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 1zg7_1_B DATA FIRST_RESID 5 DATA SEQUENCE TGHSYEKYNN WETIEAWTKQ VTSENPDLIS RTAIGTTFLG NNIYLLKVGK DATA SEQUENCE PGPNKPAIFM DcGFHAREWI SHAFcQWFVR EAVLTYGYES HMTEFLNKLD DATA SEQUENCE FYVLPVLNID GYIYTWTKNR MWRKTRSTNA GTTcIGTDPN RNFDAGWcTT DATA SEQUENCE GASTDPcDET YcGSAAESEK ETKALADFIR NNSSIKAYLT IHSYSQMILY DATA SEQUENCE PYSYDYKLPE NNAELNNLAK AAVKELATLY GTKYTYGPGA TTIYPAAGGS DATA SEQUENCE DDWAYDQGIK YSFTFELRDK GRYGFILPES QIQATCEETM LAIKYVTNYV DATA SEQUENCE LGHL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.684 174.700 -0.027 0.000 1.109 5 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 5 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 6 G N 2.499 111.294 108.800 -0.007 0.000 2.380 6 G HA2 0.347 4.307 3.960 0.000 0.000 0.242 6 G HA3 0.347 4.307 3.960 0.000 0.000 0.242 6 G C -0.409 174.499 174.900 0.013 0.000 1.298 6 G CA 0.083 45.191 45.100 0.013 0.000 0.878 6 G HN 0.528 nan 8.290 nan 0.000 0.542 7 H N 1.008 120.038 119.070 -0.067 0.000 2.652 7 H HA 0.436 4.992 4.556 0.000 0.000 0.349 7 H C -0.572 174.678 175.328 -0.129 0.000 1.099 7 H CA 0.389 56.359 56.048 -0.130 0.000 1.417 7 H CB 1.426 31.104 29.762 -0.140 0.000 1.457 7 H HN 0.420 nan 8.280 nan 0.000 0.568 8 S N 3.812 119.101 115.700 -0.685 0.000 2.575 8 S HA 0.201 4.671 4.470 0.000 0.000 0.278 8 S C -0.205 174.044 174.600 -0.586 0.000 1.139 8 S CA -0.657 57.313 58.200 -0.383 0.000 0.954 8 S CB 0.626 63.727 63.200 -0.164 0.000 1.054 8 S HN 0.606 nan 8.310 nan 0.000 0.483 9 Y N 2.126 122.317 120.300 -0.182 0.000 2.516 9 Y HA 0.197 4.747 4.550 0.000 0.000 0.291 9 Y C 1.910 177.876 175.900 0.110 0.000 1.131 9 Y CA 0.628 58.710 58.100 -0.031 0.000 1.281 9 Y CB 0.307 38.771 38.460 0.006 0.000 1.013 9 Y HN 0.668 nan 8.280 nan 0.000 0.554 10 E N 0.200 120.501 120.200 0.170 0.000 2.437 10 E HA 0.127 4.477 4.350 0.000 0.000 0.195 10 E C -0.176 176.376 176.600 -0.080 0.000 1.029 10 E CA 0.134 56.593 56.400 0.098 0.000 0.948 10 E CB 0.303 30.081 29.700 0.130 0.000 1.082 10 E HN 0.309 nan 8.360 nan 0.000 0.456 11 K N 0.109 120.416 120.400 -0.156 0.000 2.482 11 K HA 0.346 4.666 4.320 0.000 0.000 0.257 11 K C -1.294 175.172 176.600 -0.224 0.000 0.969 11 K CA -0.898 55.265 56.287 -0.207 0.000 0.842 11 K CB 1.583 34.028 32.500 -0.090 0.000 1.359 11 K HN -0.119 nan 8.250 nan 0.000 0.441 12 Y N 1.209 121.593 120.300 0.139 0.000 2.359 12 Y HA 0.177 4.727 4.550 0.000 0.000 0.334 12 Y C 0.406 176.439 175.900 0.222 0.000 1.058 12 Y CA -0.434 57.785 58.100 0.197 0.000 1.244 12 Y CB 0.490 39.135 38.460 0.308 0.000 1.187 12 Y HN 0.278 nan 8.280 nan 0.000 0.510 13 N N 3.330 122.141 118.700 0.186 0.000 2.430 13 N HA 0.130 4.870 4.740 0.000 0.000 0.292 13 N C -0.536 174.768 175.510 -0.343 0.000 1.051 13 N CA -0.683 52.316 53.050 -0.085 0.000 0.917 13 N CB 1.296 39.666 38.487 -0.196 0.000 1.164 13 N HN 0.672 nan 8.380 nan 0.000 0.484 14 N N 0.598 118.715 118.700 -0.973 0.000 2.354 14 N HA -0.039 4.701 4.740 0.000 0.000 0.246 14 N C 1.142 176.416 175.510 -0.393 0.000 1.285 14 N CA -0.523 51.681 53.050 -1.410 0.000 0.925 14 N CB 0.937 38.420 38.487 -1.674 0.000 1.174 14 N HN 0.664 nan 8.380 nan 0.000 0.478 15 W N 0.489 121.596 121.300 -0.323 0.000 2.321 15 W HA -0.263 4.397 4.660 0.000 0.000 0.306 15 W C 1.470 177.977 176.519 -0.021 0.000 1.217 15 W CA 2.034 59.372 57.345 -0.012 0.000 1.257 15 W CB 0.025 29.534 29.460 0.081 0.000 1.145 15 W HN 0.843 nan 8.180 nan 0.000 0.509 16 E N -0.312 119.745 120.200 -0.238 0.000 2.070 16 E HA -0.250 4.100 4.350 0.000 0.000 0.197 16 E C 2.001 178.420 176.600 -0.303 0.000 1.004 16 E CA 2.742 58.974 56.400 -0.281 0.000 0.805 16 E CB -0.435 29.179 29.700 -0.142 0.000 0.744 16 E HN 0.056 nan 8.360 nan 0.000 0.451 17 T N 0.977 115.384 114.554 -0.246 0.000 2.746 17 T HA -0.106 4.245 4.350 0.000 0.000 0.267 17 T C 1.888 176.519 174.700 -0.116 0.000 1.039 17 T CA 1.374 63.381 62.100 -0.154 0.000 1.142 17 T CB -0.174 68.609 68.868 -0.141 0.000 0.866 17 T HN 0.203 nan 8.240 nan 0.000 0.444 18 I N 0.948 121.401 120.570 -0.194 0.000 2.202 18 I HA -0.152 4.019 4.170 0.000 0.000 0.242 18 I C 2.750 178.708 176.117 -0.264 0.000 1.091 18 I CA 1.383 62.603 61.300 -0.133 0.000 1.368 18 I CB -0.425 37.530 38.000 -0.075 0.000 1.058 18 I HN 0.341 nan 8.210 nan 0.000 0.410 19 E N 1.633 121.384 120.200 -0.749 0.000 2.058 19 E HA -0.274 4.076 4.350 0.000 0.000 0.194 19 E C 2.250 178.601 176.600 -0.415 0.000 0.997 19 E CA 1.637 57.624 56.400 -0.690 0.000 0.801 19 E CB -0.068 29.184 29.700 -0.747 0.000 0.746 19 E HN 0.472 nan 8.360 nan 0.000 0.450 20 A N 0.446 123.091 122.820 -0.293 0.000 1.930 20 A HA -0.174 4.146 4.320 0.000 0.000 0.217 20 A C 1.878 179.350 177.584 -0.188 0.000 1.175 20 A CA 1.306 53.218 52.037 -0.208 0.000 0.627 20 A CB -1.158 17.758 19.000 -0.140 0.000 0.815 20 A HN 0.721 nan 8.150 nan 0.000 0.443 21 W N 1.947 123.037 121.300 -0.349 0.000 2.358 21 W HA -0.237 4.423 4.660 0.000 0.000 0.303 21 W C 2.434 178.743 176.519 -0.349 0.000 1.208 21 W CA 2.999 60.094 57.345 -0.417 0.000 1.274 21 W CB -0.593 28.506 29.460 -0.601 0.000 1.138 21 W HN 0.406 nan 8.180 nan 0.000 0.515 22 T N -1.033 113.249 114.554 -0.453 0.000 2.759 22 T HA -0.294 4.056 4.350 0.000 0.000 0.269 22 T C 1.869 176.202 174.700 -0.612 0.000 1.042 22 T CA 1.788 63.479 62.100 -0.683 0.000 1.140 22 T CB -0.657 67.895 68.868 -0.526 0.000 0.864 22 T HN 0.343 nan 8.240 nan 0.000 0.455 23 K N 0.725 120.828 120.400 -0.494 0.000 2.025 23 K HA -0.111 4.209 4.320 0.000 0.000 0.207 23 K C 2.702 179.103 176.600 -0.331 0.000 1.049 23 K CA 1.279 57.345 56.287 -0.369 0.000 0.933 23 K CB -0.237 32.090 32.500 -0.287 0.000 0.714 23 K HN 0.495 nan 8.250 nan 0.000 0.438 24 Q N 0.255 119.850 119.800 -0.342 0.000 2.020 24 Q HA -0.144 4.197 4.340 0.000 0.000 0.202 24 Q C 2.026 177.827 176.000 -0.332 0.000 0.982 24 Q CA 1.683 57.315 55.803 -0.285 0.000 0.838 24 Q CB -0.050 28.547 28.738 -0.234 0.000 0.899 24 Q HN 0.236 nan 8.270 nan 0.000 0.423 25 V N 0.074 119.660 119.914 -0.547 0.000 2.490 25 V HA -0.249 3.871 4.120 0.000 0.000 0.250 25 V C 1.889 177.760 176.094 -0.372 0.000 1.061 25 V CA 2.320 64.305 62.300 -0.526 0.000 1.064 25 V CB -0.403 30.833 31.823 -0.978 0.000 0.670 25 V HN 0.553 nan 8.190 nan 0.000 0.461 26 T N 0.074 114.400 114.554 -0.380 0.000 2.732 26 T HA -0.144 4.206 4.350 0.000 0.000 0.261 26 T C 2.039 176.629 174.700 -0.183 0.000 1.040 26 T CA 1.848 63.793 62.100 -0.259 0.000 1.145 26 T CB -0.383 68.335 68.868 -0.249 0.000 0.866 26 T HN 0.776 nan 8.240 nan 0.000 0.427 27 S N 1.912 117.503 115.700 -0.180 0.000 2.399 27 S HA -0.117 4.353 4.470 0.000 0.000 0.231 27 S C 1.812 176.346 174.600 -0.109 0.000 1.022 27 S CA 1.040 59.163 58.200 -0.128 0.000 0.983 27 S CB -0.463 62.664 63.200 -0.121 0.000 0.803 27 S HN 0.579 nan 8.310 nan 0.000 0.480 28 E N 1.551 121.676 120.200 -0.125 0.000 2.285 28 E HA 0.076 4.426 4.350 0.000 0.000 0.194 28 E C 0.031 176.580 176.600 -0.084 0.000 0.997 28 E CA 0.463 56.806 56.400 -0.096 0.000 0.845 28 E CB -0.041 29.601 29.700 -0.096 0.000 0.782 28 E HN 0.602 nan 8.360 nan 0.000 0.491 29 N N 0.889 119.527 118.700 -0.103 0.000 2.703 29 N HA 0.088 4.828 4.740 0.000 0.000 0.283 29 N C -2.241 173.212 175.510 -0.094 0.000 1.851 29 N CA -0.729 52.266 53.050 -0.090 0.000 0.826 29 N CB 1.289 39.716 38.487 -0.100 0.000 1.239 29 N HN 0.067 nan 8.380 nan 0.000 0.495 30 P HA -0.136 nan 4.420 nan 0.000 0.220 30 P C 0.656 177.918 177.300 -0.063 0.000 1.148 30 P CA 1.345 64.404 63.100 -0.069 0.000 0.803 30 P CB 0.249 31.916 31.700 -0.056 0.000 0.782 31 D N -1.380 118.981 120.400 -0.066 0.000 2.349 31 D HA -0.029 4.611 4.640 0.000 0.000 0.224 31 D C 1.404 177.634 176.300 -0.116 0.000 1.029 31 D CA 0.330 54.288 54.000 -0.071 0.000 0.879 31 D CB -0.357 40.411 40.800 -0.054 0.000 0.906 31 D HN 0.144 nan 8.370 nan 0.000 0.528 32 L N -0.604 120.543 121.223 -0.126 0.000 3.076 32 L HA 0.423 4.763 4.340 0.000 0.000 0.271 32 L C -0.023 176.782 176.870 -0.107 0.000 1.152 32 L CA 0.081 54.824 54.840 -0.163 0.000 0.996 32 L CB 0.830 42.764 42.059 -0.209 0.000 1.453 32 L HN -0.056 nan 8.230 nan 0.000 0.571 33 I N -1.279 119.236 120.570 -0.092 0.000 2.647 33 I HA 0.427 4.597 4.170 0.000 0.000 0.295 33 I C -0.554 175.525 176.117 -0.064 0.000 1.078 33 I CA -0.295 60.959 61.300 -0.077 0.000 1.048 33 I CB 2.271 40.200 38.000 -0.118 0.000 1.239 33 I HN -0.223 nan 8.210 nan 0.000 0.421 34 S N 4.784 120.466 115.700 -0.030 0.000 2.526 34 S HA 0.594 5.064 4.470 0.000 0.000 0.293 34 S C -0.835 173.770 174.600 0.008 0.000 1.092 34 S CA -0.762 57.436 58.200 -0.003 0.000 0.980 34 S CB 2.467 65.694 63.200 0.045 0.000 1.048 34 S HN 0.519 nan 8.310 nan 0.000 0.483 35 R N 1.746 122.246 120.500 0.000 0.000 2.621 35 R HA 0.688 5.028 4.340 0.000 0.000 0.292 35 R C -1.020 175.329 176.300 0.082 0.000 0.969 35 R CA -0.299 55.811 56.100 0.017 0.000 0.887 35 R CB 1.548 31.797 30.300 -0.084 0.000 1.180 35 R HN 0.901 nan 8.270 nan 0.000 0.450 36 T N -0.390 114.250 114.554 0.143 0.000 2.812 36 T HA 0.789 5.139 4.350 0.000 0.000 0.294 36 T C -1.006 173.826 174.700 0.219 0.000 1.159 36 T CA -0.854 61.344 62.100 0.164 0.000 1.008 36 T CB 1.819 70.772 68.868 0.142 0.000 1.289 36 T HN 0.590 nan 8.240 nan 0.000 0.514 37 A N 0.753 123.666 122.820 0.156 0.000 2.342 37 A HA 0.729 5.049 4.320 0.000 0.000 0.323 37 A C 0.803 178.412 177.584 0.041 0.000 1.125 37 A CA -1.118 50.956 52.037 0.061 0.000 0.785 37 A CB 0.353 19.345 19.000 -0.013 0.000 1.221 37 A HN 1.206 nan 8.150 nan 0.000 0.463 38 I N -0.295 120.280 120.570 0.009 0.000 3.883 38 I HA 0.592 4.762 4.170 0.000 0.000 0.326 38 I C 0.595 176.728 176.117 0.027 0.000 1.283 38 I CA 0.311 61.635 61.300 0.040 0.000 1.161 38 I CB 0.163 38.176 38.000 0.021 0.000 1.012 38 I HN 0.745 nan 8.210 nan 0.000 0.421 39 G N 0.925 109.715 108.800 -0.016 0.000 2.315 39 G HA2 0.384 4.344 3.960 0.000 0.000 0.294 39 G HA3 0.384 4.344 3.960 0.000 0.000 0.294 39 G C -1.059 173.803 174.900 -0.064 0.000 1.300 39 G CA -0.091 44.991 45.100 -0.029 0.000 0.843 39 G HN 0.222 nan 8.290 nan 0.000 0.527 40 T N -1.686 112.833 114.554 -0.059 0.000 2.887 40 T HA 0.753 5.103 4.350 0.000 0.000 0.288 40 T C 0.696 175.358 174.700 -0.063 0.000 1.021 40 T CA 0.266 62.323 62.100 -0.072 0.000 1.000 40 T CB 1.512 70.346 68.868 -0.057 0.000 1.034 40 T HN 1.486 nan 8.240 nan 0.000 0.467 41 T N -0.166 114.344 114.554 -0.073 0.000 2.732 41 T HA 0.316 4.666 4.350 0.000 0.000 0.287 41 T C 0.902 175.619 174.700 0.030 0.000 0.993 41 T CA -0.702 61.377 62.100 -0.035 0.000 0.966 41 T CB 0.125 68.950 68.868 -0.071 0.000 1.047 41 T HN 0.457 nan 8.240 nan 0.000 0.527 42 F N 0.456 120.364 119.950 -0.069 0.000 2.161 42 F HA 0.093 4.620 4.527 0.000 0.000 0.300 42 F C 1.740 177.516 175.800 -0.041 0.000 1.089 42 F CA 1.309 59.280 58.000 -0.049 0.000 1.282 42 F CB -0.465 38.513 39.000 -0.036 0.000 1.010 42 F HN 0.411 nan 8.300 nan 0.000 0.485 43 L N -0.536 120.680 121.223 -0.012 0.000 2.629 43 L HA 0.272 4.612 4.340 0.000 0.000 0.230 43 L C 1.570 178.389 176.870 -0.086 0.000 1.151 43 L CA 0.544 55.331 54.840 -0.087 0.000 0.924 43 L CB -0.782 41.286 42.059 0.015 0.000 1.137 43 L HN 0.387 nan 8.230 nan 0.000 0.457 44 G N -0.326 108.420 108.800 -0.090 0.000 2.157 44 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 44 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 44 G C 0.148 175.030 174.900 -0.030 0.000 0.979 44 G CA -0.321 44.740 45.100 -0.064 0.000 0.650 44 G HN 0.384 nan 8.290 nan 0.000 0.529 45 N N 0.589 119.263 118.700 -0.044 0.000 2.513 45 N HA 0.224 4.964 4.740 0.000 0.000 0.274 45 N C 0.047 175.506 175.510 -0.084 0.000 1.189 45 N CA -0.092 52.942 53.050 -0.027 0.000 0.975 45 N CB 0.369 38.763 38.487 -0.156 0.000 1.157 45 N HN 0.482 nan 8.380 nan 0.000 0.465 46 N N 0.830 119.489 118.700 -0.068 0.000 2.422 46 N HA 0.240 4.980 4.740 0.000 0.000 0.264 46 N C -0.254 174.981 175.510 -0.459 0.000 1.063 46 N CA -0.288 52.577 53.050 -0.308 0.000 0.959 46 N CB 1.090 39.272 38.487 -0.510 0.000 1.087 46 N HN 0.369 nan 8.380 nan 0.000 0.483 47 I N 3.847 124.229 120.570 -0.315 0.000 2.311 47 I HA 0.066 4.236 4.170 0.000 0.000 0.297 47 I C -0.382 175.649 176.117 -0.143 0.000 1.131 47 I CA -0.292 60.894 61.300 -0.191 0.000 1.289 47 I CB -0.565 37.372 38.000 -0.105 0.000 1.446 47 I HN 0.371 nan 8.210 nan 0.000 0.524 48 Y N 5.973 126.399 120.300 0.210 0.000 2.336 48 Y HA 0.400 4.950 4.550 0.000 0.000 0.331 48 Y C 0.013 175.972 175.900 0.098 0.000 1.211 48 Y CA -0.553 57.642 58.100 0.159 0.000 1.346 48 Y CB 0.731 39.310 38.460 0.198 0.000 1.271 48 Y HN 0.393 nan 8.280 nan 0.000 0.538 49 L N 4.227 125.580 121.223 0.218 0.000 2.406 49 L HA 0.553 4.893 4.340 0.000 0.000 0.272 49 L C -1.629 175.304 176.870 0.105 0.000 0.980 49 L CA -0.499 54.391 54.840 0.084 0.000 0.831 49 L CB 1.161 43.167 42.059 -0.088 0.000 1.253 49 L HN 0.519 nan 8.230 nan 0.000 0.406 50 L N 4.738 126.016 121.223 0.092 0.000 2.282 50 L HA 0.522 4.862 4.340 0.000 0.000 0.288 50 L C -0.099 176.838 176.870 0.111 0.000 1.033 50 L CA -0.560 54.320 54.840 0.067 0.000 0.807 50 L CB 1.416 43.483 42.059 0.014 0.000 1.209 50 L HN 0.567 nan 8.230 nan 0.000 0.423 51 K N 3.330 123.793 120.400 0.106 0.000 2.281 51 K HA 0.468 4.788 4.320 0.000 0.000 0.272 51 K C -1.251 175.354 176.600 0.009 0.000 1.048 51 K CA -0.495 55.822 56.287 0.050 0.000 0.898 51 K CB 1.150 33.718 32.500 0.112 0.000 1.128 51 K HN 0.368 nan 8.250 nan 0.000 0.460 52 V N 3.441 123.380 119.914 0.042 0.000 2.347 52 V HA 0.734 4.854 4.120 0.000 0.000 0.280 52 V C 0.326 176.478 176.094 0.098 0.000 1.021 52 V CA -0.418 61.937 62.300 0.092 0.000 0.847 52 V CB 0.954 32.903 31.823 0.211 0.000 0.990 52 V HN 0.990 nan 8.190 nan 0.000 0.444 53 G N 3.695 112.490 108.800 -0.008 0.000 2.361 53 G HA2 0.399 4.359 3.960 0.000 0.000 0.299 53 G HA3 0.399 4.359 3.960 0.000 0.000 0.299 53 G C -1.594 173.231 174.900 -0.125 0.000 1.544 53 G CA -1.053 44.021 45.100 -0.043 0.000 0.860 53 G HN 0.568 nan 8.290 nan 0.000 0.610 54 K N 1.525 121.832 120.400 -0.154 0.000 2.338 54 K HA 0.536 4.856 4.320 0.000 0.000 0.290 54 K C -2.187 174.374 176.600 -0.064 0.000 1.069 54 K CA -1.921 54.274 56.287 -0.153 0.000 0.941 54 K CB 0.414 32.842 32.500 -0.121 0.000 1.023 54 K HN 0.193 nan 8.250 nan 0.000 0.477 55 P HA 0.094 nan 4.420 nan 0.000 0.261 55 P C -0.481 176.815 177.300 -0.008 0.000 1.183 55 P CA 0.152 63.238 63.100 -0.023 0.000 0.761 55 P CB 0.876 32.566 31.700 -0.017 0.000 0.785 56 G N 3.205 112.006 108.800 0.001 0.000 2.623 56 G HA2 0.549 4.509 3.960 0.000 0.000 0.290 56 G HA3 0.549 4.509 3.960 0.000 0.000 0.290 56 G C -3.180 171.728 174.900 0.014 0.000 1.437 56 G CA -1.015 44.089 45.100 0.007 0.000 0.798 56 G HN 0.319 nan 8.290 nan 0.000 0.488 57 P HA 0.134 nan 4.420 nan 0.000 0.271 57 P C 0.168 177.479 177.300 0.019 0.000 1.216 57 P CA -0.151 62.960 63.100 0.018 0.000 0.771 57 P CB 0.482 32.190 31.700 0.014 0.000 0.864 58 N N 1.484 120.200 118.700 0.025 0.000 2.722 58 N HA -0.224 4.517 4.740 0.000 0.000 0.274 58 N C -0.778 174.748 175.510 0.026 0.000 0.987 58 N CA 0.705 53.772 53.050 0.028 0.000 0.817 58 N CB -1.257 37.244 38.487 0.023 0.000 0.921 58 N HN 0.551 nan 8.380 nan 0.000 0.565 59 K N 0.897 121.313 120.400 0.027 0.000 2.143 59 K HA 0.405 4.725 4.320 0.000 0.000 0.272 59 K C -1.712 174.904 176.600 0.026 0.000 1.001 59 K CA -1.455 54.841 56.287 0.015 0.000 0.915 59 K CB 1.098 33.596 32.500 -0.004 0.000 1.047 59 K HN 0.215 nan 8.250 nan 0.000 0.458 60 P HA 0.217 nan 4.420 nan 0.000 0.277 60 P C -1.217 176.095 177.300 0.020 0.000 1.276 60 P CA -0.480 62.642 63.100 0.037 0.000 0.788 60 P CB 0.933 32.650 31.700 0.028 0.000 1.114 61 A N -0.092 122.771 122.820 0.071 0.000 2.594 61 A HA 0.731 5.052 4.320 0.000 0.000 0.291 61 A C -1.164 176.499 177.584 0.132 0.000 1.105 61 A CA -0.714 51.362 52.037 0.065 0.000 0.694 61 A CB 1.136 20.277 19.000 0.236 0.000 1.291 61 A HN 0.416 nan 8.150 nan 0.000 0.410 62 I N 0.932 121.557 120.570 0.093 0.000 2.436 62 I HA 0.366 4.536 4.170 0.000 0.000 0.289 62 I C -1.276 175.078 176.117 0.395 0.000 1.010 62 I CA -0.274 61.158 61.300 0.220 0.000 1.098 62 I CB 1.737 39.802 38.000 0.108 0.000 1.266 62 I HN 0.679 nan 8.210 nan 0.000 0.434 63 F N 7.920 128.088 119.950 0.364 0.000 2.415 63 F HA 0.627 5.154 4.527 0.000 0.000 0.348 63 F C -0.321 175.613 175.800 0.224 0.000 1.119 63 F CA -0.463 57.786 58.000 0.416 0.000 1.069 63 F CB 1.250 40.570 39.000 0.534 0.000 1.124 63 F HN 0.385 nan 8.300 nan 0.000 0.472 64 M N 6.656 126.156 119.600 -0.166 0.000 2.327 64 M HA 0.343 4.824 4.480 0.000 0.000 0.298 64 M C -2.105 174.090 176.300 -0.175 0.000 1.065 64 M CA -0.450 54.776 55.300 -0.124 0.000 0.916 64 M CB 1.706 34.186 32.600 -0.200 0.000 1.630 64 M HN 0.723 nan 8.290 nan 0.000 0.442 65 D N 3.023 123.444 120.400 0.036 0.000 2.490 65 D HA 0.761 5.402 4.640 0.000 0.000 0.232 65 D C -1.416 174.944 176.300 0.101 0.000 1.053 65 D CA -0.489 53.599 54.000 0.147 0.000 0.914 65 D CB 1.993 43.081 40.800 0.479 0.000 1.431 65 D HN 0.655 nan 8.370 nan 0.000 0.483 66 c N -0.612 118.038 118.600 0.083 0.000 3.171 66 c HA 0.883 5.453 4.570 0.000 0.000 0.308 66 c C 0.973 174.970 174.090 -0.154 0.000 1.334 66 c CA -0.029 56.289 56.329 -0.019 0.000 1.473 66 c CB 0.961 43.477 42.510 0.010 0.000 1.866 66 c HN 1.188 nan 8.230 nan 0.000 0.465 67 G N 0.377 108.918 108.800 -0.432 0.000 2.147 67 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 67 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 67 G C 0.323 175.152 174.900 -0.119 0.000 1.005 67 G CA 0.496 45.184 45.100 -0.686 0.000 0.713 67 G HN 0.680 nan 8.290 nan 0.000 0.515 68 F N 0.509 120.305 119.950 -0.257 0.000 2.126 68 F HA 0.096 4.623 4.527 0.000 0.000 0.299 68 F C 1.872 177.607 175.800 -0.109 0.000 1.096 68 F CA 1.840 59.719 58.000 -0.201 0.000 1.255 68 F CB 0.003 38.783 39.000 -0.366 0.000 0.997 68 F HN 0.454 nan 8.300 nan 0.000 0.479 69 H N -1.671 117.585 119.070 0.309 0.000 2.511 69 H HA 0.450 5.007 4.556 0.000 0.000 0.328 69 H C 0.957 176.516 175.328 0.386 0.000 1.044 69 H CA -0.300 55.929 56.048 0.301 0.000 1.212 69 H CB 1.547 31.488 29.762 0.298 0.000 1.428 69 H HN 0.099 nan 8.280 nan 0.000 0.483 70 A N 4.038 127.184 122.820 0.544 0.000 1.896 70 A HA -0.300 4.020 4.320 0.000 0.000 0.220 70 A C 2.219 180.244 177.584 0.736 0.000 1.206 70 A CA 2.185 54.627 52.037 0.675 0.000 0.647 70 A CB -0.465 18.926 19.000 0.652 0.000 0.828 70 A HN 0.910 nan 8.150 nan 0.000 0.455 71 R N 0.100 120.832 120.500 0.385 0.000 2.280 71 R HA 0.019 4.359 4.340 0.000 0.000 0.207 71 R C -0.005 176.414 176.300 0.199 0.000 1.043 71 R CA 1.070 57.231 56.100 0.102 0.000 1.006 71 R CB -0.392 29.743 30.300 -0.274 0.000 0.885 71 R HN 0.549 nan 8.270 nan 0.000 0.467 72 E N 1.141 121.634 120.200 0.488 0.000 2.346 72 E HA -0.034 4.316 4.350 0.000 0.000 0.317 72 E C -0.233 176.809 176.600 0.736 0.000 1.404 72 E CA -0.483 56.283 56.400 0.610 0.000 1.534 72 E CB -0.048 30.003 29.700 0.585 0.000 1.309 72 E HN 0.363 nan 8.360 nan 0.000 0.499 73 W N 0.399 121.848 121.300 0.248 0.000 2.331 73 W HA -0.179 4.481 4.660 0.000 0.000 0.291 73 W C 1.800 178.491 176.519 0.287 0.000 1.214 73 W CA 0.159 57.542 57.345 0.062 0.000 1.228 73 W CB -0.531 28.639 29.460 -0.484 0.000 1.135 73 W HN 0.419 nan 8.180 nan 0.000 0.537 74 I N 0.187 121.088 120.570 0.551 0.000 2.493 74 I HA -0.236 3.935 4.170 0.000 0.000 0.254 74 I C 2.648 179.068 176.117 0.505 0.000 1.160 74 I CA 1.785 63.423 61.300 0.563 0.000 1.445 74 I CB -0.956 37.301 38.000 0.428 0.000 1.086 74 I HN -0.095 nan 8.210 nan 0.000 0.433 75 S N 0.050 116.048 115.700 0.498 0.000 2.348 75 S HA -0.274 4.196 4.470 0.000 0.000 0.221 75 S C 2.130 176.936 174.600 0.344 0.000 1.033 75 S CA 1.859 60.280 58.200 0.369 0.000 1.010 75 S CB -0.519 62.824 63.200 0.238 0.000 0.891 75 S HN 0.644 nan 8.310 nan 0.000 0.442 76 H N 1.511 120.705 119.070 0.206 0.000 2.352 76 H HA 0.169 4.725 4.556 0.000 0.000 0.299 76 H C 2.504 177.907 175.328 0.125 0.000 1.097 76 H CA 1.446 57.545 56.048 0.084 0.000 1.311 76 H CB -0.949 28.740 29.762 -0.121 0.000 1.377 76 H HN 0.526 nan 8.280 nan 0.000 0.504 77 A N 0.550 123.606 122.820 0.393 0.000 1.940 77 A HA -0.191 4.129 4.320 0.000 0.000 0.219 77 A C 2.184 179.947 177.584 0.297 0.000 1.176 77 A CA 1.528 53.752 52.037 0.311 0.000 0.631 77 A CB -0.985 18.254 19.000 0.398 0.000 0.814 77 A HN 0.418 nan 8.150 nan 0.000 0.446 78 F N 0.210 120.302 119.950 0.238 0.000 2.113 78 F HA -0.198 4.329 4.527 0.000 0.000 0.297 78 F C 2.464 178.427 175.800 0.271 0.000 1.103 78 F CA 1.441 59.577 58.000 0.225 0.000 1.248 78 F CB -0.762 38.322 39.000 0.140 0.000 0.999 78 F HN 0.287 nan 8.300 nan 0.000 0.475 79 c N 0.453 119.061 118.600 0.014 0.000 2.413 79 c HA -0.204 4.366 4.570 0.000 0.000 0.277 79 c C 2.740 176.868 174.090 0.063 0.000 1.265 79 c CA 1.416 57.733 56.329 -0.020 0.000 1.752 79 c CB -1.259 41.301 42.510 0.085 0.000 1.998 79 c HN 0.574 nan 8.230 nan 0.000 0.489 80 Q N -1.291 118.506 119.800 -0.005 0.000 2.046 80 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 80 Q C 2.280 178.468 176.000 0.313 0.000 0.975 80 Q CA 1.459 57.185 55.803 -0.129 0.000 0.836 80 Q CB -0.300 28.078 28.738 -0.601 0.000 0.896 80 Q HN 0.831 nan 8.270 nan 0.000 0.428 81 W N 0.769 122.111 121.300 0.071 0.000 2.335 81 W HA -0.263 4.397 4.660 0.000 0.000 0.311 81 W C 1.853 178.297 176.519 -0.126 0.000 1.213 81 W CA 1.335 58.699 57.345 0.032 0.000 1.274 81 W CB -0.524 28.916 29.460 -0.034 0.000 1.148 81 W HN 0.164 nan 8.180 nan 0.000 0.498 82 F N 1.276 121.122 119.950 -0.173 0.000 2.065 82 F HA -0.326 4.201 4.527 0.000 0.000 0.298 82 F C 2.251 177.967 175.800 -0.139 0.000 1.112 82 F CA 3.044 60.884 58.000 -0.266 0.000 1.212 82 F CB -0.883 37.817 39.000 -0.501 0.000 0.975 82 F HN -0.294 nan 8.300 nan 0.000 0.476 83 V N 1.067 121.049 119.914 0.112 0.000 2.332 83 V HA -0.325 3.795 4.120 0.000 0.000 0.248 83 V C 2.559 178.617 176.094 -0.060 0.000 1.055 83 V CA 2.363 64.722 62.300 0.098 0.000 1.038 83 V CB -0.925 31.121 31.823 0.372 0.000 0.651 83 V HN 0.383 nan 8.190 nan 0.000 0.450 84 R N 0.350 120.809 120.500 -0.069 0.000 2.066 84 R HA -0.240 4.100 4.340 0.000 0.000 0.232 84 R C 2.370 178.446 176.300 -0.373 0.000 1.131 84 R CA 2.103 58.032 56.100 -0.285 0.000 0.955 84 R CB -0.299 29.546 30.300 -0.758 0.000 0.851 84 R HN 0.612 nan 8.270 nan 0.000 0.432 85 E N 0.407 120.324 120.200 -0.472 0.000 2.070 85 E HA -0.228 4.123 4.350 0.000 0.000 0.197 85 E C 1.728 178.154 176.600 -0.290 0.000 1.004 85 E CA 1.976 58.149 56.400 -0.378 0.000 0.805 85 E CB -0.274 29.233 29.700 -0.321 0.000 0.744 85 E HN 0.468 nan 8.360 nan 0.000 0.451 86 A N 0.430 123.010 122.820 -0.401 0.000 1.865 86 A HA -0.180 4.140 4.320 0.000 0.000 0.217 86 A C 2.558 180.085 177.584 -0.094 0.000 1.191 86 A CA 2.437 54.299 52.037 -0.291 0.000 0.623 86 A CB -1.228 17.511 19.000 -0.435 0.000 0.826 86 A HN 0.450 nan 8.150 nan 0.000 0.444 87 V N -2.188 117.662 119.914 -0.106 0.000 2.548 87 V HA -0.106 4.014 4.120 0.000 0.000 0.249 87 V C 2.223 178.329 176.094 0.020 0.000 1.055 87 V CA 1.736 64.012 62.300 -0.039 0.000 1.065 87 V CB -0.850 30.930 31.823 -0.071 0.000 0.681 87 V HN 0.445 nan 8.190 nan 0.000 0.462 88 L N 1.456 122.656 121.223 -0.037 0.000 2.072 88 L HA -0.069 4.271 4.340 0.000 0.000 0.205 88 L C 2.866 179.795 176.870 0.098 0.000 1.079 88 L CA 2.077 56.910 54.840 -0.011 0.000 0.752 88 L CB -0.770 41.219 42.059 -0.116 0.000 0.906 88 L HN 0.636 nan 8.230 nan 0.000 0.436 89 T N -4.282 110.318 114.554 0.077 0.000 3.081 89 T HA -0.113 4.238 4.350 0.000 0.000 0.255 89 T C 0.658 175.435 174.700 0.128 0.000 1.113 89 T CA -0.255 61.925 62.100 0.133 0.000 1.082 89 T CB -0.439 68.454 68.868 0.041 0.000 0.939 89 T HN 0.120 nan 8.240 nan 0.000 0.506 90 Y N 2.645 122.943 120.300 -0.003 0.000 2.729 90 Y HA 0.359 4.909 4.550 0.000 0.000 0.331 90 Y C 1.423 177.189 175.900 -0.223 0.000 1.208 90 Y CA 0.709 58.763 58.100 -0.078 0.000 1.521 90 Y CB -0.288 38.139 38.460 -0.054 0.000 1.233 90 Y HN 0.418 nan 8.280 nan 0.000 0.539 91 G N 3.739 111.928 108.800 -1.019 0.000 2.194 91 G HA2 -0.352 3.608 3.960 0.000 0.000 0.236 91 G HA3 -0.352 3.608 3.960 0.000 0.000 0.236 91 G C 0.325 174.525 174.900 -1.167 0.000 0.987 91 G CA 0.579 45.020 45.100 -1.098 0.000 0.635 91 G HN 0.710 nan 8.290 nan 0.000 0.520 92 Y N -0.313 119.864 120.300 -0.205 0.000 2.664 92 Y HA 0.439 4.989 4.550 0.000 0.000 0.278 92 Y C 1.273 177.101 175.900 -0.120 0.000 1.130 92 Y CA 0.268 58.288 58.100 -0.133 0.000 1.260 92 Y CB 0.563 38.967 38.460 -0.092 0.000 1.369 92 Y HN 0.174 nan 8.280 nan 0.000 0.499 93 E N 1.774 121.968 120.200 -0.010 0.000 2.081 93 E HA 0.114 4.464 4.350 0.000 0.000 0.281 93 E C 0.857 177.375 176.600 -0.136 0.000 0.986 93 E CA 0.289 56.670 56.400 -0.031 0.000 0.796 93 E CB 1.511 31.215 29.700 0.007 0.000 1.085 93 E HN 0.384 nan 8.360 nan 0.000 0.398 94 S N 4.964 120.566 115.700 -0.164 0.000 2.372 94 S HA -0.254 4.216 4.470 0.000 0.000 0.227 94 S C 1.501 175.828 174.600 -0.455 0.000 1.044 94 S CA 1.307 59.324 58.200 -0.305 0.000 1.050 94 S CB -0.492 62.505 63.200 -0.338 0.000 0.901 94 S HN 0.670 nan 8.310 nan 0.000 0.447 95 H N 0.149 119.011 119.070 -0.348 0.000 2.326 95 H HA 0.049 4.605 4.556 0.000 0.000 0.301 95 H C 2.258 176.857 175.328 -1.215 0.000 1.081 95 H CA 1.814 57.439 56.048 -0.705 0.000 1.334 95 H CB -0.446 28.969 29.762 -0.578 0.000 1.385 95 H HN 0.466 nan 8.280 nan 0.000 0.504 96 M N 0.969 120.223 119.600 -0.577 0.000 2.175 96 M HA -0.099 4.381 4.480 0.000 0.000 0.264 96 M C 2.020 178.301 176.300 -0.032 0.000 1.063 96 M CA 1.394 56.545 55.300 -0.247 0.000 1.119 96 M CB -0.477 32.113 32.600 -0.015 0.000 1.377 96 M HN 0.020 nan 8.290 nan 0.000 0.415 97 T N 0.032 114.500 114.554 -0.144 0.000 2.746 97 T HA -0.182 4.168 4.350 0.000 0.000 0.267 97 T C 1.680 176.386 174.700 0.009 0.000 1.039 97 T CA 1.767 63.789 62.100 -0.130 0.000 1.142 97 T CB -0.299 68.336 68.868 -0.388 0.000 0.866 97 T HN 0.623 nan 8.240 nan 0.000 0.444 98 E N 0.433 120.568 120.200 -0.108 0.000 2.072 98 E HA -0.102 4.248 4.350 0.000 0.000 0.191 98 E C 1.879 178.604 176.600 0.209 0.000 0.985 98 E CA 0.921 57.319 56.400 -0.004 0.000 0.801 98 E CB -0.291 29.358 29.700 -0.085 0.000 0.750 98 E HN 0.630 nan 8.360 nan 0.000 0.452 99 F N 0.906 120.925 119.950 0.115 0.000 2.065 99 F HA -0.236 4.291 4.527 0.000 0.000 0.298 99 F C 2.366 178.221 175.800 0.092 0.000 1.112 99 F CA 0.538 58.613 58.000 0.126 0.000 1.212 99 F CB -0.166 39.011 39.000 0.296 0.000 0.975 99 F HN 0.083 nan 8.300 nan 0.000 0.476 100 L N -0.347 121.120 121.223 0.407 0.000 2.291 100 L HA -0.164 4.176 4.340 0.000 0.000 0.214 100 L C 1.863 178.820 176.870 0.145 0.000 1.120 100 L CA 0.515 55.500 54.840 0.242 0.000 0.799 100 L CB -0.633 41.541 42.059 0.191 0.000 0.925 100 L HN 0.188 nan 8.230 nan 0.000 0.446 101 N N 0.422 119.245 118.700 0.205 0.000 2.207 101 N HA -0.089 4.651 4.740 0.000 0.000 0.182 101 N C 1.757 177.310 175.510 0.072 0.000 1.020 101 N CA 1.074 54.207 53.050 0.138 0.000 0.858 101 N CB 0.126 38.693 38.487 0.134 0.000 0.991 101 N HN 0.331 nan 8.380 nan 0.000 0.427 102 K N -0.116 120.331 120.400 0.078 0.000 2.137 102 K HA 0.058 4.379 4.320 0.000 0.000 0.202 102 K C 0.248 176.844 176.600 -0.005 0.000 1.052 102 K CA 0.608 56.919 56.287 0.040 0.000 0.961 102 K CB 0.170 32.705 32.500 0.058 0.000 0.741 102 K HN 0.095 nan 8.250 nan 0.000 0.452 103 L N -2.385 118.811 121.223 -0.046 0.000 2.322 103 L HA 0.570 4.910 4.340 0.000 0.000 0.252 103 L C -1.226 175.520 176.870 -0.207 0.000 1.055 103 L CA -1.066 53.692 54.840 -0.137 0.000 0.849 103 L CB 0.961 42.893 42.059 -0.212 0.000 1.446 103 L HN -0.261 nan 8.230 nan 0.000 0.416 104 D N 0.040 120.285 120.400 -0.258 0.000 2.252 104 D HA 0.520 5.160 4.640 0.000 0.000 0.245 104 D C -1.387 174.683 176.300 -0.384 0.000 1.009 104 D CA 0.239 54.068 54.000 -0.286 0.000 0.870 104 D CB 2.112 42.709 40.800 -0.337 0.000 1.251 104 D HN 0.381 nan 8.370 nan 0.000 0.460 105 F N 1.065 120.941 119.950 -0.124 0.000 2.444 105 F HA 0.286 4.814 4.527 0.000 0.000 0.342 105 F C -0.097 175.595 175.800 -0.181 0.000 1.121 105 F CA -0.854 57.107 58.000 -0.064 0.000 0.997 105 F CB 1.089 40.161 39.000 0.120 0.000 1.130 105 F HN 0.183 nan 8.300 nan 0.000 0.454 106 Y N 3.230 123.619 120.300 0.150 0.000 2.454 106 Y HA 0.457 5.007 4.550 0.000 0.000 0.345 106 Y C -0.307 175.391 175.900 -0.337 0.000 0.970 106 Y CA -0.871 57.188 58.100 -0.068 0.000 1.204 106 Y CB 1.026 39.468 38.460 -0.030 0.000 1.122 106 Y HN 0.181 nan 8.280 nan 0.000 0.514 107 V N 6.209 126.091 119.914 -0.052 0.000 2.350 107 V HA 0.200 4.321 4.120 0.000 0.000 0.276 107 V C -0.186 175.859 176.094 -0.080 0.000 1.028 107 V CA -0.785 61.448 62.300 -0.112 0.000 0.860 107 V CB 1.543 33.379 31.823 0.021 0.000 0.990 107 V HN 0.617 nan 8.190 nan 0.000 0.453 108 L N 8.300 129.441 121.223 -0.135 0.000 2.297 108 L HA 0.389 4.730 4.340 0.000 0.000 0.277 108 L C -1.512 175.419 176.870 0.101 0.000 1.040 108 L CA -1.920 52.929 54.840 0.014 0.000 0.867 108 L CB 2.011 44.108 42.059 0.063 0.000 1.244 108 L HN 0.438 nan 8.230 nan 0.000 0.433 109 P HA -0.171 nan 4.420 nan 0.000 0.215 109 P C -0.402 176.988 177.300 0.150 0.000 1.163 109 P CA 1.119 64.353 63.100 0.223 0.000 0.894 109 P CB 0.176 32.114 31.700 0.397 0.000 0.791 110 V N -1.067 118.956 119.914 0.182 0.000 2.567 110 V HA 0.139 4.260 4.120 0.000 0.000 0.298 110 V C 0.688 176.771 176.094 -0.019 0.000 1.047 110 V CA -0.473 61.852 62.300 0.042 0.000 0.880 110 V CB 1.778 33.668 31.823 0.111 0.000 1.009 110 V HN -0.125 nan 8.190 nan 0.000 0.429 111 L N 3.923 125.111 121.223 -0.059 0.000 2.071 111 L HA 0.326 4.667 4.340 0.000 0.000 0.201 111 L C 1.418 178.193 176.870 -0.158 0.000 1.076 111 L CA 1.617 56.391 54.840 -0.111 0.000 0.755 111 L CB -0.077 41.855 42.059 -0.211 0.000 0.915 111 L HN 0.726 nan 8.230 nan 0.000 0.445 112 N N 0.429 119.060 118.700 -0.115 0.000 3.124 112 N HA 0.074 4.815 4.740 0.000 0.000 0.284 112 N C 0.989 176.518 175.510 0.031 0.000 1.209 112 N CA 0.236 53.270 53.050 -0.027 0.000 1.149 112 N CB -0.408 38.120 38.487 0.067 0.000 1.434 112 N HN 0.416 nan 8.380 nan 0.000 0.529 113 I N 0.050 120.528 120.570 -0.154 0.000 2.226 113 I HA -0.259 3.911 4.170 0.000 0.000 0.245 113 I C 1.311 177.367 176.117 -0.101 0.000 1.100 113 I CA 0.966 62.072 61.300 -0.322 0.000 1.374 113 I CB 0.022 37.486 38.000 -0.895 0.000 1.057 113 I HN 0.278 nan 8.210 nan 0.000 0.413 114 D N 0.948 121.322 120.400 -0.043 0.000 2.097 114 D HA -0.138 4.502 4.640 0.000 0.000 0.195 114 D C 2.249 178.651 176.300 0.170 0.000 0.989 114 D CA 1.646 55.677 54.000 0.051 0.000 0.827 114 D CB -0.726 40.114 40.800 0.068 0.000 0.966 114 D HN 0.398 nan 8.370 nan 0.000 0.456 115 G N -0.307 108.648 108.800 0.258 0.000 2.422 115 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 115 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 115 G C 1.591 176.811 174.900 0.533 0.000 1.146 115 G CA 0.561 45.934 45.100 0.454 0.000 0.769 115 G HN 0.235 nan 8.290 nan 0.000 0.547 116 Y N 1.340 121.847 120.300 0.344 0.000 2.128 116 Y HA -0.097 4.453 4.550 0.000 0.000 0.284 116 Y C 2.628 178.770 175.900 0.404 0.000 1.154 116 Y CA 1.212 59.544 58.100 0.388 0.000 1.149 116 Y CB -0.336 38.294 38.460 0.284 0.000 0.976 116 Y HN 0.191 nan 8.280 nan 0.000 0.505 117 I N -1.297 119.423 120.570 0.251 0.000 2.208 117 I HA -0.379 3.791 4.170 0.000 0.000 0.245 117 I C 2.104 178.354 176.117 0.222 0.000 1.097 117 I CA 1.760 63.158 61.300 0.163 0.000 1.363 117 I CB -0.624 37.465 38.000 0.148 0.000 1.051 117 I HN 0.210 nan 8.210 nan 0.000 0.413 118 Y N 1.804 122.164 120.300 0.100 0.000 2.207 118 Y HA -0.312 4.238 4.550 0.000 0.000 0.287 118 Y C 2.904 178.866 175.900 0.104 0.000 1.156 118 Y CA 2.053 60.165 58.100 0.020 0.000 1.182 118 Y CB -0.532 37.823 38.460 -0.175 0.000 0.979 118 Y HN 0.334 nan 8.280 nan 0.000 0.521 119 T N -4.249 110.474 114.554 0.282 0.000 2.995 119 T HA -0.197 4.154 4.350 0.000 0.000 0.269 119 T C 1.538 176.343 174.700 0.176 0.000 1.091 119 T CA 1.124 63.371 62.100 0.245 0.000 1.128 119 T CB -0.741 68.414 68.868 0.478 0.000 0.891 119 T HN 0.438 nan 8.240 nan 0.000 0.492 120 W N 2.212 123.544 121.300 0.053 0.000 2.658 120 W HA 0.153 4.813 4.660 0.000 0.000 0.263 120 W C 2.774 179.275 176.519 -0.031 0.000 1.274 120 W CA 1.080 58.435 57.345 0.016 0.000 1.343 120 W CB -0.034 29.319 29.460 -0.178 0.000 1.106 120 W HN 0.496 nan 8.180 nan 0.000 0.615 121 T N -4.104 110.507 114.554 0.097 0.000 3.038 121 T HA 0.132 4.483 4.350 0.000 0.000 0.244 121 T C 1.576 176.186 174.700 -0.150 0.000 1.016 121 T CA 0.584 62.681 62.100 -0.005 0.000 1.098 121 T CB 0.112 68.984 68.868 0.006 0.000 0.954 121 T HN -0.229 nan 8.240 nan 0.000 0.469 122 K N 0.494 120.668 120.400 -0.378 0.000 2.493 122 K HA 0.318 4.638 4.320 0.000 0.000 0.201 122 K C -0.021 176.308 176.600 -0.452 0.000 1.355 122 K CA 0.181 56.172 56.287 -0.495 0.000 0.953 122 K CB 0.371 32.361 32.500 -0.850 0.000 1.316 122 K HN 0.337 nan 8.250 nan 0.000 0.522 123 N N 1.164 119.563 118.700 -0.501 0.000 2.664 123 N HA 0.097 4.837 4.740 0.000 0.000 0.268 123 N C 0.202 175.694 175.510 -0.030 0.000 1.222 123 N CA -0.038 52.902 53.050 -0.184 0.000 0.805 123 N CB 1.310 39.775 38.487 -0.036 0.000 1.399 123 N HN -0.232 nan 8.380 nan 0.000 0.547 124 R N 2.793 123.236 120.500 -0.094 0.000 2.211 124 R HA 0.090 4.430 4.340 0.000 0.000 0.240 124 R C 0.861 177.080 176.300 -0.136 0.000 1.144 124 R CA 1.628 57.617 56.100 -0.184 0.000 0.992 124 R CB -0.029 30.080 30.300 -0.318 0.000 0.869 124 R HN 0.588 nan 8.270 nan 0.000 0.462 125 M N -0.654 118.935 119.600 -0.019 0.000 2.453 125 M HA 0.078 4.558 4.480 0.000 0.000 0.239 125 M C -0.293 176.053 176.300 0.078 0.000 1.151 125 M CA -0.345 54.942 55.300 -0.023 0.000 0.989 125 M CB -0.590 32.006 32.600 -0.007 0.000 1.548 125 M HN 0.184 nan 8.290 nan 0.000 0.479 126 W N 1.695 123.013 121.300 0.030 0.000 2.137 126 W HA 0.018 4.678 4.660 0.000 0.000 0.344 126 W C 1.043 177.602 176.519 0.067 0.000 1.286 126 W CA 0.536 57.954 57.345 0.120 0.000 1.240 126 W CB 0.885 30.547 29.460 0.336 0.000 1.141 126 W HN 0.301 nan 8.180 nan 0.000 0.579 127 R N 2.275 122.450 120.500 -0.542 0.000 2.302 127 R HA 0.093 4.433 4.340 0.000 0.000 0.187 127 R C 0.575 176.761 176.300 -0.191 0.000 0.904 127 R CA 0.058 55.965 56.100 -0.321 0.000 1.105 127 R CB 0.132 30.175 30.300 -0.428 0.000 1.239 127 R HN 0.310 nan 8.270 nan 0.000 0.620 128 K N 1.125 121.180 120.400 -0.574 0.000 2.233 128 K HA 0.083 4.403 4.320 0.000 0.000 0.239 128 K C 0.377 177.133 176.600 0.260 0.000 1.064 128 K CA 0.388 56.590 56.287 -0.142 0.000 0.884 128 K CB 0.388 32.745 32.500 -0.237 0.000 1.166 128 K HN 0.220 nan 8.250 nan 0.000 0.512 129 T N -1.092 113.610 114.554 0.247 0.000 2.729 129 T HA 0.200 4.550 4.350 0.000 0.000 0.298 129 T C 0.734 175.622 174.700 0.315 0.000 1.013 129 T CA -0.584 61.658 62.100 0.237 0.000 0.957 129 T CB 0.560 69.469 68.868 0.069 0.000 1.130 129 T HN 0.348 nan 8.240 nan 0.000 0.526 130 R N 0.583 121.152 120.500 0.114 0.000 2.652 130 R HA 0.274 4.614 4.340 0.000 0.000 0.372 130 R C 0.464 176.682 176.300 -0.137 0.000 1.104 130 R CA -0.263 55.825 56.100 -0.020 0.000 1.072 130 R CB -0.240 29.998 30.300 -0.102 0.000 1.367 130 R HN 0.844 nan 8.270 nan 0.000 0.577 131 S N 0.192 115.670 115.700 -0.370 0.000 2.603 131 S HA 0.266 4.736 4.470 0.000 0.000 0.268 131 S C 0.718 174.991 174.600 -0.545 0.000 1.317 131 S CA -0.511 57.026 58.200 -1.104 0.000 1.012 131 S CB 1.249 63.749 63.200 -1.166 0.000 0.926 131 S HN 0.258 nan 8.310 nan 0.000 0.539 132 T N 0.317 114.561 114.554 -0.518 0.000 2.882 132 T HA 0.449 4.799 4.350 0.000 0.000 0.287 132 T C -0.534 174.107 174.700 -0.097 0.000 1.014 132 T CA -0.952 61.067 62.100 -0.135 0.000 1.049 132 T CB 0.113 69.006 68.868 0.041 0.000 1.001 132 T HN 0.650 nan 8.240 nan 0.000 0.525 133 N N 0.638 119.314 118.700 -0.041 0.000 2.399 133 N HA 0.496 5.236 4.740 0.000 0.000 0.284 133 N C -0.498 175.002 175.510 -0.017 0.000 1.025 133 N CA -0.515 52.519 53.050 -0.026 0.000 0.885 133 N CB 1.976 40.417 38.487 -0.077 0.000 1.339 133 N HN 1.000 nan 8.380 nan 0.000 0.487 134 A N 0.555 123.377 122.820 0.004 0.000 2.531 134 A HA 0.444 4.764 4.320 0.000 0.000 0.236 134 A C 1.392 178.971 177.584 -0.008 0.000 1.062 134 A CA 0.973 53.014 52.037 0.007 0.000 0.760 134 A CB -0.420 18.593 19.000 0.020 0.000 0.995 134 A HN 1.019 nan 8.150 nan 0.000 0.501 135 G N 0.496 109.293 108.800 -0.006 0.000 2.189 135 G HA2 -0.119 3.841 3.960 0.000 0.000 0.267 135 G HA3 -0.119 3.841 3.960 0.000 0.000 0.267 135 G C 0.496 175.381 174.900 -0.024 0.000 0.975 135 G CA 1.344 46.436 45.100 -0.013 0.000 0.644 135 G HN 2.031 nan 8.290 nan 0.000 0.537 136 T N -2.100 112.436 114.554 -0.030 0.000 2.843 136 T HA 0.592 4.943 4.350 0.000 0.000 0.302 136 T C 1.346 176.030 174.700 -0.026 0.000 1.232 136 T CA 1.102 63.180 62.100 -0.037 0.000 1.009 136 T CB 1.165 69.991 68.868 -0.069 0.000 1.254 136 T HN 0.782 nan 8.240 nan 0.000 0.504 137 T N -0.599 113.944 114.554 -0.019 0.000 3.081 137 T HA 0.193 4.543 4.350 0.000 0.000 0.250 137 T C 0.999 175.696 174.700 -0.006 0.000 1.100 137 T CA -0.017 62.078 62.100 -0.008 0.000 1.038 137 T CB -0.768 68.100 68.868 0.000 0.000 0.962 137 T HN 0.562 nan 8.240 nan 0.000 0.516 138 c N 3.200 121.789 118.600 -0.018 0.000 2.648 138 c HA 0.445 5.015 4.570 0.000 0.000 0.419 138 c C 0.536 174.628 174.090 0.003 0.000 1.352 138 c CA -1.082 55.245 56.329 -0.003 0.000 1.816 138 c CB -1.172 41.306 42.510 -0.052 0.000 2.598 138 c HN 0.471 nan 8.230 nan 0.000 0.598 139 I N 2.937 123.558 120.570 0.085 0.000 2.525 139 I HA 0.668 4.839 4.170 0.000 0.000 0.301 139 I C 0.684 176.945 176.117 0.240 0.000 0.992 139 I CA 0.527 61.884 61.300 0.095 0.000 1.162 139 I CB 0.569 38.569 38.000 -0.000 0.000 1.332 139 I HN 1.012 nan 8.210 nan 0.000 0.458 140 G N 3.995 112.884 108.800 0.149 0.000 2.722 140 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 140 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 140 G C -0.581 174.451 174.900 0.220 0.000 1.282 140 G CA -0.853 44.366 45.100 0.198 0.000 0.817 140 G HN 0.698 nan 8.290 nan 0.000 0.605 141 T N 1.324 115.977 114.554 0.164 0.000 2.887 141 T HA 0.526 4.876 4.350 0.000 0.000 0.288 141 T C -0.531 174.223 174.700 0.090 0.000 1.021 141 T CA -0.388 61.801 62.100 0.148 0.000 1.000 141 T CB 1.859 70.721 68.868 -0.010 0.000 1.034 141 T HN 0.732 nan 8.240 nan 0.000 0.467 142 D N 3.231 123.686 120.400 0.090 0.000 2.336 142 D HA 0.175 4.815 4.640 0.000 0.000 0.249 142 D C -1.165 175.261 176.300 0.210 0.000 1.213 142 D CA -2.224 51.877 54.000 0.168 0.000 0.870 142 D CB 1.436 42.334 40.800 0.164 0.000 1.076 142 D HN 0.103 nan 8.370 nan 0.000 0.483 143 P HA -0.147 nan 4.420 nan 0.000 0.219 143 P C 0.724 178.340 177.300 0.527 0.000 1.146 143 P CA 0.674 63.889 63.100 0.192 0.000 0.808 143 P CB 0.398 32.066 31.700 -0.053 0.000 0.779 144 N N -0.362 118.712 118.700 0.624 0.000 2.362 144 N HA -0.004 4.736 4.740 0.000 0.000 0.204 144 N C 0.841 176.613 175.510 0.437 0.000 1.166 144 N CA 0.148 53.566 53.050 0.615 0.000 0.831 144 N CB -0.246 38.522 38.487 0.467 0.000 1.008 144 N HN -0.123 nan 8.380 nan 0.000 0.472 145 R N -0.996 119.726 120.500 0.370 0.000 2.549 145 R HA 0.231 4.571 4.340 0.000 0.000 0.361 145 R C 0.246 176.733 176.300 0.312 0.000 0.969 145 R CA -0.080 56.170 56.100 0.251 0.000 1.158 145 R CB -0.459 29.912 30.300 0.118 0.000 1.456 145 R HN 0.230 nan 8.270 nan 0.000 0.540 146 N N -0.059 118.830 118.700 0.315 0.000 2.187 146 N HA 0.133 4.873 4.740 0.000 0.000 0.212 146 N C -0.666 174.755 175.510 -0.149 0.000 1.152 146 N CA -0.025 53.104 53.050 0.132 0.000 0.872 146 N CB 0.484 38.921 38.487 -0.083 0.000 1.025 146 N HN -0.113 nan 8.380 nan 0.000 0.514 147 F N 0.777 120.785 119.950 0.098 0.000 2.378 147 F HA 0.208 4.735 4.527 0.000 0.000 0.325 147 F C 1.110 176.924 175.800 0.023 0.000 1.097 147 F CA -0.663 57.294 58.000 -0.073 0.000 1.079 147 F CB 0.746 39.737 39.000 -0.015 0.000 1.240 147 F HN -0.147 nan 8.300 nan 0.000 0.519 148 D N 2.349 122.788 120.400 0.064 0.000 2.688 148 D HA 0.304 4.944 4.640 0.000 0.000 0.228 148 D C -0.765 175.735 176.300 0.334 0.000 1.116 148 D CA 0.305 54.402 54.000 0.161 0.000 1.023 148 D CB -0.147 40.708 40.800 0.091 0.000 1.100 148 D HN 0.500 nan 8.370 nan 0.000 0.487 149 A N 0.431 123.393 122.820 0.237 0.000 2.763 149 A HA 0.549 4.869 4.320 0.000 0.000 0.325 149 A C 1.026 178.328 177.584 -0.470 0.000 1.209 149 A CA -0.240 51.775 52.037 -0.037 0.000 0.764 149 A CB 0.572 19.720 19.000 0.247 0.000 1.120 149 A HN 0.266 nan 8.150 nan 0.000 0.463 150 G N 0.723 109.178 108.800 -0.576 0.000 2.305 150 G HA2 -0.286 3.674 3.960 0.000 0.000 0.287 150 G HA3 -0.286 3.674 3.960 0.000 0.000 0.287 150 G C 0.263 175.091 174.900 -0.121 0.000 1.036 150 G CA 0.460 45.291 45.100 -0.449 0.000 0.887 150 G HN 1.622 nan 8.290 nan 0.000 0.505 151 W N -0.984 120.228 121.300 -0.147 0.000 2.550 151 W HA 0.180 4.840 4.660 0.000 0.000 0.339 151 W C 1.409 177.893 176.519 -0.060 0.000 1.174 151 W CA 0.814 58.114 57.345 -0.076 0.000 1.243 151 W CB -0.224 29.195 29.460 -0.069 0.000 1.172 151 W HN 1.032 nan 8.180 nan 0.000 0.566 152 c N 5.034 123.053 118.600 -0.968 0.000 4.184 152 c HA -0.316 4.254 4.570 0.000 0.000 0.295 152 c C 2.027 175.824 174.090 -0.488 0.000 1.477 152 c CA 2.001 57.752 56.329 -0.964 0.000 2.037 152 c CB -2.503 38.928 42.510 -1.800 0.000 1.282 152 c HN 0.925 nan 8.230 nan 0.000 0.783 153 T N -4.218 110.170 114.554 -0.275 0.000 3.057 153 T HA 0.338 4.688 4.350 0.000 0.000 0.254 153 T C 0.566 175.206 174.700 -0.101 0.000 1.094 153 T CA 1.187 63.197 62.100 -0.149 0.000 1.088 153 T CB 0.457 69.281 68.868 -0.073 0.000 0.934 153 T HN 0.863 nan 8.240 nan 0.000 0.497 154 T N -0.887 113.607 114.554 -0.101 0.000 2.893 154 T HA 0.470 4.820 4.350 0.000 0.000 0.337 154 T C 0.456 175.106 174.700 -0.083 0.000 1.587 154 T CA 0.261 62.319 62.100 -0.070 0.000 1.066 154 T CB 0.856 69.712 68.868 -0.021 0.000 1.414 154 T HN 0.805 nan 8.240 nan 0.000 0.488 155 G N 1.318 110.054 108.800 -0.105 0.000 2.269 155 G HA2 0.122 4.082 3.960 0.000 0.000 0.277 155 G HA3 0.122 4.082 3.960 0.000 0.000 0.277 155 G C 0.201 175.010 174.900 -0.153 0.000 1.008 155 G CA 0.537 45.540 45.100 -0.162 0.000 0.774 155 G HN 1.437 nan 8.290 nan 0.000 0.511 156 A N -1.090 121.646 122.820 -0.140 0.000 2.455 156 A HA 0.851 5.171 4.320 0.000 0.000 0.300 156 A C -0.063 177.442 177.584 -0.132 0.000 1.040 156 A CA 0.576 52.530 52.037 -0.139 0.000 0.697 156 A CB 1.674 20.555 19.000 -0.198 0.000 1.265 156 A HN 1.469 nan 8.150 nan 0.000 0.407 157 S N 0.431 116.089 115.700 -0.070 0.000 2.541 157 S HA 0.483 4.953 4.470 0.000 0.000 0.283 157 S C 1.206 175.856 174.600 0.083 0.000 1.196 157 S CA 0.325 58.518 58.200 -0.012 0.000 1.062 157 S CB 0.724 63.933 63.200 0.016 0.000 1.009 157 S HN 1.295 nan 8.310 nan 0.000 0.502 158 T N 0.336 114.931 114.554 0.067 0.000 3.107 158 T HA 0.161 4.511 4.350 0.000 0.000 0.249 158 T C 0.143 174.949 174.700 0.176 0.000 1.096 158 T CA -0.220 61.980 62.100 0.165 0.000 1.012 158 T CB -0.193 68.700 68.868 0.043 0.000 0.977 158 T HN 0.502 nan 8.240 nan 0.000 0.527 159 D N 3.003 123.440 120.400 0.062 0.000 2.313 159 D HA 0.222 4.862 4.640 0.000 0.000 0.239 159 D C -1.303 174.774 176.300 -0.372 0.000 1.142 159 D CA -2.594 51.334 54.000 -0.119 0.000 0.847 159 D CB 2.003 42.756 40.800 -0.078 0.000 1.082 159 D HN 0.012 nan 8.370 nan 0.000 0.480 160 P HA -0.116 nan 4.420 nan 0.000 0.221 160 P C 1.054 178.088 177.300 -0.443 0.000 1.145 160 P CA 0.615 62.989 63.100 -1.210 0.000 0.795 160 P CB 0.173 31.351 31.700 -0.869 0.000 0.775 161 c N -0.862 117.587 118.600 -0.251 0.000 2.539 161 c HA 0.132 4.702 4.570 0.000 0.000 0.268 161 c C 0.978 175.020 174.090 -0.080 0.000 1.395 161 c CA -0.106 56.156 56.329 -0.112 0.000 1.757 161 c CB -1.379 41.084 42.510 -0.078 0.000 1.851 161 c HN 0.212 nan 8.230 nan 0.000 0.545 162 D N 1.114 121.468 120.400 -0.078 0.000 2.304 162 D HA 0.089 4.729 4.640 0.000 0.000 0.247 162 D C 1.066 177.335 176.300 -0.052 0.000 1.089 162 D CA -0.084 53.886 54.000 -0.051 0.000 0.910 162 D CB 0.496 41.279 40.800 -0.029 0.000 1.199 162 D HN 0.195 nan 8.370 nan 0.000 0.426 163 E N 0.016 120.158 120.200 -0.098 0.000 2.333 163 E HA -0.094 4.256 4.350 0.000 0.000 0.198 163 E C 1.018 177.563 176.600 -0.090 0.000 1.007 163 E CA 0.916 57.224 56.400 -0.155 0.000 0.845 163 E CB -0.060 29.535 29.700 -0.176 0.000 0.766 163 E HN 0.505 nan 8.360 nan 0.000 0.507 164 T N -2.161 112.372 114.554 -0.034 0.000 3.248 164 T HA 0.054 4.404 4.350 0.000 0.000 0.271 164 T C 0.217 174.949 174.700 0.053 0.000 1.005 164 T CA -0.706 61.391 62.100 -0.004 0.000 0.902 164 T CB -0.663 68.172 68.868 -0.056 0.000 1.102 164 T HN -0.059 nan 8.240 nan 0.000 0.548 165 Y N 2.582 122.853 120.300 -0.047 0.000 2.729 165 Y HA 0.191 4.741 4.550 0.000 0.000 0.331 165 Y C 1.606 177.519 175.900 0.022 0.000 1.208 165 Y CA -1.641 56.443 58.100 -0.028 0.000 1.521 165 Y CB 0.160 38.606 38.460 -0.024 0.000 1.233 165 Y HN 0.552 nan 8.280 nan 0.000 0.539 166 c N 4.394 122.772 118.600 -0.370 0.000 2.522 166 c HA 0.575 5.145 4.570 0.000 0.000 0.271 166 c C 1.154 175.092 174.090 -0.252 0.000 1.425 166 c CA 0.057 56.224 56.329 -0.271 0.000 1.751 166 c CB -1.707 40.556 42.510 -0.410 0.000 1.775 166 c HN 1.428 nan 8.230 nan 0.000 0.557 167 G N 0.779 108.881 108.800 -1.162 0.000 2.710 167 G HA2 -0.031 3.930 3.960 0.000 0.000 0.668 167 G HA3 -0.031 3.930 3.960 0.000 0.000 0.668 167 G C 0.492 175.266 174.900 -0.210 0.000 1.320 167 G CA 0.343 44.981 45.100 -0.770 0.000 0.860 167 G HN 1.203 nan 8.290 nan 0.000 0.538 168 S N -0.681 115.031 115.700 0.020 0.000 2.461 168 S HA 0.597 5.067 4.470 0.000 0.000 0.228 168 S C 1.083 175.735 174.600 0.086 0.000 1.005 168 S CA 1.750 60.039 58.200 0.148 0.000 0.942 168 S CB 0.147 63.405 63.200 0.097 0.000 0.776 168 S HN 2.495 nan 8.310 nan 0.000 0.514 169 A N 0.129 122.811 122.820 -0.230 0.000 2.586 169 A HA 0.768 5.088 4.320 0.000 0.000 0.291 169 A C -0.685 176.082 177.584 -1.361 0.000 1.062 169 A CA -0.543 50.953 52.037 -0.902 0.000 0.666 169 A CB 0.157 18.862 19.000 -0.492 0.000 1.281 169 A HN 0.946 nan 8.150 nan 0.000 0.421 170 A N 0.303 121.969 122.820 -1.923 0.000 2.520 170 A HA 0.512 4.832 4.320 0.000 0.000 0.245 170 A C 0.637 177.747 177.584 -0.791 0.000 1.072 170 A CA 1.042 52.200 52.037 -1.465 0.000 0.761 170 A CB -0.754 17.628 19.000 -1.029 0.000 1.004 170 A HN 1.433 nan 8.150 nan 0.000 0.499 171 E N 0.944 120.740 120.200 -0.672 0.000 2.971 171 E HA -0.261 4.089 4.350 0.000 0.000 0.278 171 E C 1.235 177.597 176.600 -0.396 0.000 1.009 171 E CA 0.766 56.833 56.400 -0.555 0.000 0.862 171 E CB -2.116 27.275 29.700 -0.514 0.000 1.436 171 E HN 1.052 nan 8.360 nan 0.000 0.434 172 S N -0.383 115.096 115.700 -0.367 0.000 2.419 172 S HA -0.135 4.335 4.470 0.000 0.000 0.233 172 S C 0.851 175.340 174.600 -0.185 0.000 1.016 172 S CA 0.720 58.773 58.200 -0.245 0.000 0.974 172 S CB 0.145 63.220 63.200 -0.207 0.000 0.786 172 S HN 0.193 nan 8.310 nan 0.000 0.492 173 E N 1.759 121.831 120.200 -0.213 0.000 2.338 173 E HA 0.257 4.607 4.350 0.000 0.000 0.272 173 E C 0.622 177.130 176.600 -0.153 0.000 1.029 173 E CA -0.175 56.127 56.400 -0.164 0.000 0.872 173 E CB 0.812 30.407 29.700 -0.176 0.000 1.015 173 E HN 0.401 nan 8.360 nan 0.000 0.417 174 K N 1.999 122.356 120.400 -0.071 0.000 2.103 174 K HA -0.205 4.115 4.320 0.000 0.000 0.207 174 K C 1.456 177.995 176.600 -0.103 0.000 1.048 174 K CA 1.420 57.668 56.287 -0.064 0.000 0.930 174 K CB 0.125 32.627 32.500 0.002 0.000 0.716 174 K HN 0.317 nan 8.250 nan 0.000 0.444 175 E N -0.020 120.111 120.200 -0.115 0.000 2.031 175 E HA -0.169 4.181 4.350 0.000 0.000 0.193 175 E C 2.182 178.673 176.600 -0.182 0.000 0.994 175 E CA 2.089 58.406 56.400 -0.140 0.000 0.800 175 E CB -0.592 29.012 29.700 -0.160 0.000 0.752 175 E HN 0.471 nan 8.360 nan 0.000 0.447 176 T N -0.574 113.808 114.554 -0.285 0.000 2.777 176 T HA -0.158 4.193 4.350 0.000 0.000 0.266 176 T C 1.905 176.323 174.700 -0.470 0.000 1.040 176 T CA 1.463 63.277 62.100 -0.477 0.000 1.141 176 T CB -0.205 68.172 68.868 -0.818 0.000 0.868 176 T HN -0.009 nan 8.240 nan 0.000 0.444 177 K N 2.460 122.638 120.400 -0.371 0.000 2.057 177 K HA 0.166 4.486 4.320 0.000 0.000 0.207 177 K C 2.413 178.913 176.600 -0.166 0.000 1.049 177 K CA 1.554 57.668 56.287 -0.289 0.000 0.931 177 K CB -1.095 31.272 32.500 -0.222 0.000 0.714 177 K HN 0.415 nan 8.250 nan 0.000 0.440 178 A N 0.698 123.453 122.820 -0.108 0.000 1.902 178 A HA -0.096 4.224 4.320 0.000 0.000 0.217 178 A C 2.106 179.715 177.584 0.042 0.000 1.181 178 A CA 1.618 53.641 52.037 -0.024 0.000 0.623 178 A CB -0.764 18.222 19.000 -0.022 0.000 0.818 178 A HN 0.383 nan 8.150 nan 0.000 0.443 179 L N -0.171 121.072 121.223 0.034 0.000 2.027 179 L HA -0.004 4.336 4.340 0.000 0.000 0.206 179 L C 2.652 179.573 176.870 0.086 0.000 1.074 179 L CA 2.279 57.198 54.840 0.132 0.000 0.745 179 L CB -1.185 41.014 42.059 0.234 0.000 0.898 179 L HN 0.337 nan 8.230 nan 0.000 0.433 180 A N -0.738 122.030 122.820 -0.087 0.000 1.908 180 A HA -0.231 4.089 4.320 0.000 0.000 0.218 180 A C 2.021 179.611 177.584 0.009 0.000 1.181 180 A CA 1.897 53.746 52.037 -0.313 0.000 0.627 180 A CB -0.904 17.677 19.000 -0.699 0.000 0.818 180 A HN 0.536 nan 8.150 nan 0.000 0.445 181 D N -1.086 119.312 120.400 -0.003 0.000 2.092 181 D HA -0.155 4.485 4.640 0.000 0.000 0.193 181 D C 1.635 177.983 176.300 0.079 0.000 0.994 181 D CA 1.434 55.459 54.000 0.042 0.000 0.828 181 D CB -0.507 40.309 40.800 0.027 0.000 0.963 181 D HN 0.453 nan 8.370 nan 0.000 0.450 182 F N 1.256 121.210 119.950 0.008 0.000 2.095 182 F HA -0.169 4.358 4.527 0.000 0.000 0.298 182 F C 2.253 178.050 175.800 -0.006 0.000 1.104 182 F CA 1.291 59.294 58.000 0.006 0.000 1.232 182 F CB -0.312 38.706 39.000 0.031 0.000 0.987 182 F HN -0.101 nan 8.300 nan 0.000 0.475 183 I N 0.037 120.649 120.570 0.070 0.000 2.226 183 I HA -0.296 3.875 4.170 0.000 0.000 0.245 183 I C 2.543 178.652 176.117 -0.014 0.000 1.100 183 I CA 1.312 62.614 61.300 0.003 0.000 1.374 183 I CB -0.482 37.602 38.000 0.139 0.000 1.057 183 I HN 0.097 nan 8.210 nan 0.000 0.413 184 R N 0.628 121.193 120.500 0.108 0.000 2.120 184 R HA -0.115 4.225 4.340 0.000 0.000 0.234 184 R C 1.561 177.831 176.300 -0.051 0.000 1.123 184 R CA 1.108 57.246 56.100 0.064 0.000 0.975 184 R CB -0.291 30.093 30.300 0.140 0.000 0.866 184 R HN 0.425 nan 8.270 nan 0.000 0.446 185 N N 0.472 119.095 118.700 -0.129 0.000 2.398 185 N HA -0.008 4.732 4.740 0.000 0.000 0.188 185 N C -0.420 174.949 175.510 -0.235 0.000 1.122 185 N CA 0.482 53.431 53.050 -0.168 0.000 0.866 185 N CB 0.290 38.678 38.487 -0.166 0.000 0.970 185 N HN 0.159 nan 8.380 nan 0.000 0.462 186 N N 0.405 118.930 118.700 -0.292 0.000 2.617 186 N HA 0.037 4.777 4.740 0.000 0.000 0.263 186 N C 0.458 175.909 175.510 -0.097 0.000 1.074 186 N CA 0.115 53.020 53.050 -0.242 0.000 0.841 186 N CB 1.655 39.858 38.487 -0.474 0.000 1.221 186 N HN -0.015 nan 8.380 nan 0.000 0.529 187 S N 1.198 116.886 115.700 -0.020 0.000 2.220 187 S HA -0.389 4.081 4.470 0.000 0.000 0.222 187 S C 1.774 176.392 174.600 0.030 0.000 1.257 187 S CA 2.414 60.614 58.200 -0.000 0.000 1.822 187 S CB -1.366 61.835 63.200 0.000 0.000 2.557 187 S HN 0.619 nan 8.310 nan 0.000 0.609 188 S N 2.418 118.152 115.700 0.057 0.000 2.425 188 S HA 0.358 4.828 4.470 0.000 0.000 0.225 188 S C 0.859 175.542 174.600 0.139 0.000 1.024 188 S CA 0.337 58.597 58.200 0.100 0.000 0.951 188 S CB -0.706 62.578 63.200 0.140 0.000 0.796 188 S HN 0.733 nan 8.310 nan 0.000 0.498 189 I N 2.816 123.481 120.570 0.158 0.000 2.494 189 I HA 0.133 4.303 4.170 0.000 0.000 0.289 189 I C 0.959 177.175 176.117 0.165 0.000 1.106 189 I CA -0.316 61.114 61.300 0.216 0.000 1.369 189 I CB 0.716 38.868 38.000 0.252 0.000 1.410 189 I HN 0.128 nan 8.210 nan 0.000 0.523 190 K N 5.113 125.631 120.400 0.196 0.000 2.354 190 K HA 0.416 4.736 4.320 0.000 0.000 0.194 190 K C 0.217 177.003 176.600 0.309 0.000 1.045 190 K CA 0.211 56.626 56.287 0.212 0.000 1.026 190 K CB 0.828 33.447 32.500 0.197 0.000 0.866 190 K HN 0.650 nan 8.250 nan 0.000 0.530 191 A N 0.579 123.593 122.820 0.323 0.000 2.549 191 A HA 0.586 4.906 4.320 0.000 0.000 0.297 191 A C -2.071 175.779 177.584 0.443 0.000 1.061 191 A CA -0.657 51.615 52.037 0.391 0.000 0.690 191 A CB 1.226 20.456 19.000 0.382 0.000 1.287 191 A HN 0.131 nan 8.150 nan 0.000 0.402 192 Y N 1.794 122.277 120.300 0.306 0.000 2.338 192 Y HA 0.709 5.259 4.550 0.000 0.000 0.333 192 Y C -1.569 174.546 175.900 0.359 0.000 0.968 192 Y CA -1.026 57.273 58.100 0.332 0.000 1.123 192 Y CB 1.427 40.016 38.460 0.216 0.000 1.165 192 Y HN 0.599 nan 8.280 nan 0.000 0.452 193 L N 6.107 127.187 121.223 -0.239 0.000 2.376 193 L HA 0.519 4.859 4.340 0.000 0.000 0.275 193 L C -0.414 176.261 176.870 -0.325 0.000 0.987 193 L CA -0.813 53.971 54.840 -0.094 0.000 0.828 193 L CB 2.181 44.267 42.059 0.044 0.000 1.249 193 L HN 0.628 nan 8.230 nan 0.000 0.409 194 T N 4.441 118.900 114.554 -0.158 0.000 2.815 194 T HA 0.547 4.897 4.350 0.000 0.000 0.289 194 T C -0.353 174.448 174.700 0.168 0.000 1.000 194 T CA -0.490 61.560 62.100 -0.083 0.000 0.958 194 T CB 0.375 69.174 68.868 -0.115 0.000 0.944 194 T HN 0.236 nan 8.240 nan 0.000 0.442 195 I N 6.485 127.094 120.570 0.066 0.000 2.342 195 I HA 0.421 4.591 4.170 0.000 0.000 0.291 195 I C 0.740 176.858 176.117 0.001 0.000 1.010 195 I CA -0.377 60.995 61.300 0.119 0.000 1.308 195 I CB 0.389 38.440 38.000 0.085 0.000 1.400 195 I HN 0.690 nan 8.210 nan 0.000 0.488 196 H N 3.301 122.489 119.070 0.197 0.000 2.941 196 H HA 0.652 5.208 4.556 0.000 0.000 0.344 196 H C -0.520 174.971 175.328 0.272 0.000 1.235 196 H CA -0.666 55.530 56.048 0.246 0.000 1.149 196 H CB 2.577 32.473 29.762 0.222 0.000 1.885 196 H HN 0.617 nan 8.280 nan 0.000 0.558 197 S N 0.136 116.118 115.700 0.469 0.000 2.579 197 S HA 0.570 5.040 4.470 0.000 0.000 0.272 197 S C -1.419 173.408 174.600 0.378 0.000 1.141 197 S CA -0.818 57.620 58.200 0.397 0.000 0.843 197 S CB 1.966 65.425 63.200 0.431 0.000 1.122 197 S HN 0.622 nan 8.310 nan 0.000 0.468 198 Y N -1.090 119.221 120.300 0.018 0.000 2.753 198 Y HA 0.930 5.480 4.550 0.000 0.000 0.324 198 Y C 0.937 176.774 175.900 -0.106 0.000 1.147 198 Y CA -0.777 57.290 58.100 -0.056 0.000 1.173 198 Y CB 1.078 39.438 38.460 -0.167 0.000 1.361 198 Y HN 0.800 nan 8.280 nan 0.000 0.545 199 S N -1.858 113.816 115.700 -0.044 0.000 3.220 199 S HA -0.146 4.324 4.470 0.000 0.000 0.182 199 S C -0.656 173.785 174.600 -0.265 0.000 0.843 199 S CA 0.212 58.305 58.200 -0.179 0.000 0.980 199 S CB -1.063 61.962 63.200 -0.292 0.000 0.844 199 S HN 0.833 nan 8.310 nan 0.000 0.645 200 Q N 0.221 119.765 119.800 -0.428 0.000 2.444 200 Q HA -0.129 4.211 4.340 0.000 0.000 0.343 200 Q C -0.710 174.680 176.000 -1.017 0.000 1.458 200 Q CA 1.269 56.383 55.803 -1.149 0.000 0.903 200 Q CB -1.294 26.950 28.738 -0.825 0.000 1.127 200 Q HN 0.673 nan 8.270 nan 0.000 0.344 201 M N 0.949 120.193 119.600 -0.593 0.000 2.569 201 M HA 0.625 5.105 4.480 0.000 0.000 0.279 201 M C -0.863 175.448 176.300 0.017 0.000 1.253 201 M CA -0.739 54.475 55.300 -0.144 0.000 0.867 201 M CB 2.228 34.731 32.600 -0.162 0.000 1.727 201 M HN 0.187 nan 8.290 nan 0.000 0.467 202 I N 3.085 123.654 120.570 -0.001 0.000 2.439 202 I HA 0.455 4.626 4.170 0.000 0.000 0.283 202 I C -1.410 174.701 176.117 -0.010 0.000 1.023 202 I CA -0.521 60.639 61.300 -0.233 0.000 1.100 202 I CB 1.393 39.120 38.000 -0.456 0.000 1.238 202 I HN 0.469 nan 8.210 nan 0.000 0.445 203 L N 7.115 128.332 121.223 -0.010 0.000 2.330 203 L HA 0.612 4.952 4.340 0.000 0.000 0.271 203 L C -0.708 176.242 176.870 0.133 0.000 1.013 203 L CA -0.697 54.125 54.840 -0.031 0.000 0.816 203 L CB 1.378 43.346 42.059 -0.152 0.000 1.287 203 L HN 0.433 nan 8.230 nan 0.000 0.435 204 Y N -0.640 119.643 120.300 -0.028 0.000 2.638 204 Y HA 0.803 5.353 4.550 0.000 0.000 0.339 204 Y C -2.875 172.850 175.900 -0.291 0.000 1.084 204 Y CA -3.479 54.507 58.100 -0.191 0.000 1.068 204 Y CB 0.270 38.572 38.460 -0.263 0.000 1.294 204 Y HN 0.288 nan 8.280 nan 0.000 0.480 205 P HA 0.018 nan 4.420 nan 0.000 0.269 205 P C -1.445 175.563 177.300 -0.486 0.000 1.211 205 P CA 0.583 63.342 63.100 -0.568 0.000 0.781 205 P CB 0.232 31.223 31.700 -1.182 0.000 0.877 206 Y N -0.239 119.879 120.300 -0.302 0.000 2.446 206 Y HA 0.293 4.843 4.550 0.000 0.000 0.338 206 Y C 1.575 177.281 175.900 -0.322 0.000 1.055 206 Y CA 0.259 58.147 58.100 -0.353 0.000 1.101 206 Y CB 1.719 39.879 38.460 -0.500 0.000 1.221 206 Y HN 0.259 nan 8.280 nan 0.000 0.460 207 S N 0.544 116.214 115.700 -0.049 0.000 2.499 207 S HA -0.086 4.384 4.470 0.000 0.000 0.225 207 S C 1.464 176.045 174.600 -0.031 0.000 1.050 207 S CA 0.190 58.353 58.200 -0.063 0.000 0.928 207 S CB -0.145 63.065 63.200 0.016 0.000 0.803 207 S HN 0.800 nan 8.310 nan 0.000 0.506 208 Y N 1.288 121.602 120.300 0.023 0.000 2.516 208 Y HA 0.361 4.911 4.550 0.000 0.000 0.291 208 Y C 0.377 176.228 175.900 -0.082 0.000 1.131 208 Y CA 0.203 58.292 58.100 -0.017 0.000 1.281 208 Y CB -0.038 38.443 38.460 0.036 0.000 1.013 208 Y HN 0.028 nan 8.280 nan 0.000 0.554 209 D N -1.618 118.568 120.400 -0.357 0.000 2.596 209 D HA 0.118 4.758 4.640 0.000 0.000 0.234 209 D C -0.739 175.401 176.300 -0.266 0.000 1.181 209 D CA -0.801 53.028 54.000 -0.285 0.000 0.856 209 D CB 1.254 41.774 40.800 -0.467 0.000 1.498 209 D HN 0.048 nan 8.370 nan 0.000 0.446 210 Y N 0.826 121.064 120.300 -0.103 0.000 2.544 210 Y HA -0.010 4.540 4.550 0.000 0.000 0.286 210 Y C 1.202 177.068 175.900 -0.057 0.000 1.141 210 Y CA 0.181 58.242 58.100 -0.066 0.000 1.299 210 Y CB 0.353 38.787 38.460 -0.043 0.000 1.030 210 Y HN 0.192 nan 8.280 nan 0.000 0.543 211 K N 1.148 121.573 120.400 0.042 0.000 2.469 211 K HA 0.109 4.429 4.320 0.000 0.000 0.274 211 K C -0.727 175.943 176.600 0.116 0.000 0.983 211 K CA 0.026 56.330 56.287 0.028 0.000 0.974 211 K CB 0.571 33.025 32.500 -0.077 0.000 0.913 211 K HN 0.130 nan 8.250 nan 0.000 0.493 212 L N 3.329 124.628 121.223 0.127 0.000 2.325 212 L HA 0.380 4.720 4.340 0.000 0.000 0.279 212 L C -1.805 175.166 176.870 0.168 0.000 1.054 212 L CA -2.566 52.356 54.840 0.137 0.000 0.804 212 L CB 1.306 43.419 42.059 0.090 0.000 1.200 212 L HN 0.694 nan 8.230 nan 0.000 0.436 213 P HA -0.013 nan 4.420 nan 0.000 0.272 213 P C 0.288 177.631 177.300 0.072 0.000 1.223 213 P CA -0.280 62.827 63.100 0.011 0.000 0.784 213 P CB 0.870 32.209 31.700 -0.603 0.000 0.923 214 E N 3.344 123.634 120.200 0.150 0.000 2.147 214 E HA -0.247 4.103 4.350 0.000 0.000 0.199 214 E C 0.653 177.289 176.600 0.062 0.000 1.005 214 E CA 2.090 58.553 56.400 0.104 0.000 0.810 214 E CB -0.496 29.270 29.700 0.109 0.000 0.736 214 E HN 0.723 nan 8.360 nan 0.000 0.460 215 N N -0.415 118.315 118.700 0.051 0.000 2.320 215 N HA 0.009 4.750 4.740 0.000 0.000 0.237 215 N C 1.034 176.501 175.510 -0.072 0.000 1.129 215 N CA 0.354 53.402 53.050 -0.004 0.000 0.854 215 N CB -0.322 38.152 38.487 -0.020 0.000 1.083 215 N HN 0.170 nan 8.380 nan 0.000 0.504 216 N N 0.994 119.660 118.700 -0.056 0.000 2.149 216 N HA -0.232 4.508 4.740 0.000 0.000 0.188 216 N C 1.804 177.271 175.510 -0.072 0.000 1.019 216 N CA 1.327 54.337 53.050 -0.066 0.000 0.857 216 N CB -0.108 38.425 38.487 0.076 0.000 0.997 216 N HN 0.296 nan 8.380 nan 0.000 0.426 217 A N 0.670 123.481 122.820 -0.014 0.000 1.898 217 A HA -0.199 4.121 4.320 0.000 0.000 0.216 217 A C 2.211 179.776 177.584 -0.032 0.000 1.181 217 A CA 1.543 53.582 52.037 0.003 0.000 0.620 217 A CB -0.901 18.116 19.000 0.029 0.000 0.819 217 A HN 0.614 nan 8.150 nan 0.000 0.442 218 E N -0.052 120.128 120.200 -0.033 0.000 2.077 218 E HA -0.155 4.196 4.350 0.000 0.000 0.193 218 E C 1.919 178.449 176.600 -0.118 0.000 0.989 218 E CA 1.035 57.422 56.400 -0.021 0.000 0.800 218 E CB -0.205 29.526 29.700 0.052 0.000 0.746 218 E HN 0.623 nan 8.360 nan 0.000 0.452 219 L N 1.163 122.248 121.223 -0.230 0.000 2.093 219 L HA -0.162 4.178 4.340 0.000 0.000 0.208 219 L C 2.744 179.307 176.870 -0.511 0.000 1.085 219 L CA 1.077 55.664 54.840 -0.422 0.000 0.755 219 L CB -0.675 40.875 42.059 -0.848 0.000 0.904 219 L HN 0.327 nan 8.230 nan 0.000 0.435 220 N N 0.385 118.835 118.700 -0.417 0.000 2.188 220 N HA -0.189 4.552 4.740 0.000 0.000 0.184 220 N C 1.497 176.956 175.510 -0.086 0.000 1.018 220 N CA 1.214 54.229 53.050 -0.058 0.000 0.858 220 N CB 0.047 38.637 38.487 0.171 0.000 0.989 220 N HN 0.340 nan 8.380 nan 0.000 0.426 221 N N 1.192 119.827 118.700 -0.108 0.000 2.188 221 N HA -0.120 4.621 4.740 0.000 0.000 0.184 221 N C 1.714 177.096 175.510 -0.212 0.000 1.018 221 N CA 0.393 53.373 53.050 -0.117 0.000 0.858 221 N CB -0.491 37.968 38.487 -0.047 0.000 0.989 221 N HN 0.257 nan 8.380 nan 0.000 0.426 222 L N 1.086 122.153 121.223 -0.260 0.000 2.056 222 L HA 0.070 4.410 4.340 0.000 0.000 0.207 222 L C 2.032 178.673 176.870 -0.382 0.000 1.078 222 L CA 1.357 55.996 54.840 -0.334 0.000 0.749 222 L CB -1.006 40.780 42.059 -0.454 0.000 0.901 222 L HN 0.099 nan 8.230 nan 0.000 0.433 223 A N -0.343 122.240 122.820 -0.395 0.000 1.877 223 A HA -0.257 4.063 4.320 0.000 0.000 0.216 223 A C 2.452 179.554 177.584 -0.803 0.000 1.186 223 A CA 1.938 53.665 52.037 -0.516 0.000 0.620 223 A CB -0.685 18.200 19.000 -0.193 0.000 0.822 223 A HN 0.501 nan 8.150 nan 0.000 0.443 224 K N -0.190 119.603 120.400 -1.012 0.000 2.044 224 K HA -0.173 4.147 4.320 0.000 0.000 0.210 224 K C 2.118 178.395 176.600 -0.538 0.000 1.049 224 K CA 1.547 57.249 56.287 -0.974 0.000 0.927 224 K CB -0.377 31.802 32.500 -0.535 0.000 0.713 224 K HN 0.356 nan 8.250 nan 0.000 0.443 225 A N 0.874 123.414 122.820 -0.466 0.000 1.933 225 A HA -0.061 4.259 4.320 0.000 0.000 0.218 225 A C 2.307 179.403 177.584 -0.814 0.000 1.175 225 A CA 1.780 53.495 52.037 -0.537 0.000 0.628 225 A CB -0.677 18.067 19.000 -0.427 0.000 0.814 225 A HN 0.522 nan 8.150 nan 0.000 0.444 226 A N 0.009 122.404 122.820 -0.708 0.000 1.898 226 A HA 0.005 4.325 4.320 0.000 0.000 0.216 226 A C 2.313 179.646 177.584 -0.417 0.000 1.181 226 A CA 2.087 53.785 52.037 -0.564 0.000 0.620 226 A CB -1.191 17.580 19.000 -0.382 0.000 0.819 226 A HN 1.134 nan 8.150 nan 0.000 0.442 227 V N -1.387 118.302 119.914 -0.376 0.000 2.515 227 V HA -0.167 3.953 4.120 0.000 0.000 0.250 227 V C 2.249 178.224 176.094 -0.200 0.000 1.058 227 V CA 2.520 64.675 62.300 -0.243 0.000 1.064 227 V CB -0.914 30.876 31.823 -0.055 0.000 0.675 227 V HN 0.473 nan 8.190 nan 0.000 0.461 228 K N 0.694 120.949 120.400 -0.241 0.000 2.002 228 K HA -0.179 4.141 4.320 0.000 0.000 0.209 228 K C 2.257 178.742 176.600 -0.191 0.000 1.048 228 K CA 1.970 58.145 56.287 -0.187 0.000 0.930 228 K CB -0.539 31.834 32.500 -0.211 0.000 0.714 228 K HN 0.450 nan 8.250 nan 0.000 0.438 229 E N 0.719 120.751 120.200 -0.281 0.000 2.038 229 E HA -0.208 4.142 4.350 0.000 0.000 0.195 229 E C 2.065 178.578 176.600 -0.145 0.000 1.000 229 E CA 1.428 57.707 56.400 -0.202 0.000 0.803 229 E CB -0.487 29.077 29.700 -0.228 0.000 0.750 229 E HN 0.423 nan 8.360 nan 0.000 0.448 230 L N 0.297 121.410 121.223 -0.184 0.000 2.043 230 L HA -0.209 4.131 4.340 0.000 0.000 0.212 230 L C 2.178 178.979 176.870 -0.116 0.000 1.075 230 L CA 1.867 56.600 54.840 -0.178 0.000 0.752 230 L CB -0.248 41.609 42.059 -0.336 0.000 0.891 230 L HN 0.091 nan 8.230 nan 0.000 0.432 231 A N -1.011 121.756 122.820 -0.089 0.000 2.119 231 A HA -0.157 4.163 4.320 0.000 0.000 0.217 231 A C 2.249 179.807 177.584 -0.043 0.000 1.153 231 A CA 1.475 53.495 52.037 -0.029 0.000 0.692 231 A CB -0.987 18.011 19.000 -0.004 0.000 0.799 231 A HN 0.645 nan 8.150 nan 0.000 0.458 232 T N -2.508 112.001 114.554 -0.075 0.000 2.929 232 T HA -0.089 4.261 4.350 0.000 0.000 0.271 232 T C 1.605 176.230 174.700 -0.125 0.000 1.085 232 T CA 1.471 63.524 62.100 -0.078 0.000 1.125 232 T CB -0.274 68.550 68.868 -0.073 0.000 0.874 232 T HN 0.140 nan 8.240 nan 0.000 0.494 233 L N -0.647 120.456 121.223 -0.201 0.000 2.071 233 L HA 0.279 4.620 4.340 0.000 0.000 0.201 233 L C 1.192 177.742 176.870 -0.535 0.000 1.076 233 L CA 1.451 56.020 54.840 -0.452 0.000 0.755 233 L CB -0.144 41.544 42.059 -0.619 0.000 0.915 233 L HN 0.313 nan 8.230 nan 0.000 0.445 234 Y N -1.456 118.853 120.300 0.014 0.000 2.717 234 Y HA 0.471 5.021 4.550 0.000 0.000 0.250 234 Y C 1.406 177.322 175.900 0.026 0.000 1.149 234 Y CA -0.260 57.852 58.100 0.021 0.000 1.211 234 Y CB 0.127 38.602 38.460 0.024 0.000 1.289 234 Y HN 0.126 nan 8.280 nan 0.000 0.552 235 G N 0.656 109.526 108.800 0.116 0.000 2.155 235 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 235 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 235 G C 0.270 175.236 174.900 0.110 0.000 0.983 235 G CA 0.568 45.721 45.100 0.090 0.000 0.676 235 G HN 0.262 nan 8.290 nan 0.000 0.528 236 T N 1.002 115.646 114.554 0.150 0.000 2.902 236 T HA 0.366 4.716 4.350 0.000 0.000 0.301 236 T C 0.616 175.436 174.700 0.198 0.000 1.012 236 T CA 0.508 62.717 62.100 0.182 0.000 1.151 236 T CB 0.832 69.846 68.868 0.243 0.000 0.946 236 T HN 0.389 nan 8.240 nan 0.000 0.542 237 K N 2.735 123.245 120.400 0.183 0.000 2.234 237 K HA 0.402 4.722 4.320 0.000 0.000 0.277 237 K C -1.066 175.671 176.600 0.229 0.000 1.038 237 K CA -0.504 55.889 56.287 0.176 0.000 0.888 237 K CB 0.846 33.399 32.500 0.089 0.000 1.091 237 K HN 0.471 nan 8.250 nan 0.000 0.467 238 Y N 0.651 120.967 120.300 0.027 0.000 2.468 238 Y HA 0.275 4.825 4.550 0.000 0.000 0.342 238 Y C 0.700 176.634 175.900 0.057 0.000 1.021 238 Y CA -0.758 57.358 58.100 0.028 0.000 1.079 238 Y CB 1.965 40.434 38.460 0.014 0.000 1.226 238 Y HN 0.621 nan 8.280 nan 0.000 0.460 239 T N -0.067 114.547 114.554 0.101 0.000 2.937 239 T HA 0.808 5.158 4.350 0.000 0.000 0.283 239 T C -1.258 173.511 174.700 0.115 0.000 1.012 239 T CA -0.650 61.470 62.100 0.032 0.000 0.997 239 T CB 1.916 70.713 68.868 -0.120 0.000 1.136 239 T HN 0.573 nan 8.240 nan 0.000 0.551 240 Y N -2.779 117.498 120.300 -0.038 0.000 2.713 240 Y HA 0.794 5.344 4.550 0.000 0.000 0.335 240 Y C -0.305 175.565 175.900 -0.051 0.000 1.222 240 Y CA -0.810 57.270 58.100 -0.033 0.000 1.061 240 Y CB 0.897 39.372 38.460 0.024 0.000 1.314 240 Y HN 1.309 nan 8.280 nan 0.000 0.453 241 G N -0.168 108.639 108.800 0.011 0.000 2.369 241 G HA2 0.368 4.328 3.960 0.000 0.000 0.293 241 G HA3 0.368 4.328 3.960 0.000 0.000 0.293 241 G C -3.631 170.703 174.900 -0.943 0.000 1.301 241 G CA -1.151 43.771 45.100 -0.297 0.000 0.913 241 G HN 0.510 nan 8.290 nan 0.000 0.540 242 P HA 0.273 nan 4.420 nan 0.000 0.271 242 P C 1.261 178.276 177.300 -0.475 0.000 1.216 242 P CA 0.655 63.245 63.100 -0.850 0.000 0.776 242 P CB 1.024 32.466 31.700 -0.429 0.000 0.881 243 G N 2.823 111.388 108.800 -0.391 0.000 2.491 243 G HA2 -0.352 3.608 3.960 0.000 0.000 0.218 243 G HA3 -0.352 3.608 3.960 0.000 0.000 0.218 243 G C 1.524 176.267 174.900 -0.263 0.000 1.180 243 G CA 1.121 46.049 45.100 -0.287 0.000 0.774 243 G HN 0.546 nan 8.290 nan 0.000 0.562 244 A N 0.164 122.825 122.820 -0.265 0.000 1.873 244 A HA -0.094 4.226 4.320 0.000 0.000 0.218 244 A C 2.577 180.022 177.584 -0.232 0.000 1.193 244 A CA 2.941 54.761 52.037 -0.362 0.000 0.629 244 A CB -1.137 17.440 19.000 -0.706 0.000 0.826 244 A HN 0.370 nan 8.150 nan 0.000 0.447 245 T N -0.644 113.857 114.554 -0.089 0.000 2.857 245 T HA -0.066 4.284 4.350 0.000 0.000 0.266 245 T C 1.885 176.543 174.700 -0.070 0.000 1.048 245 T CA 1.732 63.868 62.100 0.059 0.000 1.139 245 T CB -0.549 68.365 68.868 0.077 0.000 0.874 245 T HN 0.538 nan 8.240 nan 0.000 0.455 246 T N 1.621 116.074 114.554 -0.168 0.000 2.985 246 T HA 0.135 4.485 4.350 0.000 0.000 0.266 246 T C 1.455 176.011 174.700 -0.239 0.000 1.076 246 T CA 0.608 62.585 62.100 -0.206 0.000 1.135 246 T CB 0.020 68.735 68.868 -0.254 0.000 0.890 246 T HN 0.232 nan 8.240 nan 0.000 0.480 247 I N -1.009 119.380 120.570 -0.303 0.000 4.518 247 I HA 0.346 4.516 4.170 0.000 0.000 0.247 247 I C -0.467 175.407 176.117 -0.405 0.000 0.994 247 I CA 0.036 61.041 61.300 -0.490 0.000 2.009 247 I CB -0.121 37.414 38.000 -0.775 0.000 1.547 247 I HN 0.211 nan 8.210 nan 0.000 0.463 248 Y N -0.230 120.005 120.300 -0.109 0.000 2.638 248 Y HA 0.592 5.142 4.550 0.000 0.000 0.334 248 Y C -3.308 172.497 175.900 -0.159 0.000 1.182 248 Y CA -3.544 54.495 58.100 -0.102 0.000 1.102 248 Y CB -0.754 37.667 38.460 -0.066 0.000 1.343 248 Y HN -0.030 nan 8.280 nan 0.000 0.463 249 P HA 0.506 nan 4.420 nan 0.000 0.271 249 P C -0.862 176.479 177.300 0.070 0.000 1.216 249 P CA 0.354 63.410 63.100 -0.072 0.000 0.771 249 P CB 1.333 32.897 31.700 -0.227 0.000 0.864 250 A N 2.311 125.184 122.820 0.089 0.000 2.465 250 A HA 0.659 4.979 4.320 0.000 0.000 0.292 250 A C -0.629 177.029 177.584 0.123 0.000 1.041 250 A CA -0.619 51.470 52.037 0.086 0.000 0.718 250 A CB 1.363 20.476 19.000 0.189 0.000 1.266 250 A HN 0.559 nan 8.150 nan 0.000 0.403 251 A N 0.789 123.659 122.820 0.083 0.000 2.264 251 A HA 0.770 5.090 4.320 0.000 0.000 0.304 251 A C 1.302 178.969 177.584 0.139 0.000 1.100 251 A CA 0.244 52.355 52.037 0.123 0.000 0.839 251 A CB 0.223 19.227 19.000 0.008 0.000 1.121 251 A HN 2.817 nan 8.150 nan 0.000 0.496 252 G N -0.435 108.488 108.800 0.205 0.000 2.160 252 G HA2 0.073 4.033 3.960 0.000 0.000 0.251 252 G HA3 0.073 4.033 3.960 0.000 0.000 0.251 252 G C 0.686 175.837 174.900 0.418 0.000 1.008 252 G CA 0.629 45.937 45.100 0.346 0.000 0.724 252 G HN 1.778 nan 8.290 nan 0.000 0.514 253 G N -0.493 108.503 108.800 0.328 0.000 2.448 253 G HA2 0.614 4.574 3.960 0.000 0.000 0.285 253 G HA3 0.614 4.574 3.960 0.000 0.000 0.285 253 G C 1.171 176.134 174.900 0.104 0.000 1.176 253 G CA 0.799 46.042 45.100 0.239 0.000 0.852 253 G HN 1.218 nan 8.290 nan 0.000 0.530 254 S N 0.159 115.718 115.700 -0.236 0.000 2.428 254 S HA -0.141 4.329 4.470 0.000 0.000 0.230 254 S C 1.696 176.171 174.600 -0.208 0.000 1.014 254 S CA 1.556 59.364 58.200 -0.653 0.000 0.957 254 S CB -0.167 62.495 63.200 -0.896 0.000 0.784 254 S HN 0.676 nan 8.310 nan 0.000 0.499 255 D N 1.964 122.396 120.400 0.053 0.000 2.117 255 D HA -0.142 4.498 4.640 0.000 0.000 0.198 255 D C 1.182 177.543 176.300 0.102 0.000 0.982 255 D CA 1.374 55.479 54.000 0.174 0.000 0.828 255 D CB -0.850 40.050 40.800 0.167 0.000 0.967 255 D HN 0.281 nan 8.370 nan 0.000 0.464 256 D N -0.384 120.113 120.400 0.162 0.000 2.123 256 D HA -0.077 4.563 4.640 0.000 0.000 0.200 256 D C 1.671 178.175 176.300 0.340 0.000 0.976 256 D CA 0.619 54.805 54.000 0.309 0.000 0.831 256 D CB -0.671 40.468 40.800 0.565 0.000 0.974 256 D HN 0.361 nan 8.370 nan 0.000 0.469 257 W N 2.090 123.457 121.300 0.112 0.000 2.355 257 W HA -0.158 4.502 4.660 0.000 0.000 0.309 257 W C 2.334 178.839 176.519 -0.022 0.000 1.206 257 W CA 2.474 59.859 57.345 0.067 0.000 1.284 257 W CB -0.463 29.032 29.460 0.059 0.000 1.145 257 W HN -0.044 nan 8.180 nan 0.000 0.502 258 A N -0.823 121.811 122.820 -0.309 0.000 1.933 258 A HA -0.252 4.068 4.320 0.000 0.000 0.218 258 A C 1.885 179.245 177.584 -0.373 0.000 1.175 258 A CA 1.742 53.438 52.037 -0.569 0.000 0.628 258 A CB -1.549 17.096 19.000 -0.593 0.000 0.814 258 A HN 0.587 nan 8.150 nan 0.000 0.444 259 Y N 0.927 121.069 120.300 -0.263 0.000 2.163 259 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 259 Y C 1.691 177.483 175.900 -0.180 0.000 1.136 259 Y CA 2.033 60.008 58.100 -0.209 0.000 1.147 259 Y CB -0.100 38.228 38.460 -0.221 0.000 0.987 259 Y HN 0.324 nan 8.280 nan 0.000 0.509 260 D N -0.400 119.968 120.400 -0.054 0.000 2.310 260 D HA -0.136 4.504 4.640 0.000 0.000 0.212 260 D C 1.749 177.872 176.300 -0.296 0.000 0.965 260 D CA 0.758 54.711 54.000 -0.079 0.000 0.879 260 D CB -0.087 40.767 40.800 0.090 0.000 0.921 260 D HN 0.448 nan 8.370 nan 0.000 0.510 261 Q N -0.722 118.778 119.800 -0.501 0.000 2.435 261 Q HA 0.100 4.440 4.340 0.000 0.000 0.207 261 Q C 1.436 177.218 176.000 -0.362 0.000 0.956 261 Q CA 0.852 56.347 55.803 -0.513 0.000 0.917 261 Q CB 0.731 29.008 28.738 -0.769 0.000 0.997 261 Q HN 0.387 nan 8.270 nan 0.000 0.497 262 G N 0.541 109.104 108.800 -0.395 0.000 2.192 262 G HA2 -0.201 3.759 3.960 0.000 0.000 0.193 262 G HA3 -0.201 3.759 3.960 0.000 0.000 0.193 262 G C 0.135 174.819 174.900 -0.359 0.000 0.999 262 G CA -0.346 44.536 45.100 -0.364 0.000 0.659 262 G HN 0.282 nan 8.290 nan 0.000 0.503 263 I N 2.169 122.537 120.570 -0.337 0.000 2.372 263 I HA 0.155 4.326 4.170 0.000 0.000 0.298 263 I C 1.707 177.671 176.117 -0.255 0.000 1.137 263 I CA -0.556 60.629 61.300 -0.191 0.000 1.314 263 I CB 0.890 38.849 38.000 -0.067 0.000 1.444 263 I HN -0.108 nan 8.210 nan 0.000 0.541 264 K N 4.555 124.757 120.400 -0.330 0.000 2.147 264 K HA -0.103 4.217 4.320 0.000 0.000 0.205 264 K C -0.112 176.223 176.600 -0.442 0.000 1.049 264 K CA 1.364 57.376 56.287 -0.459 0.000 0.936 264 K CB -0.204 31.929 32.500 -0.612 0.000 0.722 264 K HN 0.411 nan 8.250 nan 0.000 0.446 265 Y N 0.131 120.458 120.300 0.045 0.000 2.593 265 Y HA 0.275 4.826 4.550 0.000 0.000 0.331 265 Y C 0.009 175.871 175.900 -0.063 0.000 0.986 265 Y CA -0.658 57.421 58.100 -0.035 0.000 1.262 265 Y CB 1.391 39.944 38.460 0.155 0.000 1.098 265 Y HN -0.261 nan 8.280 nan 0.000 0.506 266 S N 4.650 120.202 115.700 -0.248 0.000 2.707 266 S HA 0.781 5.251 4.470 0.000 0.000 0.303 266 S C -1.401 172.953 174.600 -0.409 0.000 1.132 266 S CA -0.437 57.722 58.200 -0.069 0.000 1.046 266 S CB 0.087 63.358 63.200 0.118 0.000 1.004 266 S HN 0.352 nan 8.310 nan 0.000 0.483 267 F N 1.693 121.798 119.950 0.257 0.000 2.565 267 F HA 0.475 5.003 4.527 0.000 0.000 0.313 267 F C 0.441 176.354 175.800 0.189 0.000 1.091 267 F CA -0.670 57.440 58.000 0.184 0.000 0.915 267 F CB 2.438 41.550 39.000 0.187 0.000 1.208 267 F HN 0.268 nan 8.300 nan 0.000 0.453 268 T N 3.396 118.117 114.554 0.278 0.000 2.772 268 T HA 0.470 4.820 4.350 0.000 0.000 0.288 268 T C -0.874 173.925 174.700 0.164 0.000 0.994 268 T CA -0.319 61.902 62.100 0.203 0.000 0.951 268 T CB -0.031 68.841 68.868 0.008 0.000 0.933 268 T HN 0.154 nan 8.240 nan 0.000 0.447 269 F N 2.495 122.539 119.950 0.157 0.000 2.394 269 F HA 0.373 4.900 4.527 0.000 0.000 0.340 269 F C 1.043 176.941 175.800 0.162 0.000 1.105 269 F CA -0.772 57.317 58.000 0.147 0.000 1.124 269 F CB 1.069 40.117 39.000 0.081 0.000 1.145 269 F HN 0.311 nan 8.300 nan 0.000 0.505 270 E N 5.056 125.404 120.200 0.246 0.000 2.141 270 E HA 0.320 4.670 4.350 0.000 0.000 0.259 270 E C -0.264 176.419 176.600 0.138 0.000 0.883 270 E CA -0.248 56.239 56.400 0.144 0.000 0.744 270 E CB 1.425 31.100 29.700 -0.041 0.000 1.150 270 E HN 0.535 nan 8.360 nan 0.000 0.420 271 L N 1.467 122.830 121.223 0.233 0.000 2.600 271 L HA 0.394 4.735 4.340 0.000 0.000 0.221 271 L C 1.257 178.225 176.870 0.164 0.000 1.197 271 L CA -0.760 54.235 54.840 0.258 0.000 0.838 271 L CB 0.175 42.381 42.059 0.245 0.000 1.474 271 L HN 0.242 nan 8.230 nan 0.000 0.514 272 R N 0.452 121.065 120.500 0.189 0.000 2.734 272 R HA 0.010 4.350 4.340 0.000 0.000 0.266 272 R C -0.583 175.806 176.300 0.148 0.000 1.044 272 R CA -0.198 55.985 56.100 0.138 0.000 1.128 272 R CB 0.284 30.665 30.300 0.134 0.000 1.010 272 R HN 0.634 nan 8.270 nan 0.000 0.461 273 D N 0.780 121.221 120.400 0.068 0.000 2.482 273 D HA 0.108 4.748 4.640 0.000 0.000 0.223 273 D C -0.083 176.272 176.300 0.091 0.000 1.262 273 D CA -0.306 53.719 54.000 0.042 0.000 1.125 273 D CB 0.256 41.065 40.800 0.015 0.000 1.196 273 D HN 0.260 nan 8.370 nan 0.000 0.594 274 K N -1.461 118.958 120.400 0.031 0.000 2.537 274 K HA 0.502 4.823 4.320 0.000 0.000 0.206 274 K C 0.323 176.972 176.600 0.080 0.000 1.041 274 K CA 0.165 56.507 56.287 0.092 0.000 1.090 274 K CB 1.307 33.809 32.500 0.003 0.000 0.833 274 K HN 0.609 nan 8.250 nan 0.000 0.493 275 G N 1.177 109.880 108.800 -0.161 0.000 2.428 275 G HA2 -0.270 3.691 3.960 0.000 0.000 0.199 275 G HA3 -0.270 3.691 3.960 0.000 0.000 0.199 275 G C 0.972 175.672 174.900 -0.333 0.000 1.005 275 G CA 0.088 45.034 45.100 -0.257 0.000 0.671 275 G HN 0.194 nan 8.290 nan 0.000 0.485 276 R N 0.346 120.663 120.500 -0.305 0.000 2.094 276 R HA -0.013 4.328 4.340 0.000 0.000 0.239 276 R C 1.992 177.934 176.300 -0.598 0.000 1.137 276 R CA 2.700 58.540 56.100 -0.432 0.000 0.943 276 R CB -0.712 29.314 30.300 -0.457 0.000 0.850 276 R HN 0.586 nan 8.270 nan 0.000 0.433 277 Y N -1.579 118.568 120.300 -0.256 0.000 2.483 277 Y HA 0.326 4.876 4.550 0.000 0.000 0.258 277 Y C 1.602 177.257 175.900 -0.409 0.000 1.083 277 Y CA 0.158 58.111 58.100 -0.245 0.000 1.283 277 Y CB 0.497 38.860 38.460 -0.161 0.000 1.178 277 Y HN 0.391 nan 8.280 nan 0.000 0.515 278 G N 1.204 109.614 108.800 -0.649 0.000 2.561 278 G HA2 -0.393 3.567 3.960 0.000 0.000 0.289 278 G HA3 -0.393 3.567 3.960 0.000 0.000 0.289 278 G C 0.619 175.007 174.900 -0.854 0.000 1.169 278 G CA 0.735 44.939 45.100 -1.494 0.000 0.980 278 G HN 0.201 nan 8.290 nan 0.000 0.550 279 F N 0.893 120.726 119.950 -0.195 0.000 2.325 279 F HA 0.232 4.759 4.527 0.000 0.000 0.299 279 F C 2.194 177.907 175.800 -0.146 0.000 1.090 279 F CA 0.964 58.956 58.000 -0.015 0.000 1.392 279 F CB -0.021 38.989 39.000 0.016 0.000 1.053 279 F HN 0.185 nan 8.300 nan 0.000 0.521 280 I N 1.992 122.548 120.570 -0.024 0.000 3.078 280 I HA 0.088 4.258 4.170 0.000 0.000 0.296 280 I C -0.017 176.077 176.117 -0.039 0.000 1.195 280 I CA -0.444 60.791 61.300 -0.108 0.000 1.542 280 I CB -1.540 36.400 38.000 -0.101 0.000 1.414 280 I HN -0.059 nan 8.210 nan 0.000 0.598 281 L N 6.338 127.568 121.223 0.012 0.000 2.462 281 L HA 0.287 4.627 4.340 0.000 0.000 0.272 281 L C -1.816 175.071 176.870 0.029 0.000 1.166 281 L CA -0.909 53.945 54.840 0.024 0.000 0.880 281 L CB 0.027 42.166 42.059 0.134 0.000 1.142 281 L HN 0.125 nan 8.230 nan 0.000 0.473 282 P HA 0.021 nan 4.420 nan 0.000 0.269 282 P C 0.007 177.289 177.300 -0.029 0.000 1.215 282 P CA -0.099 62.904 63.100 -0.163 0.000 0.780 282 P CB 0.549 31.999 31.700 -0.417 0.000 0.898 283 E N 0.901 121.083 120.200 -0.029 0.000 2.209 283 E HA -0.168 4.182 4.350 0.000 0.000 0.196 283 E C 1.830 178.347 176.600 -0.137 0.000 0.993 283 E CA 1.741 58.028 56.400 -0.189 0.000 0.819 283 E CB -0.246 29.351 29.700 -0.172 0.000 0.745 283 E HN 0.562 nan 8.360 nan 0.000 0.477 284 S N 0.449 116.086 115.700 -0.105 0.000 2.469 284 S HA -0.167 4.303 4.470 0.000 0.000 0.238 284 S C 1.712 176.255 174.600 -0.095 0.000 0.998 284 S CA 0.840 58.987 58.200 -0.089 0.000 0.957 284 S CB -0.007 63.144 63.200 -0.083 0.000 0.764 284 S HN 0.250 nan 8.310 nan 0.000 0.514 285 Q N -0.185 119.556 119.800 -0.098 0.000 2.282 285 Q HA 0.368 4.708 4.340 0.000 0.000 0.206 285 Q C 1.582 177.534 176.000 -0.079 0.000 0.878 285 Q CA -0.079 55.672 55.803 -0.088 0.000 0.944 285 Q CB -0.070 28.633 28.738 -0.058 0.000 1.100 285 Q HN 0.594 nan 8.270 nan 0.000 0.509 286 I N 1.358 121.876 120.570 -0.087 0.000 2.163 286 I HA -0.388 3.782 4.170 0.000 0.000 0.243 286 I C 2.574 178.546 176.117 -0.242 0.000 1.085 286 I CA 1.835 63.076 61.300 -0.098 0.000 1.347 286 I CB -0.198 37.729 38.000 -0.122 0.000 1.044 286 I HN 0.286 nan 8.210 nan 0.000 0.408 287 Q N 1.611 121.263 119.800 -0.245 0.000 2.079 287 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 287 Q C 2.132 177.923 176.000 -0.349 0.000 0.974 287 Q CA 1.982 57.517 55.803 -0.447 0.000 0.840 287 Q CB -0.703 28.010 28.738 -0.041 0.000 0.898 287 Q HN 0.409 nan 8.270 nan 0.000 0.430 288 A N 0.566 123.271 122.820 -0.193 0.000 1.898 288 A HA -0.135 4.185 4.320 0.000 0.000 0.216 288 A C 2.324 179.907 177.584 -0.001 0.000 1.181 288 A CA 1.782 53.738 52.037 -0.136 0.000 0.620 288 A CB -1.158 17.525 19.000 -0.528 0.000 0.819 288 A HN 0.514 nan 8.150 nan 0.000 0.442 289 T N -0.637 113.876 114.554 -0.069 0.000 2.708 289 T HA -0.196 4.154 4.350 0.000 0.000 0.266 289 T C 1.932 176.612 174.700 -0.034 0.000 1.037 289 T CA 1.671 63.776 62.100 0.007 0.000 1.146 289 T CB -0.696 68.199 68.868 0.045 0.000 0.865 289 T HN 0.569 nan 8.240 nan 0.000 0.435 290 C N 1.564 120.740 119.300 -0.207 0.000 2.429 290 C HA -0.023 4.437 4.460 0.000 0.000 0.277 290 C C 2.816 177.693 174.990 -0.189 0.000 1.262 290 C CA 0.320 59.181 59.018 -0.262 0.000 1.733 290 C CB -0.982 26.101 27.740 -1.095 0.000 2.010 290 C HN 0.603 nan 8.230 nan 0.000 0.483 291 E N 1.021 121.088 120.200 -0.223 0.000 2.077 291 E HA -0.223 4.127 4.350 0.000 0.000 0.193 291 E C 2.187 178.846 176.600 0.099 0.000 0.989 291 E CA 1.544 57.989 56.400 0.074 0.000 0.800 291 E CB -0.419 29.383 29.700 0.169 0.000 0.746 291 E HN 0.820 nan 8.360 nan 0.000 0.452 292 E N 0.706 120.961 120.200 0.091 0.000 2.106 292 E HA -0.118 4.232 4.350 0.000 0.000 0.192 292 E C 1.829 178.412 176.600 -0.027 0.000 0.984 292 E CA 1.359 57.777 56.400 0.030 0.000 0.806 292 E CB -0.313 29.443 29.700 0.093 0.000 0.750 292 E HN -0.019 nan 8.360 nan 0.000 0.458 293 T N 1.041 115.568 114.554 -0.045 0.000 2.867 293 T HA -0.059 4.292 4.350 0.000 0.000 0.268 293 T C 1.792 176.458 174.700 -0.056 0.000 1.057 293 T CA 1.171 63.152 62.100 -0.199 0.000 1.136 293 T CB -0.060 68.494 68.868 -0.524 0.000 0.874 293 T HN 0.127 nan 8.240 nan 0.000 0.466 294 M N 0.984 120.717 119.600 0.220 0.000 2.108 294 M HA 0.028 4.508 4.480 0.000 0.000 0.261 294 M C 2.210 178.642 176.300 0.220 0.000 1.066 294 M CA 1.328 56.846 55.300 0.364 0.000 1.107 294 M CB -1.243 31.587 32.600 0.384 0.000 1.356 294 M HN 0.292 nan 8.290 nan 0.000 0.406 295 L N -0.729 120.570 121.223 0.126 0.000 2.083 295 L HA -0.165 4.175 4.340 0.000 0.000 0.209 295 L C 2.634 179.568 176.870 0.108 0.000 1.083 295 L CA 1.125 56.025 54.840 0.100 0.000 0.752 295 L CB -0.970 41.106 42.059 0.028 0.000 0.899 295 L HN 0.255 nan 8.230 nan 0.000 0.433 296 A N 0.120 122.964 122.820 0.040 0.000 1.898 296 A HA -0.095 4.225 4.320 0.000 0.000 0.214 296 A C 2.172 179.830 177.584 0.122 0.000 1.183 296 A CA 0.913 52.978 52.037 0.048 0.000 0.622 296 A CB -0.306 18.695 19.000 0.001 0.000 0.824 296 A HN 0.231 nan 8.150 nan 0.000 0.444 297 I N 0.171 120.780 120.570 0.065 0.000 2.252 297 I HA -0.199 3.971 4.170 0.000 0.000 0.245 297 I C 2.137 178.372 176.117 0.197 0.000 1.102 297 I CA 1.501 62.842 61.300 0.068 0.000 1.385 297 I CB -1.088 36.966 38.000 0.089 0.000 1.064 297 I HN 0.377 nan 8.210 nan 0.000 0.414 298 K N -0.211 120.355 120.400 0.275 0.000 2.097 298 K HA -0.205 4.115 4.320 0.000 0.000 0.205 298 K C 2.224 178.973 176.600 0.249 0.000 1.050 298 K CA 1.183 57.684 56.287 0.358 0.000 0.938 298 K CB -0.339 32.428 32.500 0.445 0.000 0.718 298 K HN 0.199 nan 8.250 nan 0.000 0.442 299 Y N 1.591 121.966 120.300 0.125 0.000 2.145 299 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 299 Y C 2.055 177.990 175.900 0.058 0.000 1.145 299 Y CA 1.233 59.380 58.100 0.078 0.000 1.148 299 Y CB -0.122 38.341 38.460 0.004 0.000 0.981 299 Y HN -0.249 nan 8.280 nan 0.000 0.507 300 V N -0.729 119.287 119.914 0.170 0.000 2.358 300 V HA -0.312 3.809 4.120 0.000 0.000 0.246 300 V C 2.230 178.333 176.094 0.014 0.000 1.047 300 V CA 2.337 64.686 62.300 0.082 0.000 1.035 300 V CB -1.105 30.774 31.823 0.093 0.000 0.658 300 V HN 0.460 nan 8.190 nan 0.000 0.452 301 T N 0.358 114.891 114.554 -0.035 0.000 2.684 301 T HA -0.240 4.110 4.350 0.000 0.000 0.267 301 T C 1.855 176.345 174.700 -0.351 0.000 1.036 301 T CA 2.093 64.055 62.100 -0.230 0.000 1.148 301 T CB -0.478 68.136 68.868 -0.422 0.000 0.863 301 T HN 0.539 nan 8.240 nan 0.000 0.436 302 N N 0.101 118.633 118.700 -0.280 0.000 2.166 302 N HA -0.131 4.609 4.740 0.000 0.000 0.186 302 N C 1.612 177.101 175.510 -0.035 0.000 1.019 302 N CA 1.212 54.247 53.050 -0.026 0.000 0.856 302 N CB -0.372 38.219 38.487 0.173 0.000 0.993 302 N HN 0.533 nan 8.380 nan 0.000 0.426 303 Y N 0.270 120.447 120.300 -0.205 0.000 2.114 303 Y HA -0.170 4.380 4.550 0.000 0.000 0.284 303 Y C 2.153 178.003 175.900 -0.082 0.000 1.143 303 Y CA 1.657 59.666 58.100 -0.152 0.000 1.135 303 Y CB -0.470 37.835 38.460 -0.259 0.000 0.980 303 Y HN -0.067 nan 8.280 nan 0.000 0.499 304 V N 0.776 120.683 119.914 -0.010 0.000 2.324 304 V HA -0.367 3.753 4.120 0.000 0.000 0.250 304 V C 2.482 178.554 176.094 -0.037 0.000 1.060 304 V CA 2.096 64.321 62.300 -0.125 0.000 1.042 304 V CB -0.826 30.940 31.823 -0.095 0.000 0.650 304 V HN 0.499 nan 8.190 nan 0.000 0.450 305 L N 0.228 121.417 121.223 -0.057 0.000 2.079 305 L HA -0.132 4.208 4.340 0.000 0.000 0.210 305 L C 2.341 179.177 176.870 -0.057 0.000 1.081 305 L CA 1.707 56.524 54.840 -0.038 0.000 0.752 305 L CB -0.739 41.317 42.059 -0.005 0.000 0.896 305 L HN 0.510 nan 8.230 nan 0.000 0.433 306 G N -2.553 106.185 108.800 -0.103 0.000 2.920 306 G HA2 -0.061 3.900 3.960 0.000 0.000 0.208 306 G HA3 -0.061 3.900 3.960 0.000 0.000 0.208 306 G C 0.556 175.142 174.900 -0.524 0.000 1.159 306 G CA -0.042 44.885 45.100 -0.288 0.000 0.784 306 G HN 0.503 nan 8.290 nan 0.000 0.535 307 H N -0.397 118.556 119.070 -0.195 0.000 2.597 307 H HA 0.278 4.834 4.556 0.000 0.000 0.225 307 H C -0.862 174.514 175.328 0.081 0.000 1.422 307 H CA -0.659 55.346 56.048 -0.071 0.000 1.335 307 H CB 0.413 30.127 29.762 -0.081 0.000 1.783 307 H HN 0.164 nan 8.280 nan 0.000 0.513 308 L N 0.000 121.296 121.223 0.122 0.000 2.949 308 L HA 0.000 4.340 4.340 0.000 0.000 0.249 308 L CA 0.000 54.922 54.840 0.137 0.000 0.813 308 L CB 0.000 42.123 42.059 0.106 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502