA 0.556 62.655 62.100 -0.002 0.000 1.118 134 T CB 1.357 70.218 68.868 -0.012 0.000 0.948 134 T HN 0.296 nan 8.240 nan 0.000 0.531 135 S N 1.778 117.459 115.700 -0.032 0.000 2.545 135 S HA 0.454 4.920 4.470 -0.006 0.000 0.275 135 S C -0.061 174.509 174.600 -0.050 0.000 1.299 135 S CA -0.769 57.405 58.200 -0.045 0.000 1.048 135 S CB 0.101 63.277 63.200 -0.040 0.000 0.938 135 S HN 0.785 nan 8.310 nan 0.000 0.496 136 c N 1.807 120.366 118.600 -0.067 0.000 3.080 136 c HA 0.698 5.264 4.570 -0.006 0.000 0.307 136 c C -0.140 173.909 174.090 -0.068 0.000 1.311 136 c CA -1.050 55.235 56.329 -0.074 0.000 1.533 136 c CB 1.525 43.965 42.510 -0.115 0.000 1.970 136 c HN 0.990 nan 8.230 nan 0.000 0.467 137 E N 1.270 121.445 120.200 -0.041 0.000 2.263 137 E HA 0.857 5.203 4.350 -0.006 0.000 0.264 137 E C -1.284 175.316 176.600 -0.001 0.000 0.923 137 E CA -0.578 55.812 56.400 -0.016 0.000 0.802 137 E CB 1.743 31.458 29.700 0.026 0.000 1.228 137 E HN 0.751 nan 8.360 nan 0.000 0.417 138 I N -1.396 119.176 120.570 0.004 0.000 2.769 138 I HA 0.608 4.774 4.170 -0.006 0.000 0.298 138 I C -1.083 175.029 176.117 -0.009 0.000 1.128 138 I CA -0.818 60.507 61.300 0.041 0.000 1.031 138 I CB 2.525 40.570 38.000 0.074 0.000 1.235 138 I HN 0.472 nan 8.210 nan 0.000 0.423 139 T N 2.360 116.908 114.554 -0.010 0.000 2.900 139 T HA 0.902 5.248 4.350 -0.006 0.000 0.295 139 T C -0.173 174.366 174.700 -0.268 0.000 1.044 139 T CA -0.822 61.145 62.100 -0.221 0.000 0.995 139 T CB 1.970 70.626 68.868 -0.354 0.000 1.072 139 T HN 1.236 nan 8.240 nan 0.000 0.473 140 G N -0.047 108.458 108.800 -0.492 0.000 2.466 140 G HA2 0.493 4.449 3.960 -0.006 0.000 0.291 140 G HA3 0.493 4.449 3.960 -0.006 0.000 0.291 140 G C -1.298 173.312 174.900 -0.484 0.000 1.460 140 G CA -0.698 44.186 45.100 -0.360 0.000 0.791 140 G HN 0.500 nan 8.290 nan 0.000 0.505 141 F N 1.265 121.077 119.950 -0.231 0.000 2.639 141 F HA 0.387 4.911 4.527 -0.006 0.000 0.302 141 F C 1.737 177.268 175.800 -0.448 0.000 1.097 141 F CA -0.081 57.696 58.000 -0.373 0.000 1.294 141 F CB 0.741 39.321 39.000 -0.700 0.000 1.027 141 F HN 0.629 nan 8.300 nan 0.000 0.550 142 G N 0.413 109.087 108.800 -0.209 0.000 2.651 142 G HA2 0.130 4.086 3.960 -0.006 0.000 0.260 142 G HA3 0.130 4.086 3.960 -0.006 0.000 0.260 142 G C 0.027 174.882 174.900 -0.076 0.000 1.216 142 G CA -0.653 44.272 45.100 -0.291 0.000 0.913 142 G HN 0.100 nan 8.290 nan 0.000 0.535 143 K N -0.204 120.238 120.400 0.070 0.000 2.559 143 K HA -0.034 4.282 4.320 -0.006 0.000 0.279 143 K C 0.974 177.610 176.600 0.061 0.000 0.967 143 K CA 0.620 56.999 56.287 0.153 0.000 1.000 143 K CB 0.773 33.382 32.500 0.181 0.000 0.890 143 K HN 0.621 nan 8.250 nan 0.000 0.501 144 E N 1.216 121.451 120.200 0.058 0.000 2.364 144 E HA -0.011 4.336 4.350 -0.006 0.000 0.196 144 E C -0.449 176.165 176.600 0.023 0.000 0.990 144 E CA 0.358 56.767 56.400 0.015 0.000 0.886 144 E CB 0.318 30.030 29.700 0.021 0.000 0.866 144 E HN 0.494 nan 8.360 nan 0.000 0.493 145 N N -1.015 117.712 118.700 0.046 0.000 2.264 145 N HA 0.135 4.872 4.740 -0.006 0.000 0.288 145 N C -0.211 175.337 175.510 0.063 0.000 1.094 145 N CA -0.276 52.801 53.050 0.046 0.000 0.817 145 N CB 1.991 40.504 38.487 0.043 0.000 1.604 145 N HN -0.261 nan 8.380 nan 0.000 0.473 146 S N -0.416 115.319 115.700 0.058 0.000 2.400 146 S HA -0.173 4.293 4.470 -0.006 0.000 0.232 146 S C 1.828 176.474 174.600 0.076 0.000 1.025 146 S CA 1.829 60.069 58.200 0.067 0.000 0.993 146 S CB -0.380 62.852 63.200 0.054 0.000 0.808 146 S HN 0.856 nan 8.310 nan 0.000 0.478 147 T N -0.286 114.311 114.554 0.071 0.000 3.085 147 T HA 0.040 4.387 4.350 -0.006 0.000 0.263 147 T C 0.283 175.053 174.700 0.116 0.000 1.127 147 T CA 0.058 62.209 62.100 0.084 0.000 1.103 147 T CB -0.246 68.664 68.868 0.070 0.000 0.921 147 T HN 0.090 nan 8.240 nan 0.000 0.510 148 D N 1.623 122.081 120.400 0.096 0.000 2.368 148 D HA 0.129 4.766 4.640 -0.006 0.000 0.240 148 D C 0.492 176.861 176.300 0.115 0.000 1.169 148 D CA -0.062 53.979 54.000 0.068 0.000 0.906 148 D CB 0.628 41.439 40.800 0.017 0.000 1.187 148 D HN 0.591 nan 8.370 nan 0.000 0.435 149 Y N -1.239 119.062 120.300 0.002 0.000 2.527 149 Y HA 0.425 4.971 4.550 -0.006 0.000 0.247 149 Y C -0.125 175.702 175.900 -0.121 0.000 1.138 149 Y CA -0.569 57.506 58.100 -0.041 0.000 1.228 149 Y CB 0.205 38.645 38.460 -0.033 0.000 1.252 149 Y HN 0.058 nan 8.280 nan 0.000 0.531 150 L N 0.435 121.373 121.223 -0.475 0.000 2.319 150 L HA 0.487 4.824 4.340 -0.006 0.000 0.267 150 L C -1.133 175.648 176.870 -0.148 0.000 1.011 150 L CA -1.428 53.162 54.840 -0.417 0.000 0.818 150 L CB 1.482 43.250 42.059 -0.485 0.000 1.316 150 L HN -0.130 nan 8.230 nan 0.000 0.432 151 Y N 0.818 121.082 120.300 -0.060 0.000 2.419 151 Y HA 0.411 4.957 4.550 -0.007 0.000 0.328 151 Y C -1.870 174.024 175.900 -0.010 0.000 1.162 151 Y CA -3.233 54.855 58.100 -0.020 0.000 1.174 151 Y CB 0.077 38.523 38.460 -0.023 0.000 1.228 151 Y HN 0.301 nan 8.280 nan 0.000 0.473 152 P HA -0.002 nan 4.420 nan 0.000 0.269 152 P C 0.168 177.578 177.300 0.182 0.000 1.209 152 P CA 0.012 63.237 63.100 0.208 0.000 0.776 152 P CB 1.380 33.253 31.700 0.288 0.000 0.876 153 E N 1.168 121.435 120.200 0.111 0.000 2.216 153 E HA -0.127 4.219 4.350 -0.006 0.000 0.192 153 E C 0.736 177.413 176.600 0.129 0.000 0.988 153 E CA 1.107 57.534 56.400 0.045 0.000 0.834 153 E CB 0.024 29.714 29.700 -0.017 0.000 0.772 153 E HN 0.485 nan 8.360 nan 0.000 0.479 154 Q N -0.114 119.810 119.800 0.206 0.000 2.266 154 Q HA 0.386 4.722 4.340 -0.006 0.000 0.261 154 Q C -1.044 175.173 176.000 0.361 0.000 0.985 154 Q CA -0.895 55.066 55.803 0.263 0.000 0.873 154 Q CB 1.133 29.878 28.738 0.011 0.000 1.306 154 Q HN 0.200 nan 8.270 nan 0.000 0.447 155 L N 2.734 124.030 121.223 0.122 0.000 2.483 155 L HA 0.235 4.571 4.340 -0.006 0.000 0.276 155 L C -0.962 175.766 176.870 -0.236 0.000 1.213 155 L CA 1.134 55.670 54.840 -0.508 0.000 0.843 155 L CB 0.278 41.913 42.059 -0.706 0.000 1.107 155 L HN 0.714 nan 8.230 nan 0.000 0.487 156 K N 4.421 124.577 120.400 -0.406 0.000 2.433 156 K HA 0.783 5.100 4.320 -0.006 0.000 0.252 156 K C -1.216 175.183 176.600 -0.335 0.000 1.015 156 K CA -0.880 55.202 56.287 -0.341 0.000 0.860 156 K CB 2.262 34.519 32.500 -0.404 0.000 1.359 156 K HN 0.679 nan 8.250 nan 0.000 0.452 157 M N -1.832 117.612 119.600 -0.260 0.000 2.644 157 M HA 0.597 5.073 4.480 -0.006 0.000 0.273 157 M C -0.865 175.347 176.300 -0.147 0.000 1.253 157 M CA -0.499 54.688 55.300 -0.188 0.000 0.852 157 M CB 2.295 34.802 32.600 -0.155 0.000 1.708 157 M HN 0.488 nan 8.290 nan 0.000 0.471 158 T N -0.065 114.429 114.554 -0.100 0.000 2.711 158 T HA 0.814 5.161 4.350 -0.006 0.000 0.302 158 T C -1.963 172.701 174.700 -0.059 0.000 1.373 158 T CA -0.555 61.495 62.100 -0.082 0.000 1.000 158 T CB 1.843 70.662 68.868 -0.081 0.000 1.483 158 T HN 0.775 nan 8.240 nan 0.000 0.499 159 V N 2.470 122.348 119.914 -0.059 0.000 2.656 159 V HA 0.833 4.949 4.120 -0.006 0.000 0.307 159 V C -0.117 175.935 176.094 -0.070 0.000 1.051 159 V CA -0.521 61.745 62.300 -0.058 0.000 0.893 159 V CB 1.357 33.150 31.823 -0.051 0.000 0.999 159 V HN 0.892 nan 8.190 nan 0.000 0.426 160 V N 1.821 121.687 119.914 -0.080 0.000 3.167 160 V HA 0.740 4.856 4.120 -0.006 0.000 0.310 160 V C -0.889 175.145 176.094 -0.100 0.000 1.207 160 V CA -1.115 61.127 62.300 -0.096 0.000 1.059 160 V CB 2.385 34.158 31.823 -0.084 0.000 1.079 160 V HN 0.752 nan 8.190 nan 0.000 0.446 161 K N 1.117 121.453 120.400 -0.107 0.000 2.203 161 K HA 0.660 4.976 4.320 -0.006 0.000 0.251 161 K C -1.537 175.027 176.600 -0.061 0.000 0.944 161 K CA -0.899 55.340 56.287 -0.080 0.000 0.829 161 K CB 2.074 34.525 32.500 -0.082 0.000 1.125 161 K HN 0.466 nan 8.250 nan 0.000 0.430 162 L N 3.042 124.258 121.223 -0.012 0.000 2.410 162 L HA 0.268 4.604 4.340 -0.006 0.000 0.273 162 L C 0.012 176.908 176.870 0.044 0.000 1.152 162 L CA 0.413 55.280 54.840 0.045 0.000 0.855 162 L CB 0.211 42.362 42.059 0.153 0.000 1.129 162 L HN 0.455 nan 8.230 nan 0.000 0.463 163 I N 1.932 122.480 120.570 -0.038 0.000 2.460 163 I HA 0.290 4.456 4.170 -0.006 0.000 0.298 163 I C 0.496 176.290 176.117 -0.538 0.000 0.989 163 I CA -0.648 60.557 61.300 -0.158 0.000 1.173 163 I CB 1.842 39.809 38.000 -0.054 0.000 1.338 163 I HN 0.720 nan 8.210 nan 0.000 0.456 164 S N 4.109 119.320 115.700 -0.815 0.000 2.573 164 S HA -0.017 4.449 4.470 -0.006 0.000 0.277 164 S C 1.169 175.313 174.600 -0.759 0.000 1.346 164 S CA -0.143 57.117 58.200 -1.567 0.000 1.034 164 S CB 0.615 63.361 63.200 -0.756 0.000 0.879 164 S HN 0.760 nan 8.310 nan 0.000 0.528 165 H N 2.285 120.961 119.070 -0.656 0.000 2.421 165 H HA -0.087 4.465 4.556 -0.006 0.000 0.298 165 H C 2.281 177.517 175.328 -0.153 0.000 1.087 165 H CA 1.900 57.815 56.048 -0.221 0.000 1.330 165 H CB -0.053 29.689 29.762 -0.034 0.000 1.388 165 H HN 0.828 nan 8.280 nan 0.000 0.526 166 R N 0.851 121.274 120.500 -0.128 0.000 2.073 166 R HA -0.147 4.189 4.340 -0.006 0.000 0.234 166 R C 2.385 178.545 176.300 -0.233 0.000 1.134 166 R CA 1.887 57.913 56.100 -0.124 0.000 0.952 166 R CB -0.204 30.067 30.300 -0.049 0.000 0.850 166 R HN 0.442 nan 8.270 nan 0.000 0.433 167 E N -0.293 119.730 120.200 -0.295 0.000 2.072 167 E HA -0.214 4.133 4.350 -0.006 0.000 0.191 167 E C 1.860 178.097 176.600 -0.604 0.000 0.985 167 E CA 1.298 57.439 56.400 -0.431 0.000 0.801 167 E CB -0.164 29.307 29.700 -0.381 0.000 0.750 167 E HN 0.432 nan 8.360 nan 0.000 0.452 168 c N 1.016 119.392 118.600 -0.374 0.000 2.432 168 c HA -0.031 4.535 4.570 -0.006 0.000 0.282 168 c C 1.806 175.838 174.090 -0.097 0.000 1.388 168 c CA 0.377 56.618 56.329 -0.146 0.000 1.777 168 c CB -0.918 41.577 42.510 -0.025 0.000 1.882 168 c HN 0.412 nan 8.230 nan 0.000 0.520 169 Q N -0.103 119.554 119.800 -0.238 0.000 3.247 169 Q HA 0.055 4.392 4.340 -0.006 0.000 0.326 169 Q C 0.769 176.716 176.000 -0.088 0.000 1.402 169 Q CA -0.173 55.536 55.803 -0.156 0.000 0.994 169 Q CB -0.448 28.141 28.738 -0.249 0.000 1.647 169 Q HN 0.645 nan 8.270 nan 0.000 0.523 170 H N -0.016 119.101 119.070 0.078 0.000 2.655 170 H HA -0.328 4.225 4.556 -0.006 0.000 0.273 170 H C 0.018 175.330 175.328 -0.027 0.000 1.019 170 H CA 1.929 57.996 56.048 0.032 0.000 0.968 170 H CB -0.305 29.475 29.762 0.030 0.000 1.280 170 H HN 0.559 nan 8.280 nan 0.000 0.472 171 Y N -1.243 118.996 120.300 -0.102 0.000 2.926 171 Y HA 0.014 4.560 4.550 -0.006 0.000 0.207 171 Y C 1.762 177.443 175.900 -0.366 0.000 0.927 171 Y CA 0.687 58.603 58.100 -0.306 0.000 1.055 171 Y CB -0.580 37.751 38.460 -0.215 0.000 1.056 171 Y HN -0.072 nan 8.280 nan 0.000 0.462 172 Y N -0.200 120.237 120.300 0.228 0.000 2.500 172 Y HA 0.385 4.931 4.550 -0.006 0.000 0.246 172 Y C 1.237 177.207 175.900 0.117 0.000 1.146 172 Y CA -0.239 57.965 58.100 0.172 0.000 1.230 172 Y CB 0.207 38.807 38.460 0.234 0.000 1.214 172 Y HN 0.523 nan 8.280 nan 0.000 0.526 173 G N 0.539 109.453 108.800 0.190 0.000 2.582 173 G HA2 -0.343 3.613 3.960 -0.006 0.000 0.288 173 G HA3 -0.343 3.613 3.960 -0.006 0.000 0.288 173 G C 1.162 176.126 174.900 0.107 0.000 1.247 173 G CA 0.490 45.652 45.100 0.104 0.000 0.972 173 G HN 0.223 nan 8.290 nan 0.000 0.557 174 S N 1.081 116.834 115.700 0.089 0.000 2.607 174 S HA 0.095 4.561 4.470 -0.006 0.000 0.224 174 S C 1.791 176.466 174.600 0.124 0.000 0.969 174 S CA 1.149 59.406 58.200 0.095 0.000 0.927 174 S CB 0.081 63.323 63.200 0.070 0.000 0.772 174 S HN 0.502 nan 8.310 nan 0.000 0.533 175 E N 1.351 121.637 120.200 0.144 0.000 2.106 175 E HA -0.067 4.279 4.350 -0.006 0.000 0.192 175 E C 1.013 177.730 176.600 0.195 0.000 0.984 175 E CA 0.683 57.155 56.400 0.120 0.000 0.806 175 E CB -0.199 29.561 29.700 0.099 0.000 0.750 175 E HN 0.516 nan 8.360 nan 0.000 0.458 176 V N 0.745 120.818 119.914 0.265 0.000 2.498 176 V HA 0.356 4.472 4.120 -0.006 0.000 0.279 176 V C 0.346 176.630 176.094 0.316 0.000 1.048 176 V CA -0.472 62.002 62.300 0.290 0.000 0.967 176 V CB 1.104 33.057 31.823 0.217 0.000 0.988 176 V HN 0.074 nan 8.190 nan 0.000 0.473 177 T N 0.788 115.542 114.554 0.333 0.000 2.870 177 T HA 0.421 4.767 4.350 -0.006 0.000 0.277 177 T C 1.180 176.008 174.700 0.213 0.000 1.000 177 T CA 0.159 62.450 62.100 0.317 0.000 0.982 177 T CB 1.191 70.182 68.868 0.205 0.000 1.249 177 T HN 1.016 nan 8.240 nan 0.000 0.589 178 T N -2.129 112.395 114.554 -0.051 0.000 3.085 178 T HA 0.123 4.470 4.350 -0.006 0.000 0.263 178 T C 1.277 175.818 174.700 -0.265 0.000 1.127 178 T CA 0.345 62.301 62.100 -0.240 0.000 1.103 178 T CB -0.382 68.368 68.868 -0.197 0.000 0.921 178 T HN 0.627 nan 8.240 nan 0.000 0.510 179 K N 0.305 120.627 120.400 -0.130 0.000 2.444 179 K HA 0.313 4.629 4.320 -0.006 0.000 0.193 179 K C 0.281 176.894 176.600 0.021 0.000 1.024 179 K CA 0.230 56.430 56.287 -0.145 0.000 1.077 179 K CB 0.010 32.528 32.500 0.031 0.000 0.833 179 K HN 0.473 nan 8.250 nan 0.000 0.517 180 M N 0.810 120.439 119.600 0.049 0.000 2.662 180 M HA 0.435 4.912 4.480 -0.006 0.000 0.310 180 M C -0.831 175.529 176.300 0.100 0.000 1.204 180 M CA -0.805 54.556 55.300 0.101 0.000 0.891 180 M CB 2.128 34.815 32.600 0.146 0.000 1.732 180 M HN -0.178 nan 8.290 nan 0.000 0.467 181 L N 0.772 122.061 121.223 0.111 0.000 2.386 181 L HA 0.600 4.936 4.340 -0.006 0.000 0.271 181 L C -1.332 175.626 176.870 0.147 0.000 0.993 181 L CA -0.796 54.123 54.840 0.132 0.000 0.819 181 L CB 2.264 44.396 42.059 0.122 0.000 1.294 181 L HN 0.765 nan 8.230 nan 0.000 0.414 182 c N 2.446 121.109 118.600 0.105 0.000 2.376 182 c HA 0.935 5.501 4.570 -0.006 0.000 0.335 182 c C 0.388 174.538 174.090 0.100 0.000 1.229 182 c CA -0.485 55.916 56.329 0.120 0.000 1.867 182 c CB 0.848 43.422 42.510 0.106 0.000 2.319 182 c HN 0.887 nan 8.230 nan 0.000 0.515 183 A N 1.785 124.697 122.820 0.154 0.000 2.549 183 A HA 1.012 5.328 4.320 -0.006 0.000 0.297 183 A C -0.506 177.125 177.584 0.077 0.000 1.061 183 A CA 0.330 52.392 52.037 0.042 0.000 0.690 183 A CB 1.389 20.302 19.000 -0.145 0.000 1.287 183 A HN 1.786 nan 8.150 nan 0.000 0.402 184 A N -0.029 122.764 122.820 -0.045 0.000 5.650 184 A HA 0.593 4.909 4.320 -0.006 0.000 0.194 184 A C 0.406 177.825 177.584 -0.274 0.000 0.895 184 A CA 0.455 52.419 52.037 -0.121 0.000 0.804 184 A CB -0.768 18.138 19.000 -0.156 0.000 2.103 184 A HN 1.075 nan 8.150 nan 0.000 1.022 185 Q N -1.465 118.093 119.800 -0.404 0.000 2.114 185 Q HA -0.339 3.998 4.340 -0.006 0.000 0.204 185 Q C -0.593 175.396 176.000 -0.020 0.000 0.935 185 Q CA 2.218 57.923 55.803 -0.163 0.000 1.169 185 Q CB -1.042 27.659 28.738 -0.062 0.000 1.688 185 Q HN 0.747 nan 8.270 nan 0.000 0.540 186 W N -2.496 118.786 121.300 -0.029 0.000 5.121 186 W HA -0.304 4.352 4.660 -0.007 0.000 0.372 186 W C 0.974 177.474 176.519 -0.032 0.000 1.394 186 W CA 0.587 57.909 57.345 -0.038 0.000 0.885 186 W CB -1.372 28.054 29.460 -0.055 0.000 2.520 186 W HN 0.093 nan 8.180 nan 0.000 1.455 187 K N -1.162 119.286 120.400 0.081 0.000 2.244 187 K HA 0.161 4.477 4.320 -0.006 0.000 0.200 187 K C 1.153 177.769 176.600 0.027 0.000 1.052 187 K CA 1.135 57.453 56.287 0.051 0.000 0.980 187 K CB 0.177 32.685 32.500 0.013 0.000 0.838 187 K HN 0.100 nan 8.250 nan 0.000 0.481 188 T N 0.602 115.157 114.554 0.000 0.000 2.918 188 T HA 0.451 4.798 4.350 -0.006 0.000 0.286 188 T C -1.594 173.111 174.700 0.009 0.000 1.026 188 T CA -0.452 61.640 62.100 -0.012 0.000 1.031 188 T CB 1.361 70.203 68.868 -0.043 0.000 1.046 188 T HN 0.079 nan 8.240 nan 0.000 0.479 189 D N 0.245 120.653 120.400 0.014 0.000 2.807 189 D HA 0.315 4.952 4.640 -0.006 0.000 0.279 189 D C -0.826 175.496 176.300 0.035 0.000 1.247 189 D CA -0.279 53.748 54.000 0.045 0.000 0.749 189 D CB 1.245 42.093 40.800 0.080 0.000 1.264 189 D HN 0.613 nan 8.370 nan 0.000 0.421 190 S N -0.322 115.415 115.700 0.062 0.000 2.632 190 S HA 0.752 5.219 4.470 -0.006 0.000 0.267 190 S C 0.083 174.694 174.600 0.018 0.000 1.276 190 S CA -0.481 57.742 58.200 0.039 0.000 0.998 190 S CB 1.430 64.669 63.200 0.066 0.000 0.953 190 S HN 0.721 nan 8.310 nan 0.000 0.547 191 c N 0.013 118.618 118.600 0.010 0.000 3.316 191 c HA 0.471 5.038 4.570 -0.006 0.000 0.360 191 c C -0.778 173.332 174.090 0.033 0.000 1.560 191 c CA -0.563 55.781 56.329 0.025 0.000 1.229 191 c CB 1.178 43.712 42.510 0.038 0.000 1.823 191 c HN 1.052 nan 8.230 nan 0.000 0.440 192 Q N 0.498 120.340 119.800 0.070 0.000 2.269 192 Q HA 0.357 4.694 4.340 -0.006 0.000 0.300 192 Q C 1.039 177.095 176.000 0.093 0.000 1.070 192 Q CA 1.810 57.677 55.803 0.108 0.000 0.957 192 Q CB 0.124 28.958 28.738 0.159 0.000 1.131 192 Q HN 1.589 nan 8.270 nan 0.000 0.377 193 G N 3.971 112.801 108.800 0.048 0.000 2.201 193 G HA2 -0.179 3.777 3.960 -0.006 0.000 0.212 193 G HA3 -0.179 3.777 3.960 -0.006 0.000 0.212 193 G C 0.267 175.140 174.900 -0.045 0.000 0.994 193 G CA 0.172 45.195 45.100 -0.128 0.000 0.644 193 G HN 0.735 nan 8.290 nan 0.000 0.508 194 D N 0.995 121.395 120.400 0.000 0.000 2.349 194 D HA 0.211 4.847 4.640 -0.006 0.000 0.214 194 D C 1.170 177.508 176.300 0.063 0.000 1.063 194 D CA 0.507 54.537 54.000 0.050 0.000 0.847 194 D CB 0.346 41.159 40.800 0.022 0.000 0.933 194 D HN 0.350 nan 8.370 nan 0.000 0.513 195 S N -0.322 115.390 115.700 0.019 0.000 2.558 195 S HA 0.290 4.756 4.470 -0.006 0.000 0.291 195 S C 1.609 176.163 174.600 -0.077 0.000 1.306 195 S CA 0.727 58.909 58.200 -0.029 0.000 1.056 195 S CB 1.027 64.192 63.200 -0.059 0.000 0.836 195 S HN 0.463 nan 8.310 nan 0.000 0.504 196 G N 1.847 110.601 108.800 -0.076 0.000 2.234 196 G HA2 -0.210 3.747 3.960 -0.006 0.000 0.260 196 G HA3 -0.210 3.747 3.960 -0.006 0.000 0.260 196 G C 0.457 175.378 174.900 0.035 0.000 0.987 196 G CA 0.031 45.091 45.100 -0.066 0.000 0.625 196 G HN 1.145 nan 8.290 nan 0.000 0.532 197 G N 0.744 109.614 108.800 0.117 0.000 2.634 197 G HA2 0.576 4.533 3.960 -0.006 0.000 0.255 197 G HA3 0.576 4.533 3.960 -0.006 0.000 0.255 197 G C -1.975 173.064 174.900 0.233 0.000 1.205 197 G CA -0.184 45.066 45.100 0.251 0.000 0.884 197 G HN 0.379 nan 8.290 nan 0.000 0.549 198 P HA 0.279 nan 4.420 nan 0.000 0.288 198 P C -1.025 176.379 177.300 0.174 0.000 1.267 198 P CA -0.628 62.608 63.100 0.227 0.000 0.815 198 P CB 2.012 33.884 31.700 0.288 0.000 0.989 199 L N 4.911 126.181 121.223 0.079 0.000 2.283 199 L HA 0.333 4.669 4.340 -0.006 0.000 0.281 199 L C -0.978 175.850 176.870 -0.071 0.000 1.033 199 L CA -0.564 54.239 54.840 -0.061 0.000 0.848 199 L CB 0.738 42.635 42.059 -0.269 0.000 1.226 199 L HN 0.044 nan 8.230 nan 0.000 0.429 200 V N 4.371 124.258 119.914 -0.045 0.000 2.427 200 V HA 0.513 4.629 4.120 -0.006 0.000 0.286 200 V C -0.202 175.844 176.094 -0.081 0.000 1.034 200 V CA -0.385 61.865 62.300 -0.084 0.000 0.893 200 V CB 1.273 33.060 31.823 -0.060 0.000 0.982 200 V HN 0.885 nan 8.190 nan 0.000 0.452 201 c N 2.697 121.239 118.600 -0.098 0.000 2.626 201 c HA 0.554 5.120 4.570 -0.006 0.000 0.310 201 c C 0.541 174.587 174.090 -0.073 0.000 1.191 201 c CA -0.779 55.505 56.329 -0.075 0.000 1.517 201 c CB 1.676 44.143 42.510 -0.072 0.000 2.102 201 c HN 0.811 nan 8.230 nan 0.000 0.479 202 S N 2.354 118.023 115.700 -0.052 0.000 2.400 202 S HA 0.489 4.956 4.470 -0.006 0.000 0.295 202 S C -0.660 173.914 174.600 -0.043 0.000 1.113 202 S CA -0.255 57.918 58.200 -0.045 0.000 1.064 202 S CB -0.267 62.917 63.200 -0.026 0.000 0.990 202 S HN 0.639 nan 8.310 nan 0.000 0.502 203 L N 5.612 126.807 121.223 -0.047 0.000 2.298 203 L HA 0.407 4.743 4.340 -0.006 0.000 0.284 203 L C -0.008 176.842 176.870 -0.034 0.000 1.013 203 L CA -0.350 54.465 54.840 -0.042 0.000 0.824 203 L CB 0.772 42.804 42.059 -0.045 0.000 1.221 203 L HN 0.846 nan 8.230 nan 0.000 0.418 204 Q N 3.478 123.261 119.800 -0.028 0.000 2.452 204 Q HA -0.212 4.124 4.340 -0.006 0.000 0.318 204 Q C 0.829 176.818 176.000 -0.019 0.000 1.386 204 Q CA 0.726 56.516 55.803 -0.022 0.000 0.872 204 Q CB -1.504 27.221 28.738 -0.021 0.000 1.151 204 Q HN 1.153 nan 8.270 nan 0.000 0.417 205 G N 0.266 109.056 108.800 -0.018 0.000 2.273 205 G HA2 -0.351 3.605 3.960 -0.006 0.000 0.280 205 G HA3 -0.351 3.605 3.960 -0.006 0.000 0.280 205 G C -0.136 174.755 174.900 -0.015 0.000 1.047 205 G CA 0.738 45.830 45.100 -0.013 0.000 0.869 205 G HN 0.496 nan 8.290 nan 0.000 0.502 206 R N -0.724 119.761 120.500 -0.026 0.000 2.535 206 R HA 0.471 4.808 4.340 -0.006 0.000 0.274 206 R C 0.216 176.476 176.300 -0.066 0.000 1.090 206 R CA -1.198 54.880 56.100 -0.037 0.000 0.930 206 R CB 0.498 30.776 30.300 -0.036 0.000 1.223 206 R HN 0.089 nan 8.270 nan 0.000 0.441 207 M N 3.173 122.718 119.600 -0.091 0.000 2.246 207 M HA 0.176 4.652 4.480 -0.006 0.000 0.350 207 M C -0.493 175.676 176.300 -0.219 0.000 1.406 207 M CA 0.605 55.803 55.300 -0.171 0.000 1.089 207 M CB 0.534 32.979 32.600 -0.259 0.000 1.782 207 M HN 0.554 nan 8.290 nan 0.000 0.457 208 T N 3.830 118.263 114.554 -0.201 0.000 2.861 208 T HA 0.417 4.763 4.350 -0.006 0.000 0.287 208 T C 0.040 174.626 174.700 -0.190 0.000 1.003 208 T CA -0.722 61.272 62.100 -0.177 0.000 0.977 208 T CB 2.050 70.855 68.868 -0.104 0.000 0.996 208 T HN 0.597 nan 8.240 nan 0.000 0.448 209 L N 3.653 124.767 121.223 -0.183 0.000 2.448 209 L HA 0.146 4.482 4.340 -0.006 0.000 0.278 209 L C 1.073 177.903 176.870 -0.067 0.000 1.201 209 L CA 0.223 54.979 54.840 -0.139 0.000 1.036 209 L CB -0.133 41.857 42.059 -0.113 0.000 1.325 209 L HN 0.837 nan 8.230 nan 0.000 0.441 210 T N 1.968 116.482 114.554 -0.067 0.000 2.942 210 T HA 0.089 4.435 4.350 -0.006 0.000 0.265 210 T C 0.756 175.453 174.700 -0.005 0.000 1.062 210 T CA 0.887 62.965 62.100 -0.037 0.000 1.139 210 T CB 0.235 69.067 68.868 -0.059 0.000 0.883 210 T HN 0.720 nan 8.240 nan 0.000 0.468 211 G N -0.235 108.563 108.800 -0.003 0.000 2.682 211 G HA2 0.659 4.615 3.960 -0.006 0.000 0.290 211 G HA3 0.659 4.615 3.960 -0.006 0.000 0.290 211 G C -1.892 173.086 174.900 0.130 0.000 1.425 211 G CA -0.864 44.278 45.100 0.071 0.000 0.807 211 G HN 0.240 nan 8.290 nan 0.000 0.482 212 I N 0.640 121.313 120.570 0.171 0.000 2.465 212 I HA 0.286 4.452 4.170 -0.006 0.000 0.291 212 I C 0.044 176.251 176.117 0.151 0.000 1.014 212 I CA -1.085 60.298 61.300 0.138 0.000 1.093 212 I CB 2.282 40.296 38.000 0.023 0.000 1.267 212 I HN 0.143 nan 8.210 nan 0.000 0.431 213 V N 5.166 125.158 119.914 0.130 0.000 2.493 213 V HA -0.028 4.088 4.120 -0.006 0.000 0.292 213 V C 0.840 176.853 176.094 -0.135 0.000 1.016 213 V CA 0.804 63.027 62.300 -0.128 0.000 1.097 213 V CB 0.774 32.585 31.823 -0.020 0.000 0.947 213 V HN 0.987 nan 8.190 nan 0.000 0.479 214 S N 5.085 120.628 115.700 -0.261 0.000 3.249 214 S HA 0.330 4.797 4.470 -0.006 0.000 0.237 214 S C -0.019 174.539 174.600 -0.070 0.000 1.007 214 S CA -0.031 58.139 58.200 -0.052 0.000 0.811 214 S CB 0.554 63.786 63.200 0.054 0.000 0.832 214 S HN 0.866 nan 8.310 nan 0.000 0.573 215 W N 0.168 121.258 121.300 -0.350 0.000 2.961 215 W HA 0.664 5.320 4.660 -0.007 0.000 0.368 215 W C -0.566 175.805 176.519 -0.246 0.000 1.213 215 W CA -0.570 56.582 57.345 -0.322 0.000 1.173 215 W CB 0.423 29.710 29.460 -0.287 0.000 1.487 215 W HN 0.649 nan 8.180 nan 0.000 0.585 216 G N 1.195 110.099 108.800 0.173 0.000 2.377 216 G HA2 0.393 4.349 3.960 -0.006 0.000 0.297 216 G HA3 0.393 4.349 3.960 -0.006 0.000 0.297 216 G C -2.034 173.017 174.900 0.251 0.000 1.547 216 G CA -1.129 44.021 45.100 0.084 0.000 0.833 216 G HN 0.662 nan 8.290 nan 0.000 0.583 220 c N -0.001 118.631 118.600 0.054 0.000 2.505 220 c HA 0.730 5.296 4.570 -0.006 0.000 0.342 220 c C 0.925 175.052 174.090 0.060 0.000 1.121 220 c CA 0.659 57.023 56.329 0.058 0.000 1.306 220 c CB 0.080 42.622 42.510 0.053 0.000 1.897 220 c HN 2.494 nan 8.230 nan 0.000 0.446 221 A N 3.221 126.095 122.820 0.090 0.000 2.905 221 A HA -0.165 4.151 4.320 -0.006 0.000 0.260 221 A C 0.489 178.133 177.584 0.100 0.000 1.398 221 A CA 1.328 53.441 52.037 0.127 0.000 0.840 221 A CB -2.010 17.045 19.000 0.091 0.000 1.059 221 A HN 0.822 nan 8.150 nan 0.000 0.647 222 L N -0.958 120.279 121.223 0.024 0.000 2.511 222 L HA 0.149 4.485 4.340 -0.006 0.000 0.184 222 L C 1.559 178.214 176.870 -0.358 0.000 1.382 222 L CA 0.286 55.057 54.840 -0.116 0.000 3.034 222 L CB -0.509 41.477 42.059 -0.121 0.000 2.913 222 L HN 0.454 nan 8.230 nan 0.000 1.071 223 D N 0.975 119.913 120.400 -2.436 0.000 3.057 223 D HA -0.192 4.445 4.640 -0.006 0.000 0.206 223 D C -0.069 175.465 176.300 -1.276 0.000 1.152 223 D CA 1.191 54.137 54.000 -1.756 0.000 0.654 223 D CB -0.620 39.448 40.800 -1.220 0.000 1.069 223 D HN 0.213 nan 8.370 nan 0.000 0.403 224 K N 0.008 119.891 120.400 -0.861 0.000 2.762 224 K HA 0.298 4.614 4.320 -0.006 0.000 0.180 224 K C -2.510 174.083 176.600 -0.011 0.000 1.067 224 K CA -1.625 54.376 56.287 -0.476 0.000 0.973 224 K CB 1.491 33.835 32.500 -0.261 0.000 1.290 224 K HN 0.031 nan 8.250 nan 0.000 0.604 225 P HA -0.014 nan 4.420 nan 0.000 0.270 225 P C 0.514 177.950 177.300 0.228 0.000 1.227 225 P CA -0.057 63.232 63.100 0.315 0.000 0.788 225 P CB 0.647 32.541 31.700 0.323 0.000 0.926 226 G N 0.088 108.981 108.800 0.156 0.000 2.415 226 G HA2 0.442 4.398 3.960 -0.006 0.000 0.269 226 G HA3 0.442 4.398 3.960 -0.006 0.000 0.269 226 G C -0.870 173.898 174.900 -0.221 0.000 1.209 226 G CA -0.305 44.759 45.100 -0.061 0.000 0.835 226 G HN 0.334 nan 8.290 nan 0.000 0.534 227 V N 2.198 121.659 119.914 -0.756 0.000 2.459 227 V HA 0.425 4.542 4.120 -0.006 0.000 0.295 227 V C -1.001 174.626 176.094 -0.778 0.000 1.029 227 V CA -0.667 61.141 62.300 -0.819 0.000 0.874 227 V CB 0.901 31.628 31.823 -1.826 0.000 0.985 227 V HN 0.612 nan 8.190 nan 0.000 0.438 228 Y N 0.954 121.116 120.300 -0.231 0.000 2.446 228 Y HA 0.473 5.019 4.550 -0.007 0.000 0.345 228 Y C 0.844 176.712 175.900 -0.054 0.000 0.984 228 Y CA -0.980 57.054 58.100 -0.111 0.000 1.058 228 Y CB 1.664 40.085 38.460 -0.064 0.000 1.220 228 Y HN 0.531 nan 8.280 nan 0.000 0.455 229 T N 3.349 117.950 114.554 0.079 0.000 2.853 229 T HA 0.078 4.425 4.350 -0.006 0.000 0.298 229 T C 0.383 175.130 174.700 0.078 0.000 0.978 229 T CA -0.325 61.793 62.100 0.030 0.000 1.152 229 T CB -0.014 68.769 68.868 -0.142 0.000 0.914 229 T HN 0.422 nan 8.240 nan 0.000 0.539 230 R N 4.019 124.602 120.500 0.139 0.000 2.441 230 R HA 0.168 4.504 4.340 -0.006 0.000 0.300 230 R C 1.158 177.607 176.300 0.249 0.000 1.284 230 R CA -0.291 55.886 56.100 0.129 0.000 1.069 230 R CB -0.319 29.966 30.300 -0.025 0.000 1.087 230 R HN 0.543 nan 8.270 nan 0.000 0.519 231 V N 2.488 122.499 119.914 0.162 0.000 2.317 231 V HA -0.357 3.759 4.120 -0.006 0.000 0.251 231 V C 2.280 178.511 176.094 0.228 0.000 1.065 231 V CA 2.375 64.783 62.300 0.181 0.000 1.049 231 V CB -0.615 31.258 31.823 0.084 0.000 0.651 231 V HN 0.891 nan 8.190 nan 0.000 0.450 232 S N -0.334 115.454 115.700 0.147 0.000 2.440 232 S HA -0.264 4.202 4.470 -0.006 0.000 0.238 232 S C 1.630 176.188 174.600 -0.069 0.000 1.010 232 S CA 1.799 60.031 58.200 0.054 0.000 0.972 232 S CB -0.638 62.570 63.200 0.013 0.000 0.774 232 S HN 0.748 nan 8.310 nan 0.000 0.501 233 H N -0.637 118.319 119.070 -0.190 0.000 2.539 233 H HA 0.396 4.948 4.556 -0.006 0.000 0.269 233 H C 0.146 175.248 175.328 -0.377 0.000 0.980 233 H CA -0.061 55.727 56.048 -0.433 0.000 1.152 233 H CB -0.084 29.381 29.762 -0.494 0.000 1.407 233 H HN 0.536 nan 8.280 nan 0.000 0.564 234 F N -0.908 119.096 119.950 0.090 0.000 2.688 234 F HA 0.190 4.714 4.527 -0.006 0.000 0.310 234 F C 1.423 177.357 175.800 0.223 0.000 1.098 234 F CA -0.069 58.033 58.000 0.171 0.000 1.228 234 F CB 0.157 39.239 39.000 0.137 0.000 1.042 234 F HN 0.030 nan 8.300 nan 0.000 0.557 235 L N 0.816 122.189 121.223 0.251 0.000 2.021 235 L HA -0.201 4.136 4.340 -0.006 0.000 0.215 235 L C -0.335 176.639 176.870 0.173 0.000 1.074 235 L CA 1.820 56.766 54.840 0.177 0.000 0.760 235 L CB -1.835 40.281 42.059 0.095 0.000 0.889 235 L HN 0.090 nan 8.230 nan 0.000 0.433 236 P HA -0.222 nan 4.420 nan 0.000 0.215 236 P C 1.245 178.666 177.300 0.201 0.000 1.157 236 P CA 1.393 64.580 63.100 0.144 0.000 0.868 236 P CB -0.121 31.661 31.700 0.136 0.000 0.788 237 W N 0.256 121.651 121.300 0.159 0.000 2.358 237 W HA -0.127 4.529 4.660 -0.007 0.000 0.303 237 W C 1.963 178.621 176.519 0.231 0.000 1.208 237 W CA 1.314 58.809 57.345 0.250 0.000 1.274 237 W CB -0.710 28.979 29.460 0.382 0.000 1.138 237 W HN -0.200 nan 8.180 nan 0.000 0.515 238 I N 0.355 121.119 120.570 0.324 0.000 2.142 238 I HA -0.328 3.838 4.170 -0.006 0.000 0.240 238 I C 2.619 178.623 176.117 -0.189 0.000 1.078 238 I CA 1.606 62.931 61.300 0.041 0.000 1.343 238 I CB -0.715 37.369 38.000 0.140 0.000 1.046 238 I HN -0.073 nan 8.210 nan 0.000 0.405 239 R N 0.725 121.160 120.500 -0.107 0.000 2.081 239 R HA -0.141 4.195 4.340 -0.006 0.000 0.235 239 R C 2.558 178.724 176.300 -0.223 0.000 1.131 239 R CA 1.870 57.873 56.100 -0.160 0.000 0.960 239 R CB -0.431 29.819 30.300 -0.083 0.000 0.856 239 R HN 0.477 nan 8.270 nan 0.000 0.436 240 S N -0.054 115.508 115.700 -0.230 0.000 2.442 240 S HA -0.131 4.335 4.470 -0.006 0.000 0.236 240 S C 1.536 175.836 174.600 -0.501 0.000 1.007 240 S CA 0.898 58.902 58.200 -0.326 0.000 0.965 240 S CB -0.293 62.708 63.200 -0.332 0.000 0.773 240 S HN 0.415 nan 8.310 nan 0.000 0.504 241 H N 1.123 119.891 119.070 -0.502 0.000 2.595 241 H HA 0.161 4.713 4.556 -0.006 0.000 0.265 241 H C 1.769 176.746 175.328 -0.584 0.000 0.953 241 H CA 1.476 57.197 56.048 -0.546 0.000 1.197 241 H CB 0.220 29.482 29.762 -0.833 0.000 1.438 241 H HN 0.725 nan 8.280 nan 0.000 0.531 242 T N -2.262 111.928 114.554 -0.607 0.000 3.086 242 T HA 0.154 4.500 4.350 -0.006 0.000 0.250 242 T C 1.592 176.112 174.700 -0.299 0.000 1.074 242 T CA -0.247 61.319 62.100 -0.891 0.000 0.988 242 T CB 0.593 68.745 68.868 -1.194 0.000 0.988 242 T HN 0.117 nan 8.240 nan 0.000 0.530 243 K N 0.955 121.243 120.400 -0.187 0.000 1.991 243 K HA 0.225 4.541 4.320 -0.006 0.000 0.208 243 K C 0.976 177.584 176.600 0.012 0.000 1.038 243 K CA 0.899 57.140 56.287 -0.075 0.000 0.943 243 K CB 0.153 32.595 32.500 -0.097 0.000 0.736 243 K HN 0.507 nan 8.250 nan 0.000 0.440 244 E N 0.000 120.202 120.200 0.003 0.000 2.725 244 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 244 E CA 0.000 56.422 56.400 0.037 0.000 0.976 244 E CB 0.000 29.710 29.700 0.017 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440