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 2r2w_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 0.000 176.078 176.117 -0.066 0.000 1.063 16 I CA 0.000 61.262 61.300 -0.064 0.000 1.566 16 I CB 0.000 37.926 38.000 -0.123 0.000 1.214 17 I N 4.602 125.152 120.570 -0.034 0.000 2.395 17 I HA 0.535 4.701 4.170 -0.007 0.000 0.289 17 I C 1.271 177.355 176.117 -0.055 0.000 1.023 17 I CA 0.789 62.072 61.300 -0.028 0.000 1.350 17 I CB 0.448 38.452 38.000 0.007 0.000 1.409 17 I HN 0.874 nan 8.210 nan 0.000 0.507 18 G N 4.691 113.446 108.800 -0.074 0.000 2.569 18 G HA2 0.151 4.107 3.960 -0.007 0.000 0.259 18 G HA3 0.151 4.107 3.960 -0.007 0.000 0.259 18 G C 0.324 175.140 174.900 -0.140 0.000 1.263 18 G CA 0.138 45.185 45.100 -0.088 0.000 0.928 18 G HN 1.711 nan 8.290 nan 0.000 0.572 19 G N -1.492 107.235 108.800 -0.122 0.000 2.593 19 G HA2 0.240 4.196 3.960 -0.007 0.000 0.237 19 G HA3 0.240 4.196 3.960 -0.007 0.000 0.237 19 G C -0.265 174.519 174.900 -0.192 0.000 1.312 19 G CA 1.085 46.099 45.100 -0.144 0.000 0.896 19 G HN 1.610 nan 8.290 nan 0.000 0.574 20 E N -1.314 118.758 120.200 -0.214 0.000 2.393 20 E HA 0.593 4.939 4.350 -0.007 0.000 0.273 20 E C -0.838 175.597 176.600 -0.275 0.000 0.918 20 E CA -0.802 55.470 56.400 -0.213 0.000 0.773 20 E CB 1.684 31.332 29.700 -0.087 0.000 1.275 20 E HN 0.334 nan 8.360 nan 0.000 0.451 21 F N 0.667 120.574 119.950 -0.072 0.000 2.410 21 F HA 0.322 4.847 4.527 -0.003 0.000 0.334 21 F C 1.026 176.765 175.800 -0.103 0.000 1.134 21 F CA 0.512 58.457 58.000 -0.091 0.000 1.227 21 F CB 1.486 40.448 39.000 -0.064 0.000 1.194 21 F HN 0.243 nan 8.300 nan 0.000 0.571 22 T N 0.036 114.624 114.554 0.056 0.000 2.778 22 T HA 0.598 4.943 4.350 -0.007 0.000 0.293 22 T C -0.731 173.934 174.700 -0.058 0.000 1.144 22 T CA -0.523 61.556 62.100 -0.035 0.000 1.010 22 T CB 1.361 70.162 68.868 -0.113 0.000 1.325 22 T HN 0.728 nan 8.240 nan 0.000 0.515 23 T N -0.004 114.503 114.554 -0.080 0.000 2.942 23 T HA 0.536 4.882 4.350 -0.007 0.000 0.289 23 T C 1.064 175.694 174.700 -0.117 0.000 1.044 23 T CA -0.693 61.362 62.100 -0.074 0.000 1.023 23 T CB 1.212 70.053 68.868 -0.046 0.000 1.123 23 T HN 0.392 nan 8.240 nan 0.000 0.512 24 I N 0.816 121.334 120.570 -0.086 0.000 2.614 24 I HA -0.022 4.144 4.170 -0.007 0.000 0.258 24 I C 2.161 178.200 176.117 -0.130 0.000 1.189 24 I CA 1.243 62.482 61.300 -0.101 0.000 1.462 24 I CB -0.660 37.338 38.000 -0.003 0.000 1.092 24 I HN 0.788 nan 8.210 nan 0.000 0.442 25 E N 0.143 120.288 120.200 -0.091 0.000 2.204 25 E HA -0.180 4.166 4.350 -0.007 0.000 0.195 25 E C 1.220 177.745 176.600 -0.126 0.000 0.990 25 E CA 0.996 57.347 56.400 -0.082 0.000 0.821 25 E CB -0.259 29.416 29.700 -0.043 0.000 0.750 25 E HN 0.571 nan 8.360 nan 0.000 0.477 26 N N 0.518 119.125 118.700 -0.154 0.000 2.412 26 N HA -0.021 4.715 4.740 -0.007 0.000 0.184 26 N C 0.173 175.481 175.510 -0.338 0.000 1.101 26 N CA 0.545 53.496 53.050 -0.166 0.000 0.881 26 N CB 0.619 39.042 38.487 -0.107 0.000 0.969 26 N HN 0.130 nan 8.380 nan 0.000 0.459 27 Q N -0.022 119.467 119.800 -0.518 0.000 2.632 27 Q HA 0.207 4.543 4.340 -0.007 0.000 0.352 27 Q C -2.022 173.372 176.000 -1.009 0.000 0.821 27 Q CA -1.091 54.116 55.803 -0.993 0.000 1.060 27 Q CB 1.406 29.796 28.738 -0.580 0.000 1.429 27 Q HN 0.178 nan 8.270 nan 0.000 0.391 28 P HA -0.152 nan 4.420 nan 0.000 0.222 28 P C 0.579 177.795 177.300 -0.140 0.000 1.142 28 P CA 1.228 64.129 63.100 -0.332 0.000 0.788 28 P CB -0.168 31.457 31.700 -0.125 0.000 0.767 29 W N -2.212 119.168 121.300 0.133 0.000 3.197 29 W HA 0.351 5.008 4.660 -0.005 0.000 0.274 29 W C 0.511 177.119 176.519 0.147 0.000 1.297 29 W CA -1.077 56.339 57.345 0.118 0.000 1.662 29 W CB -1.506 28.008 29.460 0.091 0.000 1.106 29 W HN -0.271 nan 8.180 nan 0.000 0.663 30 F N 3.051 122.927 119.950 -0.124 0.000 2.504 30 F HA 0.473 4.995 4.527 -0.007 0.000 0.369 30 F C 0.334 176.210 175.800 0.127 0.000 1.082 30 F CA -0.816 57.207 58.000 0.038 0.000 1.216 30 F CB 0.524 39.469 39.000 -0.090 0.000 1.108 30 F HN -0.015 nan 8.300 nan 0.000 0.554 31 A N 5.426 127.918 122.820 -0.547 0.000 2.318 31 A HA 0.801 5.117 4.320 -0.007 0.000 0.324 31 A C -0.950 176.402 177.584 -0.386 0.000 1.170 31 A CA -0.396 51.488 52.037 -0.255 0.000 0.810 31 A CB 0.704 19.640 19.000 -0.107 0.000 1.198 31 A HN 1.080 nan 8.150 nan 0.000 0.484 32 A N 2.944 125.847 122.820 0.139 0.000 2.260 32 A HA 0.684 5.000 4.320 -0.007 0.000 0.314 32 A C -0.437 177.359 177.584 0.355 0.000 1.257 32 A CA -0.313 51.974 52.037 0.417 0.000 0.871 32 A CB -0.056 19.404 19.000 0.767 0.000 1.166 32 A HN 0.732 nan 8.150 nan 0.000 0.522 33 I N 2.664 123.261 120.570 0.046 0.000 2.378 33 I HA 0.419 4.585 4.170 -0.007 0.000 0.291 33 I C -0.966 175.098 176.117 -0.087 0.000 0.992 33 I CA -0.376 60.975 61.300 0.085 0.000 1.154 33 I CB 1.154 39.191 38.000 0.061 0.000 1.315 33 I HN 0.668 nan 8.210 nan 0.000 0.448 34 Y N 4.356 124.787 120.300 0.218 0.000 2.562 34 Y HA 0.646 5.193 4.550 -0.006 0.000 0.343 34 Y C -0.028 175.989 175.900 0.194 0.000 1.025 34 Y CA -0.966 57.255 58.100 0.202 0.000 1.082 34 Y CB 1.940 40.550 38.460 0.250 0.000 1.264 34 Y HN 0.431 nan 8.280 nan 0.000 0.478 35 R N 1.524 122.170 120.500 0.243 0.000 2.534 35 R HA 0.504 4.840 4.340 -0.007 0.000 0.301 35 R C -1.077 175.218 176.300 -0.010 0.000 0.961 35 R CA -0.841 55.234 56.100 -0.041 0.000 0.871 35 R CB 1.094 31.291 30.300 -0.172 0.000 1.170 35 R HN 0.764 nan 8.270 nan 0.000 0.446 36 R N 1.838 122.292 120.500 -0.077 0.000 2.438 36 R HA 0.107 4.443 4.340 -0.007 0.000 0.287 36 R C -0.195 176.077 176.300 -0.047 0.000 1.077 36 R CA 0.263 56.343 56.100 -0.034 0.000 1.034 36 R CB 1.040 31.316 30.300 -0.040 0.000 0.993 36 R HN 0.965 nan 8.270 nan 0.000 0.459 37 S N 0.216 115.927 115.700 0.017 0.000 4.427 37 S HA -0.174 4.292 4.470 -0.007 0.000 0.806 37 S C -0.104 174.525 174.600 0.047 0.000 1.224 37 S CA -0.281 57.937 58.200 0.031 0.000 1.100 37 S CB -0.374 62.846 63.200 0.033 0.000 2.015 37 S HN 0.356 nan 8.310 nan 0.000 0.316 38 V N 4.922 124.878 119.914 0.070 0.000 2.350 38 V HA 0.635 4.751 4.120 -0.007 0.000 0.285 38 V C 0.779 177.010 176.094 0.228 0.000 1.014 38 V CA -0.042 62.331 62.300 0.122 0.000 0.831 38 V CB 1.200 33.069 31.823 0.076 0.000 1.000 38 V HN 1.224 nan 8.190 nan 0.000 0.433 39 T N 1.619 116.321 114.554 0.247 0.000 2.902 39 T HA 0.583 4.929 4.350 -0.007 0.000 0.283 39 T C -0.560 174.351 174.700 0.351 0.000 1.009 39 T CA -0.596 61.675 62.100 0.286 0.000 1.051 39 T CB 1.381 70.354 68.868 0.174 0.000 0.999 39 T HN 0.395 nan 8.240 nan 0.000 0.474 40 Y N 2.294 122.676 120.300 0.136 0.000 2.425 40 Y HA 0.377 4.923 4.550 -0.006 0.000 0.331 40 Y C 0.629 176.528 175.900 -0.001 0.000 1.157 40 Y CA -0.180 57.813 58.100 -0.178 0.000 1.372 40 Y CB 0.525 38.865 38.460 -0.200 0.000 1.253 40 Y HN 0.509 nan 8.280 nan 0.000 0.536 41 V N 3.345 122.905 119.914 -0.591 0.000 2.854 41 V HA 0.122 4.238 4.120 -0.007 0.000 0.236 41 V C 0.160 175.910 176.094 -0.573 0.000 1.157 41 V CA 0.491 62.576 62.300 -0.359 0.000 1.187 41 V CB 0.410 32.170 31.823 -0.104 0.000 0.949 41 V HN 0.832 nan 8.190 nan 0.000 0.488 42 c N -1.509 116.563 118.600 -0.879 0.000 3.295 42 c HA 0.680 5.246 4.570 -0.007 0.000 0.341 42 c C 0.510 174.346 174.090 -0.424 0.000 1.418 42 c CA -0.619 55.362 56.329 -0.579 0.000 1.240 42 c CB 0.956 43.197 42.510 -0.449 0.000 1.562 42 c HN 0.533 nan 8.230 nan 0.000 0.457 43 G N -0.335 108.416 108.800 -0.082 0.000 2.531 43 G HA2 0.791 4.747 3.960 -0.007 0.000 0.313 43 G HA3 0.791 4.747 3.960 -0.007 0.000 0.313 43 G C -0.235 174.566 174.900 -0.166 0.000 1.238 43 G CA 0.270 45.343 45.100 -0.044 0.000 0.994 43 G HN 1.502 nan 8.290 nan 0.000 0.493 44 G N -1.858 106.747 108.800 -0.325 0.000 2.495 44 G HA2 0.540 4.496 3.960 -0.007 0.000 0.294 44 G HA3 0.540 4.496 3.960 -0.007 0.000 0.294 44 G C -1.394 173.429 174.900 -0.128 0.000 1.397 44 G CA -0.281 44.734 45.100 -0.143 0.000 0.790 44 G HN 0.920 nan 8.290 nan 0.000 0.486 45 S N -0.868 114.843 115.700 0.018 0.000 2.547 45 S HA 0.530 4.996 4.470 -0.007 0.000 0.281 45 S C -1.079 173.589 174.600 0.113 0.000 1.118 45 S CA -0.506 57.771 58.200 0.128 0.000 0.947 45 S CB 1.814 65.114 63.200 0.167 0.000 1.053 45 S HN 0.768 nan 8.310 nan 0.000 0.482 46 L N 4.712 126.030 121.223 0.159 0.000 2.325 46 L HA 0.449 4.785 4.340 -0.007 0.000 0.284 46 L C 0.650 177.595 176.870 0.126 0.000 1.089 46 L CA 0.118 55.029 54.840 0.119 0.000 0.836 46 L CB -0.036 42.093 42.059 0.117 0.000 1.184 46 L HN 0.814 nan 8.230 nan 0.000 0.444 47 I N 1.006 121.641 120.570 0.108 0.000 3.783 47 I HA 0.334 4.500 4.170 -0.007 0.000 0.310 47 I C 0.304 176.473 176.117 0.087 0.000 1.274 47 I CA 0.190 61.539 61.300 0.081 0.000 1.294 47 I CB -0.078 37.959 38.000 0.061 0.000 1.051 47 I HN 0.601 nan 8.210 nan 0.000 0.435 48 S N -0.826 114.946 115.700 0.121 0.000 2.587 48 S HA 0.473 4.939 4.470 -0.007 0.000 0.269 48 S C -2.535 172.122 174.600 0.094 0.000 1.154 48 S CA -0.867 57.408 58.200 0.125 0.000 0.824 48 S CB 1.451 64.762 63.200 0.185 0.000 1.118 48 S HN -0.235 nan 8.310 nan 0.000 0.462 49 P HA -0.016 nan 4.420 nan 0.000 0.217 49 P C 0.762 178.000 177.300 -0.103 0.000 1.151 49 P CA 1.360 64.458 63.100 -0.003 0.000 0.849 49 P CB -0.125 31.587 31.700 0.021 0.000 0.787 50 c N -5.019 113.530 118.600 -0.085 0.000 3.038 50 c HA 0.249 4.815 4.570 -0.007 0.000 0.279 50 c C 0.301 174.063 174.090 -0.546 0.000 1.276 50 c CA -0.610 55.522 56.329 -0.329 0.000 1.697 50 c CB -1.469 40.823 42.510 -0.362 0.000 2.032 50 c HN 0.195 nan 8.230 nan 0.000 0.636 51 W N -0.087 121.142 121.300 -0.117 0.000 2.739 51 W HA 0.635 5.292 4.660 -0.006 0.000 0.331 51 W C -0.779 175.685 176.519 -0.092 0.000 1.049 51 W CA -0.530 56.754 57.345 -0.103 0.000 1.234 51 W CB 1.004 30.422 29.460 -0.070 0.000 1.404 51 W HN -0.354 nan 8.180 nan 0.000 0.477 52 V N 5.060 125.059 119.914 0.141 0.000 2.555 52 V HA 0.479 4.595 4.120 -0.007 0.000 0.302 52 V C -0.518 175.645 176.094 0.116 0.000 1.038 52 V CA -1.178 61.166 62.300 0.072 0.000 0.887 52 V CB 1.883 33.691 31.823 -0.025 0.000 0.991 52 V HN 0.516 nan 8.190 nan 0.000 0.434 53 I N 3.314 123.944 120.570 0.100 0.000 2.441 53 I HA 0.695 4.861 4.170 -0.007 0.000 0.295 53 I C 0.126 176.288 176.117 0.075 0.000 0.994 53 I CA 0.562 61.926 61.300 0.107 0.000 1.144 53 I CB 1.850 39.915 38.000 0.108 0.000 1.314 53 I HN 0.768 nan 8.210 nan 0.000 0.445 54 S N 4.528 120.279 115.700 0.085 0.000 3.359 54 S HA 0.857 5.323 4.470 -0.007 0.000 0.323 54 S C -1.265 173.347 174.600 0.021 0.000 1.143 54 S CA -0.238 57.999 58.200 0.063 0.000 0.989 54 S CB 1.372 64.660 63.200 0.146 0.000 1.375 54 S HN 0.752 nan 8.310 nan 0.000 0.728 55 A N 0.654 123.433 122.820 -0.070 0.000 2.337 55 A HA 0.615 4.931 4.320 -0.007 0.000 0.329 55 A C 0.723 178.166 177.584 -0.235 0.000 1.146 55 A CA -0.248 51.679 52.037 -0.184 0.000 0.800 55 A CB 0.868 19.668 19.000 -0.334 0.000 1.220 55 A HN 0.692 nan 8.150 nan 0.000 0.472 56 T N 0.993 115.431 114.554 -0.193 0.000 2.867 56 T HA -0.128 4.217 4.350 -0.007 0.000 0.268 56 T C 1.680 176.083 174.700 -0.494 0.000 1.057 56 T CA 1.915 63.857 62.100 -0.264 0.000 1.136 56 T CB -0.486 68.154 68.868 -0.380 0.000 0.874 56 T HN 0.879 nan 8.240 nan 0.000 0.466 57 H N -0.360 118.418 119.070 -0.488 0.000 2.541 57 H HA -0.023 4.529 4.556 -0.007 0.000 0.289 57 H C 1.858 176.993 175.328 -0.322 0.000 1.054 57 H CA 0.952 56.802 56.048 -0.331 0.000 1.250 57 H CB -0.976 28.781 29.762 -0.008 0.000 1.369 57 H HN 0.390 nan 8.280 nan 0.000 0.578 58 c N 0.475 118.581 118.600 -0.824 0.000 2.450 58 c HA 0.110 4.676 4.570 -0.007 0.000 0.279 58 c C 0.891 174.432 174.090 -0.915 0.000 1.335 58 c CA -0.009 55.711 56.329 -1.014 0.000 1.749 58 c CB -0.930 40.584 42.510 -1.659 0.000 1.963 58 c HN 0.332 nan 8.230 nan 0.000 0.501 59 F N 0.572 120.420 119.950 -0.170 0.000 2.572 59 F HA 0.584 5.107 4.527 -0.007 0.000 0.342 59 F C -1.775 174.004 175.800 -0.034 0.000 1.064 59 F CA -1.798 56.144 58.000 -0.096 0.000 1.008 59 F CB -0.322 38.530 39.000 -0.247 0.000 1.303 59 F HN -0.167 nan 8.300 nan 0.000 0.492 60 P HA 0.236 nan 4.420 nan 0.000 0.433 60 P C -0.764 176.636 177.300 0.167 0.000 1.321 60 P CA -0.315 62.892 63.100 0.179 0.000 1.766 60 P CB 0.958 32.725 31.700 0.111 0.000 1.788 61 K N 0.677 121.209 120.400 0.221 0.000 2.399 61 K HA 0.212 4.528 4.320 -0.007 0.000 0.247 61 K C 0.778 177.518 176.600 0.234 0.000 1.036 61 K CA -0.355 56.026 56.287 0.156 0.000 0.977 61 K CB 0.538 33.092 32.500 0.090 0.000 1.272 61 K HN -0.327 nan 8.250 nan 0.000 0.501 62 E N 0.060 120.312 120.200 0.086 0.000 3.729 62 E HA -0.302 4.044 4.350 -0.007 0.000 0.234 62 E C 0.421 177.032 176.600 0.017 0.000 0.708 62 E CA 2.009 58.434 56.400 0.043 0.000 0.924 62 E CB -0.793 28.918 29.700 0.018 0.000 1.497 62 E HN 0.613 nan 8.360 nan 0.000 0.422 63 D N -0.844 119.539 120.400 -0.028 0.000 2.328 63 D HA 0.022 4.658 4.640 -0.007 0.000 0.226 63 D C 0.138 176.235 176.300 -0.339 0.000 1.066 63 D CA 0.366 54.247 54.000 -0.199 0.000 0.861 63 D CB -0.097 40.516 40.800 -0.311 0.000 0.912 63 D HN 0.278 nan 8.370 nan 0.000 0.521 64 Y N -0.250 120.074 120.300 0.041 0.000 2.509 64 Y HA 0.527 5.073 4.550 -0.007 0.000 0.341 64 Y C 0.350 176.280 175.900 0.050 0.000 1.038 64 Y CA -0.883 57.257 58.100 0.066 0.000 1.089 64 Y CB 1.905 40.393 38.460 0.047 0.000 1.241 64 Y HN -0.323 nan 8.280 nan 0.000 0.468 65 I N 2.206 122.937 120.570 0.269 0.000 2.582 65 I HA 0.482 4.648 4.170 -0.007 0.000 0.292 65 I C -1.336 174.913 176.117 0.219 0.000 1.066 65 I CA -0.980 60.407 61.300 0.145 0.000 1.053 65 I CB 2.077 40.117 38.000 0.066 0.000 1.241 65 I HN 0.214 nan 8.210 nan 0.000 0.421 66 V N 5.966 125.947 119.914 0.111 0.000 2.495 66 V HA 0.437 4.553 4.120 -0.007 0.000 0.298 66 V C -1.172 175.008 176.094 0.143 0.000 1.031 66 V CA -0.683 61.730 62.300 0.189 0.000 0.871 66 V CB 1.785 33.683 31.823 0.126 0.000 0.988 66 V HN 0.419 nan 8.190 nan 0.000 0.432 67 Y N 4.362 124.861 120.300 0.332 0.000 2.429 67 Y HA 0.740 5.287 4.550 -0.006 0.000 0.342 67 Y C -0.108 175.971 175.900 0.299 0.000 1.004 67 Y CA -0.619 57.667 58.100 0.310 0.000 1.075 67 Y CB 1.942 40.587 38.460 0.309 0.000 1.214 67 Y HN 0.422 nan 8.280 nan 0.000 0.455 68 L N 1.232 122.739 121.223 0.473 0.000 2.370 68 L HA 0.628 4.964 4.340 -0.007 0.000 0.266 68 L C 0.621 177.677 176.870 0.310 0.000 1.002 68 L CA -0.816 54.234 54.840 0.349 0.000 0.818 68 L CB 2.230 44.487 42.059 0.331 0.000 1.325 68 L HN 0.865 nan 8.230 nan 0.000 0.418 69 G N 1.436 110.377 108.800 0.236 0.000 2.160 69 G HA2 -0.295 3.661 3.960 -0.007 0.000 0.251 69 G HA3 -0.295 3.661 3.960 -0.007 0.000 0.251 69 G C 0.016 175.020 174.900 0.173 0.000 1.008 69 G CA 0.368 45.571 45.100 0.173 0.000 0.724 69 G HN 0.599 nan 8.290 nan 0.000 0.514 70 R N -0.161 120.481 120.500 0.237 0.000 2.338 70 R HA 0.686 5.022 4.340 -0.007 0.000 0.317 70 R C 1.193 177.645 176.300 0.254 0.000 0.968 70 R CA 0.142 56.370 56.100 0.214 0.000 0.849 70 R CB 0.950 31.389 30.300 0.230 0.000 1.128 70 R HN 0.018 nan 8.270 nan 0.000 0.448 71 S N 2.989 118.796 115.700 0.178 0.000 2.497 71 S HA 0.250 4.716 4.470 -0.007 0.000 0.218 71 S C 0.088 174.873 174.600 0.309 0.000 1.023 71 S CA 0.061 58.363 58.200 0.170 0.000 0.913 71 S CB 0.264 63.501 63.200 0.061 0.000 0.800 71 S HN 0.531 nan 8.310 nan 0.000 0.505 72 R N 0.354 120.992 120.500 0.230 0.000 2.711 72 R HA 0.439 4.775 4.340 -0.007 0.000 0.284 72 R C 0.560 176.777 176.300 -0.137 0.000 0.968 72 R CA -0.533 55.647 56.100 0.133 0.000 0.924 72 R CB 1.178 31.491 30.300 0.022 0.000 1.162 72 R HN 0.060 nan 8.270 nan 0.000 0.465 73 L N 1.237 122.211 121.223 -0.415 0.000 1.994 73 L HA -0.135 4.201 4.340 -0.007 0.000 0.208 73 L C 0.667 177.414 176.870 -0.204 0.000 1.071 73 L CA 1.585 56.039 54.840 -0.644 0.000 0.745 73 L CB 0.062 41.767 42.059 -0.589 0.000 0.892 73 L HN 0.637 nan 8.230 nan 0.000 0.431 74 N N -0.717 117.902 118.700 -0.136 0.000 2.200 74 N HA 0.080 4.816 4.740 -0.007 0.000 0.224 74 N C -0.397 175.051 175.510 -0.103 0.000 1.179 74 N CA 0.241 53.239 53.050 -0.087 0.000 0.877 74 N CB 0.915 39.374 38.487 -0.047 0.000 1.072 74 N HN 0.238 nan 8.380 nan 0.000 0.519 75 S N -0.494 115.137 115.700 -0.114 0.000 2.599 75 S HA 0.467 4.933 4.470 -0.007 0.000 0.287 75 S C -0.411 174.115 174.600 -0.122 0.000 1.105 75 S CA -0.948 57.192 58.200 -0.100 0.000 0.899 75 S CB 1.994 65.155 63.200 -0.065 0.000 1.100 75 S HN -0.085 nan 8.310 nan 0.000 0.482 76 N N 0.979 119.618 118.700 -0.102 0.000 2.444 76 N HA 0.382 5.118 4.740 -0.007 0.000 0.255 76 N C -0.718 174.762 175.510 -0.048 0.000 1.255 76 N CA 0.206 53.200 53.050 -0.093 0.000 0.933 76 N CB 0.907 39.360 38.487 -0.057 0.000 1.143 76 N HN 0.685 nan 8.380 nan 0.000 0.453 77 T N 0.748 115.287 114.554 -0.025 0.000 2.848 77 T HA 0.142 4.488 4.350 -0.007 0.000 0.285 77 T C -0.315 174.397 174.700 0.020 0.000 0.995 77 T CA -0.803 61.300 62.100 0.006 0.000 0.970 77 T CB 1.271 70.157 68.868 0.030 0.000 0.976 77 T HN 0.388 nan 8.240 nan 0.000 0.441 78 Q N 1.666 121.475 119.800 0.015 0.000 2.247 78 Q HA 0.373 4.709 4.340 -0.007 0.000 0.288 78 Q C 1.021 177.039 176.000 0.031 0.000 1.079 78 Q CA 0.490 56.304 55.803 0.018 0.000 0.932 78 Q CB -0.159 28.586 28.738 0.011 0.000 1.133 78 Q HN 1.014 nan 8.270 nan 0.000 0.377 79 G N 2.027 110.849 108.800 0.037 0.000 2.176 79 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.232 79 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.232 79 G C -0.079 174.865 174.900 0.074 0.000 0.986 79 G CA 0.103 45.233 45.100 0.048 0.000 0.643 79 G HN 0.912 nan 8.290 nan 0.000 0.522 80 E N 0.576 120.829 120.200 0.088 0.000 2.408 80 E HA 0.608 4.954 4.350 -0.007 0.000 0.259 80 E C 0.090 176.771 176.600 0.136 0.000 1.110 80 E CA -0.257 56.231 56.400 0.147 0.000 0.929 80 E CB 0.598 30.398 29.700 0.166 0.000 0.971 80 E HN 0.134 nan 8.360 nan 0.000 0.438 81 M N 1.728 121.433 119.600 0.176 0.000 2.393 81 M HA 0.324 4.800 4.480 -0.007 0.000 0.299 81 M C -0.706 175.517 176.300 -0.128 0.000 1.103 81 M CA -0.714 54.573 55.300 -0.021 0.000 0.910 81 M CB 1.801 34.391 32.600 -0.017 0.000 1.659 81 M HN 0.618 nan 8.290 nan 0.000 0.445 82 K N 2.050 122.179 120.400 -0.451 0.000 2.182 82 K HA 0.764 5.080 4.320 -0.007 0.000 0.262 82 K C -1.779 174.370 176.600 -0.752 0.000 0.957 82 K CA -0.153 55.754 56.287 -0.633 0.000 0.842 82 K CB 1.207 33.367 32.500 -0.566 0.000 1.099 82 K HN 0.469 nan 8.250 nan 0.000 0.438 83 F N 1.153 120.949 119.950 -0.257 0.000 2.603 83 F HA 0.378 4.902 4.527 -0.005 0.000 0.317 83 F C 0.222 175.938 175.800 -0.140 0.000 1.066 83 F CA -0.922 56.984 58.000 -0.157 0.000 0.941 83 F CB 1.777 40.706 39.000 -0.117 0.000 1.291 83 F HN 0.378 nan 8.300 nan 0.000 0.472 84 E N 0.506 120.767 120.200 0.101 0.000 2.243 84 E HA 0.536 4.882 4.350 -0.007 0.000 0.260 84 E C -1.140 175.470 176.600 0.017 0.000 0.985 84 E CA -0.790 55.630 56.400 0.033 0.000 0.858 84 E CB 2.317 32.018 29.700 0.002 0.000 1.210 84 E HN 0.217 nan 8.360 nan 0.000 0.411 85 V N 1.713 121.622 119.914 -0.009 0.000 2.333 85 V HA 0.073 4.189 4.120 -0.007 0.000 0.274 85 V C 1.391 177.432 176.094 -0.088 0.000 1.028 85 V CA -0.132 62.123 62.300 -0.075 0.000 0.851 85 V CB 1.158 32.932 31.823 -0.082 0.000 1.000 85 V HN 0.719 nan 8.190 nan 0.000 0.456 86 E N 4.445 124.560 120.200 -0.141 0.000 2.158 86 E HA -0.007 4.339 4.350 -0.007 0.000 0.191 86 E C 0.707 177.234 176.600 -0.122 0.000 0.982 86 E CA 0.551 56.873 56.400 -0.129 0.000 0.823 86 E CB 0.317 29.914 29.700 -0.172 0.000 0.766 86 E HN 0.786 nan 8.360 nan 0.000 0.468 87 N N -0.286 118.316 118.700 -0.164 0.000 2.455 87 N HA 0.193 4.929 4.740 -0.007 0.000 0.285 87 N C -2.147 173.288 175.510 -0.127 0.000 1.080 87 N CA -0.553 52.432 53.050 -0.108 0.000 0.932 87 N CB 1.330 39.779 38.487 -0.063 0.000 1.610 87 N HN -0.035 nan 8.380 nan 0.000 0.493 88 L N 5.728 126.880 121.223 -0.118 0.000 2.294 88 L HA 0.599 4.935 4.340 -0.007 0.000 0.283 88 L C -1.315 175.492 176.870 -0.106 0.000 1.015 88 L CA -0.397 54.326 54.840 -0.195 0.000 0.831 88 L CB 0.779 42.669 42.059 -0.281 0.000 1.217 88 L HN 0.467 nan 8.230 nan 0.000 0.420 89 I N 6.545 127.076 120.570 -0.066 0.000 2.354 89 I HA 0.331 4.497 4.170 -0.007 0.000 0.286 89 I C -0.484 175.667 176.117 0.057 0.000 1.007 89 I CA -0.451 60.834 61.300 -0.024 0.000 1.167 89 I CB 1.042 38.990 38.000 -0.087 0.000 1.320 89 I HN 0.467 nan 8.210 nan 0.000 0.458 90 L N 4.944 126.212 121.223 0.075 0.000 2.352 90 L HA 0.428 4.764 4.340 -0.007 0.000 0.269 90 L C 0.047 177.048 176.870 0.220 0.000 1.034 90 L CA -0.899 54.018 54.840 0.129 0.000 0.806 90 L CB 1.139 43.243 42.059 0.075 0.000 1.244 90 L HN 0.520 nan 8.230 nan 0.000 0.447 91 H N 1.156 120.274 119.070 0.079 0.000 2.767 91 H HA 0.014 4.566 4.556 -0.007 0.000 0.316 91 H C 0.814 176.223 175.328 0.134 0.000 1.059 91 H CA 0.177 56.243 56.048 0.029 0.000 1.461 91 H CB 1.045 30.617 29.762 -0.316 0.000 1.475 91 H HN 0.500 nan 8.280 nan 0.000 0.531 92 K N 2.961 123.505 120.400 0.239 0.000 2.283 92 K HA -0.112 4.204 4.320 -0.007 0.000 0.202 92 K C -0.014 176.774 176.600 0.314 0.000 1.048 92 K CA 1.374 57.814 56.287 0.256 0.000 0.948 92 K CB 0.337 32.951 32.500 0.190 0.000 0.742 92 K HN 0.688 nan 8.250 nan 0.000 0.458 93 D N 0.127 120.828 120.400 0.501 0.000 2.427 93 D HA -0.038 4.598 4.640 -0.007 0.000 0.224 93 D C -0.578 175.811 176.300 0.149 0.000 1.157 93 D CA -0.190 53.971 54.000 0.268 0.000 0.828 93 D CB -0.117 40.819 40.800 0.226 0.000 0.974 93 D HN 0.201 nan 8.370 nan 0.000 0.498 94 Y N 2.682 123.039 120.300 0.095 0.000 2.497 94 Y HA 0.221 4.767 4.550 -0.006 0.000 0.334 94 Y C 0.242 176.166 175.900 0.041 0.000 1.199 94 Y CA -0.334 57.788 58.100 0.037 0.000 1.425 94 Y CB 0.576 39.076 38.460 0.068 0.000 1.291 94 Y HN -0.082 nan 8.280 nan 0.000 0.562 95 S N 3.958 119.119 115.700 -0.899 0.000 2.552 95 S HA 0.905 5.371 4.470 -0.007 0.000 0.272 95 S C -1.443 172.695 174.600 -0.769 0.000 1.150 95 S CA -0.509 57.281 58.200 -0.684 0.000 0.849 95 S CB 1.061 64.086 63.200 -0.292 0.000 1.113 95 S HN 1.287 nan 8.310 nan 0.000 0.458 96 A N 1.584 124.046 122.820 -0.598 0.000 2.435 96 A HA 0.809 5.125 4.320 -0.007 0.000 0.296 96 A C 0.928 178.249 177.584 -0.439 0.000 1.147 96 A CA -1.129 50.500 52.037 -0.681 0.000 0.775 96 A CB 0.415 18.905 19.000 -0.849 0.000 1.340 96 A HN 1.074 nan 8.150 nan 0.000 0.427 97 L N 0.420 121.438 121.223 -0.340 0.000 2.082 97 L HA -0.293 4.043 4.340 -0.007 0.000 0.223 97 L C 1.854 178.160 176.870 -0.940 0.000 1.086 97 L CA 1.876 56.469 54.840 -0.413 0.000 0.793 97 L CB -0.703 41.196 42.059 -0.267 0.000 0.896 97 L HN 0.821 nan 8.230 nan 0.000 0.441 98 A N -0.753 121.229 122.820 -1.397 0.000 2.407 98 A HA 0.218 4.534 4.320 -0.007 0.000 0.248 98 A C -0.272 176.501 177.584 -1.351 0.000 1.082 98 A CA -0.012 50.778 52.037 -2.079 0.000 0.785 98 A CB -0.030 18.087 19.000 -1.471 0.000 1.020 98 A HN 0.304 nan 8.150 nan 0.000 0.489 99 H N 1.644 119.936 119.070 -1.297 0.000 2.547 99 H HA 0.309 4.862 4.556 -0.006 0.000 0.342 99 H C -0.789 174.229 175.328 -0.517 0.000 1.048 99 H CA -0.470 55.203 56.048 -0.624 0.000 1.204 99 H CB 1.103 30.742 29.762 -0.205 0.000 1.493 99 H HN 0.767 nan 8.280 nan 0.000 0.511 100 H N 2.410 121.351 119.070 -0.215 0.000 2.479 100 H HA 0.072 4.624 4.556 -0.007 0.000 0.335 100 H C 0.509 175.797 175.328 -0.068 0.000 1.142 100 H CA -0.620 55.365 56.048 -0.104 0.000 1.234 100 H CB 1.269 30.933 29.762 -0.163 0.000 1.503 100 H HN 0.694 nan 8.280 nan 0.000 0.510 101 N N 1.643 120.386 118.700 0.072 0.000 2.714 101 N HA -0.204 4.532 4.740 -0.007 0.000 0.252 101 N C -0.539 174.887 175.510 -0.140 0.000 1.014 101 N CA 0.682 53.618 53.050 -0.189 0.000 0.735 101 N CB -0.900 37.278 38.487 -0.515 0.000 0.924 101 N HN 0.623 nan 8.380 nan 0.000 0.540 102 D N 1.142 121.537 120.400 -0.008 0.000 2.558 102 D HA 0.434 5.070 4.640 -0.007 0.000 0.221 102 D C 0.031 176.242 176.300 -0.149 0.000 1.143 102 D CA 0.026 54.094 54.000 0.114 0.000 1.010 102 D CB -0.179 40.787 40.800 0.277 0.000 1.068 102 D HN 0.465 nan 8.370 nan 0.000 0.511 103 I N 0.930 121.342 120.570 -0.264 0.000 2.775 103 I HA 0.662 4.828 4.170 -0.007 0.000 0.295 103 I C -1.827 174.194 176.117 -0.159 0.000 1.287 103 I CA -0.579 60.536 61.300 -0.308 0.000 1.029 103 I CB 1.764 39.367 38.000 -0.661 0.000 1.282 103 I HN 0.261 nan 8.210 nan 0.000 0.426 104 A N 6.966 129.815 122.820 0.048 0.000 2.587 104 A HA 0.856 5.172 4.320 -0.007 0.000 0.293 104 A C -2.154 175.572 177.584 0.237 0.000 1.087 104 A CA -0.555 51.605 52.037 0.205 0.000 0.692 104 A CB 1.878 20.977 19.000 0.164 0.000 1.291 104 A HN 0.615 nan 8.150 nan 0.000 0.407 105 L N 0.740 122.091 121.223 0.213 0.000 2.386 105 L HA 0.627 4.963 4.340 -0.007 0.000 0.271 105 L C -1.539 175.399 176.870 0.114 0.000 0.993 105 L CA -0.681 54.272 54.840 0.189 0.000 0.819 105 L CB 1.933 44.075 42.059 0.139 0.000 1.294 105 L HN 0.570 nan 8.230 nan 0.000 0.414 106 L N 3.634 124.912 121.223 0.093 0.000 2.349 106 L HA 0.439 4.775 4.340 -0.007 0.000 0.278 106 L C -0.216 176.518 176.870 -0.227 0.000 0.996 106 L CA -0.232 54.538 54.840 -0.116 0.000 0.825 106 L CB 1.678 43.596 42.059 -0.235 0.000 1.243 106 L HN 0.394 nan 8.230 nan 0.000 0.412 107 K N 4.798 124.890 120.400 -0.512 0.000 2.258 107 K HA 0.625 4.941 4.320 -0.007 0.000 0.284 107 K C -0.513 175.753 176.600 -0.557 0.000 1.051 107 K CA -0.436 55.239 56.287 -1.020 0.000 0.923 107 K CB 0.734 32.487 32.500 -1.245 0.000 1.046 107 K HN 0.688 nan 8.250 nan 0.000 0.474 108 I N 1.467 121.722 120.570 -0.525 0.000 2.707 108 I HA 0.648 4.814 4.170 -0.007 0.000 0.309 108 I C -0.651 175.330 176.117 -0.228 0.000 1.001 108 I CA -1.085 60.012 61.300 -0.339 0.000 1.129 108 I CB 1.780 39.498 38.000 -0.471 0.000 1.308 108 I HN 0.725 nan 8.210 nan 0.000 0.466 109 R N 2.106 122.620 120.500 0.023 0.000 2.716 109 R HA 0.535 4.871 4.340 -0.007 0.000 0.271 109 R C -1.074 175.381 176.300 0.258 0.000 1.028 109 R CA -1.097 55.084 56.100 0.136 0.000 0.883 109 R CB 0.866 31.164 30.300 -0.004 0.000 1.250 109 R HN 0.693 nan 8.270 nan 0.000 0.465 110 R N 0.018 120.545 120.500 0.046 0.000 2.305 110 R HA -0.228 4.108 4.340 -0.007 0.000 0.303 110 R C -0.206 176.187 176.300 0.155 0.000 0.969 110 R CA 1.213 57.357 56.100 0.072 0.000 1.020 110 R CB -0.550 29.789 30.300 0.066 0.000 0.784 110 R HN 0.631 nan 8.270 nan 0.000 0.428 111 c N 0.185 118.847 118.600 0.103 0.000 2.478 111 c HA 0.577 5.143 4.570 -0.007 0.000 0.379 111 c C 1.029 175.219 174.090 0.167 0.000 1.470 111 c CA -0.396 55.964 56.329 0.052 0.000 2.066 111 c CB 0.892 43.364 42.510 -0.063 0.000 2.001 111 c HN 0.852 nan 8.230 nan 0.000 0.550 112 A N 0.989 123.807 122.820 -0.003 0.000 2.477 112 A HA 0.374 4.690 4.320 -0.007 0.000 0.246 112 A C -0.238 177.425 177.584 0.132 0.000 1.078 112 A CA 0.257 52.384 52.037 0.150 0.000 0.770 112 A CB 0.114 19.095 19.000 -0.031 0.000 1.011 112 A HN 0.775 nan 8.150 nan 0.000 0.494 113 Q N 1.937 121.836 119.800 0.165 0.000 2.347 113 Q HA 0.376 4.712 4.340 -0.007 0.000 0.262 113 Q C -2.492 173.569 176.000 0.103 0.000 0.980 113 Q CA -1.867 54.001 55.803 0.108 0.000 0.867 113 Q CB 0.852 29.646 28.738 0.094 0.000 1.242 113 Q HN 0.458 nan 8.270 nan 0.000 0.453 114 P HA 0.051 nan 4.420 nan 0.000 0.266 114 P C -0.393 176.953 177.300 0.076 0.000 1.195 114 P CA 0.350 63.501 63.100 0.085 0.000 0.768 114 P CB 0.813 32.559 31.700 0.077 0.000 0.838 115 S N 1.464 117.210 115.700 0.077 0.000 2.843 115 S HA 0.408 4.874 4.470 -0.007 0.000 0.301 115 S C 0.847 175.483 174.600 0.059 0.000 1.206 115 S CA -0.909 57.329 58.200 0.063 0.000 0.875 115 S CB 1.259 64.496 63.200 0.063 0.000 1.248 115 S HN 0.316 nan 8.310 nan 0.000 0.555 116 R N 0.271 120.798 120.500 0.046 0.000 2.189 116 R HA 0.007 4.343 4.340 -0.007 0.000 0.218 116 R C 1.421 177.737 176.300 0.028 0.000 1.074 116 R CA 1.815 57.937 56.100 0.036 0.000 0.991 116 R CB -0.523 29.793 30.300 0.027 0.000 0.883 116 R HN 0.857 nan 8.270 nan 0.000 0.457 117 T N -3.010 111.566 114.554 0.037 0.000 3.044 117 T HA 0.337 4.683 4.350 -0.007 0.000 0.260 117 T C 0.561 175.292 174.700 0.052 0.000 1.019 117 T CA -0.322 61.796 62.100 0.030 0.000 0.921 117 T CB 0.287 69.180 68.868 0.041 0.000 1.053 117 T HN -0.006 nan 8.240 nan 0.000 0.533 118 I N 1.837 122.452 120.570 0.075 0.000 2.503 118 I HA 0.419 4.585 4.170 -0.007 0.000 0.282 118 I C -1.053 175.134 176.117 0.116 0.000 1.059 118 I CA -0.635 60.728 61.300 0.106 0.000 1.081 118 I CB 1.756 39.835 38.000 0.132 0.000 1.210 118 I HN 0.121 nan 8.210 nan 0.000 0.450 119 Q N 3.334 123.224 119.800 0.150 0.000 2.416 119 Q HA 0.499 4.835 4.340 -0.007 0.000 0.281 119 Q C -0.525 175.630 176.000 0.259 0.000 1.067 119 Q CA -1.022 54.895 55.803 0.191 0.000 0.809 119 Q CB 3.067 31.938 28.738 0.221 0.000 1.418 119 Q HN 0.657 nan 8.270 nan 0.000 0.411 120 T N -1.508 113.167 114.554 0.201 0.000 2.899 120 T HA 0.635 4.981 4.350 -0.007 0.000 0.284 120 T C -0.256 174.540 174.700 0.161 0.000 1.004 120 T CA -0.583 61.623 62.100 0.178 0.000 1.043 120 T CB 0.811 69.742 68.868 0.104 0.000 1.013 120 T HN 0.434 nan 8.240 nan 0.000 0.518 121 I N 0.907 121.513 120.570 0.060 0.000 2.530 121 I HA 0.484 4.650 4.170 -0.007 0.000 0.297 121 I C -0.080 175.963 176.117 -0.124 0.000 1.011 121 I CA -0.344 60.852 61.300 -0.173 0.000 1.107 121 I CB 2.041 39.751 38.000 -0.483 0.000 1.285 121 I HN 0.816 nan 8.210 nan 0.000 0.436 122 S N 6.554 122.164 115.700 -0.150 0.000 2.564 122 S HA 0.481 4.947 4.470 -0.007 0.000 0.278 122 S C -0.096 174.451 174.600 -0.087 0.000 1.333 122 S CA -0.496 57.649 58.200 -0.092 0.000 1.048 122 S CB 0.380 63.531 63.200 -0.082 0.000 0.900 122 S HN 0.474 nan 8.310 nan 0.000 0.505 123 L N 3.320 124.515 121.223 -0.047 0.000 2.421 123 L HA 0.412 4.747 4.340 -0.007 0.000 0.263 123 L C -1.969 174.885 176.870 -0.027 0.000 1.122 123 L CA -2.013 52.810 54.840 -0.029 0.000 0.804 123 L CB 0.348 42.403 42.059 -0.006 0.000 1.150 123 L HN 0.401 nan 8.230 nan 0.000 0.457 124 P HA 0.221 nan 4.420 nan 0.000 0.279 124 P C -0.970 176.328 177.300 -0.003 0.000 1.282 124 P CA -0.502 62.590 63.100 -0.013 0.000 0.788 124 P CB 0.682 32.379 31.700 -0.004 0.000 1.139 125 S N -0.230 115.471 115.700 0.001 0.000 2.713 125 S HA 0.394 4.860 4.470 -0.007 0.000 0.283 125 S C 0.193 174.807 174.600 0.024 0.000 1.161 125 S CA -0.556 57.651 58.200 0.012 0.000 0.999 125 S CB 0.171 63.378 63.200 0.013 0.000 1.039 125 S HN 0.305 nan 8.310 nan 0.000 0.548 126 M N 2.550 122.178 119.600 0.048 0.000 2.408 126 M HA 0.003 4.479 4.480 -0.007 0.000 0.363 126 M C -0.577 175.838 176.300 0.192 0.000 1.636 126 M CA 0.768 56.131 55.300 0.105 0.000 1.029 126 M CB -1.463 31.233 32.600 0.159 0.000 2.068 126 M HN 0.702 nan 8.290 nan 0.000 0.466 127 Y N 0.732 120.990 120.300 -0.071 0.000 3.108 127 Y HA -0.283 4.263 4.550 -0.006 0.000 0.208 127 Y C 0.400 176.297 175.900 -0.005 0.000 1.245 127 Y CA 0.566 58.631 58.100 -0.058 0.000 1.171 127 Y CB -2.087 36.301 38.460 -0.120 0.000 1.331 127 Y HN 0.720 nan 8.280 nan 0.000 0.534 128 N N 1.515 120.263 118.700 0.080 0.000 2.851 128 N HA 0.233 4.969 4.740 -0.007 0.000 0.248 128 N C -1.344 174.170 175.510 0.006 0.000 1.221 128 N CA -0.456 52.618 53.050 0.040 0.000 0.847 128 N CB 0.575 39.076 38.487 0.023 0.000 1.150 128 N HN 0.146 nan 8.380 nan 0.000 0.507 129 D N 1.494 121.889 120.400 -0.009 0.000 2.272 129 D HA 0.426 5.061 4.640 -0.007 0.000 0.247 129 D C -2.126 174.101 176.300 -0.121 0.000 0.990 129 D CA -1.180 52.784 54.000 -0.059 0.000 0.931 129 D CB 1.262 42.024 40.800 -0.062 0.000 1.195 129 D HN 0.325 nan 8.370 nan 0.000 0.477 130 P HA 0.068 nan 4.420 nan 0.000 0.272 130 P C -0.056 177.097 177.300 -0.245 0.000 1.230 130 P CA -0.361 62.653 63.100 -0.144 0.000 0.788 130 P CB 0.606 32.240 31.700 -0.110 0.000 0.949 131 Q N 0.964 120.648 119.800 -0.193 0.000 2.392 131 Q HA 0.145 4.481 4.340 -0.007 0.000 0.262 131 Q C -0.033 175.851 176.000 -0.194 0.000 1.003 131 Q CA 0.326 55.992 55.803 -0.228 0.000 0.888 131 Q CB 0.118 28.798 28.738 -0.097 0.000 1.260 131 Q HN 0.415 nan 8.270 nan 0.000 0.435 132 F N -0.112 119.827 119.950 -0.018 0.000 2.563 132 F HA 0.165 4.688 4.527 -0.007 0.000 0.363 132 F C 1.622 177.399 175.800 -0.039 0.000 1.123 132 F CA 1.224 59.202 58.000 -0.036 0.000 1.307 132 F CB 0.521 39.500 39.000 -0.035 0.000 1.115 132 F HN 0.820 nan 8.300 nan 0.000 0.592 133 G N 1.330 110.222 108.800 0.154 0.000 2.195 133 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.224 133 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.224 133 G C 0.137 175.044 174.900 0.013 0.000 0.990 133 G CA -0.201 44.932 45.100 0.055 0.000 0.639 133 G HN 0.654 nan 8.290 nan 0.000 0.514 134 T N 2.221 116.780 114.554 0.008 0.000 2.901 134 T HA 0.501 4.847 4.350 -0.007 0.000 0.301 134 T C 0.623 175.301 174.700 -0.036 0.000 1.012 134 T CA 0.663 62.748 62.100 -0.024 0.000 1.135 134 T CB 1.348 70.190 68.868 -0.044 0.000 0.936 134 T HN 0.289 nan 8.240 nan 0.000 0.539 135 S N 1.879 117.554 115.700 -0.042 0.000 2.537 135 S HA 0.477 4.943 4.470 -0.007 0.000 0.275 135 S C -0.035 174.530 174.600 -0.057 0.000 1.272 135 S CA -0.792 57.377 58.200 -0.051 0.000 1.050 135 S CB 0.154 63.327 63.200 -0.045 0.000 0.961 135 S HN 0.792 nan 8.310 nan 0.000 0.496 136 c N 1.803 120.360 118.600 -0.072 0.000 3.154 136 c HA 0.722 5.288 4.570 -0.007 0.000 0.312 136 c C -0.225 173.824 174.090 -0.068 0.000 1.349 136 c CA -1.046 55.236 56.329 -0.078 0.000 1.518 136 c CB 1.536 43.974 42.510 -0.120 0.000 1.934 136 c HN 0.979 nan 8.230 nan 0.000 0.462 137 E N 1.131 121.305 120.200 -0.043 0.000 2.277 137 E HA 0.840 5.186 4.350 -0.007 0.000 0.266 137 E C -1.297 175.303 176.600 0.001 0.000 0.901 137 E CA -0.553 55.838 56.400 -0.015 0.000 0.782 137 E CB 1.731 31.447 29.700 0.027 0.000 1.228 137 E HN 0.752 nan 8.360 nan 0.000 0.424 138 I N -1.358 119.218 120.570 0.010 0.000 2.892 138 I HA 0.677 4.843 4.170 -0.007 0.000 0.306 138 I C -0.984 175.144 176.117 0.018 0.000 1.078 138 I CA -0.817 60.516 61.300 0.054 0.000 1.032 138 I CB 2.567 40.623 38.000 0.092 0.000 1.229 138 I HN 0.470 nan 8.210 nan 0.000 0.435 139 T N 1.995 116.566 114.554 0.029 0.000 2.933 139 T HA 0.850 5.196 4.350 -0.007 0.000 0.305 139 T C -0.292 174.285 174.700 -0.205 0.000 1.092 139 T CA -0.740 61.264 62.100 -0.160 0.000 1.008 139 T CB 1.878 70.599 68.868 -0.245 0.000 1.102 139 T HN 1.269 nan 8.240 nan 0.000 0.469 140 G N 0.158 108.700 108.800 -0.430 0.000 2.356 140 G HA2 0.489 4.445 3.960 -0.007 0.000 0.294 140 G HA3 0.489 4.445 3.960 -0.007 0.000 0.294 140 G C -1.356 173.269 174.900 -0.458 0.000 1.423 140 G CA -0.708 44.193 45.100 -0.331 0.000 0.806 140 G HN 0.498 nan 8.290 nan 0.000 0.527 141 F N 1.472 121.308 119.950 -0.191 0.000 2.639 141 F HA 0.398 4.921 4.527 -0.007 0.000 0.300 141 F C 1.708 177.274 175.800 -0.390 0.000 1.109 141 F CA -0.084 57.719 58.000 -0.328 0.000 1.335 141 F CB 0.677 39.290 39.000 -0.645 0.000 1.014 141 F HN 0.619 nan 8.300 nan 0.000 0.537 142 G N 0.403 109.118 108.800 -0.143 0.000 2.651 142 G HA2 0.131 4.087 3.960 -0.007 0.000 0.260 142 G HA3 0.131 4.087 3.960 -0.007 0.000 0.260 142 G C 0.022 174.920 174.900 -0.003 0.000 1.216 142 G CA -0.680 44.305 45.100 -0.192 0.000 0.913 142 G HN 0.113 nan 8.290 nan 0.000 0.535 143 K N -0.118 120.371 120.400 0.147 0.000 2.518 143 K HA 0.000 4.316 4.320 -0.007 0.000 0.276 143 K C 0.937 177.589 176.600 0.087 0.000 0.974 143 K CA 0.420 56.828 56.287 0.200 0.000 0.986 143 K CB 0.968 33.594 32.500 0.209 0.000 0.901 143 K HN 0.606 nan 8.250 nan 0.000 0.497 144 E N 1.299 121.541 120.200 0.071 0.000 2.400 144 E HA -0.025 4.321 4.350 -0.007 0.000 0.195 144 E C -0.473 176.142 176.600 0.025 0.000 1.012 144 E CA 0.408 56.820 56.400 0.019 0.000 0.875 144 E CB 0.271 29.980 29.700 0.016 0.000 0.859 144 E HN 0.481 nan 8.360 nan 0.000 0.498 145 N N -1.426 117.303 118.700 0.048 0.000 2.331 145 N HA 0.124 4.860 4.740 -0.007 0.000 0.280 145 N C -0.273 175.275 175.510 0.063 0.000 1.155 145 N CA -0.324 52.754 53.050 0.047 0.000 0.822 145 N CB 1.895 40.407 38.487 0.043 0.000 1.619 145 N HN -0.272 nan 8.380 nan 0.000 0.476 146 S N -0.541 115.194 115.700 0.059 0.000 2.399 146 S HA -0.155 4.311 4.470 -0.007 0.000 0.231 146 S C 1.720 176.364 174.600 0.074 0.000 1.022 146 S CA 1.785 60.025 58.200 0.066 0.000 0.983 146 S CB -0.389 62.843 63.200 0.054 0.000 0.803 146 S HN 0.848 nan 8.310 nan 0.000 0.480 147 T N -0.325 114.270 114.554 0.069 0.000 3.085 147 T HA 0.046 4.392 4.350 -0.007 0.000 0.263 147 T C 0.197 174.966 174.700 0.114 0.000 1.127 147 T CA 0.105 62.254 62.100 0.082 0.000 1.103 147 T CB -0.268 68.641 68.868 0.069 0.000 0.921 147 T HN 0.063 nan 8.240 nan 0.000 0.510 148 D N 1.727 122.183 120.400 0.093 0.000 2.362 148 D HA 0.181 4.816 4.640 -0.007 0.000 0.242 148 D C 0.488 176.849 176.300 0.102 0.000 1.132 148 D CA -0.246 53.793 54.000 0.065 0.000 0.907 148 D CB 0.658 41.469 40.800 0.018 0.000 1.195 148 D HN 0.577 nan 8.370 nan 0.000 0.429 149 Y N -0.770 119.524 120.300 -0.009 0.000 2.500 149 Y HA 0.435 4.981 4.550 -0.007 0.000 0.246 149 Y C -0.233 175.587 175.900 -0.133 0.000 1.146 149 Y CA -0.557 57.511 58.100 -0.054 0.000 1.230 149 Y CB 0.140 38.576 38.460 -0.040 0.000 1.214 149 Y HN 0.076 nan 8.280 nan 0.000 0.526 150 L N 0.440 121.354 121.223 -0.516 0.000 2.323 150 L HA 0.490 4.826 4.340 -0.007 0.000 0.265 150 L C -1.142 175.611 176.870 -0.195 0.000 1.012 150 L CA -1.421 53.156 54.840 -0.439 0.000 0.820 150 L CB 1.553 43.315 42.059 -0.495 0.000 1.334 150 L HN -0.127 nan 8.230 nan 0.000 0.427 151 Y N 0.751 121.018 120.300 -0.055 0.000 2.376 151 Y HA 0.431 4.976 4.550 -0.008 0.000 0.325 151 Y C -1.847 174.054 175.900 0.002 0.000 1.199 151 Y CA -2.995 55.100 58.100 -0.008 0.000 1.206 151 Y CB 0.003 38.464 38.460 0.001 0.000 1.229 151 Y HN 0.312 nan 8.280 nan 0.000 0.480 152 P HA 0.013 nan 4.420 nan 0.000 0.269 152 P C 0.068 177.488 177.300 0.201 0.000 1.215 152 P CA -0.043 63.191 63.100 0.224 0.000 0.780 152 P CB 1.350 33.236 31.700 0.310 0.000 0.898 153 E N 0.452 120.729 120.200 0.129 0.000 2.299 153 E HA -0.077 4.269 4.350 -0.007 0.000 0.193 153 E C 0.551 177.248 176.600 0.161 0.000 0.998 153 E CA 0.864 57.299 56.400 0.060 0.000 0.851 153 E CB 0.065 29.759 29.700 -0.011 0.000 0.795 153 E HN 0.393 nan 8.360 nan 0.000 0.492 154 Q N 0.111 120.047 119.800 0.226 0.000 2.312 154 Q HA 0.383 4.719 4.340 -0.007 0.000 0.263 154 Q C -1.172 175.003 176.000 0.293 0.000 0.995 154 Q CA -0.895 55.057 55.803 0.250 0.000 0.853 154 Q CB 1.214 29.949 28.738 -0.006 0.000 1.300 154 Q HN 0.214 nan 8.270 nan 0.000 0.448 155 L N 2.941 124.156 121.223 -0.014 0.000 2.514 155 L HA 0.194 4.530 4.340 -0.007 0.000 0.280 155 L C -0.866 175.827 176.870 -0.295 0.000 1.223 155 L CA 1.188 55.634 54.840 -0.657 0.000 0.864 155 L CB 0.248 41.827 42.059 -0.800 0.000 1.118 155 L HN 0.689 nan 8.230 nan 0.000 0.494 156 K N 4.896 125.048 120.400 -0.414 0.000 2.395 156 K HA 0.819 5.135 4.320 -0.007 0.000 0.245 156 K C -1.138 175.274 176.600 -0.314 0.000 1.017 156 K CA -0.893 55.201 56.287 -0.321 0.000 0.852 156 K CB 2.168 34.451 32.500 -0.362 0.000 1.311 156 K HN 0.688 nan 8.250 nan 0.000 0.452 157 M N -1.789 117.668 119.600 -0.238 0.000 2.603 157 M HA 0.551 5.027 4.480 -0.007 0.000 0.275 157 M C -0.828 175.393 176.300 -0.131 0.000 1.226 157 M CA -0.643 54.555 55.300 -0.170 0.000 0.870 157 M CB 2.292 34.807 32.600 -0.142 0.000 1.716 157 M HN 0.494 nan 8.290 nan 0.000 0.482 158 T N 0.022 114.524 114.554 -0.088 0.000 2.739 158 T HA 0.789 5.135 4.350 -0.007 0.000 0.303 158 T C -1.955 172.715 174.700 -0.051 0.000 1.389 158 T CA -0.564 61.492 62.100 -0.073 0.000 1.001 158 T CB 1.942 70.766 68.868 -0.073 0.000 1.436 158 T HN 0.725 nan 8.240 nan 0.000 0.500 159 V N 2.686 122.569 119.914 -0.053 0.000 2.555 159 V HA 0.820 4.936 4.120 -0.007 0.000 0.302 159 V C -0.110 175.946 176.094 -0.063 0.000 1.038 159 V CA -0.471 61.798 62.300 -0.052 0.000 0.887 159 V CB 1.382 33.176 31.823 -0.048 0.000 0.991 159 V HN 0.866 nan 8.190 nan 0.000 0.434 160 V N 2.023 121.893 119.914 -0.072 0.000 3.130 160 V HA 0.719 4.835 4.120 -0.007 0.000 0.310 160 V C -0.818 175.219 176.094 -0.095 0.000 1.158 160 V CA -1.163 61.086 62.300 -0.086 0.000 1.029 160 V CB 2.242 34.026 31.823 -0.065 0.000 1.057 160 V HN 0.751 nan 8.190 nan 0.000 0.436 161 K N 1.524 121.862 120.400 -0.103 0.000 2.164 161 K HA 0.658 4.974 4.320 -0.007 0.000 0.258 161 K C -1.377 175.187 176.600 -0.059 0.000 0.951 161 K CA -0.882 55.357 56.287 -0.081 0.000 0.844 161 K CB 1.943 34.392 32.500 -0.086 0.000 1.099 161 K HN 0.491 nan 8.250 nan 0.000 0.435 162 L N 3.323 124.538 121.223 -0.014 0.000 2.416 162 L HA 0.229 4.565 4.340 -0.007 0.000 0.272 162 L C -0.033 176.883 176.870 0.076 0.000 1.161 162 L CA 0.572 55.448 54.840 0.060 0.000 0.845 162 L CB 0.163 42.313 42.059 0.151 0.000 1.119 162 L HN 0.458 nan 8.230 nan 0.000 0.464 163 I N 1.799 122.354 120.570 -0.026 0.000 2.493 163 I HA 0.322 4.488 4.170 -0.007 0.000 0.298 163 I C 0.444 176.150 176.117 -0.685 0.000 0.998 163 I CA -0.653 60.529 61.300 -0.198 0.000 1.137 163 I CB 1.935 39.874 38.000 -0.101 0.000 1.310 163 I HN 0.715 nan 8.210 nan 0.000 0.445 164 S N 3.942 119.069 115.700 -0.955 0.000 2.584 164 S HA 0.115 4.581 4.470 -0.007 0.000 0.270 164 S C 1.057 175.111 174.600 -0.910 0.000 1.346 164 S CA -0.229 56.965 58.200 -1.677 0.000 1.018 164 S CB 0.634 63.332 63.200 -0.836 0.000 0.899 164 S HN 0.576 nan 8.310 nan 0.000 0.542 165 H N 1.100 119.802 119.070 -0.613 0.000 2.423 165 H HA -0.023 4.529 4.556 -0.007 0.000 0.297 165 H C 2.354 177.585 175.328 -0.162 0.000 1.075 165 H CA 1.792 57.709 56.048 -0.217 0.000 1.342 165 H CB -0.131 29.603 29.762 -0.046 0.000 1.395 165 H HN 0.729 nan 8.280 nan 0.000 0.530 166 R N 1.209 121.665 120.500 -0.074 0.000 2.073 166 R HA -0.140 4.196 4.340 -0.007 0.000 0.234 166 R C 2.202 178.408 176.300 -0.156 0.000 1.134 166 R CA 1.709 57.766 56.100 -0.072 0.000 0.952 166 R CB -0.029 30.235 30.300 -0.061 0.000 0.850 166 R HN 0.370 nan 8.270 nan 0.000 0.433 167 E N -0.325 119.721 120.200 -0.255 0.000 2.072 167 E HA -0.205 4.141 4.350 -0.007 0.000 0.191 167 E C 1.859 178.105 176.600 -0.590 0.000 0.985 167 E CA 1.262 57.416 56.400 -0.411 0.000 0.801 167 E CB -0.153 29.317 29.700 -0.383 0.000 0.750 167 E HN 0.424 nan 8.360 nan 0.000 0.452 168 c N 1.145 119.551 118.600 -0.325 0.000 2.432 168 c HA -0.008 4.558 4.570 -0.007 0.000 0.282 168 c C 1.252 175.374 174.090 0.055 0.000 1.388 168 c CA 0.335 56.613 56.329 -0.085 0.000 1.777 168 c CB -0.835 41.700 42.510 0.043 0.000 1.882 168 c HN 0.372 nan 8.230 nan 0.000 0.520 169 Q N 0.091 119.893 119.800 0.002 0.000 3.181 169 Q HA 0.094 4.430 4.340 -0.007 0.000 0.293 169 Q C 0.593 176.614 176.000 0.035 0.000 1.406 169 Q CA -0.223 55.625 55.803 0.076 0.000 1.026 169 Q CB -0.199 28.582 28.738 0.072 0.000 1.630 169 Q HN 0.626 nan 8.270 nan 0.000 0.553 170 H N -0.692 118.441 119.070 0.105 0.000 3.318 170 H HA -0.322 4.230 4.556 -0.007 0.000 0.298 170 H C 0.300 175.610 175.328 -0.030 0.000 0.921 170 H CA 1.778 57.850 56.048 0.040 0.000 1.157 170 H CB -0.252 29.527 29.762 0.029 0.000 1.344 170 H HN 0.525 nan 8.280 nan 0.000 0.374 171 Y N -1.299 118.965 120.300 -0.061 0.000 2.926 171 Y HA 0.026 4.572 4.550 -0.007 0.000 0.207 171 Y C 1.627 177.348 175.900 -0.298 0.000 0.927 171 Y CA 0.646 58.594 58.100 -0.254 0.000 1.055 171 Y CB -0.459 37.907 38.460 -0.156 0.000 1.056 171 Y HN -0.078 nan 8.280 nan 0.000 0.462 172 Y N -0.011 120.462 120.300 0.289 0.000 2.588 172 Y HA 0.387 4.933 4.550 -0.007 0.000 0.247 172 Y C 1.193 177.199 175.900 0.176 0.000 1.157 172 Y CA -0.343 57.894 58.100 0.228 0.000 1.215 172 Y CB 0.271 38.908 38.460 0.296 0.000 1.245 172 Y HN 0.519 nan 8.280 nan 0.000 0.534 173 G N 0.602 109.555 108.800 0.256 0.000 2.594 173 G HA2 -0.354 3.602 3.960 -0.007 0.000 0.297 173 G HA3 -0.354 3.602 3.960 -0.007 0.000 0.297 173 G C 1.205 176.207 174.900 0.170 0.000 1.273 173 G CA 0.601 45.799 45.100 0.163 0.000 0.974 173 G HN 0.242 nan 8.290 nan 0.000 0.552 174 S N 1.043 116.817 115.700 0.124 0.000 2.660 174 S HA 0.117 4.583 4.470 -0.007 0.000 0.223 174 S C 1.751 176.430 174.600 0.132 0.000 0.963 174 S CA 1.345 59.612 58.200 0.111 0.000 0.932 174 S CB -0.018 63.222 63.200 0.067 0.000 0.775 174 S HN 0.571 nan 8.310 nan 0.000 0.531 175 E N 1.127 121.429 120.200 0.171 0.000 2.216 175 E HA -0.037 4.309 4.350 -0.007 0.000 0.192 175 E C 0.661 177.396 176.600 0.225 0.000 0.988 175 E CA 0.455 56.943 56.400 0.146 0.000 0.834 175 E CB -0.014 29.752 29.700 0.110 0.000 0.772 175 E HN 0.459 nan 8.360 nan 0.000 0.479 176 V N 0.604 120.704 119.914 0.309 0.000 2.509 176 V HA 0.354 4.470 4.120 -0.007 0.000 0.284 176 V C 0.217 176.461 176.094 0.249 0.000 1.047 176 V CA -0.701 61.803 62.300 0.340 0.000 0.952 176 V CB 1.163 33.190 31.823 0.340 0.000 0.988 176 V HN 0.060 nan 8.190 nan 0.000 0.469 177 T N 0.187 114.878 114.554 0.228 0.000 2.919 177 T HA 0.427 4.773 4.350 -0.007 0.000 0.282 177 T C 1.131 175.837 174.700 0.010 0.000 1.020 177 T CA 0.145 62.316 62.100 0.120 0.000 0.994 177 T CB 1.320 70.271 68.868 0.138 0.000 1.180 177 T HN 1.044 nan 8.240 nan 0.000 0.566 178 T N -2.089 112.374 114.554 -0.152 0.000 3.113 178 T HA 0.106 4.452 4.350 -0.007 0.000 0.263 178 T C 1.174 175.737 174.700 -0.228 0.000 1.143 178 T CA 0.422 62.303 62.100 -0.365 0.000 1.090 178 T CB -0.424 68.310 68.868 -0.224 0.000 0.922 178 T HN 0.651 nan 8.240 nan 0.000 0.521 179 K N 0.287 120.649 120.400 -0.063 0.000 2.417 179 K HA 0.348 4.664 4.320 -0.007 0.000 0.196 179 K C 0.196 176.873 176.600 0.128 0.000 1.023 179 K CA 0.116 56.386 56.287 -0.030 0.000 1.122 179 K CB 0.043 32.607 32.500 0.106 0.000 0.850 179 K HN 0.475 nan 8.250 nan 0.000 0.521 180 M N 0.507 120.212 119.600 0.175 0.000 2.727 180 M HA 0.470 4.946 4.480 -0.007 0.000 0.300 180 M C -0.996 175.461 176.300 0.262 0.000 1.246 180 M CA -0.875 54.557 55.300 0.220 0.000 0.835 180 M CB 2.178 34.914 32.600 0.226 0.000 1.755 180 M HN -0.178 nan 8.290 nan 0.000 0.473 181 L N 0.543 121.861 121.223 0.158 0.000 2.431 181 L HA 0.567 4.903 4.340 -0.007 0.000 0.266 181 L C -1.447 175.479 176.870 0.094 0.000 0.978 181 L CA -0.761 54.133 54.840 0.091 0.000 0.822 181 L CB 2.348 44.474 42.059 0.112 0.000 1.310 181 L HN 0.770 nan 8.230 nan 0.000 0.409 182 c N 2.423 121.022 118.600 -0.002 0.000 2.366 182 c HA 0.940 5.506 4.570 -0.007 0.000 0.345 182 c C 0.401 174.536 174.090 0.075 0.000 1.209 182 c CA -0.449 55.918 56.329 0.064 0.000 2.050 182 c CB 0.943 43.479 42.510 0.043 0.000 2.359 182 c HN 0.875 nan 8.230 nan 0.000 0.527 183 A N 1.538 124.449 122.820 0.151 0.000 2.547 183 A HA 0.987 5.303 4.320 -0.007 0.000 0.297 183 A C -0.523 177.111 177.584 0.083 0.000 1.056 183 A CA 0.339 52.410 52.037 0.056 0.000 0.688 183 A CB 1.317 20.263 19.000 -0.091 0.000 1.282 183 A HN 1.734 nan 8.150 nan 0.000 0.400 184 A N 0.146 122.942 122.820 -0.040 0.000 5.450 184 A HA 0.606 4.922 4.320 -0.007 0.000 0.198 184 A C 0.342 177.767 177.584 -0.266 0.000 0.883 184 A CA 0.438 52.402 52.037 -0.121 0.000 0.784 184 A CB -0.692 18.201 19.000 -0.178 0.000 2.043 184 A HN 1.103 nan 8.150 nan 0.000 0.994 185 Q N -1.481 118.090 119.800 -0.380 0.000 2.045 185 Q HA -0.343 3.993 4.340 -0.007 0.000 0.199 185 Q C -0.625 175.372 176.000 -0.004 0.000 0.862 185 Q CA 2.118 57.835 55.803 -0.143 0.000 1.297 185 Q CB -1.116 27.588 28.738 -0.056 0.000 2.032 185 Q HN 0.763 nan 8.270 nan 0.000 0.582 186 W N -1.871 119.412 121.300 -0.029 0.000 5.361 186 W HA -0.284 4.372 4.660 -0.007 0.000 0.385 186 W C 0.931 177.431 176.519 -0.031 0.000 1.458 186 W CA 0.629 57.952 57.345 -0.037 0.000 0.922 186 W CB -1.376 28.051 29.460 -0.056 0.000 2.606 186 W HN 0.093 nan 8.180 nan 0.000 1.450 187 K N -1.278 119.168 120.400 0.076 0.000 2.365 187 K HA 0.184 4.500 4.320 -0.007 0.000 0.195 187 K C 0.985 177.599 176.600 0.023 0.000 1.079 187 K CA 0.875 57.191 56.287 0.048 0.000 0.979 187 K CB 0.858 33.366 32.500 0.012 0.000 0.929 187 K HN 0.094 nan 8.250 nan 0.000 0.523 188 T N 0.462 115.018 114.554 0.003 0.000 2.907 188 T HA 0.473 4.819 4.350 -0.007 0.000 0.292 188 T C -1.832 172.877 174.700 0.014 0.000 1.043 188 T CA -0.466 61.630 62.100 -0.008 0.000 1.003 188 T CB 1.595 70.440 68.868 -0.038 0.000 1.084 188 T HN 0.040 nan 8.240 nan 0.000 0.483 189 D N 0.167 120.580 120.400 0.021 0.000 2.808 189 D HA 0.319 4.955 4.640 -0.007 0.000 0.294 189 D C -0.754 175.573 176.300 0.045 0.000 1.278 189 D CA -0.235 53.797 54.000 0.053 0.000 0.756 189 D CB 1.263 42.112 40.800 0.082 0.000 1.271 189 D HN 0.618 nan 8.370 nan 0.000 0.425 190 S N -0.381 115.358 115.700 0.064 0.000 2.645 190 S HA 0.751 5.217 4.470 -0.007 0.000 0.266 190 S C 0.096 174.711 174.600 0.026 0.000 1.258 190 S CA -0.419 57.807 58.200 0.042 0.000 0.990 190 S CB 1.400 64.625 63.200 0.042 0.000 0.967 190 S HN 0.717 nan 8.310 nan 0.000 0.556 191 c N -0.032 118.582 118.600 0.024 0.000 3.336 191 c HA 0.523 5.089 4.570 -0.007 0.000 0.339 191 c C -1.275 172.849 174.090 0.056 0.000 1.468 191 c CA -0.514 55.840 56.329 0.042 0.000 1.287 191 c CB 0.924 43.468 42.510 0.055 0.000 1.682 191 c HN 1.016 nan 8.230 nan 0.000 0.451 192 Q N 0.740 120.596 119.800 0.093 0.000 2.304 192 Q HA 0.397 4.733 4.340 -0.007 0.000 0.315 192 Q C 1.019 177.103 176.000 0.140 0.000 1.075 192 Q CA 2.259 58.144 55.803 0.136 0.000 0.988 192 Q CB 0.071 28.921 28.738 0.187 0.000 1.146 192 Q HN 1.563 nan 8.270 nan 0.000 0.383 193 G N 2.622 111.475 108.800 0.089 0.000 2.213 193 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.226 193 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.226 193 G C 0.493 175.375 174.900 -0.030 0.000 0.992 193 G CA 0.133 45.167 45.100 -0.110 0.000 0.632 193 G HN 0.634 nan 8.290 nan 0.000 0.511 194 D N 1.243 121.656 120.400 0.022 0.000 2.349 194 D HA 0.153 4.789 4.640 -0.007 0.000 0.215 194 D C 1.777 178.130 176.300 0.089 0.000 1.016 194 D CA 0.921 54.964 54.000 0.072 0.000 0.870 194 D CB 0.162 40.990 40.800 0.046 0.000 0.917 194 D HN 0.680 nan 8.370 nan 0.000 0.524 195 S N -0.604 115.132 115.700 0.060 0.000 2.554 195 S HA 0.247 4.713 4.470 -0.007 0.000 0.290 195 S C 1.550 176.120 174.600 -0.050 0.000 1.309 195 S CA 0.319 58.540 58.200 0.036 0.000 1.047 195 S CB 1.283 64.565 63.200 0.137 0.000 0.828 195 S HN 0.372 nan 8.310 nan 0.000 0.509 196 G N 1.998 110.760 108.800 -0.064 0.000 2.284 196 G HA2 -0.153 3.803 3.960 -0.007 0.000 0.247 196 G HA3 -0.153 3.803 3.960 -0.007 0.000 0.247 196 G C 0.621 175.544 174.900 0.039 0.000 1.012 196 G CA 0.185 45.243 45.100 -0.070 0.000 0.618 196 G HN 1.533 nan 8.290 nan 0.000 0.521 197 G N 1.403 110.279 108.800 0.126 0.000 2.699 197 G HA2 0.498 4.454 3.960 -0.007 0.000 0.246 197 G HA3 0.498 4.454 3.960 -0.007 0.000 0.246 197 G C -1.768 173.275 174.900 0.238 0.000 1.219 197 G CA 0.144 45.395 45.100 0.252 0.000 0.866 197 G HN 0.466 nan 8.290 nan 0.000 0.572 198 P HA 0.290 nan 4.420 nan 0.000 0.286 198 P C -1.033 176.372 177.300 0.174 0.000 1.261 198 P CA -0.639 62.596 63.100 0.225 0.000 0.821 198 P CB 1.987 33.860 31.700 0.287 0.000 1.013 199 L N 4.475 125.737 121.223 0.066 0.000 2.295 199 L HA 0.373 4.709 4.340 -0.007 0.000 0.281 199 L C -1.101 175.721 176.870 -0.081 0.000 1.018 199 L CA -0.587 54.199 54.840 -0.090 0.000 0.841 199 L CB 0.962 42.811 42.059 -0.350 0.000 1.218 199 L HN 0.037 nan 8.230 nan 0.000 0.424 200 V N 4.592 124.475 119.914 -0.051 0.000 2.435 200 V HA 0.531 4.647 4.120 -0.007 0.000 0.290 200 V C -0.284 175.756 176.094 -0.090 0.000 1.030 200 V CA -0.361 61.884 62.300 -0.091 0.000 0.881 200 V CB 1.363 33.140 31.823 -0.076 0.000 0.983 200 V HN 0.905 nan 8.190 nan 0.000 0.445 201 c N 2.717 121.251 118.600 -0.110 0.000 2.563 201 c HA 0.562 5.128 4.570 -0.007 0.000 0.314 201 c C 0.596 174.634 174.090 -0.087 0.000 1.199 201 c CA -0.796 55.479 56.329 -0.090 0.000 1.564 201 c CB 1.681 44.137 42.510 -0.091 0.000 2.173 201 c HN 0.808 nan 8.230 nan 0.000 0.485 202 S N 2.231 117.892 115.700 -0.064 0.000 2.405 202 S HA 0.455 4.921 4.470 -0.007 0.000 0.291 202 S C -0.638 173.930 174.600 -0.054 0.000 1.137 202 S CA -0.251 57.916 58.200 -0.055 0.000 1.061 202 S CB -0.275 62.904 63.200 -0.035 0.000 1.001 202 S HN 0.651 nan 8.310 nan 0.000 0.507 203 L N 5.822 127.010 121.223 -0.058 0.000 2.324 203 L HA 0.399 4.735 4.340 -0.007 0.000 0.274 203 L C -0.229 176.617 176.870 -0.040 0.000 1.012 203 L CA -0.265 54.545 54.840 -0.051 0.000 0.859 203 L CB 0.399 42.425 42.059 -0.055 0.000 1.224 203 L HN 0.892 nan 8.230 nan 0.000 0.429 204 Q N 3.251 123.031 119.800 -0.033 0.000 2.464 204 Q HA -0.200 4.136 4.340 -0.007 0.000 0.304 204 Q C 0.951 176.938 176.000 -0.023 0.000 1.401 204 Q CA 0.664 56.452 55.803 -0.025 0.000 0.806 204 Q CB -1.622 27.102 28.738 -0.023 0.000 1.134 204 Q HN 1.176 nan 8.270 nan 0.000 0.411 205 G N 0.067 108.854 108.800 -0.022 0.000 2.175 205 G HA2 -0.400 3.556 3.960 -0.007 0.000 0.265 205 G HA3 -0.400 3.556 3.960 -0.007 0.000 0.265 205 G C 0.058 174.947 174.900 -0.020 0.000 0.979 205 G CA 0.774 45.864 45.100 -0.016 0.000 0.663 205 G HN 0.464 nan 8.290 nan 0.000 0.533 206 R N -0.189 120.291 120.500 -0.032 0.000 2.480 206 R HA 0.593 4.929 4.340 -0.007 0.000 0.306 206 R C 0.515 176.770 176.300 -0.074 0.000 0.958 206 R CA -1.145 54.928 56.100 -0.044 0.000 0.861 206 R CB 0.352 30.627 30.300 -0.042 0.000 1.171 206 R HN 0.058 nan 8.270 nan 0.000 0.445 207 M N 3.462 123.002 119.600 -0.100 0.000 2.307 207 M HA 0.116 4.592 4.480 -0.007 0.000 0.346 207 M C -0.537 175.624 176.300 -0.232 0.000 1.552 207 M CA 0.711 55.904 55.300 -0.180 0.000 1.116 207 M CB 0.573 33.020 32.600 -0.254 0.000 1.889 207 M HN 0.574 nan 8.290 nan 0.000 0.460 208 T N 4.023 118.454 114.554 -0.205 0.000 2.863 208 T HA 0.417 4.763 4.350 -0.007 0.000 0.285 208 T C -0.204 174.378 174.700 -0.196 0.000 1.009 208 T CA -0.749 61.242 62.100 -0.182 0.000 0.989 208 T CB 2.186 70.987 68.868 -0.110 0.000 1.004 208 T HN 0.526 nan 8.240 nan 0.000 0.455 209 L N 3.750 124.865 121.223 -0.180 0.000 2.363 209 L HA 0.248 4.584 4.340 -0.007 0.000 0.286 209 L C 0.684 177.514 176.870 -0.067 0.000 1.106 209 L CA 0.488 55.246 54.840 -0.135 0.000 0.859 209 L CB 0.034 42.029 42.059 -0.107 0.000 1.223 209 L HN 0.789 nan 8.230 nan 0.000 0.446 210 T N 2.929 117.442 114.554 -0.068 0.000 3.031 210 T HA 0.213 4.559 4.350 -0.007 0.000 0.254 210 T C 0.708 175.404 174.700 -0.007 0.000 1.060 210 T CA 0.595 62.670 62.100 -0.042 0.000 1.135 210 T CB 0.513 69.337 68.868 -0.073 0.000 0.896 210 T HN 0.728 nan 8.240 nan 0.000 0.472 211 G N 0.087 108.881 108.800 -0.010 0.000 2.708 211 G HA2 0.693 4.649 3.960 -0.007 0.000 0.289 211 G HA3 0.693 4.649 3.960 -0.007 0.000 0.289 211 G C -1.894 173.085 174.900 0.132 0.000 1.416 211 G CA -0.780 44.360 45.100 0.066 0.000 0.829 211 G HN 0.244 nan 8.290 nan 0.000 0.480 212 I N 0.592 121.286 120.570 0.205 0.000 2.466 212 I HA 0.259 4.425 4.170 -0.007 0.000 0.289 212 I C -0.024 176.220 176.117 0.212 0.000 1.026 212 I CA -1.056 60.349 61.300 0.176 0.000 1.078 212 I CB 2.375 40.411 38.000 0.061 0.000 1.249 212 I HN 0.158 nan 8.210 nan 0.000 0.429 213 V N 5.057 125.087 119.914 0.193 0.000 2.475 213 V HA -0.049 4.067 4.120 -0.007 0.000 0.292 213 V C 0.893 176.948 176.094 -0.065 0.000 1.003 213 V CA 0.840 63.109 62.300 -0.051 0.000 1.120 213 V CB 0.709 32.549 31.823 0.029 0.000 0.937 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 5.117 120.698 115.700 -0.198 0.000 3.148 214 S HA 0.323 4.789 4.470 -0.007 0.000 0.246 214 S C -0.022 174.547 174.600 -0.051 0.000 1.041 214 S CA 0.011 58.209 58.200 -0.003 0.000 0.813 214 S CB 0.542 63.797 63.200 0.091 0.000 0.813 214 S HN 0.883 nan 8.310 nan 0.000 0.546 215 W N -0.207 120.897 121.300 -0.327 0.000 2.959 215 W HA 0.616 5.271 4.660 -0.007 0.000 0.358 215 W C -0.725 175.648 176.519 -0.243 0.000 1.228 215 W CA -0.578 56.581 57.345 -0.311 0.000 1.183 215 W CB 0.379 29.684 29.460 -0.259 0.000 1.467 215 W HN 0.599 nan 8.180 nan 0.000 0.578 216 G N 1.415 110.304 108.800 0.148 0.000 2.429 216 G HA2 0.388 4.344 3.960 -0.007 0.000 0.300 216 G HA3 0.388 4.344 3.960 -0.007 0.000 0.300 216 G C -1.770 173.266 174.900 0.227 0.000 1.598 216 G CA -1.063 44.073 45.100 0.061 0.000 0.863 216 G HN 0.721 nan 8.290 nan 0.000 0.614 220 c N -0.034 118.600 118.600 0.057 0.000 2.516 220 c HA 0.742 5.308 4.570 -0.007 0.000 0.338 220 c C 0.911 175.038 174.090 0.061 0.000 1.132 220 c CA 0.569 56.934 56.329 0.060 0.000 1.310 220 c CB 0.156 42.700 42.510 0.056 0.000 1.898 220 c HN 2.505 nan 8.230 nan 0.000 0.452 221 A N 3.153 126.026 122.820 0.088 0.000 2.869 221 A HA -0.163 4.153 4.320 -0.007 0.000 0.280 221 A C 0.315 177.958 177.584 0.098 0.000 1.458 221 A CA 1.354 53.463 52.037 0.121 0.000 0.776 221 A CB -2.018 17.035 19.000 0.088 0.000 1.028 221 A HN 0.831 nan 8.150 nan 0.000 0.547 222 L N -1.457 119.786 121.223 0.035 0.000 2.600 222 L HA 0.255 4.591 4.340 -0.007 0.000 0.179 222 L C 1.573 178.248 176.870 -0.324 0.000 1.609 222 L CA -0.064 54.715 54.840 -0.101 0.000 3.107 222 L CB -0.480 41.510 42.059 -0.115 0.000 2.940 222 L HN 0.380 nan 8.230 nan 0.000 0.916 223 D N 0.700 119.669 120.400 -2.385 0.000 3.198 223 D HA -0.189 4.447 4.640 -0.007 0.000 0.194 223 D C -0.125 175.408 176.300 -1.279 0.000 1.219 223 D CA 1.306 54.245 54.000 -1.767 0.000 0.742 223 D CB -0.601 39.478 40.800 -1.202 0.000 0.962 223 D HN 0.204 nan 8.370 nan 0.000 0.387 224 K N 0.056 119.946 120.400 -0.851 0.000 2.624 224 K HA 0.334 4.650 4.320 -0.007 0.000 0.200 224 K C -2.541 174.048 176.600 -0.018 0.000 1.036 224 K CA -1.587 54.413 56.287 -0.479 0.000 1.029 224 K CB 1.839 34.178 32.500 -0.269 0.000 1.317 224 K HN 0.011 nan 8.250 nan 0.000 0.555 225 P HA 0.068 nan 4.420 nan 0.000 0.272 225 P C 0.453 177.884 177.300 0.218 0.000 1.240 225 P CA -0.230 63.054 63.100 0.306 0.000 0.791 225 P CB 0.695 32.586 31.700 0.319 0.000 0.978 226 G N -0.197 108.679 108.800 0.127 0.000 2.444 226 G HA2 0.464 4.420 3.960 -0.007 0.000 0.268 226 G HA3 0.464 4.420 3.960 -0.007 0.000 0.268 226 G C -0.927 173.812 174.900 -0.270 0.000 1.203 226 G CA -0.294 44.743 45.100 -0.106 0.000 0.835 226 G HN 0.331 nan 8.290 nan 0.000 0.543 227 V N 1.527 120.990 119.914 -0.751 0.000 2.555 227 V HA 0.501 4.617 4.120 -0.007 0.000 0.302 227 V C -1.045 174.561 176.094 -0.814 0.000 1.038 227 V CA -0.681 61.127 62.300 -0.819 0.000 0.887 227 V CB 1.199 31.975 31.823 -1.744 0.000 0.991 227 V HN 0.637 nan 8.190 nan 0.000 0.434 228 Y N 0.454 120.618 120.300 -0.227 0.000 2.499 228 Y HA 0.496 5.042 4.550 -0.007 0.000 0.347 228 Y C 0.731 176.617 175.900 -0.022 0.000 0.987 228 Y CA -1.001 57.042 58.100 -0.094 0.000 1.044 228 Y CB 1.721 40.152 38.460 -0.049 0.000 1.245 228 Y HN 0.513 nan 8.280 nan 0.000 0.461 229 T N 2.906 117.542 114.554 0.136 0.000 2.799 229 T HA 0.112 4.458 4.350 -0.007 0.000 0.296 229 T C 0.319 175.104 174.700 0.141 0.000 0.947 229 T CA -0.387 61.770 62.100 0.095 0.000 1.141 229 T CB -0.066 68.766 68.868 -0.059 0.000 0.891 229 T HN 0.403 nan 8.240 nan 0.000 0.533 230 R N 4.070 124.692 120.500 0.205 0.000 2.441 230 R HA 0.155 4.491 4.340 -0.007 0.000 0.300 230 R C 1.139 177.616 176.300 0.295 0.000 1.284 230 R CA -0.264 55.944 56.100 0.180 0.000 1.069 230 R CB -0.324 30.000 30.300 0.040 0.000 1.087 230 R HN 0.531 nan 8.270 nan 0.000 0.519 231 V N 2.521 122.557 119.914 0.204 0.000 2.324 231 V HA -0.334 3.782 4.120 -0.007 0.000 0.250 231 V C 2.246 178.484 176.094 0.239 0.000 1.060 231 V CA 2.360 64.791 62.300 0.219 0.000 1.042 231 V CB -0.495 31.394 31.823 0.109 0.000 0.650 231 V HN 0.901 nan 8.190 nan 0.000 0.450 232 S N -0.351 115.443 115.700 0.156 0.000 2.440 232 S HA -0.257 4.209 4.470 -0.007 0.000 0.238 232 S C 1.561 176.106 174.600 -0.091 0.000 1.010 232 S CA 1.713 59.945 58.200 0.054 0.000 0.972 232 S CB -0.621 62.602 63.200 0.039 0.000 0.774 232 S HN 0.749 nan 8.310 nan 0.000 0.501 233 H N -0.625 118.326 119.070 -0.198 0.000 2.526 233 H HA 0.420 4.972 4.556 -0.007 0.000 0.274 233 H C -0.119 174.922 175.328 -0.478 0.000 0.999 233 H CA -0.337 55.436 56.048 -0.458 0.000 1.157 233 H CB -0.110 29.390 29.762 -0.437 0.000 1.407 233 H HN 0.529 nan 8.280 nan 0.000 0.568 234 F N -1.047 118.948 119.950 0.076 0.000 2.772 234 F HA 0.196 4.720 4.527 -0.006 0.000 0.316 234 F C 1.318 177.243 175.800 0.209 0.000 1.114 234 F CA -0.063 58.038 58.000 0.168 0.000 1.191 234 F CB 0.300 39.398 39.000 0.164 0.000 1.065 234 F HN 0.034 nan 8.300 nan 0.000 0.534 235 L N 0.758 122.108 121.223 0.212 0.000 2.043 235 L HA -0.168 4.168 4.340 -0.007 0.000 0.212 235 L C -0.450 176.508 176.870 0.146 0.000 1.075 235 L CA 1.678 56.608 54.840 0.150 0.000 0.752 235 L CB -1.595 40.501 42.059 0.062 0.000 0.891 235 L HN 0.090 nan 8.230 nan 0.000 0.432 236 P HA -0.219 nan 4.420 nan 0.000 0.215 236 P C 1.242 178.642 177.300 0.166 0.000 1.157 236 P CA 1.309 64.480 63.100 0.118 0.000 0.863 236 P CB -0.127 31.640 31.700 0.113 0.000 0.787 237 W N 0.366 121.739 121.300 0.121 0.000 2.338 237 W HA -0.169 4.487 4.660 -0.007 0.000 0.304 237 W C 1.962 178.598 176.519 0.194 0.000 1.212 237 W CA 1.447 58.912 57.345 0.200 0.000 1.264 237 W CB -0.812 28.857 29.460 0.348 0.000 1.142 237 W HN -0.197 nan 8.180 nan 0.000 0.512 238 I N 0.396 121.146 120.570 0.300 0.000 2.142 238 I HA -0.343 3.823 4.170 -0.007 0.000 0.240 238 I C 2.690 178.675 176.117 -0.220 0.000 1.078 238 I CA 1.698 62.998 61.300 -0.001 0.000 1.343 238 I CB -0.726 37.353 38.000 0.131 0.000 1.046 238 I HN -0.062 nan 8.210 nan 0.000 0.405 239 R N 0.712 121.135 120.500 -0.128 0.000 2.083 239 R HA -0.174 4.162 4.340 -0.007 0.000 0.237 239 R C 2.584 178.734 176.300 -0.250 0.000 1.137 239 R CA 2.033 58.028 56.100 -0.176 0.000 0.951 239 R CB -0.535 29.707 30.300 -0.096 0.000 0.851 239 R HN 0.497 nan 8.270 nan 0.000 0.434 240 S N 0.077 115.611 115.700 -0.277 0.000 2.399 240 S HA -0.153 4.313 4.470 -0.007 0.000 0.231 240 S C 1.721 176.005 174.600 -0.526 0.000 1.022 240 S CA 0.974 58.950 58.200 -0.375 0.000 0.983 240 S CB -0.370 62.584 63.200 -0.410 0.000 0.803 240 S HN 0.401 nan 8.310 nan 0.000 0.480 241 H N 1.517 120.282 119.070 -0.509 0.000 2.497 241 H HA 0.101 4.653 4.556 -0.007 0.000 0.282 241 H C 2.482 177.452 175.328 -0.596 0.000 1.003 241 H CA 1.713 57.422 56.048 -0.566 0.000 1.307 241 H CB -0.306 28.935 29.762 -0.869 0.000 1.437 241 H HN 0.756 nan 8.280 nan 0.000 0.544 242 T N -1.508 112.657 114.554 -0.648 0.000 3.067 242 T HA 0.032 4.378 4.350 -0.007 0.000 0.261 242 T C 1.732 176.197 174.700 -0.392 0.000 1.110 242 T CA 0.087 61.596 62.100 -0.984 0.000 1.113 242 T CB 0.475 68.656 68.868 -1.145 0.000 0.917 242 T HN 0.140 nan 8.240 nan 0.000 0.499 243 K N 1.149 121.397 120.400 -0.254 0.000 1.981 243 K HA 0.060 4.376 4.320 -0.007 0.000 0.227 243 K C 1.080 177.669 176.600 -0.019 0.000 1.030 243 K CA 1.345 57.562 56.287 -0.117 0.000 1.042 243 K CB -0.043 32.383 32.500 -0.123 0.000 0.749 243 K HN 0.505 nan 8.250 nan 0.000 0.445 244 E N 0.000 120.187 120.200 -0.022 0.000 2.725 244 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 244 E CA 0.000 56.414 56.400 0.024 0.000 0.976 244 E CB 0.000 29.709 29.700 0.015 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440