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 1f5k_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 0.000 176.073 176.117 -0.074 0.000 1.063 16 I CA 0.000 61.253 61.300 -0.078 0.000 1.566 16 I CB 0.000 37.915 38.000 -0.141 0.000 1.214 17 I N 4.695 125.241 120.570 -0.040 0.000 2.371 17 I HA 0.533 4.699 4.170 -0.006 0.000 0.290 17 I C 1.272 177.354 176.117 -0.058 0.000 1.028 17 I CA 0.814 62.095 61.300 -0.031 0.000 1.345 17 I CB 0.365 38.370 38.000 0.008 0.000 1.407 17 I HN 0.897 nan 8.210 nan 0.000 0.501 18 G N 4.938 113.690 108.800 -0.080 0.000 2.552 18 G HA2 0.118 4.075 3.960 -0.006 0.000 0.265 18 G HA3 0.118 4.075 3.960 -0.006 0.000 0.265 18 G C 0.361 175.167 174.900 -0.155 0.000 1.234 18 G CA 0.178 45.219 45.100 -0.097 0.000 0.944 18 G HN 1.684 nan 8.290 nan 0.000 0.568 19 G N -1.322 107.399 108.800 -0.131 0.000 2.645 19 G HA2 0.209 4.166 3.960 -0.006 0.000 0.239 19 G HA3 0.209 4.166 3.960 -0.006 0.000 0.239 19 G C -0.174 174.603 174.900 -0.204 0.000 1.331 19 G CA 1.268 46.276 45.100 -0.154 0.000 0.890 19 G HN 1.560 nan 8.290 nan 0.000 0.572 20 E N -1.653 118.414 120.200 -0.222 0.000 2.433 20 E HA 0.640 4.986 4.350 -0.006 0.000 0.273 20 E C -1.139 175.320 176.600 -0.234 0.000 0.950 20 E CA -0.795 55.489 56.400 -0.193 0.000 0.796 20 E CB 1.827 31.477 29.700 -0.083 0.000 1.330 20 E HN 0.303 nan 8.360 nan 0.000 0.455 21 F N 0.176 120.086 119.950 -0.067 0.000 2.432 21 F HA 0.440 4.965 4.527 -0.002 0.000 0.329 21 F C 0.776 176.519 175.800 -0.096 0.000 1.076 21 F CA 0.044 57.992 58.000 -0.087 0.000 1.018 21 F CB 2.117 41.082 39.000 -0.058 0.000 1.201 21 F HN 0.247 nan 8.300 nan 0.000 0.489 22 T N 0.022 114.605 114.554 0.049 0.000 2.696 22 T HA 0.644 4.990 4.350 -0.006 0.000 0.291 22 T C -0.684 173.986 174.700 -0.050 0.000 1.095 22 T CA -0.359 61.722 62.100 -0.031 0.000 1.026 22 T CB 1.397 70.201 68.868 -0.106 0.000 1.390 22 T HN 0.749 nan 8.240 nan 0.000 0.513 23 T N -0.573 113.938 114.554 -0.072 0.000 2.858 23 T HA 0.564 4.911 4.350 -0.006 0.000 0.285 23 T C 0.691 175.330 174.700 -0.101 0.000 1.052 23 T CA -0.623 61.440 62.100 -0.063 0.000 1.009 23 T CB 1.096 69.944 68.868 -0.033 0.000 1.241 23 T HN 0.412 nan 8.240 nan 0.000 0.542 24 I N 0.285 120.826 120.570 -0.048 0.000 3.684 24 I HA 0.193 4.359 4.170 -0.006 0.000 0.304 24 I C 1.820 177.872 176.117 -0.108 0.000 1.278 24 I CA 0.640 61.903 61.300 -0.061 0.000 1.272 24 I CB -0.778 37.244 38.000 0.037 0.000 1.029 24 I HN 0.742 nan 8.210 nan 0.000 0.458 25 E N 0.149 120.298 120.200 -0.084 0.000 2.208 25 E HA -0.100 4.246 4.350 -0.006 0.000 0.193 25 E C 1.243 177.768 176.600 -0.125 0.000 0.988 25 E CA 0.713 57.066 56.400 -0.079 0.000 0.828 25 E CB -0.102 29.574 29.700 -0.040 0.000 0.763 25 E HN 0.548 nan 8.360 nan 0.000 0.478 26 N N 0.579 119.188 118.700 -0.151 0.000 2.424 26 N HA -0.031 4.706 4.740 -0.006 0.000 0.178 26 N C 0.233 175.540 175.510 -0.340 0.000 1.060 26 N CA 0.636 53.587 53.050 -0.166 0.000 0.901 26 N CB 0.527 38.946 38.487 -0.112 0.000 0.979 26 N HN 0.121 nan 8.380 nan 0.000 0.451 27 Q N 0.147 119.652 119.800 -0.491 0.000 2.805 27 Q HA 0.223 4.560 4.340 -0.006 0.000 0.360 27 Q C -2.037 173.411 176.000 -0.919 0.000 0.832 27 Q CA -1.182 54.061 55.803 -0.933 0.000 1.020 27 Q CB 1.420 29.827 28.738 -0.551 0.000 1.444 27 Q HN 0.196 nan 8.270 nan 0.000 0.391 28 P HA -0.139 nan 4.420 nan 0.000 0.226 28 P C 0.557 177.770 177.300 -0.144 0.000 1.146 28 P CA 1.131 64.038 63.100 -0.322 0.000 0.773 28 P CB -0.123 31.496 31.700 -0.136 0.000 0.772 29 W N -2.090 119.291 121.300 0.134 0.000 3.211 29 W HA 0.350 5.008 4.660 -0.004 0.000 0.292 29 W C 0.492 177.102 176.519 0.152 0.000 1.268 29 W CA -1.140 56.277 57.345 0.119 0.000 1.702 29 W CB -1.503 28.013 29.460 0.094 0.000 1.092 29 W HN -0.269 nan 8.180 nan 0.000 0.643 30 F N 3.152 123.052 119.950 -0.083 0.000 2.533 30 F HA 0.465 4.988 4.527 -0.007 0.000 0.378 30 F C 0.482 176.368 175.800 0.145 0.000 1.070 30 F CA -0.699 57.346 58.000 0.075 0.000 1.172 30 F CB 0.361 39.321 39.000 -0.066 0.000 1.085 30 F HN -0.006 nan 8.300 nan 0.000 0.552 31 A N 5.175 127.635 122.820 -0.600 0.000 2.312 31 A HA 0.778 5.094 4.320 -0.006 0.000 0.328 31 A C -0.724 176.540 177.584 -0.532 0.000 1.158 31 A CA -0.412 51.419 52.037 -0.343 0.000 0.821 31 A CB 0.825 19.751 19.000 -0.124 0.000 1.170 31 A HN 1.044 nan 8.150 nan 0.000 0.490 32 A N 2.682 125.501 122.820 -0.002 0.000 2.341 32 A HA 0.595 4.912 4.320 -0.006 0.000 0.326 32 A C -0.313 177.361 177.584 0.149 0.000 1.402 32 A CA -0.279 51.918 52.037 0.267 0.000 0.957 32 A CB -0.527 18.860 19.000 0.645 0.000 1.151 32 A HN 0.680 nan 8.150 nan 0.000 0.533 33 I N 2.848 123.316 120.570 -0.170 0.000 2.315 33 I HA 0.336 4.502 4.170 -0.006 0.000 0.291 33 I C -0.676 175.289 176.117 -0.253 0.000 1.006 33 I CA -0.255 61.004 61.300 -0.067 0.000 1.265 33 I CB 0.596 38.602 38.000 0.010 0.000 1.387 33 I HN 0.610 nan 8.210 nan 0.000 0.475 34 Y N 4.891 125.276 120.300 0.142 0.000 2.587 34 Y HA 0.641 5.188 4.550 -0.004 0.000 0.337 34 Y C 0.113 176.118 175.900 0.175 0.000 1.065 34 Y CA -0.916 57.272 58.100 0.147 0.000 1.126 34 Y CB 1.654 40.237 38.460 0.206 0.000 1.279 34 Y HN 0.439 nan 8.280 nan 0.000 0.489 35 R N 1.462 122.109 120.500 0.246 0.000 2.534 35 R HA 0.491 4.828 4.340 -0.006 0.000 0.301 35 R C -1.044 175.255 176.300 -0.003 0.000 0.961 35 R CA -0.863 55.227 56.100 -0.016 0.000 0.871 35 R CB 1.140 31.370 30.300 -0.117 0.000 1.170 35 R HN 0.770 nan 8.270 nan 0.000 0.446 36 R N 1.783 122.235 120.500 -0.080 0.000 2.438 36 R HA 0.101 4.437 4.340 -0.006 0.000 0.287 36 R C -0.197 176.074 176.300 -0.047 0.000 1.077 36 R CA 0.209 56.285 56.100 -0.041 0.000 1.034 36 R CB 1.051 31.320 30.300 -0.052 0.000 0.993 36 R HN 0.964 nan 8.270 nan 0.000 0.459 37 S N 0.196 115.904 115.700 0.014 0.000 4.557 37 S HA -0.172 4.295 4.470 -0.006 0.000 0.783 37 S C -0.059 174.565 174.600 0.041 0.000 1.193 37 S CA -0.311 57.905 58.200 0.027 0.000 1.167 37 S CB -0.407 62.811 63.200 0.030 0.000 2.192 37 S HN 0.352 nan 8.310 nan 0.000 0.319 38 V N 4.969 124.919 119.914 0.059 0.000 2.417 38 V HA 0.760 4.876 4.120 -0.006 0.000 0.291 38 V C 0.742 176.950 176.094 0.189 0.000 1.024 38 V CA 0.063 62.425 62.300 0.104 0.000 0.861 38 V CB 1.679 33.540 31.823 0.063 0.000 0.985 38 V HN 1.267 nan 8.190 nan 0.000 0.436 39 T N 1.814 116.510 114.554 0.237 0.000 2.912 39 T HA 0.587 4.933 4.350 -0.006 0.000 0.288 39 T C -0.763 174.160 174.700 0.370 0.000 1.030 39 T CA -0.653 61.616 62.100 0.282 0.000 1.020 39 T CB 1.427 70.401 68.868 0.177 0.000 1.056 39 T HN 0.401 nan 8.240 nan 0.000 0.480 40 Y N 2.364 122.790 120.300 0.210 0.000 2.442 40 Y HA 0.411 4.957 4.550 -0.006 0.000 0.330 40 Y C 0.667 176.600 175.900 0.054 0.000 1.129 40 Y CA -0.020 58.054 58.100 -0.044 0.000 1.365 40 Y CB 0.584 39.000 38.460 -0.073 0.000 1.233 40 Y HN 0.542 nan 8.280 nan 0.000 0.529 41 V N 3.613 123.180 119.914 -0.579 0.000 2.635 41 V HA 0.081 4.198 4.120 -0.006 0.000 0.233 41 V C 0.194 175.987 176.094 -0.501 0.000 1.097 41 V CA 0.517 62.614 62.300 -0.338 0.000 1.134 41 V CB 0.274 32.014 31.823 -0.139 0.000 0.841 41 V HN 0.826 nan 8.190 nan 0.000 0.496 42 c N -1.579 116.569 118.600 -0.754 0.000 3.320 42 c HA 0.713 5.280 4.570 -0.006 0.000 0.335 42 c C 0.567 174.464 174.090 -0.322 0.000 1.430 42 c CA -0.597 55.461 56.329 -0.451 0.000 1.271 42 c CB 0.958 43.219 42.510 -0.415 0.000 1.609 42 c HN 0.590 nan 8.230 nan 0.000 0.457 43 G N -0.370 108.441 108.800 0.019 0.000 2.535 43 G HA2 0.746 4.703 3.960 -0.006 0.000 0.303 43 G HA3 0.746 4.703 3.960 -0.006 0.000 0.303 43 G C -0.233 174.628 174.900 -0.065 0.000 1.237 43 G CA 0.302 45.460 45.100 0.096 0.000 0.986 43 G HN 1.459 nan 8.290 nan 0.000 0.494 44 G N -1.941 106.745 108.800 -0.190 0.000 2.559 44 G HA2 0.535 4.491 3.960 -0.006 0.000 0.291 44 G HA3 0.535 4.491 3.960 -0.006 0.000 0.291 44 G C -1.384 173.492 174.900 -0.040 0.000 1.424 44 G CA -0.282 44.777 45.100 -0.069 0.000 0.786 44 G HN 0.881 nan 8.290 nan 0.000 0.485 45 S N -0.873 114.867 115.700 0.067 0.000 2.536 45 S HA 0.530 4.996 4.470 -0.006 0.000 0.287 45 S C -1.054 173.623 174.600 0.129 0.000 1.101 45 S CA -0.512 57.786 58.200 0.164 0.000 0.950 45 S CB 1.802 65.116 63.200 0.190 0.000 1.056 45 S HN 0.761 nan 8.310 nan 0.000 0.481 46 L N 4.777 126.103 121.223 0.171 0.000 2.295 46 L HA 0.444 4.781 4.340 -0.006 0.000 0.288 46 L C 0.659 177.605 176.870 0.128 0.000 1.079 46 L CA 0.096 55.010 54.840 0.123 0.000 0.830 46 L CB -0.118 42.012 42.059 0.118 0.000 1.200 46 L HN 0.810 nan 8.230 nan 0.000 0.438 47 I N 1.071 121.707 120.570 0.110 0.000 3.783 47 I HA 0.309 4.476 4.170 -0.006 0.000 0.310 47 I C 0.478 176.649 176.117 0.090 0.000 1.274 47 I CA 0.288 61.637 61.300 0.083 0.000 1.294 47 I CB -0.117 37.921 38.000 0.064 0.000 1.051 47 I HN 0.614 nan 8.210 nan 0.000 0.435 48 S N -0.485 115.288 115.700 0.122 0.000 2.636 48 S HA 0.482 4.948 4.470 -0.006 0.000 0.268 48 S C -2.551 172.100 174.600 0.085 0.000 1.159 48 S CA -0.803 57.470 58.200 0.122 0.000 0.815 48 S CB 1.280 64.591 63.200 0.186 0.000 1.130 48 S HN -0.220 nan 8.310 nan 0.000 0.471 49 P HA 0.116 nan 4.420 nan 0.000 0.218 49 P C 0.738 177.973 177.300 -0.107 0.000 1.148 49 P CA 1.067 64.160 63.100 -0.013 0.000 0.822 49 P CB -0.159 31.545 31.700 0.007 0.000 0.784 50 c N -4.266 114.246 118.600 -0.147 0.000 3.104 50 c HA 0.297 4.864 4.570 -0.006 0.000 0.284 50 c C 0.093 173.639 174.090 -0.907 0.000 1.326 50 c CA -0.641 55.421 56.329 -0.445 0.000 1.725 50 c CB -1.571 40.683 42.510 -0.426 0.000 2.156 50 c HN 0.189 nan 8.230 nan 0.000 0.638 51 W N -0.370 120.863 121.300 -0.110 0.000 2.883 51 W HA 0.624 5.281 4.660 -0.005 0.000 0.335 51 W C -0.903 175.561 176.519 -0.091 0.000 1.083 51 W CA -0.678 56.611 57.345 -0.093 0.000 1.233 51 W CB 1.190 30.613 29.460 -0.061 0.000 1.412 51 W HN -0.385 nan 8.180 nan 0.000 0.490 52 V N 5.364 125.370 119.914 0.154 0.000 2.447 52 V HA 0.314 4.431 4.120 -0.006 0.000 0.292 52 V C 0.031 176.193 176.094 0.114 0.000 1.021 52 V CA -0.869 61.471 62.300 0.068 0.000 0.850 52 V CB 1.060 32.863 31.823 -0.033 0.000 1.005 52 V HN 0.625 nan 8.190 nan 0.000 0.426 53 I N 3.450 124.087 120.570 0.112 0.000 3.432 53 I HA 0.694 4.861 4.170 -0.006 0.000 0.291 53 I C 0.641 176.814 176.117 0.093 0.000 1.127 53 I CA 0.742 62.111 61.300 0.115 0.000 0.962 53 I CB 1.789 39.851 38.000 0.105 0.000 1.550 53 I HN 0.827 nan 8.210 nan 0.000 0.736 54 S N 1.292 117.045 115.700 0.089 0.000 2.625 54 S HA 0.527 4.994 4.470 -0.006 0.000 0.268 54 S C -1.775 172.848 174.600 0.038 0.000 1.075 54 S CA -0.124 58.122 58.200 0.077 0.000 0.936 54 S CB -0.144 63.153 63.200 0.162 0.000 1.190 54 S HN 0.979 nan 8.310 nan 0.000 0.474 55 A N 0.896 123.684 122.820 -0.052 0.000 2.324 55 A HA 0.682 4.998 4.320 -0.006 0.000 0.330 55 A C 1.000 178.475 177.584 -0.181 0.000 1.165 55 A CA 0.170 52.119 52.037 -0.146 0.000 0.813 55 A CB 0.929 19.778 19.000 -0.251 0.000 1.197 55 A HN 0.819 nan 8.150 nan 0.000 0.484 56 T N 0.989 115.461 114.554 -0.136 0.000 2.788 56 T HA -0.153 4.194 4.350 -0.006 0.000 0.268 56 T C 1.716 176.179 174.700 -0.394 0.000 1.044 56 T CA 1.992 63.980 62.100 -0.187 0.000 1.139 56 T CB -0.497 68.202 68.868 -0.282 0.000 0.867 56 T HN 0.890 nan 8.240 nan 0.000 0.454 57 H N -0.236 118.583 119.070 -0.419 0.000 2.518 57 H HA -0.037 4.515 4.556 -0.006 0.000 0.292 57 H C 1.848 177.011 175.328 -0.275 0.000 1.068 57 H CA 1.057 56.928 56.048 -0.295 0.000 1.275 57 H CB -0.916 28.906 29.762 0.101 0.000 1.375 57 H HN 0.381 nan 8.280 nan 0.000 0.563 58 c N 0.469 118.578 118.600 -0.818 0.000 2.450 58 c HA 0.108 4.675 4.570 -0.006 0.000 0.279 58 c C 0.819 174.380 174.090 -0.882 0.000 1.335 58 c CA 0.056 55.786 56.329 -0.997 0.000 1.749 58 c CB -0.976 40.593 42.510 -1.568 0.000 1.963 58 c HN 0.356 nan 8.230 nan 0.000 0.501 59 F N 0.125 119.971 119.950 -0.174 0.000 2.631 59 F HA 0.559 5.082 4.527 -0.006 0.000 0.350 59 F C -2.010 173.770 175.800 -0.033 0.000 1.080 59 F CA -1.866 56.076 58.000 -0.096 0.000 1.026 59 F CB -0.339 38.501 39.000 -0.267 0.000 1.347 59 F HN -0.256 nan 8.300 nan 0.000 0.501 60 P HA 0.254 nan 4.420 nan 0.000 0.390 60 P C -1.164 176.237 177.300 0.168 0.000 1.509 60 P CA -0.282 62.922 63.100 0.173 0.000 1.647 60 P CB 0.954 32.720 31.700 0.110 0.000 1.781 61 K N 0.676 121.240 120.400 0.274 0.000 2.238 61 K HA 0.262 4.578 4.320 -0.006 0.000 0.239 61 K C 0.621 177.343 176.600 0.203 0.000 0.987 61 K CA -0.422 55.961 56.287 0.160 0.000 0.857 61 K CB 0.912 33.454 32.500 0.070 0.000 1.154 61 K HN -0.266 nan 8.250 nan 0.000 0.439 62 E N 0.303 120.543 120.200 0.068 0.000 3.729 62 E HA -0.328 4.018 4.350 -0.006 0.000 0.234 62 E C 0.399 176.989 176.600 -0.016 0.000 0.708 62 E CA 2.029 58.442 56.400 0.021 0.000 0.924 62 E CB -0.601 29.101 29.700 0.004 0.000 1.497 62 E HN 0.660 nan 8.360 nan 0.000 0.422 63 D N -0.828 119.523 120.400 -0.081 0.000 2.363 63 D HA -0.009 4.628 4.640 -0.006 0.000 0.220 63 D C 0.386 176.455 176.300 -0.384 0.000 0.994 63 D CA 0.575 54.420 54.000 -0.259 0.000 0.890 63 D CB -0.052 40.506 40.800 -0.404 0.000 0.906 63 D HN 0.300 nan 8.370 nan 0.000 0.530 64 Y N -0.108 120.211 120.300 0.031 0.000 2.387 64 Y HA 0.487 5.034 4.550 -0.006 0.000 0.330 64 Y C 0.528 176.451 175.900 0.037 0.000 1.133 64 Y CA -0.695 57.436 58.100 0.051 0.000 1.152 64 Y CB 1.654 40.127 38.460 0.021 0.000 1.215 64 Y HN -0.333 nan 8.280 nan 0.000 0.466 65 I N 2.753 123.472 120.570 0.248 0.000 2.499 65 I HA 0.404 4.571 4.170 -0.006 0.000 0.288 65 I C -1.322 174.923 176.117 0.213 0.000 1.048 65 I CA -0.931 60.450 61.300 0.136 0.000 1.062 65 I CB 1.891 39.931 38.000 0.067 0.000 1.238 65 I HN 0.226 nan 8.210 nan 0.000 0.426 66 V N 6.332 126.314 119.914 0.112 0.000 2.459 66 V HA 0.417 4.534 4.120 -0.006 0.000 0.295 66 V C -1.100 175.087 176.094 0.154 0.000 1.029 66 V CA -0.662 61.746 62.300 0.179 0.000 0.874 66 V CB 1.751 33.640 31.823 0.110 0.000 0.985 66 V HN 0.413 nan 8.190 nan 0.000 0.438 67 Y N 4.434 124.925 120.300 0.318 0.000 2.393 67 Y HA 0.706 5.254 4.550 -0.005 0.000 0.341 67 Y C -0.102 175.962 175.900 0.273 0.000 0.988 67 Y CA -0.567 57.716 58.100 0.305 0.000 1.078 67 Y CB 1.878 40.526 38.460 0.313 0.000 1.203 67 Y HN 0.432 nan 8.280 nan 0.000 0.453 68 L N 1.586 123.091 121.223 0.469 0.000 2.354 68 L HA 0.616 4.952 4.340 -0.006 0.000 0.269 68 L C 0.707 177.760 176.870 0.305 0.000 1.005 68 L CA -0.735 54.303 54.840 0.331 0.000 0.819 68 L CB 2.127 44.366 42.059 0.300 0.000 1.311 68 L HN 0.880 nan 8.230 nan 0.000 0.423 69 G N 1.479 110.415 108.800 0.227 0.000 2.153 69 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.252 69 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.252 69 G C 0.166 175.174 174.900 0.180 0.000 0.994 69 G CA 0.223 45.428 45.100 0.174 0.000 0.698 69 G HN 0.601 nan 8.290 nan 0.000 0.521 70 R N 0.144 120.791 120.500 0.245 0.000 2.255 70 R HA 0.590 4.927 4.340 -0.006 0.000 0.326 70 R C 1.155 177.636 176.300 0.301 0.000 0.986 70 R CA 0.070 56.306 56.100 0.228 0.000 0.847 70 R CB 0.650 31.081 30.300 0.219 0.000 1.111 70 R HN 0.081 nan 8.270 nan 0.000 0.452 71 S N 3.357 119.188 115.700 0.218 0.000 2.503 71 S HA 0.180 4.646 4.470 -0.006 0.000 0.217 71 S C 0.254 175.076 174.600 0.371 0.000 0.999 71 S CA 0.171 58.498 58.200 0.212 0.000 0.914 71 S CB 0.272 63.526 63.200 0.091 0.000 0.782 71 S HN 0.560 nan 8.310 nan 0.000 0.520 72 R N 0.356 121.040 120.500 0.307 0.000 2.740 72 R HA 0.438 4.775 4.340 -0.006 0.000 0.282 72 R C 0.513 176.779 176.300 -0.057 0.000 0.969 72 R CA -0.572 55.646 56.100 0.197 0.000 0.918 72 R CB 1.283 31.620 30.300 0.062 0.000 1.175 72 R HN 0.054 nan 8.270 nan 0.000 0.464 73 L N 1.271 122.317 121.223 -0.295 0.000 1.961 73 L HA -0.142 4.194 4.340 -0.006 0.000 0.210 73 L C 0.615 177.397 176.870 -0.147 0.000 1.072 73 L CA 1.601 56.136 54.840 -0.509 0.000 0.749 73 L CB -0.005 41.784 42.059 -0.450 0.000 0.889 73 L HN 0.633 nan 8.230 nan 0.000 0.432 74 N N -0.130 118.511 118.700 -0.098 0.000 2.328 74 N HA 0.089 4.826 4.740 -0.006 0.000 0.247 74 N C -0.637 174.818 175.510 -0.093 0.000 1.165 74 N CA 0.160 53.165 53.050 -0.074 0.000 0.873 74 N CB 0.814 39.283 38.487 -0.030 0.000 1.125 74 N HN 0.241 nan 8.380 nan 0.000 0.513 75 S N -0.650 114.983 115.700 -0.111 0.000 2.579 75 S HA 0.438 4.905 4.470 -0.006 0.000 0.272 75 S C -0.722 173.805 174.600 -0.123 0.000 1.141 75 S CA -1.011 57.131 58.200 -0.097 0.000 0.843 75 S CB 1.866 65.032 63.200 -0.057 0.000 1.122 75 S HN -0.076 nan 8.310 nan 0.000 0.468 76 N N 1.158 119.797 118.700 -0.102 0.000 2.503 76 N HA 0.420 5.156 4.740 -0.006 0.000 0.267 76 N C -0.735 174.747 175.510 -0.047 0.000 1.214 76 N CA 0.117 53.109 53.050 -0.095 0.000 0.959 76 N CB 1.008 39.458 38.487 -0.062 0.000 1.142 76 N HN 0.702 nan 8.380 nan 0.000 0.455 77 T N 1.297 115.835 114.554 -0.027 0.000 2.792 77 T HA 0.186 4.532 4.350 -0.006 0.000 0.280 77 T C -0.020 174.692 174.700 0.020 0.000 0.990 77 T CA -0.821 61.284 62.100 0.009 0.000 0.960 77 T CB 1.143 70.033 68.868 0.037 0.000 0.939 77 T HN 0.347 nan 8.240 nan 0.000 0.439 78 Q N 1.408 121.218 119.800 0.017 0.000 2.354 78 Q HA 0.292 4.629 4.340 -0.006 0.000 0.310 78 Q C 1.268 177.289 176.000 0.035 0.000 1.104 78 Q CA 0.456 56.271 55.803 0.020 0.000 0.968 78 Q CB -0.179 28.568 28.738 0.015 0.000 1.251 78 Q HN 1.033 nan 8.270 nan 0.000 0.411 79 G N 0.710 109.532 108.800 0.038 0.000 2.184 79 G HA2 -0.377 3.579 3.960 -0.006 0.000 0.264 79 G HA3 -0.377 3.579 3.960 -0.006 0.000 0.264 79 G C 0.048 174.996 174.900 0.080 0.000 0.975 79 G CA 0.582 45.713 45.100 0.052 0.000 0.642 79 G HN 0.928 nan 8.290 nan 0.000 0.536 80 E N 0.281 120.536 120.200 0.092 0.000 2.392 80 E HA 0.596 4.943 4.350 -0.006 0.000 0.259 80 E C 0.110 176.799 176.600 0.148 0.000 1.108 80 E CA -0.370 56.121 56.400 0.152 0.000 0.916 80 E CB 0.591 30.388 29.700 0.162 0.000 0.989 80 E HN 0.142 nan 8.360 nan 0.000 0.432 81 M N 1.999 121.715 119.600 0.195 0.000 2.327 81 M HA 0.303 4.779 4.480 -0.006 0.000 0.298 81 M C -0.705 175.521 176.300 -0.123 0.000 1.065 81 M CA -0.677 54.618 55.300 -0.008 0.000 0.916 81 M CB 1.788 34.388 32.600 -0.000 0.000 1.630 81 M HN 0.621 nan 8.290 nan 0.000 0.442 82 K N 2.297 122.431 120.400 -0.443 0.000 2.156 82 K HA 0.743 5.060 4.320 -0.006 0.000 0.271 82 K C -1.751 174.375 176.600 -0.791 0.000 0.995 82 K CA -0.105 55.784 56.287 -0.663 0.000 0.890 82 K CB 1.040 33.197 32.500 -0.571 0.000 1.073 82 K HN 0.478 nan 8.250 nan 0.000 0.454 83 F N 1.472 121.261 119.950 -0.270 0.000 2.588 83 F HA 0.326 4.850 4.527 -0.005 0.000 0.310 83 F C 0.241 175.955 175.800 -0.143 0.000 1.082 83 F CA -0.980 56.923 58.000 -0.162 0.000 0.929 83 F CB 1.797 40.725 39.000 -0.120 0.000 1.254 83 F HN 0.384 nan 8.300 nan 0.000 0.455 84 E N 0.793 121.039 120.200 0.077 0.000 2.254 84 E HA 0.473 4.820 4.350 -0.006 0.000 0.261 84 E C -0.992 175.620 176.600 0.020 0.000 1.051 84 E CA -0.705 55.710 56.400 0.024 0.000 0.902 84 E CB 2.263 31.959 29.700 -0.007 0.000 1.168 84 E HN 0.232 nan 8.360 nan 0.000 0.423 85 V N 1.899 121.813 119.914 -0.001 0.000 2.318 85 V HA 0.043 4.160 4.120 -0.006 0.000 0.271 85 V C 1.402 177.453 176.094 -0.072 0.000 1.030 85 V CA -0.060 62.206 62.300 -0.056 0.000 0.844 85 V CB 1.021 32.811 31.823 -0.055 0.000 1.015 85 V HN 0.713 nan 8.190 nan 0.000 0.460 86 E N 4.547 124.675 120.200 -0.120 0.000 2.152 86 E HA -0.034 4.313 4.350 -0.006 0.000 0.192 86 E C 0.708 177.243 176.600 -0.108 0.000 0.983 86 E CA 0.629 56.960 56.400 -0.115 0.000 0.818 86 E CB 0.310 29.915 29.700 -0.160 0.000 0.758 86 E HN 0.789 nan 8.360 nan 0.000 0.467 87 N N -0.433 118.183 118.700 -0.140 0.000 2.455 87 N HA 0.199 4.936 4.740 -0.006 0.000 0.285 87 N C -2.192 173.269 175.510 -0.082 0.000 1.080 87 N CA -0.575 52.427 53.050 -0.080 0.000 0.932 87 N CB 1.258 39.721 38.487 -0.040 0.000 1.610 87 N HN -0.044 nan 8.380 nan 0.000 0.493 88 L N 5.678 126.857 121.223 -0.074 0.000 2.295 88 L HA 0.592 4.928 4.340 -0.006 0.000 0.281 88 L C -1.290 175.549 176.870 -0.052 0.000 1.018 88 L CA -0.401 54.353 54.840 -0.144 0.000 0.841 88 L CB 0.764 42.692 42.059 -0.218 0.000 1.218 88 L HN 0.491 nan 8.230 nan 0.000 0.424 89 I N 6.466 127.031 120.570 -0.009 0.000 2.328 89 I HA 0.320 4.487 4.170 -0.006 0.000 0.287 89 I C -0.487 175.690 176.117 0.099 0.000 1.012 89 I CA -0.402 60.921 61.300 0.037 0.000 1.195 89 I CB 0.919 38.912 38.000 -0.013 0.000 1.350 89 I HN 0.434 nan 8.210 nan 0.000 0.464 90 L N 5.085 126.376 121.223 0.113 0.000 2.344 90 L HA 0.413 4.749 4.340 -0.006 0.000 0.272 90 L C 0.042 177.062 176.870 0.250 0.000 1.035 90 L CA -0.912 54.020 54.840 0.153 0.000 0.807 90 L CB 1.249 43.362 42.059 0.089 0.000 1.237 90 L HN 0.519 nan 8.230 nan 0.000 0.442 91 H N 1.644 120.778 119.070 0.107 0.000 2.819 91 H HA 0.000 4.553 4.556 -0.006 0.000 0.303 91 H C 0.889 176.310 175.328 0.156 0.000 1.058 91 H CA 0.256 56.342 56.048 0.063 0.000 1.471 91 H CB 0.907 30.476 29.762 -0.322 0.000 1.480 91 H HN 0.485 nan 8.280 nan 0.000 0.517 92 K N 2.946 123.500 120.400 0.257 0.000 2.211 92 K HA -0.141 4.176 4.320 -0.006 0.000 0.204 92 K C 0.162 176.942 176.600 0.299 0.000 1.047 92 K CA 1.526 57.965 56.287 0.254 0.000 0.935 92 K CB 0.280 32.897 32.500 0.195 0.000 0.728 92 K HN 0.691 nan 8.250 nan 0.000 0.452 93 D N -0.206 120.469 120.400 0.459 0.000 2.325 93 D HA -0.049 4.588 4.640 -0.006 0.000 0.225 93 D C -0.334 176.068 176.300 0.170 0.000 1.096 93 D CA -0.078 54.091 54.000 0.281 0.000 0.844 93 D CB -0.248 40.709 40.800 0.261 0.000 0.925 93 D HN 0.211 nan 8.370 nan 0.000 0.513 94 Y N 2.473 122.840 120.300 0.111 0.000 2.597 94 Y HA 0.166 4.713 4.550 -0.005 0.000 0.336 94 Y C 0.346 176.272 175.900 0.042 0.000 1.216 94 Y CA -0.172 57.956 58.100 0.047 0.000 1.463 94 Y CB 0.488 38.988 38.460 0.067 0.000 1.303 94 Y HN -0.090 nan 8.280 nan 0.000 0.576 95 S N 3.903 119.037 115.700 -0.944 0.000 2.547 95 S HA 0.890 5.357 4.470 -0.006 0.000 0.270 95 S C -1.386 172.733 174.600 -0.802 0.000 1.150 95 S CA -0.568 57.222 58.200 -0.683 0.000 0.850 95 S CB 1.087 64.106 63.200 -0.303 0.000 1.118 95 S HN 1.225 nan 8.310 nan 0.000 0.461 96 A N 1.686 124.168 122.820 -0.563 0.000 2.386 96 A HA 0.803 5.119 4.320 -0.006 0.000 0.308 96 A C 0.989 178.348 177.584 -0.374 0.000 1.128 96 A CA -1.197 50.482 52.037 -0.596 0.000 0.789 96 A CB 0.457 19.079 19.000 -0.631 0.000 1.325 96 A HN 1.054 nan 8.150 nan 0.000 0.437 97 L N 0.557 121.571 121.223 -0.348 0.000 2.082 97 L HA -0.277 4.059 4.340 -0.006 0.000 0.223 97 L C 1.845 178.127 176.870 -0.980 0.000 1.086 97 L CA 1.794 56.372 54.840 -0.436 0.000 0.793 97 L CB -0.787 41.097 42.059 -0.292 0.000 0.896 97 L HN 0.801 nan 8.230 nan 0.000 0.441 98 A N -0.517 121.458 122.820 -1.409 0.000 2.462 98 A HA 0.181 4.498 4.320 -0.006 0.000 0.243 98 A C -0.239 176.580 177.584 -1.276 0.000 1.076 98 A CA 0.000 50.840 52.037 -1.995 0.000 0.773 98 A CB -0.114 18.070 19.000 -1.360 0.000 1.010 98 A HN 0.296 nan 8.150 nan 0.000 0.493 99 H N 1.982 120.302 119.070 -1.251 0.000 2.505 99 H HA 0.304 4.856 4.556 -0.005 0.000 0.338 99 H C -0.698 174.305 175.328 -0.541 0.000 1.057 99 H CA -0.486 55.192 56.048 -0.616 0.000 1.202 99 H CB 0.993 30.640 29.762 -0.191 0.000 1.466 99 H HN 0.762 nan 8.280 nan 0.000 0.499 100 H N 2.422 121.349 119.070 -0.238 0.000 2.479 100 H HA 0.059 4.611 4.556 -0.006 0.000 0.335 100 H C 0.526 175.788 175.328 -0.111 0.000 1.142 100 H CA -0.667 55.300 56.048 -0.135 0.000 1.234 100 H CB 1.227 30.876 29.762 -0.188 0.000 1.503 100 H HN 0.694 nan 8.280 nan 0.000 0.510 101 N N 1.575 120.298 118.700 0.039 0.000 2.716 101 N HA -0.201 4.535 4.740 -0.006 0.000 0.250 101 N C -0.525 174.865 175.510 -0.200 0.000 1.033 101 N CA 0.713 53.618 53.050 -0.241 0.000 0.727 101 N CB -0.939 37.223 38.487 -0.541 0.000 0.950 101 N HN 0.624 nan 8.380 nan 0.000 0.541 102 D N 1.093 121.464 120.400 -0.049 0.000 2.551 102 D HA 0.407 5.043 4.640 -0.006 0.000 0.223 102 D C 0.065 176.260 176.300 -0.176 0.000 1.144 102 D CA 0.077 54.128 54.000 0.086 0.000 1.025 102 D CB -0.200 40.752 40.800 0.253 0.000 1.085 102 D HN 0.467 nan 8.370 nan 0.000 0.506 103 I N 0.932 121.322 120.570 -0.300 0.000 2.722 103 I HA 0.633 4.799 4.170 -0.006 0.000 0.292 103 I C -1.851 174.142 176.117 -0.206 0.000 1.267 103 I CA -0.545 60.539 61.300 -0.360 0.000 1.036 103 I CB 1.673 39.210 38.000 -0.773 0.000 1.281 103 I HN 0.248 nan 8.210 nan 0.000 0.423 104 A N 7.213 130.041 122.820 0.012 0.000 2.556 104 A HA 0.862 5.179 4.320 -0.006 0.000 0.294 104 A C -2.102 175.616 177.584 0.224 0.000 1.091 104 A CA -0.577 51.568 52.037 0.181 0.000 0.704 104 A CB 1.929 21.027 19.000 0.164 0.000 1.300 104 A HN 0.630 nan 8.150 nan 0.000 0.406 105 L N 0.985 122.337 121.223 0.216 0.000 2.356 105 L HA 0.569 4.906 4.340 -0.006 0.000 0.277 105 L C -1.545 175.416 176.870 0.152 0.000 0.996 105 L CA -0.601 54.357 54.840 0.197 0.000 0.822 105 L CB 1.809 43.931 42.059 0.106 0.000 1.256 105 L HN 0.574 nan 8.230 nan 0.000 0.413 106 L N 4.105 125.400 121.223 0.120 0.000 2.342 106 L HA 0.409 4.745 4.340 -0.006 0.000 0.276 106 L C -0.050 176.731 176.870 -0.149 0.000 0.997 106 L CA -0.196 54.601 54.840 -0.072 0.000 0.838 106 L CB 1.500 43.432 42.059 -0.212 0.000 1.224 106 L HN 0.398 nan 8.230 nan 0.000 0.416 107 K N 4.792 124.947 120.400 -0.408 0.000 2.339 107 K HA 0.490 4.806 4.320 -0.006 0.000 0.286 107 K C -0.375 175.918 176.600 -0.513 0.000 1.050 107 K CA -0.316 55.405 56.287 -0.943 0.000 0.956 107 K CB 0.571 32.370 32.500 -1.168 0.000 0.990 107 K HN 0.682 nan 8.250 nan 0.000 0.475 108 I N 1.582 121.856 120.570 -0.492 0.000 2.707 108 I HA 0.643 4.809 4.170 -0.006 0.000 0.309 108 I C -0.620 175.379 176.117 -0.197 0.000 1.001 108 I CA -1.055 60.062 61.300 -0.305 0.000 1.129 108 I CB 1.792 39.539 38.000 -0.421 0.000 1.308 108 I HN 0.706 nan 8.210 nan 0.000 0.466 109 R N 1.952 122.476 120.500 0.041 0.000 2.712 109 R HA 0.533 4.869 4.340 -0.006 0.000 0.272 109 R C -1.153 175.284 176.300 0.230 0.000 1.032 109 R CA -1.087 55.092 56.100 0.132 0.000 0.874 109 R CB 0.838 31.134 30.300 -0.008 0.000 1.256 109 R HN 0.661 nan 8.270 nan 0.000 0.468 110 R N -0.101 120.419 120.500 0.033 0.000 3.100 110 R HA -0.230 4.106 4.340 -0.006 0.000 0.202 110 R C -0.231 176.133 176.300 0.106 0.000 0.896 110 R CA 1.104 57.239 56.100 0.059 0.000 0.814 110 R CB -0.968 29.372 30.300 0.066 0.000 1.021 110 R HN 0.781 nan 8.270 nan 0.000 0.313 111 c N 0.469 119.108 118.600 0.066 0.000 2.108 111 c HA 0.623 5.190 4.570 -0.006 0.000 0.348 111 c C 1.148 175.335 174.090 0.161 0.000 2.883 111 c CA 0.108 56.472 56.329 0.057 0.000 1.843 111 c CB 0.418 42.892 42.510 -0.060 0.000 2.291 111 c HN 0.888 nan 8.230 nan 0.000 0.353 112 A N 0.887 123.685 122.820 -0.036 0.000 2.498 112 A HA 0.377 4.693 4.320 -0.006 0.000 0.239 112 A C -0.409 177.245 177.584 0.116 0.000 1.068 112 A CA 0.423 52.509 52.037 0.082 0.000 0.766 112 A CB 0.074 19.013 19.000 -0.102 0.000 1.003 112 A HN 0.734 nan 8.150 nan 0.000 0.497 113 Q N 1.706 121.602 119.800 0.160 0.000 2.368 113 Q HA 0.364 4.701 4.340 -0.006 0.000 0.263 113 Q C -2.544 173.515 176.000 0.098 0.000 1.009 113 Q CA -1.825 54.043 55.803 0.107 0.000 0.818 113 Q CB 0.927 29.724 28.738 0.098 0.000 1.239 113 Q HN 0.466 nan 8.270 nan 0.000 0.464 114 P HA -0.007 nan 4.420 nan 0.000 0.265 114 P C -0.384 176.959 177.300 0.072 0.000 1.187 114 P CA 0.568 63.715 63.100 0.078 0.000 0.766 114 P CB 0.704 32.446 31.700 0.070 0.000 0.820 115 S N 1.341 117.085 115.700 0.072 0.000 2.757 115 S HA 0.384 4.851 4.470 -0.006 0.000 0.285 115 S C 0.703 175.336 174.600 0.055 0.000 1.196 115 S CA -0.976 57.260 58.200 0.061 0.000 0.856 115 S CB 1.269 64.507 63.200 0.062 0.000 1.212 115 S HN 0.328 nan 8.310 nan 0.000 0.516 116 R N 0.234 120.760 120.500 0.044 0.000 2.235 116 R HA 0.004 4.341 4.340 -0.006 0.000 0.213 116 R C 1.427 177.742 176.300 0.024 0.000 1.059 116 R CA 1.790 57.910 56.100 0.033 0.000 0.997 116 R CB -0.519 29.796 30.300 0.025 0.000 0.884 116 R HN 0.862 nan 8.270 nan 0.000 0.462 117 T N -3.247 111.327 114.554 0.035 0.000 3.044 117 T HA 0.328 4.674 4.350 -0.006 0.000 0.260 117 T C 0.605 175.334 174.700 0.048 0.000 1.019 117 T CA -0.296 61.821 62.100 0.029 0.000 0.921 117 T CB 0.336 69.231 68.868 0.045 0.000 1.053 117 T HN -0.019 nan 8.240 nan 0.000 0.533 118 I N 1.644 122.255 120.570 0.069 0.000 2.503 118 I HA 0.454 4.621 4.170 -0.006 0.000 0.282 118 I C -1.052 175.128 176.117 0.105 0.000 1.059 118 I CA -0.615 60.742 61.300 0.096 0.000 1.081 118 I CB 1.859 39.933 38.000 0.124 0.000 1.210 118 I HN 0.104 nan 8.210 nan 0.000 0.450 119 Q N 3.166 123.047 119.800 0.135 0.000 2.416 119 Q HA 0.490 4.826 4.340 -0.006 0.000 0.281 119 Q C -0.605 175.551 176.000 0.258 0.000 1.067 119 Q CA -0.974 54.937 55.803 0.180 0.000 0.809 119 Q CB 3.193 32.053 28.738 0.204 0.000 1.418 119 Q HN 0.675 nan 8.270 nan 0.000 0.411 120 T N -1.431 113.248 114.554 0.208 0.000 2.899 120 T HA 0.658 5.005 4.350 -0.006 0.000 0.284 120 T C -0.284 174.516 174.700 0.168 0.000 1.004 120 T CA -0.613 61.599 62.100 0.187 0.000 1.043 120 T CB 0.857 69.790 68.868 0.108 0.000 1.013 120 T HN 0.442 nan 8.240 nan 0.000 0.518 121 I N 1.161 121.767 120.570 0.060 0.000 2.525 121 I HA 0.481 4.648 4.170 -0.006 0.000 0.301 121 I C -0.026 176.016 176.117 -0.125 0.000 0.992 121 I CA -0.257 60.935 61.300 -0.181 0.000 1.162 121 I CB 1.983 39.682 38.000 -0.502 0.000 1.332 121 I HN 0.817 nan 8.210 nan 0.000 0.458 122 S N 6.586 122.197 115.700 -0.149 0.000 2.565 122 S HA 0.475 4.942 4.470 -0.006 0.000 0.276 122 S C -0.110 174.432 174.600 -0.095 0.000 1.326 122 S CA -0.548 57.596 58.200 -0.093 0.000 1.045 122 S CB 0.435 63.586 63.200 -0.083 0.000 0.918 122 S HN 0.469 nan 8.310 nan 0.000 0.505 123 L N 3.122 124.311 121.223 -0.056 0.000 2.421 123 L HA 0.421 4.758 4.340 -0.006 0.000 0.263 123 L C -2.023 174.822 176.870 -0.041 0.000 1.122 123 L CA -2.067 52.748 54.840 -0.041 0.000 0.804 123 L CB 0.364 42.412 42.059 -0.019 0.000 1.150 123 L HN 0.390 nan 8.230 nan 0.000 0.457 124 P HA 0.221 nan 4.420 nan 0.000 0.277 124 P C -1.031 176.251 177.300 -0.031 0.000 1.271 124 P CA -0.502 62.580 63.100 -0.031 0.000 0.795 124 P CB 0.741 32.431 31.700 -0.017 0.000 1.101 125 S N 0.031 115.713 115.700 -0.030 0.000 2.672 125 S HA 0.369 4.835 4.470 -0.006 0.000 0.276 125 S C 0.241 174.811 174.600 -0.050 0.000 1.207 125 S CA -0.560 57.620 58.200 -0.032 0.000 1.002 125 S CB 0.138 63.326 63.200 -0.019 0.000 0.998 125 S HN 0.320 nan 8.310 nan 0.000 0.542 126 M N 2.625 122.188 119.600 -0.062 0.000 2.504 126 M HA -0.012 4.465 4.480 -0.006 0.000 0.378 126 M C -0.491 175.794 176.300 -0.025 0.000 1.706 126 M CA 0.906 56.133 55.300 -0.121 0.000 1.036 126 M CB -1.758 30.817 32.600 -0.042 0.000 2.129 126 M HN 0.747 nan 8.290 nan 0.000 0.474 127 Y N 0.454 120.717 120.300 -0.061 0.000 3.305 127 Y HA -0.305 4.242 4.550 -0.005 0.000 0.212 127 Y C 0.353 176.243 175.900 -0.016 0.000 1.248 127 Y CA 0.329 58.394 58.100 -0.059 0.000 1.359 127 Y CB -1.770 36.616 38.460 -0.123 0.000 1.407 127 Y HN 0.723 nan 8.280 nan 0.000 0.572 128 N N 1.612 120.357 118.700 0.075 0.000 2.696 128 N HA 0.254 4.991 4.740 -0.006 0.000 0.246 128 N C -1.382 174.132 175.510 0.006 0.000 1.057 128 N CA -0.471 52.598 53.050 0.032 0.000 0.867 128 N CB 0.638 39.130 38.487 0.007 0.000 1.141 128 N HN 0.138 nan 8.380 nan 0.000 0.517 129 D N 1.780 122.174 120.400 -0.010 0.000 2.340 129 D HA 0.445 5.081 4.640 -0.006 0.000 0.243 129 D C -2.188 174.039 176.300 -0.122 0.000 0.988 129 D CA -1.213 52.754 54.000 -0.056 0.000 0.959 129 D CB 1.358 42.127 40.800 -0.051 0.000 1.226 129 D HN 0.320 nan 8.370 nan 0.000 0.509 130 P HA 0.080 nan 4.420 nan 0.000 0.272 130 P C -0.095 177.056 177.300 -0.249 0.000 1.230 130 P CA -0.384 62.630 63.100 -0.143 0.000 0.788 130 P CB 0.600 32.238 31.700 -0.104 0.000 0.949 131 Q N 0.921 120.600 119.800 -0.202 0.000 2.392 131 Q HA 0.141 4.478 4.340 -0.006 0.000 0.262 131 Q C -0.080 175.799 176.000 -0.202 0.000 1.003 131 Q CA 0.349 56.005 55.803 -0.246 0.000 0.888 131 Q CB 0.093 28.766 28.738 -0.108 0.000 1.260 131 Q HN 0.418 nan 8.270 nan 0.000 0.435 132 F N 0.022 119.970 119.950 -0.003 0.000 2.578 132 F HA 0.182 4.705 4.527 -0.006 0.000 0.376 132 F C 1.590 177.379 175.800 -0.017 0.000 1.085 132 F CA 1.137 59.132 58.000 -0.008 0.000 1.260 132 F CB 0.501 39.502 39.000 0.002 0.000 1.095 132 F HN 0.815 nan 8.300 nan 0.000 0.573 133 G N 1.538 110.444 108.800 0.176 0.000 2.184 133 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.206 133 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.206 133 G C 0.111 175.026 174.900 0.026 0.000 0.995 133 G CA -0.259 44.884 45.100 0.071 0.000 0.651 133 G HN 0.641 nan 8.290 nan 0.000 0.511 134 T N 2.074 116.641 114.554 0.021 0.000 2.919 134 T HA 0.505 4.851 4.350 -0.006 0.000 0.302 134 T C 0.648 175.333 174.700 -0.025 0.000 1.031 134 T CA 0.620 62.712 62.100 -0.014 0.000 1.127 134 T CB 1.386 70.234 68.868 -0.035 0.000 0.952 134 T HN 0.264 nan 8.240 nan 0.000 0.540 135 S N 1.648 117.327 115.700 -0.034 0.000 2.545 135 S HA 0.460 4.927 4.470 -0.006 0.000 0.275 135 S C -0.080 174.490 174.600 -0.051 0.000 1.299 135 S CA -0.745 57.429 58.200 -0.043 0.000 1.048 135 S CB 0.109 63.286 63.200 -0.039 0.000 0.938 135 S HN 0.781 nan 8.310 nan 0.000 0.496 136 c N 1.971 120.532 118.600 -0.065 0.000 3.080 136 c HA 0.681 5.247 4.570 -0.006 0.000 0.307 136 c C -0.250 173.799 174.090 -0.068 0.000 1.311 136 c CA -1.043 55.240 56.329 -0.076 0.000 1.533 136 c CB 1.565 44.005 42.510 -0.118 0.000 1.970 136 c HN 0.979 nan 8.230 nan 0.000 0.467 137 E N 1.371 121.544 120.200 -0.046 0.000 2.244 137 E HA 0.834 5.180 4.350 -0.006 0.000 0.266 137 E C -1.248 175.346 176.600 -0.010 0.000 0.914 137 E CA -0.552 55.835 56.400 -0.020 0.000 0.794 137 E CB 1.610 31.324 29.700 0.023 0.000 1.210 137 E HN 0.732 nan 8.360 nan 0.000 0.414 138 I N -1.089 119.476 120.570 -0.008 0.000 2.689 138 I HA 0.641 4.808 4.170 -0.006 0.000 0.299 138 I C -0.985 175.116 176.117 -0.026 0.000 1.059 138 I CA -0.795 60.520 61.300 0.025 0.000 1.055 138 I CB 2.500 40.540 38.000 0.067 0.000 1.243 138 I HN 0.450 nan 8.210 nan 0.000 0.425 139 T N 2.513 117.040 114.554 -0.044 0.000 2.900 139 T HA 0.883 5.230 4.350 -0.006 0.000 0.295 139 T C -0.202 174.267 174.700 -0.385 0.000 1.044 139 T CA -0.775 61.163 62.100 -0.270 0.000 0.995 139 T CB 1.926 70.571 68.868 -0.372 0.000 1.072 139 T HN 1.256 nan 8.240 nan 0.000 0.473 140 G N 0.125 108.576 108.800 -0.582 0.000 2.356 140 G HA2 0.464 4.421 3.960 -0.006 0.000 0.294 140 G HA3 0.464 4.421 3.960 -0.006 0.000 0.294 140 G C -1.336 173.262 174.900 -0.504 0.000 1.423 140 G CA -0.746 44.074 45.100 -0.468 0.000 0.806 140 G HN 0.502 nan 8.290 nan 0.000 0.527 141 F N 1.525 121.335 119.950 -0.233 0.000 2.639 141 F HA 0.401 4.925 4.527 -0.006 0.000 0.300 141 F C 1.735 177.267 175.800 -0.448 0.000 1.109 141 F CA 0.016 57.798 58.000 -0.363 0.000 1.335 141 F CB 0.678 39.273 39.000 -0.676 0.000 1.014 141 F HN 0.633 nan 8.300 nan 0.000 0.537 142 G N 0.239 108.924 108.800 -0.191 0.000 2.684 142 G HA2 0.121 4.078 3.960 -0.006 0.000 0.255 142 G HA3 0.121 4.078 3.960 -0.006 0.000 0.255 142 G C 0.098 174.966 174.900 -0.053 0.000 1.219 142 G CA -0.682 44.270 45.100 -0.246 0.000 0.901 142 G HN -0.122 nan 8.290 nan 0.000 0.548 143 K N 0.238 120.694 120.400 0.095 0.000 2.485 143 K HA 0.026 4.342 4.320 -0.006 0.000 0.277 143 K C 1.209 177.858 176.600 0.082 0.000 0.990 143 K CA 0.209 56.612 56.287 0.193 0.000 0.994 143 K CB 1.059 33.683 32.500 0.207 0.000 0.906 143 K HN 0.664 nan 8.250 nan 0.000 0.488 144 E N 1.185 121.428 120.200 0.073 0.000 2.318 144 E HA -0.035 4.311 4.350 -0.006 0.000 0.193 144 E C -0.373 176.243 176.600 0.028 0.000 0.998 144 E CA 0.508 56.923 56.400 0.024 0.000 0.859 144 E CB 0.229 29.945 29.700 0.028 0.000 0.812 144 E HN 0.518 nan 8.360 nan 0.000 0.492 145 N N -1.340 117.390 118.700 0.051 0.000 2.331 145 N HA 0.120 4.857 4.740 -0.006 0.000 0.280 145 N C -0.249 175.301 175.510 0.067 0.000 1.155 145 N CA -0.281 52.799 53.050 0.050 0.000 0.822 145 N CB 1.974 40.489 38.487 0.045 0.000 1.619 145 N HN -0.264 nan 8.380 nan 0.000 0.476 146 S N -0.578 115.160 115.700 0.063 0.000 2.419 146 S HA -0.161 4.306 4.470 -0.006 0.000 0.233 146 S C 1.762 176.410 174.600 0.079 0.000 1.016 146 S CA 1.754 59.997 58.200 0.071 0.000 0.974 146 S CB -0.386 62.849 63.200 0.059 0.000 0.786 146 S HN 0.848 nan 8.310 nan 0.000 0.492 147 T N -0.549 114.049 114.554 0.074 0.000 3.113 147 T HA 0.067 4.414 4.350 -0.006 0.000 0.256 147 T C 0.160 174.930 174.700 0.117 0.000 1.131 147 T CA -0.006 62.146 62.100 0.086 0.000 1.074 147 T CB -0.228 68.683 68.868 0.073 0.000 0.944 147 T HN 0.036 nan 8.240 nan 0.000 0.516 148 D N 1.726 122.182 120.400 0.094 0.000 2.372 148 D HA 0.186 4.823 4.640 -0.006 0.000 0.243 148 D C 0.530 176.888 176.300 0.098 0.000 1.121 148 D CA -0.279 53.756 54.000 0.059 0.000 0.898 148 D CB 0.723 41.534 40.800 0.018 0.000 1.202 148 D HN 0.565 nan 8.370 nan 0.000 0.428 149 Y N -0.429 119.868 120.300 -0.005 0.000 2.445 149 Y HA 0.411 4.957 4.550 -0.006 0.000 0.247 149 Y C -0.060 175.756 175.900 -0.139 0.000 1.129 149 Y CA -0.521 57.548 58.100 -0.051 0.000 1.251 149 Y CB 0.160 38.597 38.460 -0.038 0.000 1.176 149 Y HN 0.077 nan 8.280 nan 0.000 0.522 150 L N 0.601 121.512 121.223 -0.521 0.000 2.319 150 L HA 0.450 4.786 4.340 -0.006 0.000 0.267 150 L C -1.047 175.710 176.870 -0.188 0.000 1.011 150 L CA -1.395 53.181 54.840 -0.439 0.000 0.818 150 L CB 1.341 43.108 42.059 -0.487 0.000 1.316 150 L HN -0.100 nan 8.230 nan 0.000 0.432 151 Y N 0.944 121.213 120.300 -0.052 0.000 2.376 151 Y HA 0.407 4.953 4.550 -0.007 0.000 0.325 151 Y C -1.822 174.080 175.900 0.003 0.000 1.199 151 Y CA -3.077 55.016 58.100 -0.012 0.000 1.206 151 Y CB -0.028 38.419 38.460 -0.020 0.000 1.229 151 Y HN 0.318 nan 8.280 nan 0.000 0.480 152 P HA 0.030 nan 4.420 nan 0.000 0.272 152 P C 0.094 177.524 177.300 0.216 0.000 1.223 152 P CA -0.078 63.155 63.100 0.222 0.000 0.784 152 P CB 1.368 33.244 31.700 0.293 0.000 0.923 153 E N 0.593 120.881 120.200 0.147 0.000 2.299 153 E HA -0.097 4.250 4.350 -0.006 0.000 0.193 153 E C 0.578 177.301 176.600 0.204 0.000 0.998 153 E CA 1.000 57.459 56.400 0.099 0.000 0.851 153 E CB 0.024 29.735 29.700 0.018 0.000 0.795 153 E HN 0.383 nan 8.360 nan 0.000 0.492 154 Q N 0.066 120.008 119.800 0.238 0.000 2.274 154 Q HA 0.379 4.716 4.340 -0.006 0.000 0.260 154 Q C -1.174 174.982 176.000 0.260 0.000 0.974 154 Q CA -0.885 55.071 55.803 0.253 0.000 0.876 154 Q CB 1.187 29.957 28.738 0.053 0.000 1.297 154 Q HN 0.211 nan 8.270 nan 0.000 0.446 155 L N 2.909 124.113 121.223 -0.032 0.000 2.514 155 L HA 0.211 4.547 4.340 -0.006 0.000 0.280 155 L C -0.868 175.820 176.870 -0.304 0.000 1.223 155 L CA 1.145 55.605 54.840 -0.634 0.000 0.864 155 L CB 0.239 41.854 42.059 -0.740 0.000 1.118 155 L HN 0.678 nan 8.230 nan 0.000 0.494 156 K N 5.065 125.212 120.400 -0.422 0.000 2.400 156 K HA 0.786 5.103 4.320 -0.006 0.000 0.246 156 K C -1.069 175.333 176.600 -0.330 0.000 0.995 156 K CA -0.860 55.228 56.287 -0.330 0.000 0.840 156 K CB 2.179 34.463 32.500 -0.360 0.000 1.293 156 K HN 0.702 nan 8.250 nan 0.000 0.445 157 M N -1.692 117.757 119.600 -0.253 0.000 2.569 157 M HA 0.576 5.053 4.480 -0.006 0.000 0.279 157 M C -0.821 175.392 176.300 -0.146 0.000 1.253 157 M CA -0.563 54.623 55.300 -0.189 0.000 0.867 157 M CB 2.399 34.904 32.600 -0.159 0.000 1.727 157 M HN 0.470 nan 8.290 nan 0.000 0.467 158 T N 0.256 114.748 114.554 -0.103 0.000 2.762 158 T HA 0.784 5.130 4.350 -0.006 0.000 0.301 158 T C -1.929 172.736 174.700 -0.059 0.000 1.299 158 T CA -0.569 61.482 62.100 -0.082 0.000 1.005 158 T CB 1.963 70.782 68.868 -0.081 0.000 1.377 158 T HN 0.707 nan 8.240 nan 0.000 0.504 159 V N 2.946 122.826 119.914 -0.057 0.000 2.495 159 V HA 0.774 4.890 4.120 -0.006 0.000 0.298 159 V C -0.035 176.021 176.094 -0.063 0.000 1.031 159 V CA -0.525 61.742 62.300 -0.054 0.000 0.871 159 V CB 1.268 33.062 31.823 -0.048 0.000 0.988 159 V HN 0.838 nan 8.190 nan 0.000 0.432 160 V N 2.215 122.087 119.914 -0.069 0.000 3.102 160 V HA 0.726 4.842 4.120 -0.006 0.000 0.312 160 V C -0.718 175.326 176.094 -0.083 0.000 1.135 160 V CA -1.172 61.081 62.300 -0.079 0.000 1.022 160 V CB 2.215 34.002 31.823 -0.060 0.000 1.056 160 V HN 0.748 nan 8.190 nan 0.000 0.436 161 K N 1.498 121.846 120.400 -0.087 0.000 2.207 161 K HA 0.643 4.960 4.320 -0.006 0.000 0.255 161 K C -1.335 175.247 176.600 -0.031 0.000 0.941 161 K CA -0.885 55.365 56.287 -0.061 0.000 0.825 161 K CB 1.942 34.402 32.500 -0.066 0.000 1.119 161 K HN 0.490 nan 8.250 nan 0.000 0.430 162 L N 3.271 124.503 121.223 0.014 0.000 2.453 162 L HA 0.215 4.552 4.340 -0.006 0.000 0.272 162 L C -0.137 176.809 176.870 0.127 0.000 1.182 162 L CA 0.617 55.516 54.840 0.098 0.000 0.858 162 L CB 0.183 42.349 42.059 0.178 0.000 1.120 162 L HN 0.473 nan 8.230 nan 0.000 0.474 163 I N 2.122 122.735 120.570 0.071 0.000 2.474 163 I HA 0.292 4.459 4.170 -0.006 0.000 0.294 163 I C 0.374 176.237 176.117 -0.424 0.000 1.005 163 I CA -0.651 60.602 61.300 -0.078 0.000 1.113 163 I CB 1.933 39.924 38.000 -0.015 0.000 1.289 163 I HN 0.719 nan 8.210 nan 0.000 0.436 164 S N 4.194 119.438 115.700 -0.759 0.000 2.580 164 S HA -0.028 4.439 4.470 -0.006 0.000 0.266 164 S C 1.186 175.372 174.600 -0.691 0.000 1.354 164 S CA -0.044 57.280 58.200 -1.460 0.000 1.008 164 S CB 0.528 63.234 63.200 -0.824 0.000 0.898 164 S HN 0.808 nan 8.310 nan 0.000 0.555 165 H N 1.527 120.222 119.070 -0.625 0.000 2.423 165 H HA -0.066 4.487 4.556 -0.006 0.000 0.297 165 H C 2.358 177.583 175.328 -0.171 0.000 1.075 165 H CA 1.547 57.457 56.048 -0.231 0.000 1.342 165 H CB -0.042 29.675 29.762 -0.075 0.000 1.395 165 H HN 0.786 nan 8.280 nan 0.000 0.530 166 R N 0.913 121.253 120.500 -0.268 0.000 2.073 166 R HA -0.152 4.185 4.340 -0.006 0.000 0.234 166 R C 2.367 178.488 176.300 -0.297 0.000 1.134 166 R CA 1.897 57.837 56.100 -0.266 0.000 0.952 166 R CB -0.188 30.020 30.300 -0.153 0.000 0.850 166 R HN 0.468 nan 8.270 nan 0.000 0.433 167 E N -0.353 119.651 120.200 -0.328 0.000 2.072 167 E HA -0.197 4.150 4.350 -0.006 0.000 0.191 167 E C 1.810 178.043 176.600 -0.613 0.000 0.985 167 E CA 1.212 57.342 56.400 -0.450 0.000 0.801 167 E CB -0.153 29.303 29.700 -0.407 0.000 0.750 167 E HN 0.420 nan 8.360 nan 0.000 0.452 168 c N 0.929 119.314 118.600 -0.357 0.000 2.456 168 c HA 0.010 4.577 4.570 -0.006 0.000 0.279 168 c C 1.721 175.800 174.090 -0.018 0.000 1.427 168 c CA 0.310 56.571 56.329 -0.112 0.000 1.778 168 c CB -0.891 41.659 42.510 0.066 0.000 1.842 168 c HN 0.402 nan 8.230 nan 0.000 0.531 169 Q N -0.172 119.521 119.800 -0.179 0.000 3.150 169 Q HA 0.112 4.449 4.340 -0.006 0.000 0.297 169 Q C 0.872 176.824 176.000 -0.079 0.000 1.382 169 Q CA -0.148 55.572 55.803 -0.138 0.000 1.059 169 Q CB -0.535 27.970 28.738 -0.387 0.000 1.559 169 Q HN 0.654 nan 8.270 nan 0.000 0.548 170 H N 0.037 119.151 119.070 0.073 0.000 3.318 170 H HA -0.349 4.204 4.556 -0.006 0.000 0.298 170 H C -0.019 175.259 175.328 -0.083 0.000 0.921 170 H CA 1.952 58.004 56.048 0.006 0.000 1.157 170 H CB -0.171 29.588 29.762 -0.004 0.000 1.344 170 H HN 0.569 nan 8.280 nan 0.000 0.374 171 Y N -1.320 118.921 120.300 -0.098 0.000 2.762 171 Y HA 0.004 4.551 4.550 -0.006 0.000 0.218 171 Y C 1.728 177.396 175.900 -0.386 0.000 0.960 171 Y CA 0.723 58.645 58.100 -0.296 0.000 1.070 171 Y CB -0.424 37.925 38.460 -0.185 0.000 1.045 171 Y HN -0.065 nan 8.280 nan 0.000 0.466 172 Y N -0.477 119.974 120.300 0.252 0.000 2.471 172 Y HA 0.389 4.936 4.550 -0.006 0.000 0.249 172 Y C 1.227 177.215 175.900 0.148 0.000 1.116 172 Y CA -0.191 58.029 58.100 0.201 0.000 1.240 172 Y CB 0.350 38.975 38.460 0.274 0.000 1.251 172 Y HN 0.482 nan 8.280 nan 0.000 0.527 173 G N 0.561 109.494 108.800 0.223 0.000 2.566 173 G HA2 -0.342 3.615 3.960 -0.006 0.000 0.280 173 G HA3 -0.342 3.615 3.960 -0.006 0.000 0.280 173 G C 1.179 176.161 174.900 0.137 0.000 1.225 173 G CA 0.472 45.650 45.100 0.130 0.000 0.966 173 G HN 0.199 nan 8.290 nan 0.000 0.560 174 S N 0.990 116.757 115.700 0.111 0.000 2.607 174 S HA 0.095 4.562 4.470 -0.006 0.000 0.224 174 S C 1.815 176.509 174.600 0.156 0.000 0.969 174 S CA 1.430 59.702 58.200 0.119 0.000 0.927 174 S CB -0.062 63.186 63.200 0.081 0.000 0.772 174 S HN 0.564 nan 8.310 nan 0.000 0.533 175 E N 1.190 121.499 120.200 0.182 0.000 2.106 175 E HA -0.074 4.273 4.350 -0.006 0.000 0.192 175 E C 0.791 177.537 176.600 0.244 0.000 0.984 175 E CA 0.726 57.224 56.400 0.165 0.000 0.806 175 E CB -0.136 29.648 29.700 0.139 0.000 0.750 175 E HN 0.478 nan 8.360 nan 0.000 0.458 176 V N 0.746 120.860 119.914 0.333 0.000 2.546 176 V HA 0.286 4.402 4.120 -0.006 0.000 0.284 176 V C 0.238 176.535 176.094 0.339 0.000 1.050 176 V CA -0.615 61.901 62.300 0.361 0.000 0.981 176 V CB 1.147 33.175 31.823 0.343 0.000 0.990 176 V HN 0.082 nan 8.190 nan 0.000 0.474 177 T N 0.478 115.182 114.554 0.251 0.000 2.919 177 T HA 0.425 4.771 4.350 -0.006 0.000 0.282 177 T C 1.191 175.854 174.700 -0.061 0.000 1.020 177 T CA 0.140 62.324 62.100 0.139 0.000 0.994 177 T CB 1.228 70.181 68.868 0.143 0.000 1.180 177 T HN 1.043 nan 8.240 nan 0.000 0.566 178 T N -2.062 112.385 114.554 -0.178 0.000 3.072 178 T HA 0.082 4.429 4.350 -0.006 0.000 0.266 178 T C 1.212 175.792 174.700 -0.201 0.000 1.127 178 T CA 0.424 62.376 62.100 -0.247 0.000 1.107 178 T CB -0.436 68.344 68.868 -0.148 0.000 0.910 178 T HN 0.649 nan 8.240 nan 0.000 0.513 179 K N 0.365 120.713 120.400 -0.087 0.000 2.458 179 K HA 0.340 4.657 4.320 -0.006 0.000 0.194 179 K C 0.191 176.807 176.600 0.027 0.000 1.024 179 K CA 0.145 56.380 56.287 -0.086 0.000 1.108 179 K CB -0.007 32.528 32.500 0.058 0.000 0.846 179 K HN 0.459 nan 8.250 nan 0.000 0.518 180 M N 0.778 120.388 119.600 0.017 0.000 2.644 180 M HA 0.426 4.902 4.480 -0.006 0.000 0.304 180 M C -0.994 175.348 176.300 0.069 0.000 1.215 180 M CA -0.803 54.545 55.300 0.081 0.000 0.871 180 M CB 2.272 34.951 32.600 0.132 0.000 1.740 180 M HN -0.139 nan 8.290 nan 0.000 0.464 181 L N 0.993 122.282 121.223 0.109 0.000 2.381 181 L HA 0.546 4.883 4.340 -0.006 0.000 0.274 181 L C -0.976 175.999 176.870 0.175 0.000 0.988 181 L CA -0.766 54.164 54.840 0.150 0.000 0.824 181 L CB 1.992 44.138 42.059 0.146 0.000 1.263 181 L HN 0.813 nan 8.230 nan 0.000 0.410 182 c N 2.267 120.953 118.600 0.144 0.000 2.396 182 c HA 0.932 5.499 4.570 -0.006 0.000 0.359 182 c C 0.466 174.657 174.090 0.169 0.000 1.307 182 c CA -0.437 55.987 56.329 0.159 0.000 2.392 182 c CB 0.980 43.582 42.510 0.153 0.000 2.245 182 c HN 0.937 nan 8.230 nan 0.000 0.615 183 A N -0.099 122.831 122.820 0.183 0.000 2.472 183 A HA 0.684 5.000 4.320 -0.006 0.000 0.312 183 A C -0.619 177.030 177.584 0.108 0.000 1.023 183 A CA 0.438 52.531 52.037 0.094 0.000 0.938 183 A CB -0.275 18.703 19.000 -0.038 0.000 1.176 183 A HN 2.044 nan 8.150 nan 0.000 0.366 184 A N 1.196 124.011 122.820 -0.008 0.000 5.139 184 A HA 0.711 5.027 4.320 -0.006 0.000 0.164 184 A C 0.700 178.136 177.584 -0.246 0.000 0.803 184 A CA 0.596 52.584 52.037 -0.082 0.000 1.038 184 A CB -0.610 18.347 19.000 -0.073 0.000 2.123 184 A HN 1.367 nan 8.150 nan 0.000 0.998 185 Q N -1.523 118.037 119.800 -0.400 0.000 2.045 185 Q HA -0.345 3.992 4.340 -0.006 0.000 0.199 185 Q C -0.602 175.381 176.000 -0.027 0.000 0.862 185 Q CA 2.059 57.764 55.803 -0.163 0.000 1.297 185 Q CB -1.094 27.606 28.738 -0.063 0.000 2.032 185 Q HN 0.692 nan 8.270 nan 0.000 0.582 186 W N -2.333 118.958 121.300 -0.016 0.000 4.435 186 W HA -0.292 4.365 4.660 -0.006 0.000 0.351 186 W C 0.951 177.458 176.519 -0.021 0.000 1.319 186 W CA 0.634 57.965 57.345 -0.024 0.000 0.791 186 W CB -1.400 28.035 29.460 -0.041 0.000 2.419 186 W HN 0.093 nan 8.180 nan 0.000 1.406 187 K N -1.086 119.362 120.400 0.080 0.000 2.308 187 K HA 0.179 4.496 4.320 -0.006 0.000 0.197 187 K C 0.991 177.608 176.600 0.028 0.000 1.049 187 K CA 0.959 57.278 56.287 0.053 0.000 0.991 187 K CB 0.753 33.262 32.500 0.015 0.000 0.836 187 K HN 0.102 nan 8.250 nan 0.000 0.500 188 T N 0.424 114.983 114.554 0.009 0.000 2.893 188 T HA 0.462 4.808 4.350 -0.006 0.000 0.291 188 T C -1.912 172.799 174.700 0.019 0.000 1.028 188 T CA -0.513 61.585 62.100 -0.004 0.000 0.995 188 T CB 1.643 70.488 68.868 -0.038 0.000 1.051 188 T HN 0.073 nan 8.240 nan 0.000 0.470 189 D N 0.322 120.737 120.400 0.025 0.000 2.807 189 D HA 0.342 4.979 4.640 -0.006 0.000 0.279 189 D C -0.708 175.618 176.300 0.044 0.000 1.247 189 D CA -0.237 53.797 54.000 0.058 0.000 0.749 189 D CB 1.145 42.000 40.800 0.093 0.000 1.264 189 D HN 0.605 nan 8.370 nan 0.000 0.421 190 S N -0.343 115.397 115.700 0.067 0.000 2.645 190 S HA 0.755 5.222 4.470 -0.006 0.000 0.266 190 S C 0.124 174.740 174.600 0.026 0.000 1.258 190 S CA -0.454 57.770 58.200 0.042 0.000 0.990 190 S CB 1.421 64.658 63.200 0.063 0.000 0.967 190 S HN 0.753 nan 8.310 nan 0.000 0.556 191 c N -0.371 118.241 118.600 0.020 0.000 3.292 191 c HA 0.491 5.057 4.570 -0.006 0.000 0.369 191 c C -0.855 173.264 174.090 0.048 0.000 1.664 191 c CA -0.568 55.785 56.329 0.039 0.000 1.204 191 c CB 0.949 43.491 42.510 0.052 0.000 1.978 191 c HN 1.074 nan 8.230 nan 0.000 0.435 192 Q N 0.397 120.251 119.800 0.090 0.000 2.283 192 Q HA 0.382 4.719 4.340 -0.006 0.000 0.301 192 Q C 1.029 177.089 176.000 0.101 0.000 1.063 192 Q CA 1.791 57.673 55.803 0.132 0.000 0.952 192 Q CB 0.178 29.034 28.738 0.197 0.000 1.166 192 Q HN 1.623 nan 8.270 nan 0.000 0.381 193 G N 3.871 112.702 108.800 0.051 0.000 2.232 193 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.226 193 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.226 193 G C 0.411 175.299 174.900 -0.021 0.000 0.996 193 G CA 0.212 45.219 45.100 -0.154 0.000 0.626 193 G HN 0.739 nan 8.290 nan 0.000 0.509 194 D N 1.093 121.499 120.400 0.010 0.000 2.333 194 D HA 0.185 4.821 4.640 -0.006 0.000 0.208 194 D C 1.382 177.733 176.300 0.085 0.000 0.984 194 D CA 0.728 54.766 54.000 0.062 0.000 0.873 194 D CB 0.084 40.902 40.800 0.029 0.000 0.935 194 D HN 0.364 nan 8.370 nan 0.000 0.521 195 S N -0.485 115.243 115.700 0.047 0.000 2.573 195 S HA 0.247 4.714 4.470 -0.006 0.000 0.297 195 S C 1.574 176.146 174.600 -0.046 0.000 1.280 195 S CA 0.889 59.096 58.200 0.011 0.000 1.061 195 S CB 0.844 64.072 63.200 0.047 0.000 0.812 195 S HN 0.483 nan 8.310 nan 0.000 0.500 196 G N 2.109 110.882 108.800 -0.045 0.000 2.253 196 G HA2 -0.202 3.755 3.960 -0.006 0.000 0.251 196 G HA3 -0.202 3.755 3.960 -0.006 0.000 0.251 196 G C 0.462 175.412 174.900 0.083 0.000 0.998 196 G CA 0.034 45.111 45.100 -0.039 0.000 0.621 196 G HN 1.148 nan 8.290 nan 0.000 0.524 197 G N 0.916 109.819 108.800 0.171 0.000 2.667 197 G HA2 0.554 4.511 3.960 -0.006 0.000 0.250 197 G HA3 0.554 4.511 3.960 -0.006 0.000 0.250 197 G C -1.901 173.165 174.900 0.278 0.000 1.212 197 G CA -0.079 45.212 45.100 0.318 0.000 0.874 197 G HN 0.403 nan 8.290 nan 0.000 0.561 198 P HA 0.303 nan 4.420 nan 0.000 0.286 198 P C -1.080 176.323 177.300 0.170 0.000 1.261 198 P CA -0.633 62.612 63.100 0.242 0.000 0.821 198 P CB 2.042 33.927 31.700 0.309 0.000 1.013 199 L N 4.238 125.500 121.223 0.066 0.000 2.301 199 L HA 0.357 4.694 4.340 -0.006 0.000 0.278 199 L C -1.109 175.708 176.870 -0.088 0.000 1.022 199 L CA -0.605 54.178 54.840 -0.094 0.000 0.854 199 L CB 0.897 42.750 42.059 -0.343 0.000 1.226 199 L HN 0.026 nan 8.230 nan 0.000 0.429 200 V N 4.362 124.240 119.914 -0.061 0.000 2.427 200 V HA 0.500 4.617 4.120 -0.006 0.000 0.286 200 V C -0.258 175.780 176.094 -0.093 0.000 1.034 200 V CA -0.377 61.862 62.300 -0.102 0.000 0.893 200 V CB 1.299 33.064 31.823 -0.097 0.000 0.982 200 V HN 0.877 nan 8.190 nan 0.000 0.452 201 c N 2.928 121.462 118.600 -0.110 0.000 2.498 201 c HA 0.533 5.100 4.570 -0.006 0.000 0.316 201 c C 0.669 174.709 174.090 -0.083 0.000 1.209 201 c CA -0.770 55.507 56.329 -0.087 0.000 1.518 201 c CB 1.517 43.976 42.510 -0.086 0.000 2.147 201 c HN 0.835 nan 8.230 nan 0.000 0.483 202 S N 2.638 118.302 115.700 -0.060 0.000 2.430 202 S HA 0.405 4.871 4.470 -0.006 0.000 0.282 202 S C -0.570 173.998 174.600 -0.052 0.000 1.186 202 S CA -0.187 57.982 58.200 -0.051 0.000 1.060 202 S CB -0.287 62.895 63.200 -0.030 0.000 0.966 202 S HN 0.657 nan 8.310 nan 0.000 0.501 203 L N 5.724 126.913 121.223 -0.057 0.000 2.324 203 L HA 0.393 4.730 4.340 -0.006 0.000 0.274 203 L C -0.674 176.171 176.870 -0.041 0.000 1.012 203 L CA -0.457 54.352 54.840 -0.052 0.000 0.859 203 L CB 0.590 42.615 42.059 -0.058 0.000 1.224 203 L HN 0.867 nan 8.230 nan 0.000 0.429 204 Q N 2.768 122.548 119.800 -0.033 0.000 2.588 204 Q HA -0.202 4.135 4.340 -0.006 0.000 0.234 204 Q C 1.240 177.227 176.000 -0.023 0.000 1.382 204 Q CA 0.778 56.566 55.803 -0.025 0.000 0.700 204 Q CB -0.842 27.882 28.738 -0.024 0.000 0.808 204 Q HN 1.064 nan 8.270 nan 0.000 0.310 205 G N 2.186 110.975 108.800 -0.018 0.000 2.408 205 G HA2 -0.440 3.517 3.960 -0.006 0.000 0.275 205 G HA3 -0.440 3.517 3.960 -0.006 0.000 0.275 205 G C 0.410 175.301 174.900 -0.014 0.000 1.069 205 G CA 1.439 46.531 45.100 -0.012 0.000 0.678 205 G HN 0.586 nan 8.290 nan 0.000 0.590 206 R N -0.105 120.380 120.500 -0.026 0.000 2.346 206 R HA 0.499 4.836 4.340 -0.006 0.000 0.311 206 R C 0.392 176.651 176.300 -0.068 0.000 0.983 206 R CA -1.036 55.041 56.100 -0.038 0.000 0.880 206 R CB 0.264 30.541 30.300 -0.038 0.000 1.100 206 R HN 0.032 nan 8.270 nan 0.000 0.453 207 M N 3.398 122.943 119.600 -0.092 0.000 2.227 207 M HA 0.125 4.601 4.480 -0.006 0.000 0.349 207 M C -0.463 175.699 176.300 -0.230 0.000 1.443 207 M CA 0.602 55.796 55.300 -0.177 0.000 1.110 207 M CB 0.741 33.185 32.600 -0.260 0.000 1.773 207 M HN 0.572 nan 8.290 nan 0.000 0.463 208 T N 3.834 118.262 114.554 -0.210 0.000 2.863 208 T HA 0.443 4.790 4.350 -0.006 0.000 0.285 208 T C -0.148 174.428 174.700 -0.206 0.000 1.009 208 T CA -0.749 61.240 62.100 -0.186 0.000 0.989 208 T CB 2.162 70.962 68.868 -0.114 0.000 1.004 208 T HN 0.565 nan 8.240 nan 0.000 0.455 209 L N 3.639 124.749 121.223 -0.188 0.000 2.401 209 L HA 0.225 4.562 4.340 -0.006 0.000 0.283 209 L C 0.811 177.639 176.870 -0.071 0.000 1.151 209 L CA 0.243 54.996 54.840 -0.146 0.000 0.942 209 L CB -0.000 41.987 42.059 -0.120 0.000 1.283 209 L HN 0.804 nan 8.230 nan 0.000 0.442 210 T N 2.573 117.084 114.554 -0.071 0.000 2.937 210 T HA 0.147 4.494 4.350 -0.006 0.000 0.260 210 T C 0.751 175.449 174.700 -0.003 0.000 1.051 210 T CA 0.744 62.819 62.100 -0.041 0.000 1.141 210 T CB 0.344 69.170 68.868 -0.069 0.000 0.879 210 T HN 0.711 nan 8.240 nan 0.000 0.459 211 G N -0.066 108.731 108.800 -0.006 0.000 2.695 211 G HA2 0.682 4.639 3.960 -0.006 0.000 0.290 211 G HA3 0.682 4.639 3.960 -0.006 0.000 0.290 211 G C -1.816 173.170 174.900 0.143 0.000 1.410 211 G CA -0.825 44.320 45.100 0.075 0.000 0.844 211 G HN 0.253 nan 8.290 nan 0.000 0.478 212 I N 0.705 121.403 120.570 0.213 0.000 2.465 212 I HA 0.260 4.427 4.170 -0.006 0.000 0.291 212 I C 0.015 176.265 176.117 0.221 0.000 1.014 212 I CA -1.081 60.331 61.300 0.186 0.000 1.093 212 I CB 2.295 40.337 38.000 0.069 0.000 1.267 212 I HN 0.129 nan 8.210 nan 0.000 0.431 213 V N 5.134 125.169 119.914 0.202 0.000 2.475 213 V HA -0.053 4.064 4.120 -0.006 0.000 0.292 213 V C 0.898 176.932 176.094 -0.100 0.000 1.003 213 V CA 0.798 63.058 62.300 -0.068 0.000 1.120 213 V CB 0.672 32.511 31.823 0.025 0.000 0.937 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 5.092 120.650 115.700 -0.235 0.000 3.066 214 S HA 0.329 4.796 4.470 -0.006 0.000 0.235 214 S C 0.035 174.603 174.600 -0.054 0.000 0.995 214 S CA 0.008 58.187 58.200 -0.034 0.000 0.835 214 S CB 0.517 63.761 63.200 0.073 0.000 0.814 214 S HN 0.880 nan 8.310 nan 0.000 0.594 215 W N -0.154 120.939 121.300 -0.345 0.000 2.923 215 W HA 0.638 5.295 4.660 -0.006 0.000 0.373 215 W C -0.644 175.730 176.519 -0.242 0.000 1.205 215 W CA -0.561 56.589 57.345 -0.325 0.000 1.180 215 W CB 0.387 29.665 29.460 -0.304 0.000 1.477 215 W HN 0.594 nan 8.180 nan 0.000 0.581 216 G N 1.262 110.164 108.800 0.170 0.000 2.429 216 G HA2 0.391 4.348 3.960 -0.006 0.000 0.300 216 G HA3 0.391 4.348 3.960 -0.006 0.000 0.300 216 G C -1.953 173.097 174.900 0.250 0.000 1.598 216 G CA -1.088 44.063 45.100 0.085 0.000 0.863 216 G HN 0.692 nan 8.290 nan 0.000 0.614 220 c N -0.100 118.537 118.600 0.063 0.000 2.516 220 c HA 0.733 5.300 4.570 -0.006 0.000 0.338 220 c C 0.972 175.104 174.090 0.071 0.000 1.132 220 c CA 0.621 56.990 56.329 0.067 0.000 1.310 220 c CB 0.221 42.767 42.510 0.061 0.000 1.898 220 c HN 2.502 nan 8.230 nan 0.000 0.452 221 A N 3.031 125.911 122.820 0.101 0.000 2.832 221 A HA -0.175 4.141 4.320 -0.006 0.000 0.280 221 A C 0.490 178.149 177.584 0.124 0.000 1.464 221 A CA 1.357 53.478 52.037 0.141 0.000 0.804 221 A CB -1.958 17.104 19.000 0.103 0.000 1.020 221 A HN 0.840 nan 8.150 nan 0.000 0.563 222 L N -1.161 120.093 121.223 0.053 0.000 2.564 222 L HA 0.155 4.491 4.340 -0.006 0.000 0.158 222 L C 1.583 178.258 176.870 -0.325 0.000 1.506 222 L CA 0.240 55.027 54.840 -0.088 0.000 3.117 222 L CB -0.509 41.489 42.059 -0.103 0.000 2.996 222 L HN 0.451 nan 8.230 nan 0.000 0.992 223 D N 0.760 119.726 120.400 -2.389 0.000 3.044 223 D HA -0.192 4.445 4.640 -0.006 0.000 0.205 223 D C -0.110 175.408 176.300 -1.304 0.000 1.166 223 D CA 1.248 54.158 54.000 -1.816 0.000 0.701 223 D CB -0.644 39.404 40.800 -1.253 0.000 1.028 223 D HN 0.211 nan 8.370 nan 0.000 0.396 224 K N 0.027 119.904 120.400 -0.871 0.000 2.679 224 K HA 0.323 4.640 4.320 -0.006 0.000 0.188 224 K C -2.570 174.043 176.600 0.022 0.000 1.055 224 K CA -1.598 54.410 56.287 -0.466 0.000 1.006 224 K CB 1.751 34.095 32.500 -0.260 0.000 1.317 224 K HN 0.014 nan 8.250 nan 0.000 0.584 225 P HA 0.055 nan 4.420 nan 0.000 0.272 225 P C 0.461 177.912 177.300 0.251 0.000 1.230 225 P CA -0.207 63.115 63.100 0.369 0.000 0.788 225 P CB 0.700 32.635 31.700 0.391 0.000 0.949 226 G N 0.317 109.216 108.800 0.165 0.000 2.442 226 G HA2 0.419 4.375 3.960 -0.006 0.000 0.249 226 G HA3 0.419 4.375 3.960 -0.006 0.000 0.249 226 G C -0.778 173.997 174.900 -0.209 0.000 1.263 226 G CA -0.243 44.821 45.100 -0.061 0.000 0.846 226 G HN 0.332 nan 8.290 nan 0.000 0.555 227 V N 2.292 121.776 119.914 -0.717 0.000 2.459 227 V HA 0.463 4.579 4.120 -0.006 0.000 0.295 227 V C -0.944 174.682 176.094 -0.781 0.000 1.029 227 V CA -0.691 61.134 62.300 -0.792 0.000 0.874 227 V CB 0.954 31.734 31.823 -1.738 0.000 0.985 227 V HN 0.626 nan 8.190 nan 0.000 0.438 228 Y N 0.699 120.872 120.300 -0.211 0.000 2.485 228 Y HA 0.500 5.046 4.550 -0.006 0.000 0.345 228 Y C 0.786 176.673 175.900 -0.022 0.000 0.998 228 Y CA -1.015 57.033 58.100 -0.086 0.000 1.059 228 Y CB 1.684 40.121 38.460 -0.039 0.000 1.234 228 Y HN 0.516 nan 8.280 nan 0.000 0.461 229 T N 2.832 117.469 114.554 0.138 0.000 2.834 229 T HA 0.119 4.466 4.350 -0.006 0.000 0.298 229 T C 0.318 175.115 174.700 0.161 0.000 0.966 229 T CA -0.413 61.755 62.100 0.113 0.000 1.141 229 T CB -0.039 68.809 68.868 -0.033 0.000 0.905 229 T HN 0.402 nan 8.240 nan 0.000 0.535 230 R N 3.983 124.606 120.500 0.205 0.000 2.441 230 R HA 0.160 4.496 4.340 -0.006 0.000 0.300 230 R C 1.154 177.629 176.300 0.292 0.000 1.284 230 R CA -0.260 55.929 56.100 0.148 0.000 1.069 230 R CB -0.362 29.891 30.300 -0.078 0.000 1.087 230 R HN 0.535 nan 8.270 nan 0.000 0.519 231 V N 2.413 122.457 119.914 0.217 0.000 2.324 231 V HA -0.336 3.781 4.120 -0.006 0.000 0.250 231 V C 2.230 178.458 176.094 0.223 0.000 1.060 231 V CA 2.370 64.806 62.300 0.225 0.000 1.042 231 V CB -0.483 31.405 31.823 0.109 0.000 0.650 231 V HN 0.890 nan 8.190 nan 0.000 0.450 232 S N -0.542 115.252 115.700 0.157 0.000 2.469 232 S HA -0.241 4.226 4.470 -0.006 0.000 0.238 232 S C 1.653 176.223 174.600 -0.049 0.000 0.998 232 S CA 1.576 59.814 58.200 0.063 0.000 0.957 232 S CB -0.591 62.653 63.200 0.073 0.000 0.764 232 S HN 0.731 nan 8.310 nan 0.000 0.514 233 H N -0.503 118.477 119.070 -0.150 0.000 2.539 233 H HA 0.387 4.940 4.556 -0.006 0.000 0.267 233 H C 0.094 175.135 175.328 -0.478 0.000 0.982 233 H CA -0.146 55.679 56.048 -0.372 0.000 1.146 233 H CB -0.131 29.449 29.762 -0.304 0.000 1.382 233 H HN 0.551 nan 8.280 nan 0.000 0.577 234 F N -0.738 119.251 119.950 0.064 0.000 2.698 234 F HA 0.204 4.728 4.527 -0.005 0.000 0.304 234 F C 1.319 177.213 175.800 0.157 0.000 1.108 234 F CA -0.062 58.011 58.000 0.121 0.000 1.263 234 F CB 0.242 39.298 39.000 0.094 0.000 1.013 234 F HN 0.025 nan 8.300 nan 0.000 0.532 235 L N 0.716 122.026 121.223 0.145 0.000 2.042 235 L HA -0.145 4.191 4.340 -0.006 0.000 0.210 235 L C -0.407 176.523 176.870 0.099 0.000 1.076 235 L CA 1.574 56.466 54.840 0.088 0.000 0.749 235 L CB -1.520 40.522 42.059 -0.028 0.000 0.893 235 L HN 0.085 nan 8.230 nan 0.000 0.432 236 P HA -0.205 nan 4.420 nan 0.000 0.216 236 P C 1.185 178.586 177.300 0.168 0.000 1.153 236 P CA 1.223 64.378 63.100 0.091 0.000 0.848 236 P CB -0.079 31.669 31.700 0.080 0.000 0.787 237 W N 0.242 121.606 121.300 0.107 0.000 2.381 237 W HA -0.114 4.543 4.660 -0.006 0.000 0.301 237 W C 1.921 178.526 176.519 0.144 0.000 1.205 237 W CA 1.266 58.717 57.345 0.177 0.000 1.285 237 W CB -0.673 28.953 29.460 0.278 0.000 1.133 237 W HN -0.212 nan 8.180 nan 0.000 0.521 238 I N 0.474 121.231 120.570 0.312 0.000 2.142 238 I HA -0.323 3.844 4.170 -0.006 0.000 0.240 238 I C 2.617 178.619 176.117 -0.192 0.000 1.078 238 I CA 1.611 62.926 61.300 0.024 0.000 1.343 238 I CB -0.699 37.376 38.000 0.124 0.000 1.046 238 I HN -0.080 nan 8.210 nan 0.000 0.405 239 R N 0.684 121.121 120.500 -0.105 0.000 2.091 239 R HA -0.164 4.172 4.340 -0.006 0.000 0.238 239 R C 2.580 178.756 176.300 -0.207 0.000 1.136 239 R CA 1.940 57.951 56.100 -0.149 0.000 0.959 239 R CB -0.433 29.817 30.300 -0.082 0.000 0.856 239 R HN 0.499 nan 8.270 nan 0.000 0.437 240 S N -0.119 115.454 115.700 -0.211 0.000 2.402 240 S HA -0.128 4.338 4.470 -0.006 0.000 0.229 240 S C 1.639 175.962 174.600 -0.461 0.000 1.021 240 S CA 0.844 58.867 58.200 -0.296 0.000 0.974 240 S CB -0.327 62.703 63.200 -0.284 0.000 0.800 240 S HN 0.421 nan 8.310 nan 0.000 0.484 241 H N 1.318 120.059 119.070 -0.548 0.000 2.551 241 H HA 0.135 4.688 4.556 -0.006 0.000 0.266 241 H C 1.903 176.828 175.328 -0.672 0.000 0.964 241 H CA 1.475 57.154 56.048 -0.614 0.000 1.180 241 H CB 0.145 29.357 29.762 -0.917 0.000 1.408 241 H HN 0.750 nan 8.280 nan 0.000 0.563 242 T N -2.347 111.830 114.554 -0.628 0.000 3.044 242 T HA 0.103 4.450 4.350 -0.006 0.000 0.250 242 T C 1.707 176.216 174.700 -0.317 0.000 1.081 242 T CA -0.187 61.387 62.100 -0.876 0.000 1.040 242 T CB 0.616 68.880 68.868 -1.007 0.000 0.962 242 T HN 0.114 nan 8.240 nan 0.000 0.506 243 K N 1.093 121.367 120.400 -0.209 0.000 1.969 243 K HA 0.166 4.483 4.320 -0.006 0.000 0.220 243 K C 1.065 177.663 176.600 -0.003 0.000 1.040 243 K CA 1.101 57.335 56.287 -0.088 0.000 0.981 243 K CB 0.050 32.487 32.500 -0.105 0.000 0.746 243 K HN 0.453 nan 8.250 nan 0.000 0.444 244 E N 0.000 120.188 120.200 -0.019 0.000 2.725 244 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 244 E CA 0.000 56.411 56.400 0.019 0.000 0.976 244 E CB 0.000 29.704 29.700 0.007 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440