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 1iru_1_Q DATA FIRST_RESID 2 DATA SEQUENCE SRRYDSRTTI FSPEGRLYQV EYAMEAIGHA GTCLGILAND GVLLAAERRN DATA SEQUENCE IHKLLDEVFF SEKIYKLNED MACSVAGITS DANVLTNELR LIAQRYLLQY DATA SEQUENCE QEPIPCEQLV TALCDIKQAY TQFGGKRPFG VSLLYIGWDK HYGFQLYQSD DATA SEQUENCE PSGNYGGWKA TCIGNNSAAA VSMLKQDYKE GEMTLKSALA LAIKVLNKTM DATA SEQUENCE DVSKLSAEKV EIATLTRENG KTVIRVLKQK EVEQLIKKHE EEEAKAEREK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.586 174.600 -0.024 0.000 1.055 2 S CA 0.000 58.230 58.200 0.049 0.000 1.107 2 S CB 0.000 63.232 63.200 0.054 0.000 0.593 3 R N 1.288 121.745 120.500 -0.072 0.000 2.120 3 R HA 0.109 4.449 4.340 0.000 0.000 0.234 3 R C 2.458 178.692 176.300 -0.110 0.000 1.123 3 R CA 1.469 57.531 56.100 -0.063 0.000 0.975 3 R CB -0.218 30.047 30.300 -0.058 0.000 0.866 3 R HN 0.451 nan 8.270 nan 0.000 0.446 4 R N -0.646 119.706 120.500 -0.246 0.000 2.115 4 R HA -0.149 4.191 4.340 0.000 0.000 0.230 4 R C 1.071 177.197 176.300 -0.291 0.000 1.111 4 R CA 1.558 57.454 56.100 -0.339 0.000 0.976 4 R CB -0.015 29.954 30.300 -0.553 0.000 0.870 4 R HN 0.364 nan 8.270 nan 0.000 0.445 5 Y N -0.733 119.570 120.300 0.006 0.000 2.478 5 Y HA 0.117 4.667 4.550 0.000 0.000 0.261 5 Y C 0.324 176.227 175.900 0.005 0.000 1.127 5 Y CA -0.773 57.330 58.100 0.005 0.000 1.288 5 Y CB 0.242 38.704 38.460 0.004 0.000 1.084 5 Y HN -0.007 nan 8.280 nan 0.000 0.530 6 D N 0.777 121.245 120.400 0.112 0.000 2.339 6 D HA -0.012 4.628 4.640 0.000 0.000 0.256 6 D C 1.000 177.330 176.300 0.050 0.000 1.214 6 D CA 0.223 54.266 54.000 0.071 0.000 0.877 6 D CB 1.226 42.052 40.800 0.043 0.000 1.111 6 D HN 0.194 nan 8.370 nan 0.000 0.478 7 S N 3.713 119.442 115.700 0.049 0.000 2.562 7 S HA -0.049 4.421 4.470 0.000 0.000 0.221 7 S C 0.457 175.073 174.600 0.027 0.000 0.975 7 S CA -0.371 57.853 58.200 0.041 0.000 0.918 7 S CB -0.049 63.176 63.200 0.042 0.000 0.772 7 S HN 0.562 nan 8.310 nan 0.000 0.531 8 R N 1.156 121.666 120.500 0.016 0.000 3.201 8 R HA -0.102 4.238 4.340 0.000 0.000 0.254 8 R C 0.829 177.121 176.300 -0.015 0.000 0.978 8 R CA 0.969 57.071 56.100 0.002 0.000 0.661 8 R CB -3.531 26.775 30.300 0.009 0.000 1.170 8 R HN 0.816 nan 8.270 nan 0.000 0.430 9 T N -3.541 111.000 114.554 -0.022 0.000 3.025 9 T HA -0.098 4.252 4.350 0.000 0.000 0.270 9 T C 1.166 175.820 174.700 -0.077 0.000 1.126 9 T CA 1.402 63.477 62.100 -0.043 0.000 1.105 9 T CB -0.054 68.790 68.868 -0.039 0.000 0.884 9 T HN 0.538 nan 8.240 nan 0.000 0.522 10 T N -0.527 113.976 114.554 -0.085 0.000 3.483 10 T HA 0.625 4.975 4.350 0.000 0.000 0.258 10 T C -0.171 174.424 174.700 -0.175 0.000 1.013 10 T CA -0.852 61.167 62.100 -0.135 0.000 1.078 10 T CB -0.676 68.122 68.868 -0.118 0.000 1.111 10 T HN 0.406 nan 8.240 nan 0.000 0.538 11 I N 0.593 121.063 120.570 -0.166 0.000 2.910 11 I HA 0.551 4.721 4.170 0.000 0.000 0.310 11 I C -0.427 175.567 176.117 -0.206 0.000 1.043 11 I CA -1.715 59.492 61.300 -0.156 0.000 1.053 11 I CB 2.288 40.263 38.000 -0.041 0.000 1.242 11 I HN 0.207 nan 8.210 nan 0.000 0.452 12 F N 1.795 121.711 119.950 -0.056 0.000 2.375 12 F HA 0.447 4.974 4.527 0.000 0.000 0.333 12 F C 1.026 176.757 175.800 -0.115 0.000 1.104 12 F CA -0.035 57.908 58.000 -0.095 0.000 1.149 12 F CB 1.273 40.233 39.000 -0.067 0.000 1.190 12 F HN 0.553 nan 8.300 nan 0.000 0.533 13 S N 3.451 119.174 115.700 0.038 0.000 2.690 13 S HA 0.389 4.859 4.470 0.000 0.000 0.291 13 S C -1.374 173.216 174.600 -0.018 0.000 1.138 13 S CA -1.853 56.300 58.200 -0.078 0.000 1.013 13 S CB 0.486 63.376 63.200 -0.517 0.000 1.053 13 S HN 0.394 nan 8.310 nan 0.000 0.539 14 P HA -0.192 nan 4.420 nan 0.000 0.217 14 P C 0.623 177.913 177.300 -0.016 0.000 1.148 14 P CA 1.064 64.174 63.100 0.016 0.000 0.834 14 P CB 0.234 31.964 31.700 0.050 0.000 0.783 15 E N -0.559 119.627 120.200 -0.023 0.000 2.072 15 E HA -0.042 4.308 4.350 0.000 0.000 0.191 15 E C 1.578 178.133 176.600 -0.075 0.000 0.985 15 E CA 1.554 57.934 56.400 -0.033 0.000 0.801 15 E CB -0.631 29.056 29.700 -0.021 0.000 0.750 15 E HN 0.415 nan 8.360 nan 0.000 0.452 16 G N 1.524 110.266 108.800 -0.097 0.000 2.186 16 G HA2 -0.184 3.776 3.960 0.000 0.000 0.130 16 G HA3 -0.184 3.776 3.960 0.000 0.000 0.130 16 G C -0.059 174.844 174.900 0.005 0.000 1.031 16 G CA 0.058 45.070 45.100 -0.146 0.000 0.697 16 G HN 0.265 nan 8.290 nan 0.000 0.494 17 R N -0.737 119.754 120.500 -0.016 0.000 2.837 17 R HA 0.832 5.172 4.340 0.000 0.000 0.271 17 R C -0.468 175.722 176.300 -0.183 0.000 0.993 17 R CA -1.296 54.774 56.100 -0.050 0.000 0.931 17 R CB 1.382 31.598 30.300 -0.140 0.000 1.206 17 R HN 0.109 nan 8.270 nan 0.000 0.474 18 L N 2.904 124.036 121.223 -0.150 0.000 2.270 18 L HA 0.314 4.654 4.340 0.000 0.000 0.286 18 L C 0.511 177.258 176.870 -0.204 0.000 1.059 18 L CA -0.573 54.143 54.840 -0.206 0.000 0.839 18 L CB 0.339 42.299 42.059 -0.166 0.000 1.221 18 L HN 0.707 nan 8.230 nan 0.000 0.431 19 Y N 0.559 120.726 120.300 -0.222 0.000 2.256 19 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 19 Y C 2.310 177.747 175.900 -0.771 0.000 1.155 19 Y CA 0.515 58.312 58.100 -0.505 0.000 1.203 19 Y CB 0.245 38.398 38.460 -0.512 0.000 0.980 19 Y HN 0.654 nan 8.280 nan 0.000 0.530 20 Q N -0.329 119.297 119.800 -0.290 0.000 2.291 20 Q HA -0.111 4.229 4.340 0.000 0.000 0.205 20 Q C 2.343 178.281 176.000 -0.102 0.000 0.970 20 Q CA 0.891 56.564 55.803 -0.216 0.000 0.876 20 Q CB -0.175 28.499 28.738 -0.108 0.000 0.935 20 Q HN 0.412 nan 8.270 nan 0.000 0.455 21 V N 0.559 120.424 119.914 -0.082 0.000 2.346 21 V HA -0.191 3.929 4.120 0.000 0.000 0.244 21 V C 1.985 178.107 176.094 0.046 0.000 1.037 21 V CA 1.528 63.824 62.300 -0.007 0.000 1.029 21 V CB -0.437 31.385 31.823 -0.002 0.000 0.663 21 V HN 0.318 nan 8.190 nan 0.000 0.454 22 E N -0.649 119.580 120.200 0.050 0.000 2.118 22 E HA -0.213 4.137 4.350 0.000 0.000 0.195 22 E C 2.097 178.896 176.600 0.331 0.000 0.992 22 E CA 1.673 58.179 56.400 0.176 0.000 0.804 22 E CB -0.228 29.615 29.700 0.238 0.000 0.741 22 E HN 0.739 nan 8.360 nan 0.000 0.458 23 Y N -0.234 120.101 120.300 0.058 0.000 2.373 23 Y HA -0.065 4.485 4.550 0.000 0.000 0.293 23 Y C 2.483 178.378 175.900 -0.008 0.000 1.129 23 Y CA -0.155 57.952 58.100 0.013 0.000 1.226 23 Y CB 0.036 38.500 38.460 0.006 0.000 1.000 23 Y HN 0.110 nan 8.280 nan 0.000 0.549 24 A N 0.604 123.522 122.820 0.165 0.000 1.898 24 A HA -0.188 4.132 4.320 0.000 0.000 0.216 24 A C 2.202 179.830 177.584 0.072 0.000 1.181 24 A CA 1.243 53.333 52.037 0.088 0.000 0.620 24 A CB -0.542 18.498 19.000 0.068 0.000 0.819 24 A HN 0.241 nan 8.150 nan 0.000 0.442 25 M N -0.137 119.518 119.600 0.092 0.000 2.073 25 M HA -0.183 4.298 4.480 0.000 0.000 0.258 25 M C 1.971 178.305 176.300 0.056 0.000 1.070 25 M CA 1.567 56.915 55.300 0.081 0.000 1.103 25 M CB -1.654 31.006 32.600 0.099 0.000 1.321 25 M HN 0.411 nan 8.290 nan 0.000 0.405 26 E N 0.336 120.562 120.200 0.043 0.000 2.086 26 E HA -0.205 4.145 4.350 0.000 0.000 0.205 26 E C 2.078 178.569 176.600 -0.182 0.000 1.027 26 E CA 1.887 58.255 56.400 -0.053 0.000 0.830 26 E CB -0.561 29.076 29.700 -0.105 0.000 0.751 26 E HN 0.565 nan 8.360 nan 0.000 0.456 27 A N 0.903 123.640 122.820 -0.137 0.000 1.940 27 A HA -0.178 4.142 4.320 0.000 0.000 0.219 27 A C 2.365 179.933 177.584 -0.027 0.000 1.176 27 A CA 1.373 53.328 52.037 -0.136 0.000 0.631 27 A CB -0.653 18.315 19.000 -0.053 0.000 0.814 27 A HN 0.210 nan 8.150 nan 0.000 0.446 28 I N -0.359 120.223 120.570 0.020 0.000 2.202 28 I HA -0.158 4.012 4.170 0.000 0.000 0.242 28 I C 2.292 178.465 176.117 0.092 0.000 1.091 28 I CA 1.074 62.407 61.300 0.055 0.000 1.368 28 I CB -0.475 37.558 38.000 0.055 0.000 1.058 28 I HN 0.397 nan 8.210 nan 0.000 0.410 29 G N -0.951 107.927 108.800 0.130 0.000 3.262 29 G HA2 -0.126 3.834 3.960 0.000 0.000 0.222 29 G HA3 -0.126 3.834 3.960 0.000 0.000 0.222 29 G C 0.559 175.667 174.900 0.347 0.000 1.269 29 G CA 0.343 45.556 45.100 0.188 0.000 1.032 29 G HN 0.444 nan 8.290 nan 0.000 0.502 30 H N -1.516 117.555 119.070 0.001 0.000 3.771 30 H HA 0.418 4.975 4.556 0.000 0.000 0.260 30 H C 1.350 176.676 175.328 -0.004 0.000 1.158 30 H CA -0.273 55.773 56.048 -0.003 0.000 1.170 30 H CB 0.460 30.220 29.762 -0.003 0.000 1.539 30 H HN 0.334 nan 8.280 nan 0.000 0.634 31 A N 0.589 123.480 122.820 0.118 0.000 2.272 31 A HA 0.560 4.880 4.320 0.000 0.000 0.275 31 A C 0.959 178.560 177.584 0.027 0.000 1.096 31 A CA -0.038 52.034 52.037 0.060 0.000 0.822 31 A CB -0.185 18.843 19.000 0.046 0.000 1.088 31 A HN 0.350 nan 8.150 nan 0.000 0.495 32 G N 0.802 109.609 108.800 0.012 0.000 2.150 32 G HA2 0.365 4.325 3.960 0.000 0.000 0.250 32 G HA3 0.365 4.325 3.960 0.000 0.000 0.250 32 G C 0.365 175.259 174.900 -0.011 0.000 1.179 32 G CA 0.465 45.562 45.100 -0.005 0.000 0.934 32 G HN 0.772 nan 8.290 nan 0.000 0.453 33 T N 1.125 115.669 114.554 -0.018 0.000 2.939 33 T HA 0.229 4.579 4.350 0.000 0.000 0.319 33 T C 0.199 174.882 174.700 -0.029 0.000 1.082 33 T CA 0.325 62.410 62.100 -0.025 0.000 1.133 33 T CB 0.689 69.537 68.868 -0.034 0.000 1.019 33 T HN 0.774 nan 8.240 nan 0.000 0.548 34 C N 5.304 124.585 119.300 -0.032 0.000 2.811 34 C HA 0.777 5.237 4.460 0.000 0.000 0.352 34 C C -1.251 173.716 174.990 -0.039 0.000 1.098 34 C CA -0.807 58.190 59.018 -0.034 0.000 1.295 34 C CB -0.394 27.328 27.740 -0.031 0.000 1.758 34 C HN 1.011 nan 8.230 nan 0.000 0.488 35 L N 4.097 125.299 121.223 -0.036 0.000 2.600 35 L HA 1.093 5.433 4.340 0.000 0.000 0.257 35 L C -0.583 176.278 176.870 -0.015 0.000 1.048 35 L CA -0.366 54.452 54.840 -0.037 0.000 0.869 35 L CB 1.848 43.875 42.059 -0.054 0.000 1.482 35 L HN 0.897 nan 8.230 nan 0.000 0.408 36 G N 0.063 108.862 108.800 -0.002 0.000 2.719 36 G HA2 0.811 4.771 3.960 0.000 0.000 0.298 36 G HA3 0.811 4.771 3.960 0.000 0.000 0.298 36 G C -1.471 173.447 174.900 0.031 0.000 1.411 36 G CA 0.021 45.137 45.100 0.026 0.000 0.991 36 G HN 1.102 nan 8.290 nan 0.000 0.509 37 I N 1.026 121.613 120.570 0.030 0.000 2.646 37 I HA 0.869 5.039 4.170 0.000 0.000 0.299 37 I C -0.850 175.288 176.117 0.035 0.000 1.036 37 I CA -1.411 59.906 61.300 0.028 0.000 1.074 37 I CB 1.632 39.636 38.000 0.006 0.000 1.258 37 I HN 0.726 nan 8.210 nan 0.000 0.430 38 L N 4.900 126.146 121.223 0.038 0.000 2.282 38 L HA 0.916 5.256 4.340 0.000 0.000 0.288 38 L C 0.452 177.316 176.870 -0.010 0.000 1.033 38 L CA 0.014 54.873 54.840 0.032 0.000 0.807 38 L CB 0.895 42.989 42.059 0.058 0.000 1.209 38 L HN 1.205 nan 8.230 nan 0.000 0.423 39 A N 3.993 126.769 122.820 -0.073 0.000 3.538 39 A HA 0.575 4.895 4.320 0.000 0.000 0.174 39 A C 0.493 177.993 177.584 -0.140 0.000 1.733 39 A CA -0.190 51.780 52.037 -0.111 0.000 0.888 39 A CB 0.477 19.383 19.000 -0.157 0.000 1.804 39 A HN 0.774 nan 8.150 nan 0.000 0.626 40 N N -0.734 117.859 118.700 -0.177 0.000 2.168 40 N HA 0.038 4.778 4.740 0.000 0.000 0.216 40 N C -0.503 174.869 175.510 -0.230 0.000 1.259 40 N CA 0.704 53.681 53.050 -0.121 0.000 0.902 40 N CB 0.868 39.339 38.487 -0.027 0.000 1.079 40 N HN 0.732 nan 8.380 nan 0.000 0.507 41 D N -0.506 119.668 120.400 -0.377 0.000 2.500 41 D HA 0.246 4.886 4.640 0.000 0.000 0.217 41 D C 0.787 176.675 176.300 -0.687 0.000 1.159 41 D CA -0.123 53.657 54.000 -0.366 0.000 0.828 41 D CB 1.262 41.972 40.800 -0.149 0.000 1.039 41 D HN 0.092 nan 8.370 nan 0.000 0.512 42 G N -0.525 107.667 108.800 -1.012 0.000 2.430 42 G HA2 0.452 4.412 3.960 0.000 0.000 0.300 42 G HA3 0.452 4.412 3.960 0.000 0.000 0.300 42 G C -2.216 172.416 174.900 -0.446 0.000 1.330 42 G CA -0.265 44.367 45.100 -0.781 0.000 0.813 42 G HN 0.269 nan 8.290 nan 0.000 0.487 43 V N 0.354 120.235 119.914 -0.056 0.000 3.048 43 V HA 0.798 4.918 4.120 0.000 0.000 0.303 43 V C -1.421 174.725 176.094 0.086 0.000 1.214 43 V CA -0.647 61.693 62.300 0.067 0.000 0.984 43 V CB 1.917 33.880 31.823 0.233 0.000 1.054 43 V HN 1.544 nan 8.190 nan 0.000 0.430 44 L N 4.424 125.685 121.223 0.063 0.000 2.277 44 L HA 0.828 5.168 4.340 0.000 0.000 0.254 44 L C -1.620 175.280 176.870 0.050 0.000 1.044 44 L CA -1.137 53.735 54.840 0.054 0.000 0.842 44 L CB 1.541 43.614 42.059 0.023 0.000 1.422 44 L HN 0.665 nan 8.230 nan 0.000 0.422 45 L N 1.002 122.247 121.223 0.036 0.000 2.436 45 L HA 0.881 5.221 4.340 0.000 0.000 0.268 45 L C -0.589 176.282 176.870 0.001 0.000 0.974 45 L CA -0.572 54.280 54.840 0.021 0.000 0.826 45 L CB 2.010 44.083 42.059 0.024 0.000 1.291 45 L HN 1.006 nan 8.230 nan 0.000 0.406 46 A N 2.598 125.411 122.820 -0.012 0.000 2.381 46 A HA 0.949 5.269 4.320 0.000 0.000 0.299 46 A C -1.029 176.537 177.584 -0.031 0.000 1.049 46 A CA -0.310 51.714 52.037 -0.022 0.000 0.715 46 A CB 1.765 20.749 19.000 -0.027 0.000 1.222 46 A HN 0.751 nan 8.150 nan 0.000 0.428 47 A N 1.445 124.244 122.820 -0.034 0.000 2.435 47 A HA 0.718 5.039 4.320 0.000 0.000 0.304 47 A C -0.318 177.245 177.584 -0.035 0.000 1.064 47 A CA -0.515 51.499 52.037 -0.038 0.000 0.727 47 A CB 0.995 19.967 19.000 -0.046 0.000 1.284 47 A HN 0.845 nan 8.150 nan 0.000 0.415 48 E N 1.525 121.705 120.200 -0.033 0.000 1.795 48 E HA 0.056 4.406 4.350 0.000 0.000 0.261 48 E C 0.225 176.811 176.600 -0.025 0.000 1.238 48 E CA -0.221 56.162 56.400 -0.028 0.000 1.001 48 E CB -0.105 29.579 29.700 -0.026 0.000 1.065 48 E HN 0.499 nan 8.360 nan 0.000 0.418 49 R N 3.898 124.384 120.500 -0.024 0.000 2.561 49 R HA -0.079 4.261 4.340 0.000 0.000 0.347 49 R C 0.822 177.115 176.300 -0.012 0.000 0.916 49 R CA 0.185 56.273 56.100 -0.021 0.000 1.063 49 R CB 0.262 30.553 30.300 -0.015 0.000 0.916 49 R HN 0.485 nan 8.270 nan 0.000 0.410 50 R N 2.612 123.105 120.500 -0.012 0.000 2.161 50 R HA -0.063 4.277 4.340 0.000 0.000 0.213 50 R C 0.996 177.301 176.300 0.008 0.000 1.055 50 R CA 1.218 57.317 56.100 -0.002 0.000 0.996 50 R CB -0.520 29.778 30.300 -0.002 0.000 0.901 50 R HN 0.715 nan 8.270 nan 0.000 0.456 51 N N 1.565 120.266 118.700 0.001 0.000 2.906 51 N HA 0.284 5.024 4.740 0.000 0.000 0.282 51 N C 0.266 175.799 175.510 0.039 0.000 1.293 51 N CA 0.691 53.747 53.050 0.011 0.000 1.059 51 N CB -1.102 37.378 38.487 -0.011 0.000 1.388 51 N HN 0.191 nan 8.380 nan 0.000 0.533 52 I N 0.838 121.438 120.570 0.050 0.000 2.312 52 I HA 0.707 4.877 4.170 0.000 0.000 0.291 52 I C 0.116 176.309 176.117 0.126 0.000 1.031 52 I CA -0.742 60.593 61.300 0.059 0.000 1.293 52 I CB 0.064 38.079 38.000 0.026 0.000 1.403 52 I HN 0.786 nan 8.210 nan 0.000 0.484 53 H N 4.317 123.386 119.070 -0.001 0.000 3.057 53 H HA 0.504 5.060 4.556 0.000 0.000 0.308 53 H C -0.294 175.036 175.328 0.003 0.000 1.276 53 H CA 0.098 56.146 56.048 0.001 0.000 1.325 53 H CB 1.441 31.203 29.762 0.001 0.000 1.963 53 H HN 0.796 nan 8.280 nan 0.000 0.524 54 K N 3.702 124.095 120.400 -0.012 0.000 3.006 54 K HA 0.467 4.787 4.320 0.000 0.000 0.262 54 K C 0.539 177.291 176.600 0.253 0.000 1.289 54 K CA 0.365 56.702 56.287 0.083 0.000 1.245 54 K CB -0.739 31.723 32.500 -0.063 0.000 1.614 54 K HN 0.513 nan 8.250 nan 0.000 0.322 55 L N -1.282 120.145 121.223 0.340 0.000 4.127 55 L HA 0.200 4.540 4.340 0.000 0.000 0.417 55 L C 0.097 177.007 176.870 0.066 0.000 0.966 55 L CA -0.278 54.663 54.840 0.168 0.000 1.651 55 L CB 0.250 42.397 42.059 0.146 0.000 2.127 55 L HN 0.334 nan 8.230 nan 0.000 0.623 56 L N 1.036 122.297 121.223 0.064 0.000 2.483 56 L HA -0.041 4.299 4.340 0.000 0.000 0.276 56 L C 0.791 177.690 176.870 0.049 0.000 1.213 56 L CA 0.606 55.462 54.840 0.027 0.000 0.843 56 L CB 0.412 42.489 42.059 0.030 0.000 1.107 56 L HN 0.097 nan 8.230 nan 0.000 0.487 57 D N -0.112 120.317 120.400 0.049 0.000 2.389 57 D HA -0.050 4.590 4.640 0.000 0.000 0.206 57 D C -0.122 176.225 176.300 0.078 0.000 1.055 57 D CA -0.127 53.908 54.000 0.057 0.000 0.856 57 D CB 0.413 41.244 40.800 0.052 0.000 0.957 57 D HN 0.406 nan 8.370 nan 0.000 0.509 58 E N 0.211 120.469 120.200 0.096 0.000 0.669 58 E HA -0.141 4.209 4.350 0.000 0.000 0.361 58 E C 0.086 176.793 176.600 0.178 0.000 0.875 58 E CA 0.377 56.865 56.400 0.146 0.000 1.363 58 E CB -0.160 29.602 29.700 0.102 0.000 0.339 58 E HN 0.151 nan 8.360 nan 0.000 0.363 59 V N 3.540 123.622 119.914 0.280 0.000 3.121 59 V HA 0.178 4.298 4.120 0.000 0.000 0.344 59 V C 0.147 176.305 176.094 0.107 0.000 1.390 59 V CA -0.022 62.369 62.300 0.151 0.000 1.177 59 V CB -0.416 31.435 31.823 0.046 0.000 1.163 59 V HN 0.284 nan 8.190 nan 0.000 0.484 60 F N -1.194 118.818 119.950 0.104 0.000 2.483 60 F HA 0.578 5.106 4.527 0.000 0.000 0.329 60 F C 1.038 176.979 175.800 0.235 0.000 1.064 60 F CA -1.289 56.818 58.000 0.178 0.000 0.986 60 F CB 0.950 40.019 39.000 0.114 0.000 1.218 60 F HN -0.101 nan 8.300 nan 0.000 0.484 61 F N 0.121 120.162 119.950 0.151 0.000 2.192 61 F HA -0.140 4.387 4.527 0.000 0.000 0.301 61 F C 1.515 177.357 175.800 0.070 0.000 1.079 61 F CA 1.423 59.471 58.000 0.081 0.000 1.303 61 F CB -0.541 38.499 39.000 0.067 0.000 1.024 61 F HN 0.391 nan 8.300 nan 0.000 0.494 62 S N -2.408 113.466 115.700 0.290 0.000 2.800 62 S HA 0.332 4.802 4.470 0.000 0.000 0.293 62 S C 0.386 175.006 174.600 0.033 0.000 1.209 62 S CA -0.261 58.001 58.200 0.103 0.000 0.884 62 S CB 1.125 64.334 63.200 0.015 0.000 1.244 62 S HN 0.164 nan 8.310 nan 0.000 0.540 63 E N -0.602 119.547 120.200 -0.085 0.000 2.500 63 E HA 0.351 4.701 4.350 0.000 0.000 0.217 63 E C 0.092 176.545 176.600 -0.245 0.000 0.848 63 E CA 0.012 56.326 56.400 -0.143 0.000 1.217 63 E CB 0.279 29.929 29.700 -0.083 0.000 1.217 63 E HN 0.520 nan 8.360 nan 0.000 0.573 64 K N 0.575 120.799 120.400 -0.294 0.000 2.586 64 K HA 0.288 4.608 4.320 0.000 0.000 0.198 64 K C -0.421 175.876 176.600 -0.505 0.000 1.170 64 K CA -0.221 55.836 56.287 -0.384 0.000 1.069 64 K CB 1.775 34.171 32.500 -0.174 0.000 0.944 64 K HN -0.016 nan 8.250 nan 0.000 0.572 65 I N 1.738 122.015 120.570 -0.488 0.000 2.354 65 I HA 0.308 4.478 4.170 0.000 0.000 0.292 65 I C -0.543 175.338 176.117 -0.394 0.000 0.989 65 I CA -0.595 60.517 61.300 -0.315 0.000 1.188 65 I CB 0.425 38.366 38.000 -0.098 0.000 1.342 65 I HN 0.035 nan 8.210 nan 0.000 0.457 66 Y N 4.342 124.653 120.300 0.018 0.000 2.409 66 Y HA 0.370 4.920 4.550 0.000 0.000 0.343 66 Y C 0.400 176.314 175.900 0.024 0.000 0.973 66 Y CA -0.905 57.203 58.100 0.013 0.000 1.064 66 Y CB 2.348 40.803 38.460 -0.008 0.000 1.207 66 Y HN 0.408 nan 8.280 nan 0.000 0.452 67 K N 4.265 124.777 120.400 0.188 0.000 2.262 67 K HA 0.411 4.731 4.320 0.000 0.000 0.282 67 K C -0.542 176.116 176.600 0.096 0.000 1.066 67 K CA -0.096 56.260 56.287 0.114 0.000 0.901 67 K CB 0.498 33.031 32.500 0.054 0.000 1.089 67 K HN 0.822 nan 8.250 nan 0.000 0.476 68 L N 2.452 123.734 121.223 0.098 0.000 2.496 68 L HA 0.172 4.512 4.340 0.000 0.000 0.189 68 L C 1.230 178.134 176.870 0.056 0.000 1.308 68 L CA -0.372 54.511 54.840 0.070 0.000 0.912 68 L CB -0.737 41.376 42.059 0.090 0.000 1.148 68 L HN 0.619 nan 8.230 nan 0.000 0.537 69 N N -0.113 118.625 118.700 0.063 0.000 2.294 69 N HA -0.073 4.667 4.740 0.000 0.000 0.275 69 N C 0.729 176.279 175.510 0.068 0.000 1.291 69 N CA 0.414 53.498 53.050 0.057 0.000 0.933 69 N CB 0.394 38.912 38.487 0.053 0.000 1.096 69 N HN 0.182 nan 8.380 nan 0.000 0.525 70 E N -1.281 118.962 120.200 0.072 0.000 2.389 70 E HA 0.026 4.376 4.350 0.000 0.000 0.199 70 E C -0.374 176.282 176.600 0.093 0.000 0.978 70 E CA 0.309 56.754 56.400 0.074 0.000 0.912 70 E CB 0.266 30.007 29.700 0.069 0.000 0.907 70 E HN 0.478 nan 8.360 nan 0.000 0.494 71 D N -0.259 120.208 120.400 0.112 0.000 2.395 71 D HA 0.178 4.818 4.640 0.000 0.000 0.213 71 D C 0.163 176.555 176.300 0.153 0.000 1.110 71 D CA 0.326 54.419 54.000 0.154 0.000 0.835 71 D CB 0.689 41.611 40.800 0.203 0.000 0.965 71 D HN 0.140 nan 8.370 nan 0.000 0.505 72 M N 0.085 119.762 119.600 0.129 0.000 2.531 72 M HA 0.675 5.155 4.480 0.000 0.000 0.286 72 M C -1.296 175.090 176.300 0.144 0.000 1.232 72 M CA -0.802 54.586 55.300 0.146 0.000 0.877 72 M CB 3.209 35.888 32.600 0.131 0.000 1.726 72 M HN -0.153 nan 8.290 nan 0.000 0.463 73 A N 0.889 123.809 122.820 0.167 0.000 2.609 73 A HA 0.944 5.264 4.320 0.000 0.000 0.291 73 A C -1.376 176.303 177.584 0.159 0.000 1.096 73 A CA -0.664 51.465 52.037 0.155 0.000 0.684 73 A CB 1.331 20.412 19.000 0.134 0.000 1.282 73 A HN 1.263 nan 8.150 nan 0.000 0.412 74 C N -1.040 118.338 119.300 0.130 0.000 3.320 74 C HA 0.965 5.425 4.460 0.000 0.000 0.335 74 C C -0.388 174.622 174.990 0.034 0.000 1.430 74 C CA -0.240 58.801 59.018 0.038 0.000 1.271 74 C CB 1.043 28.728 27.740 -0.091 0.000 1.609 74 C HN 1.711 nan 8.230 nan 0.000 0.457 75 S N -0.454 115.219 115.700 -0.046 0.000 2.595 75 S HA 0.898 5.368 4.470 0.000 0.000 0.281 75 S C -1.201 173.379 174.600 -0.034 0.000 1.117 75 S CA -0.331 57.846 58.200 -0.038 0.000 0.873 75 S CB 1.733 64.897 63.200 -0.060 0.000 1.108 75 S HN 1.246 nan 8.310 nan 0.000 0.477 76 V N 1.300 121.220 119.914 0.010 0.000 2.960 76 V HA 0.965 5.085 4.120 0.000 0.000 0.315 76 V C -0.351 175.748 176.094 0.008 0.000 1.087 76 V CA -0.782 61.531 62.300 0.022 0.000 0.982 76 V CB 1.718 33.604 31.823 0.106 0.000 1.039 76 V HN 1.084 nan 8.190 nan 0.000 0.437 77 A N 1.277 124.104 122.820 0.012 0.000 2.411 77 A HA 0.955 5.275 4.320 0.000 0.000 0.285 77 A C 0.093 177.694 177.584 0.030 0.000 1.129 77 A CA 0.283 52.330 52.037 0.017 0.000 0.736 77 A CB 1.072 20.080 19.000 0.013 0.000 1.186 77 A HN 1.956 nan 8.150 nan 0.000 0.445 78 G N 0.830 109.649 108.800 0.032 0.000 2.292 78 G HA2 0.331 4.291 3.960 0.000 0.000 0.194 78 G HA3 0.331 4.291 3.960 0.000 0.000 0.194 78 G C -1.308 173.611 174.900 0.032 0.000 1.329 78 G CA -0.438 44.684 45.100 0.035 0.000 1.100 78 G HN 0.834 nan 8.290 nan 0.000 0.470 79 I N 2.343 122.934 120.570 0.035 0.000 2.421 79 I HA 0.257 4.427 4.170 0.000 0.000 0.291 79 I C 2.226 178.362 176.117 0.032 0.000 1.089 79 I CA 0.882 62.200 61.300 0.030 0.000 1.354 79 I CB 1.018 39.038 38.000 0.033 0.000 1.413 79 I HN 0.778 nan 8.210 nan 0.000 0.513 80 T N 1.723 116.292 114.554 0.025 0.000 2.684 80 T HA -0.229 4.121 4.350 0.000 0.000 0.267 80 T C 1.965 176.677 174.700 0.020 0.000 1.036 80 T CA 1.654 63.772 62.100 0.030 0.000 1.148 80 T CB -0.512 68.365 68.868 0.016 0.000 0.863 80 T HN 0.644 nan 8.240 nan 0.000 0.436 81 S N 1.867 117.575 115.700 0.013 0.000 2.359 81 S HA -0.196 4.275 4.470 0.000 0.000 0.224 81 S C 1.816 176.427 174.600 0.019 0.000 1.035 81 S CA 1.585 59.791 58.200 0.010 0.000 1.018 81 S CB -1.089 62.119 63.200 0.013 0.000 0.876 81 S HN 0.509 nan 8.310 nan 0.000 0.448 82 D N 2.288 122.716 120.400 0.047 0.000 2.149 82 D HA 0.028 4.668 4.640 0.000 0.000 0.198 82 D C 2.197 178.502 176.300 0.008 0.000 0.990 82 D CA 1.488 55.553 54.000 0.108 0.000 0.839 82 D CB -0.559 40.330 40.800 0.148 0.000 0.948 82 D HN 0.573 nan 8.370 nan 0.000 0.460 83 A N 0.592 123.400 122.820 -0.020 0.000 1.898 83 A HA -0.170 4.151 4.320 0.000 0.000 0.216 83 A C 1.937 179.408 177.584 -0.189 0.000 1.181 83 A CA 1.207 53.193 52.037 -0.084 0.000 0.620 83 A CB -0.458 18.546 19.000 0.007 0.000 0.819 83 A HN 0.158 nan 8.150 nan 0.000 0.442 84 N N 0.273 118.886 118.700 -0.144 0.000 2.272 84 N HA -0.124 4.616 4.740 0.000 0.000 0.185 84 N C 1.651 177.052 175.510 -0.181 0.000 1.014 84 N CA 1.518 54.450 53.050 -0.198 0.000 0.870 84 N CB -0.399 38.033 38.487 -0.091 0.000 0.975 84 N HN 0.311 nan 8.380 nan 0.000 0.433 85 V N 1.491 121.324 119.914 -0.135 0.000 2.323 85 V HA -0.089 4.031 4.120 0.000 0.000 0.244 85 V C 2.355 178.312 176.094 -0.229 0.000 1.041 85 V CA 1.001 63.227 62.300 -0.124 0.000 1.025 85 V CB -0.365 31.441 31.823 -0.028 0.000 0.656 85 V HN 0.202 nan 8.190 nan 0.000 0.451 86 L N 0.523 121.542 121.223 -0.341 0.000 2.201 86 L HA -0.127 4.213 4.340 0.000 0.000 0.212 86 L C 2.673 179.395 176.870 -0.247 0.000 1.105 86 L CA 1.818 56.426 54.840 -0.385 0.000 0.775 86 L CB -0.955 40.828 42.059 -0.460 0.000 0.913 86 L HN 0.599 nan 8.230 nan 0.000 0.440 87 T N -3.778 110.611 114.554 -0.273 0.000 2.809 87 T HA -0.139 4.211 4.350 0.000 0.000 0.260 87 T C 1.827 176.412 174.700 -0.193 0.000 1.039 87 T CA 0.875 62.812 62.100 -0.272 0.000 1.141 87 T CB -0.420 68.111 68.868 -0.562 0.000 0.869 87 T HN 0.162 nan 8.240 nan 0.000 0.437 88 N N 1.906 120.492 118.700 -0.189 0.000 2.037 88 N HA -0.218 4.522 4.740 0.000 0.000 0.196 88 N C 1.948 177.407 175.510 -0.085 0.000 1.034 88 N CA 2.190 55.171 53.050 -0.115 0.000 0.861 88 N CB -0.484 37.949 38.487 -0.091 0.000 1.039 88 N HN 0.511 nan 8.380 nan 0.000 0.427 89 E N 0.615 120.756 120.200 -0.098 0.000 2.153 89 E HA -0.049 4.301 4.350 0.000 0.000 0.194 89 E C 2.266 178.828 176.600 -0.065 0.000 0.988 89 E CA 0.697 57.053 56.400 -0.074 0.000 0.811 89 E CB -0.400 29.243 29.700 -0.095 0.000 0.746 89 E HN 0.441 nan 8.360 nan 0.000 0.466 90 L N -0.219 120.959 121.223 -0.077 0.000 2.027 90 L HA -0.140 4.200 4.340 0.000 0.000 0.206 90 L C 2.620 179.473 176.870 -0.029 0.000 1.074 90 L CA 1.442 56.254 54.840 -0.048 0.000 0.745 90 L CB -0.237 41.813 42.059 -0.015 0.000 0.898 90 L HN 0.100 nan 8.230 nan 0.000 0.433 91 R N -0.303 120.179 120.500 -0.030 0.000 2.091 91 R HA -0.171 4.170 4.340 0.000 0.000 0.238 91 R C 2.257 178.556 176.300 -0.002 0.000 1.136 91 R CA 1.247 57.340 56.100 -0.011 0.000 0.959 91 R CB -0.446 29.843 30.300 -0.019 0.000 0.856 91 R HN 0.299 nan 8.270 nan 0.000 0.437 92 L N 0.394 121.612 121.223 -0.009 0.000 2.046 92 L HA -0.176 4.164 4.340 0.000 0.000 0.208 92 L C 2.345 179.225 176.870 0.018 0.000 1.077 92 L CA 1.273 56.116 54.840 0.004 0.000 0.747 92 L CB -0.330 41.728 42.059 -0.001 0.000 0.896 92 L HN 0.185 nan 8.230 nan 0.000 0.432 93 I N -0.393 120.181 120.570 0.007 0.000 2.361 93 I HA -0.286 3.884 4.170 0.000 0.000 0.251 93 I C 2.724 178.871 176.117 0.050 0.000 1.133 93 I CA 0.989 62.301 61.300 0.021 0.000 1.413 93 I CB -0.477 37.513 38.000 -0.016 0.000 1.073 93 I HN 0.226 nan 8.210 nan 0.000 0.424 94 A N 0.287 123.124 122.820 0.028 0.000 1.855 94 A HA -0.203 4.117 4.320 0.000 0.000 0.215 94 A C 2.296 179.944 177.584 0.106 0.000 1.191 94 A CA 1.248 53.310 52.037 0.042 0.000 0.613 94 A CB -0.457 18.554 19.000 0.019 0.000 0.829 94 A HN 0.332 nan 8.150 nan 0.000 0.442 95 Q N -0.271 119.575 119.800 0.077 0.000 2.124 95 Q HA -0.124 4.217 4.340 0.000 0.000 0.202 95 Q C 2.207 178.261 176.000 0.089 0.000 0.977 95 Q CA 1.383 57.233 55.803 0.078 0.000 0.850 95 Q CB -0.361 28.405 28.738 0.046 0.000 0.901 95 Q HN 0.685 nan 8.270 nan 0.000 0.429 96 R N -0.679 119.873 120.500 0.086 0.000 2.096 96 R HA -0.161 4.179 4.340 0.000 0.000 0.235 96 R C 2.149 178.512 176.300 0.105 0.000 1.127 96 R CA 1.336 57.477 56.100 0.068 0.000 0.968 96 R CB -0.369 29.966 30.300 0.058 0.000 0.861 96 R HN 0.272 nan 8.270 nan 0.000 0.440 97 Y N 1.169 121.510 120.300 0.068 0.000 2.163 97 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 97 Y C 2.137 178.142 175.900 0.174 0.000 1.136 97 Y CA 1.351 59.549 58.100 0.165 0.000 1.147 97 Y CB -0.179 38.356 38.460 0.125 0.000 0.987 97 Y HN -0.001 nan 8.280 nan 0.000 0.509 98 L N 0.044 121.466 121.223 0.330 0.000 2.079 98 L HA -0.180 4.160 4.340 0.000 0.000 0.210 98 L C 2.157 179.079 176.870 0.087 0.000 1.081 98 L CA 1.722 56.694 54.840 0.221 0.000 0.752 98 L CB -1.189 40.968 42.059 0.163 0.000 0.896 98 L HN 0.436 nan 8.230 nan 0.000 0.433 99 L N -0.240 121.007 121.223 0.041 0.000 1.976 99 L HA -0.239 4.101 4.340 0.000 0.000 0.209 99 L C 2.612 179.429 176.870 -0.090 0.000 1.071 99 L CA 2.398 57.228 54.840 -0.017 0.000 0.746 99 L CB -1.084 40.962 42.059 -0.022 0.000 0.890 99 L HN 0.594 nan 8.230 nan 0.000 0.432 100 Q N -1.897 117.797 119.800 -0.177 0.000 2.084 100 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 100 Q C 1.678 177.363 176.000 -0.525 0.000 0.978 100 Q CA 2.305 57.870 55.803 -0.397 0.000 0.844 100 Q CB -0.197 28.195 28.738 -0.577 0.000 0.898 100 Q HN 0.705 nan 8.270 nan 0.000 0.426 101 Y N -1.137 118.997 120.300 -0.277 0.000 2.442 101 Y HA 0.190 4.740 4.550 0.000 0.000 0.250 101 Y C 0.234 176.073 175.900 -0.101 0.000 1.113 101 Y CA -0.334 57.618 58.100 -0.248 0.000 1.273 101 Y CB 0.976 39.154 38.460 -0.471 0.000 1.138 101 Y HN -0.013 nan 8.280 nan 0.000 0.522 102 Q N 1.266 121.111 119.800 0.075 0.000 2.487 102 Q HA -0.222 4.118 4.340 0.000 0.000 0.279 102 Q C -0.524 175.547 176.000 0.118 0.000 1.228 102 Q CA 1.485 57.335 55.803 0.078 0.000 0.873 102 Q CB -2.067 26.697 28.738 0.043 0.000 1.260 102 Q HN 0.827 nan 8.270 nan 0.000 0.471 103 E N -2.176 118.137 120.200 0.188 0.000 2.363 103 E HA 0.617 4.967 4.350 0.000 0.000 0.281 103 E C -2.936 173.835 176.600 0.285 0.000 0.953 103 E CA -2.337 54.181 56.400 0.198 0.000 0.778 103 E CB 1.899 31.704 29.700 0.176 0.000 1.220 103 E HN -0.239 nan 8.360 nan 0.000 0.431 104 P HA -0.019 nan 4.420 nan 0.000 0.265 104 P C -0.270 177.020 177.300 -0.017 0.000 1.187 104 P CA 0.087 63.250 63.100 0.105 0.000 0.766 104 P CB 0.355 32.100 31.700 0.074 0.000 0.820 105 I N 5.056 125.483 120.570 -0.239 0.000 2.556 105 I HA 0.158 4.328 4.170 0.000 0.000 0.284 105 I C -2.144 173.654 176.117 -0.532 0.000 1.114 105 I CA -2.362 58.403 61.300 -0.893 0.000 1.418 105 I CB 0.736 38.258 38.000 -0.797 0.000 1.394 105 I HN 0.242 nan 8.210 nan 0.000 0.552 106 P HA -0.000 nan 4.420 nan 0.000 0.260 106 P C 0.561 177.702 177.300 -0.265 0.000 1.185 106 P CA -0.077 62.853 63.100 -0.282 0.000 0.763 106 P CB 0.408 31.941 31.700 -0.278 0.000 0.776 107 C N 3.267 122.473 119.300 -0.156 0.000 2.318 107 C HA -0.243 4.217 4.460 0.000 0.000 0.272 107 C C 2.455 177.225 174.990 -0.366 0.000 1.156 107 C CA 1.482 60.413 59.018 -0.145 0.000 1.783 107 C CB -1.346 26.430 27.740 0.061 0.000 2.023 107 C HN 0.717 nan 8.230 nan 0.000 0.437 108 E N -0.198 119.764 120.200 -0.398 0.000 2.097 108 E HA -0.283 4.067 4.350 0.000 0.000 0.196 108 E C 2.199 178.447 176.600 -0.587 0.000 1.000 108 E CA 1.440 57.410 56.400 -0.717 0.000 0.804 108 E CB -0.254 29.244 29.700 -0.337 0.000 0.740 108 E HN 0.677 nan 8.360 nan 0.000 0.454 109 Q N -0.142 119.420 119.800 -0.397 0.000 2.135 109 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 109 Q C 2.287 178.066 176.000 -0.369 0.000 0.981 109 Q CA 1.135 56.728 55.803 -0.349 0.000 0.856 109 Q CB -0.104 28.451 28.738 -0.305 0.000 0.902 109 Q HN 0.284 nan 8.270 nan 0.000 0.425 110 L N -0.173 120.814 121.223 -0.393 0.000 2.275 110 L HA -0.105 4.235 4.340 0.000 0.000 0.215 110 L C 1.813 178.417 176.870 -0.443 0.000 1.119 110 L CA 1.191 55.828 54.840 -0.338 0.000 0.790 110 L CB -0.052 41.842 42.059 -0.274 0.000 0.919 110 L HN -0.036 nan 8.230 nan 0.000 0.443 111 V N -0.812 118.706 119.914 -0.660 0.000 2.379 111 V HA -0.183 3.937 4.120 0.000 0.000 0.243 111 V C 2.589 178.233 176.094 -0.751 0.000 1.035 111 V CA 1.723 63.500 62.300 -0.872 0.000 1.035 111 V CB -1.028 30.080 31.823 -1.192 0.000 0.673 111 V HN 0.657 nan 8.190 nan 0.000 0.457 112 T N -0.456 113.632 114.554 -0.777 0.000 2.803 112 T HA -0.169 4.181 4.350 0.000 0.000 0.269 112 T C 1.909 176.420 174.700 -0.315 0.000 1.052 112 T CA 1.499 63.248 62.100 -0.585 0.000 1.136 112 T CB -0.501 68.127 68.868 -0.399 0.000 0.864 112 T HN 0.453 nan 8.240 nan 0.000 0.467 113 A N 2.023 124.675 122.820 -0.280 0.000 1.835 113 A HA 0.086 4.406 4.320 0.000 0.000 0.215 113 A C 2.307 179.809 177.584 -0.137 0.000 1.199 113 A CA 1.642 53.583 52.037 -0.161 0.000 0.615 113 A CB -1.140 17.778 19.000 -0.137 0.000 0.838 113 A HN 0.458 nan 8.150 nan 0.000 0.444 114 L N -0.383 120.734 121.223 -0.176 0.000 2.261 114 L HA -0.158 4.182 4.340 0.000 0.000 0.216 114 L C 2.300 179.109 176.870 -0.102 0.000 1.114 114 L CA 1.773 56.533 54.840 -0.133 0.000 0.777 114 L CB -0.687 41.292 42.059 -0.133 0.000 0.910 114 L HN 0.493 nan 8.230 nan 0.000 0.440 115 C N -0.574 118.648 119.300 -0.131 0.000 2.475 115 C HA -0.049 4.411 4.460 0.000 0.000 0.279 115 C C 2.201 177.191 174.990 0.000 0.000 1.322 115 C CA 0.547 59.532 59.018 -0.055 0.000 1.734 115 C CB -0.900 26.790 27.740 -0.082 0.000 2.005 115 C HN 0.551 nan 8.230 nan 0.000 0.495 116 D N 0.957 121.346 120.400 -0.017 0.000 2.218 116 D HA -0.058 4.582 4.640 0.000 0.000 0.204 116 D C 1.852 178.187 176.300 0.059 0.000 0.976 116 D CA 0.977 54.993 54.000 0.026 0.000 0.853 116 D CB -0.236 40.574 40.800 0.016 0.000 0.939 116 D HN 0.465 nan 8.370 nan 0.000 0.481 117 I N 0.412 121.018 120.570 0.060 0.000 2.233 117 I HA -0.189 3.981 4.170 0.000 0.000 0.243 117 I C 2.115 178.376 176.117 0.240 0.000 1.093 117 I CA 0.924 62.306 61.300 0.137 0.000 1.380 117 I CB -0.044 38.020 38.000 0.107 0.000 1.067 117 I HN -0.069 nan 8.210 nan 0.000 0.413 118 K N 0.235 120.734 120.400 0.164 0.000 2.097 118 K HA -0.201 4.119 4.320 0.000 0.000 0.205 118 K C 2.163 178.862 176.600 0.165 0.000 1.050 118 K CA 0.862 57.282 56.287 0.223 0.000 0.938 118 K CB -0.216 32.367 32.500 0.137 0.000 0.718 118 K HN 0.241 nan 8.250 nan 0.000 0.442 119 Q N 1.359 121.218 119.800 0.099 0.000 2.096 119 Q HA -0.162 4.179 4.340 0.000 0.000 0.204 119 Q C 1.942 177.936 176.000 -0.010 0.000 0.982 119 Q CA 1.973 57.809 55.803 0.055 0.000 0.850 119 Q CB -0.146 28.629 28.738 0.061 0.000 0.901 119 Q HN 0.295 nan 8.270 nan 0.000 0.422 120 A N -0.259 122.533 122.820 -0.047 0.000 1.877 120 A HA -0.180 4.140 4.320 0.000 0.000 0.216 120 A C 1.831 179.056 177.584 -0.599 0.000 1.186 120 A CA 1.327 53.145 52.037 -0.365 0.000 0.620 120 A CB -1.152 17.641 19.000 -0.345 0.000 0.822 120 A HN 0.484 nan 8.150 nan 0.000 0.443 121 Y N 0.970 121.059 120.300 -0.352 0.000 2.651 121 Y HA -0.140 4.410 4.550 0.000 0.000 0.293 121 Y C 2.635 178.373 175.900 -0.270 0.000 1.151 121 Y CA 1.600 59.511 58.100 -0.316 0.000 1.362 121 Y CB -0.240 38.104 38.460 -0.194 0.000 0.973 121 Y HN 0.547 nan 8.280 nan 0.000 0.561 122 T N -4.717 109.766 114.554 -0.119 0.000 3.010 122 T HA 0.052 4.402 4.350 0.000 0.000 0.257 122 T C 1.458 176.058 174.700 -0.168 0.000 1.020 122 T CA 0.188 62.218 62.100 -0.118 0.000 0.938 122 T CB 0.261 69.084 68.868 -0.074 0.000 1.049 122 T HN 0.345 nan 8.240 nan 0.000 0.522 123 Q N -0.052 119.633 119.800 -0.192 0.000 2.402 123 Q HA 0.376 4.717 4.340 0.000 0.000 0.231 123 Q C -0.235 175.804 176.000 0.065 0.000 0.888 123 Q CA 0.079 55.844 55.803 -0.064 0.000 0.938 123 Q CB 0.515 29.302 28.738 0.081 0.000 1.086 123 Q HN 0.709 nan 8.270 nan 0.000 0.543 124 F N -4.760 115.131 119.950 -0.098 0.000 2.711 124 F HA 0.685 5.212 4.527 0.000 0.000 0.313 124 F C 0.465 176.180 175.800 -0.141 0.000 1.141 124 F CA -0.386 57.551 58.000 -0.104 0.000 0.941 124 F CB 0.723 39.670 39.000 -0.088 0.000 1.349 124 F HN -0.061 nan 8.300 nan 0.000 0.464 125 G N -0.411 108.467 108.800 0.130 0.000 2.232 125 G HA2 0.212 4.172 3.960 0.000 0.000 0.226 125 G HA3 0.212 4.172 3.960 0.000 0.000 0.226 125 G C 1.406 176.280 174.900 -0.043 0.000 0.996 125 G CA 0.588 45.680 45.100 -0.012 0.000 0.626 125 G HN 2.584 nan 8.290 nan 0.000 0.509 126 G N -0.160 108.617 108.800 -0.039 0.000 2.175 126 G HA2 -0.295 3.665 3.960 0.000 0.000 0.265 126 G HA3 -0.295 3.665 3.960 0.000 0.000 0.265 126 G C 0.481 175.361 174.900 -0.033 0.000 0.979 126 G CA 1.612 46.696 45.100 -0.027 0.000 0.663 126 G HN 0.978 nan 8.290 nan 0.000 0.533 127 K N 0.287 120.654 120.400 -0.055 0.000 2.090 127 K HA 0.461 4.781 4.320 0.000 0.000 0.249 127 K C 0.970 177.558 176.600 -0.019 0.000 0.995 127 K CA -0.678 55.597 56.287 -0.021 0.000 0.914 127 K CB 0.975 33.489 32.500 0.023 0.000 1.057 127 K HN 0.670 nan 8.250 nan 0.000 0.462 128 R N 1.077 121.550 120.500 -0.046 0.000 2.490 128 R HA 0.323 4.663 4.340 0.000 0.000 0.278 128 R C -2.131 174.070 176.300 -0.165 0.000 1.069 128 R CA -1.296 54.756 56.100 -0.081 0.000 1.080 128 R CB -0.088 30.163 30.300 -0.081 0.000 1.030 128 R HN 0.311 nan 8.270 nan 0.000 0.491 129 P HA 0.044 nan 4.420 nan 0.000 0.275 129 P C -0.875 176.230 177.300 -0.325 0.000 1.266 129 P CA -0.318 62.659 63.100 -0.205 0.000 0.793 129 P CB 0.427 32.100 31.700 -0.044 0.000 1.074 130 F N -0.968 118.875 119.950 -0.179 0.000 2.399 130 F HA 0.364 4.891 4.527 0.000 0.000 0.342 130 F C 1.768 177.524 175.800 -0.073 0.000 1.106 130 F CA 0.176 58.082 58.000 -0.156 0.000 1.196 130 F CB 0.185 39.071 39.000 -0.191 0.000 1.163 130 F HN 0.295 nan 8.300 nan 0.000 0.547 131 G N 2.362 111.232 108.800 0.116 0.000 3.506 131 G HA2 0.481 4.441 3.960 0.000 0.000 0.268 131 G HA3 0.481 4.441 3.960 0.000 0.000 0.268 131 G C -1.038 173.910 174.900 0.079 0.000 0.959 131 G CA -0.148 44.997 45.100 0.076 0.000 1.823 131 G HN 0.428 nan 8.290 nan 0.000 0.615 132 V N -0.077 119.892 119.914 0.091 0.000 3.012 132 V HA 0.658 4.778 4.120 0.000 0.000 0.307 132 V C -0.444 175.686 176.094 0.060 0.000 1.166 132 V CA -0.761 61.575 62.300 0.060 0.000 0.974 132 V CB 2.419 34.261 31.823 0.031 0.000 1.040 132 V HN 0.333 nan 8.190 nan 0.000 0.428 133 S N 3.289 119.018 115.700 0.048 0.000 2.557 133 S HA 0.884 5.354 4.470 0.000 0.000 0.291 133 S C -1.202 173.408 174.600 0.018 0.000 1.116 133 S CA -0.420 57.816 58.200 0.061 0.000 0.992 133 S CB 1.390 64.630 63.200 0.066 0.000 1.028 133 S HN 0.472 nan 8.310 nan 0.000 0.484 134 L N 2.957 124.183 121.223 0.005 0.000 2.354 134 L HA 0.664 5.004 4.340 0.000 0.000 0.264 134 L C -0.947 175.780 176.870 -0.239 0.000 1.008 134 L CA -0.500 54.228 54.840 -0.186 0.000 0.819 134 L CB 1.257 43.062 42.059 -0.424 0.000 1.339 134 L HN 0.455 nan 8.230 nan 0.000 0.420 135 L N 2.210 123.255 121.223 -0.297 0.000 2.313 135 L HA 0.536 4.876 4.340 0.000 0.000 0.283 135 L C -1.324 175.389 176.870 -0.261 0.000 1.013 135 L CA -0.543 54.223 54.840 -0.125 0.000 0.816 135 L CB 1.149 43.197 42.059 -0.017 0.000 1.236 135 L HN 0.465 nan 8.230 nan 0.000 0.419 136 Y N 4.170 124.593 120.300 0.205 0.000 2.364 136 Y HA 0.667 5.217 4.550 0.000 0.000 0.340 136 Y C 0.146 176.186 175.900 0.234 0.000 0.975 136 Y CA -0.964 57.261 58.100 0.208 0.000 1.089 136 Y CB 1.673 40.267 38.460 0.222 0.000 1.192 136 Y HN 0.367 nan 8.280 nan 0.000 0.454 137 I N 0.081 120.848 120.570 0.328 0.000 2.647 137 I HA 1.098 5.268 4.170 0.000 0.000 0.295 137 I C -0.182 176.103 176.117 0.280 0.000 1.078 137 I CA -0.669 60.802 61.300 0.284 0.000 1.048 137 I CB 2.433 40.564 38.000 0.218 0.000 1.239 137 I HN 0.706 nan 8.210 nan 0.000 0.421 138 G N 3.252 112.227 108.800 0.292 0.000 2.428 138 G HA2 0.430 4.390 3.960 0.000 0.000 0.304 138 G HA3 0.430 4.390 3.960 0.000 0.000 0.304 138 G C -2.952 172.096 174.900 0.246 0.000 1.303 138 G CA -0.758 44.496 45.100 0.257 0.000 0.825 138 G HN 0.870 nan 8.290 nan 0.000 0.484 139 W N 1.289 122.562 121.300 -0.046 0.000 2.998 139 W HA 0.616 5.276 4.660 0.000 0.000 0.335 139 W C -1.599 174.853 176.519 -0.111 0.000 1.110 139 W CA -0.500 56.722 57.345 -0.206 0.000 1.230 139 W CB 2.061 31.247 29.460 -0.457 0.000 1.405 139 W HN 0.858 nan 8.180 nan 0.000 0.493 140 D N 2.903 122.711 120.400 -0.988 0.000 2.927 140 D HA 0.167 4.807 4.640 0.000 0.000 0.219 140 D C -0.068 175.468 176.300 -1.273 0.000 1.248 140 D CA -0.827 52.631 54.000 -0.903 0.000 0.861 140 D CB 1.631 42.234 40.800 -0.328 0.000 1.677 140 D HN 0.468 nan 8.370 nan 0.000 0.511 141 K N 0.952 120.646 120.400 -1.178 0.000 2.703 141 K HA -0.193 4.127 4.320 0.000 0.000 0.198 141 K C -0.027 176.095 176.600 -0.796 0.000 1.017 141 K CA 0.944 56.711 56.287 -0.866 0.000 0.961 141 K CB -0.474 31.719 32.500 -0.512 0.000 0.793 141 K HN 0.484 nan 8.250 nan 0.000 0.489 142 H N -1.238 117.472 119.070 -0.600 0.000 2.735 142 H HA 0.101 4.657 4.556 0.000 0.000 0.250 142 H C 0.110 174.868 175.328 -0.950 0.000 0.948 142 H CA 0.593 56.205 56.048 -0.727 0.000 1.137 142 H CB 0.594 29.906 29.762 -0.750 0.000 1.440 142 H HN 0.331 nan 8.280 nan 0.000 0.444 143 Y N -0.164 120.049 120.300 -0.145 0.000 2.809 143 Y HA 0.286 4.836 4.550 0.000 0.000 0.251 143 Y C 1.598 177.397 175.900 -0.168 0.000 1.136 143 Y CA -0.009 58.035 58.100 -0.093 0.000 1.185 143 Y CB 0.922 39.372 38.460 -0.016 0.000 1.260 143 Y HN 0.250 nan 8.280 nan 0.000 0.576 144 G N 1.796 110.364 108.800 -0.387 0.000 2.700 144 G HA2 -0.393 3.567 3.960 0.000 0.000 0.350 144 G HA3 -0.393 3.567 3.960 0.000 0.000 0.350 144 G C -0.031 174.685 174.900 -0.306 0.000 1.250 144 G CA 0.687 45.381 45.100 -0.677 0.000 0.978 144 G HN 0.212 nan 8.290 nan 0.000 0.551 145 F N 2.260 122.366 119.950 0.261 0.000 2.484 145 F HA 0.575 5.102 4.527 0.000 0.000 0.360 145 F C 1.047 176.927 175.800 0.134 0.000 1.101 145 F CA 0.531 58.680 58.000 0.248 0.000 1.251 145 F CB 1.115 40.256 39.000 0.235 0.000 1.132 145 F HN 0.439 nan 8.300 nan 0.000 0.570 146 Q N 2.559 122.529 119.800 0.283 0.000 2.435 146 Q HA 0.622 4.962 4.340 0.000 0.000 0.282 146 Q C -1.853 174.204 176.000 0.095 0.000 1.020 146 Q CA -1.139 54.726 55.803 0.104 0.000 0.820 146 Q CB 3.166 31.975 28.738 0.117 0.000 1.436 146 Q HN 0.573 nan 8.270 nan 0.000 0.395 147 L N 1.334 122.497 121.223 -0.100 0.000 2.385 147 L HA 0.636 4.976 4.340 0.000 0.000 0.273 147 L C -2.050 174.740 176.870 -0.134 0.000 0.990 147 L CA -0.183 54.678 54.840 0.035 0.000 0.821 147 L CB 1.238 43.358 42.059 0.101 0.000 1.279 147 L HN 0.615 nan 8.230 nan 0.000 0.412 148 Y N 2.544 123.038 120.300 0.323 0.000 2.545 148 Y HA 0.636 5.186 4.550 0.000 0.000 0.348 148 Y C -0.530 175.689 175.900 0.531 0.000 1.002 148 Y CA -0.544 57.785 58.100 0.382 0.000 1.039 148 Y CB 2.120 40.751 38.460 0.285 0.000 1.271 148 Y HN 0.614 nan 8.280 nan 0.000 0.467 149 Q N 1.655 121.885 119.800 0.715 0.000 2.372 149 Q HA 0.710 5.050 4.340 0.000 0.000 0.273 149 Q C -1.653 174.682 176.000 0.559 0.000 1.078 149 Q CA -0.795 55.359 55.803 0.585 0.000 0.806 149 Q CB 2.023 31.113 28.738 0.586 0.000 1.332 149 Q HN 0.741 nan 8.270 nan 0.000 0.435 150 S N 2.370 118.350 115.700 0.466 0.000 2.536 150 S HA 0.590 5.060 4.470 0.000 0.000 0.287 150 S C -1.149 173.599 174.600 0.246 0.000 1.101 150 S CA -0.912 57.520 58.200 0.386 0.000 0.950 150 S CB 1.798 65.262 63.200 0.440 0.000 1.056 150 S HN 0.591 nan 8.310 nan 0.000 0.481 151 D N 2.409 122.934 120.400 0.209 0.000 2.272 151 D HA 0.404 5.044 4.640 0.000 0.000 0.247 151 D C -1.811 174.568 176.300 0.131 0.000 0.990 151 D CA -1.951 52.141 54.000 0.153 0.000 0.931 151 D CB 1.613 42.499 40.800 0.144 0.000 1.195 151 D HN 0.315 nan 8.370 nan 0.000 0.477 152 P HA -0.090 nan 4.420 nan 0.000 0.239 152 P C 0.856 178.219 177.300 0.104 0.000 1.184 152 P CA 0.673 63.843 63.100 0.115 0.000 0.760 152 P CB 0.153 31.917 31.700 0.106 0.000 0.884 153 S N -1.603 114.155 115.700 0.097 0.000 2.527 153 S HA 0.256 4.726 4.470 0.000 0.000 0.222 153 S C 1.598 176.251 174.600 0.089 0.000 0.985 153 S CA 0.538 58.786 58.200 0.080 0.000 0.921 153 S CB -1.057 62.190 63.200 0.079 0.000 0.772 153 S HN 0.275 nan 8.310 nan 0.000 0.529 154 G N 1.208 110.073 108.800 0.109 0.000 2.140 154 G HA2 -0.230 3.730 3.960 0.000 0.000 0.211 154 G HA3 -0.230 3.730 3.960 0.000 0.000 0.211 154 G C -0.304 174.684 174.900 0.147 0.000 1.013 154 G CA -0.012 45.154 45.100 0.110 0.000 0.705 154 G HN 0.643 nan 8.290 nan 0.000 0.508 155 N N -0.488 118.314 118.700 0.169 0.000 2.370 155 N HA 0.786 5.527 4.740 0.000 0.000 0.303 155 N C -0.404 175.283 175.510 0.294 0.000 1.103 155 N CA -0.682 52.487 53.050 0.198 0.000 0.848 155 N CB 1.462 40.028 38.487 0.132 0.000 1.235 155 N HN 0.549 nan 8.380 nan 0.000 0.496 156 Y N -0.793 119.555 120.300 0.080 0.000 2.670 156 Y HA 0.741 5.291 4.550 0.000 0.000 0.334 156 Y C -1.029 174.913 175.900 0.070 0.000 1.185 156 Y CA -0.868 57.300 58.100 0.113 0.000 1.053 156 Y CB 1.193 39.689 38.460 0.060 0.000 1.298 156 Y HN 0.534 nan 8.280 nan 0.000 0.459 157 G N -0.464 108.330 108.800 -0.011 0.000 2.632 157 G HA2 0.498 4.458 3.960 0.000 0.000 0.292 157 G HA3 0.498 4.458 3.960 0.000 0.000 0.292 157 G C -1.513 173.268 174.900 -0.197 0.000 1.465 157 G CA -0.421 44.470 45.100 -0.348 0.000 0.824 157 G HN 1.157 nan 8.290 nan 0.000 0.509 158 G N -0.904 107.636 108.800 -0.434 0.000 2.332 158 G HA2 0.542 4.502 3.960 0.000 0.000 0.310 158 G HA3 0.542 4.502 3.960 0.000 0.000 0.310 158 G C -1.037 173.470 174.900 -0.655 0.000 1.123 158 G CA -0.527 44.194 45.100 -0.631 0.000 0.873 158 G HN 0.513 nan 8.290 nan 0.000 0.460 159 W N 1.362 122.553 121.300 -0.181 0.000 2.736 159 W HA 0.469 5.129 4.660 0.000 0.000 0.335 159 W C 1.031 177.497 176.519 -0.089 0.000 1.059 159 W CA -0.991 56.297 57.345 -0.094 0.000 1.226 159 W CB 2.444 31.883 29.460 -0.034 0.000 1.416 159 W HN 0.489 nan 8.180 nan 0.000 0.505 160 K N 1.971 122.493 120.400 0.204 0.000 2.296 160 K HA 0.297 4.617 4.320 0.000 0.000 0.200 160 K C 0.373 177.045 176.600 0.119 0.000 1.048 160 K CA 0.708 57.060 56.287 0.108 0.000 0.966 160 K CB 0.233 32.781 32.500 0.081 0.000 0.754 160 K HN 0.376 nan 8.250 nan 0.000 0.466 161 A N 0.163 123.085 122.820 0.171 0.000 2.565 161 A HA 0.518 4.838 4.320 0.000 0.000 0.298 161 A C -0.874 176.700 177.584 -0.017 0.000 1.062 161 A CA -0.593 51.489 52.037 0.075 0.000 0.723 161 A CB 1.729 20.748 19.000 0.031 0.000 1.282 161 A HN -0.059 nan 8.150 nan 0.000 0.400 162 T N -0.505 113.987 114.554 -0.105 0.000 2.686 162 T HA 0.594 4.944 4.350 0.000 0.000 0.308 162 T C -1.706 172.875 174.700 -0.200 0.000 1.667 162 T CA 0.333 62.250 62.100 -0.305 0.000 0.987 162 T CB 1.004 69.443 68.868 -0.714 0.000 1.652 162 T HN 2.253 nan 8.240 nan 0.000 0.496 163 C N 2.771 121.932 119.300 -0.232 0.000 2.994 163 C HA 0.926 5.386 4.460 0.000 0.000 0.304 163 C C -1.862 173.053 174.990 -0.125 0.000 1.273 163 C CA -0.527 58.408 59.018 -0.138 0.000 1.537 163 C CB 0.811 28.484 27.740 -0.112 0.000 2.001 163 C HN 0.808 nan 8.230 nan 0.000 0.471 164 I N 3.112 123.640 120.570 -0.071 0.000 2.802 164 I HA 0.746 4.916 4.170 0.000 0.000 0.298 164 I C 0.599 176.703 176.117 -0.022 0.000 1.176 164 I CA 0.954 62.230 61.300 -0.040 0.000 1.025 164 I CB 1.154 39.144 38.000 -0.016 0.000 1.243 164 I HN 1.291 nan 8.210 nan 0.000 0.424 165 G N 5.224 114.022 108.800 -0.003 0.000 2.416 165 G HA2 -0.192 3.768 3.960 0.000 0.000 0.203 165 G HA3 -0.192 3.768 3.960 0.000 0.000 0.203 165 G C -0.453 174.451 174.900 0.007 0.000 1.227 165 G CA -0.512 44.594 45.100 0.010 0.000 1.041 165 G HN 0.711 nan 8.290 nan 0.000 0.546 166 N N 1.822 120.520 118.700 -0.003 0.000 2.412 166 N HA 0.209 4.949 4.740 0.000 0.000 0.254 166 N C 1.106 176.596 175.510 -0.033 0.000 1.232 166 N CA 1.137 54.172 53.050 -0.025 0.000 0.880 166 N CB -0.108 38.355 38.487 -0.040 0.000 1.076 166 N HN 0.745 nan 8.380 nan 0.000 0.458 167 N N 0.424 119.101 118.700 -0.038 0.000 2.696 167 N HA -0.230 4.510 4.740 0.000 0.000 0.249 167 N C -0.336 175.150 175.510 -0.040 0.000 1.090 167 N CA 0.838 53.865 53.050 -0.038 0.000 0.716 167 N CB -1.414 37.048 38.487 -0.042 0.000 1.020 167 N HN 0.496 nan 8.380 nan 0.000 0.548 168 S N -1.425 114.254 115.700 -0.036 0.000 2.981 168 S HA 0.309 4.779 4.470 0.000 0.000 0.235 168 S C 1.338 175.901 174.600 -0.061 0.000 0.983 168 S CA 0.571 58.740 58.200 -0.052 0.000 1.051 168 S CB -0.050 63.124 63.200 -0.043 0.000 0.814 168 S HN 0.547 nan 8.310 nan 0.000 0.518 169 A N 0.105 122.895 122.820 -0.049 0.000 1.975 169 A HA 0.680 5.000 4.320 0.000 0.000 0.197 169 A C 2.052 179.608 177.584 -0.046 0.000 1.537 169 A CA 0.583 52.592 52.037 -0.046 0.000 0.972 169 A CB -0.975 18.008 19.000 -0.028 0.000 1.019 169 A HN 0.624 nan 8.150 nan 0.000 0.488 170 A N 0.242 123.037 122.820 -0.041 0.000 2.014 170 A HA 0.315 4.635 4.320 0.000 0.000 0.218 170 A C 2.295 179.852 177.584 -0.044 0.000 1.163 170 A CA 1.845 53.860 52.037 -0.037 0.000 0.652 170 A CB -0.689 18.292 19.000 -0.032 0.000 0.808 170 A HN 1.024 nan 8.150 nan 0.000 0.449 171 A N -0.461 122.326 122.820 -0.055 0.000 1.897 171 A HA 0.115 4.435 4.320 0.000 0.000 0.215 171 A C 2.180 179.718 177.584 -0.076 0.000 1.181 171 A CA 1.515 53.514 52.037 -0.064 0.000 0.620 171 A CB -0.804 18.154 19.000 -0.071 0.000 0.821 171 A HN 0.290 nan 8.150 nan 0.000 0.443 172 V N 1.071 120.929 119.914 -0.093 0.000 2.222 172 V HA -0.291 3.829 4.120 0.000 0.000 0.240 172 V C 2.990 179.039 176.094 -0.076 0.000 1.040 172 V CA 2.600 64.831 62.300 -0.115 0.000 0.988 172 V CB -1.323 30.416 31.823 -0.141 0.000 0.633 172 V HN 0.803 nan 8.190 nan 0.000 0.452 173 S N 0.178 115.843 115.700 -0.057 0.000 2.399 173 S HA -0.434 4.036 4.470 0.000 0.000 0.235 173 S C 2.002 176.585 174.600 -0.028 0.000 1.063 173 S CA 2.667 60.846 58.200 -0.035 0.000 1.070 173 S CB -0.885 62.299 63.200 -0.026 0.000 0.904 173 S HN 0.527 nan 8.310 nan 0.000 0.456 174 M N 1.271 120.852 119.600 -0.031 0.000 2.065 174 M HA -0.064 4.416 4.480 0.000 0.000 0.259 174 M C 2.204 178.491 176.300 -0.022 0.000 1.071 174 M CA 1.903 57.188 55.300 -0.024 0.000 1.109 174 M CB -0.367 32.217 32.600 -0.027 0.000 1.313 174 M HN 0.382 nan 8.290 nan 0.000 0.408 175 L N -0.059 121.144 121.223 -0.032 0.000 2.083 175 L HA -0.220 4.120 4.340 0.000 0.000 0.209 175 L C 2.446 179.306 176.870 -0.017 0.000 1.083 175 L CA 1.333 56.157 54.840 -0.027 0.000 0.752 175 L CB -0.859 41.175 42.059 -0.041 0.000 0.899 175 L HN 0.381 nan 8.230 nan 0.000 0.433 176 K N 0.208 120.594 120.400 -0.022 0.000 2.442 176 K HA -0.242 4.078 4.320 0.000 0.000 0.200 176 K C 1.896 178.497 176.600 0.003 0.000 1.045 176 K CA 1.711 57.994 56.287 -0.007 0.000 0.937 176 K CB 0.121 32.613 32.500 -0.014 0.000 0.757 176 K HN 0.489 nan 8.250 nan 0.000 0.474 177 Q N -0.364 119.436 119.800 -0.001 0.000 2.384 177 Q HA 0.038 4.378 4.340 0.000 0.000 0.264 177 Q C 0.781 176.783 176.000 0.004 0.000 0.825 177 Q CA 0.451 56.255 55.803 0.003 0.000 0.984 177 Q CB 0.324 29.063 28.738 0.001 0.000 1.183 177 Q HN 0.380 nan 8.270 nan 0.000 0.537 178 D N -0.350 120.051 120.400 0.001 0.000 2.358 178 D HA 0.288 4.929 4.640 0.000 0.000 0.224 178 D C 0.064 176.366 176.300 0.003 0.000 1.123 178 D CA 0.475 54.477 54.000 0.003 0.000 0.833 178 D CB -0.672 40.129 40.800 0.003 0.000 0.946 178 D HN 0.679 nan 8.370 nan 0.000 0.505 179 Y N 1.676 121.979 120.300 0.005 0.000 2.328 179 Y HA 0.388 4.938 4.550 0.000 0.000 0.337 179 Y C 1.000 176.906 175.900 0.010 0.000 1.008 179 Y CA -1.720 56.385 58.100 0.007 0.000 1.129 179 Y CB 0.639 39.105 38.460 0.011 0.000 1.185 179 Y HN -0.146 nan 8.280 nan 0.000 0.476 180 K N 3.293 123.698 120.400 0.008 0.000 2.121 180 K HA 0.040 4.360 4.320 0.000 0.000 0.235 180 K C -0.393 176.214 176.600 0.012 0.000 1.200 180 K CA 0.065 56.357 56.287 0.008 0.000 1.115 180 K CB 0.041 32.544 32.500 0.004 0.000 1.474 180 K HN 0.902 nan 8.250 nan 0.000 0.295 181 E N 1.277 121.486 120.200 0.016 0.000 1.855 181 E HA 0.021 4.371 4.350 0.000 0.000 0.259 181 E C 0.398 177.009 176.600 0.018 0.000 1.229 181 E CA 0.563 56.975 56.400 0.020 0.000 1.042 181 E CB -0.766 28.947 29.700 0.023 0.000 1.079 181 E HN 0.850 nan 8.360 nan 0.000 0.434 182 G N 3.896 112.707 108.800 0.017 0.000 2.255 182 G HA2 -0.214 3.746 3.960 0.000 0.000 0.196 182 G HA3 -0.214 3.746 3.960 0.000 0.000 0.196 182 G C 0.249 175.158 174.900 0.014 0.000 0.998 182 G CA -0.067 45.044 45.100 0.018 0.000 0.656 182 G HN 0.532 nan 8.290 nan 0.000 0.490 183 E N -0.008 120.197 120.200 0.009 0.000 3.646 183 E HA 0.600 4.950 4.350 0.000 0.000 0.211 183 E C 0.581 177.179 176.600 -0.003 0.000 1.034 183 E CA 0.344 56.747 56.400 0.004 0.000 1.341 183 E CB 0.641 30.344 29.700 0.005 0.000 1.202 183 E HN 0.696 nan 8.360 nan 0.000 0.447 184 M N 0.975 120.569 119.600 -0.009 0.000 2.336 184 M HA 0.549 5.029 4.480 0.000 0.000 0.342 184 M C 0.307 176.585 176.300 -0.038 0.000 1.128 184 M CA -0.697 54.591 55.300 -0.020 0.000 1.016 184 M CB 0.661 33.250 32.600 -0.018 0.000 1.665 184 M HN 0.112 nan 8.290 nan 0.000 0.445 185 T N -0.015 114.516 114.554 -0.038 0.000 2.940 185 T HA 0.574 4.924 4.350 0.000 0.000 0.288 185 T C 0.692 175.356 174.700 -0.059 0.000 1.033 185 T CA -0.431 61.639 62.100 -0.051 0.000 1.033 185 T CB 1.156 70.003 68.868 -0.034 0.000 1.079 185 T HN 1.264 nan 8.240 nan 0.000 0.496 186 L N 0.648 121.824 121.223 -0.077 0.000 2.261 186 L HA 0.084 4.425 4.340 0.000 0.000 0.216 186 L C 2.210 179.057 176.870 -0.039 0.000 1.114 186 L CA 1.845 56.644 54.840 -0.068 0.000 0.777 186 L CB -0.825 41.189 42.059 -0.074 0.000 0.910 186 L HN 0.807 nan 8.230 nan 0.000 0.440 187 K N -0.681 119.701 120.400 -0.031 0.000 2.067 187 K HA -0.013 4.307 4.320 0.000 0.000 0.203 187 K C 2.218 178.810 176.600 -0.013 0.000 1.048 187 K CA 1.388 57.664 56.287 -0.018 0.000 0.954 187 K CB -0.341 32.150 32.500 -0.015 0.000 0.737 187 K HN 0.470 nan 8.250 nan 0.000 0.444 188 S N -0.273 115.418 115.700 -0.015 0.000 2.474 188 S HA 0.010 4.480 4.470 0.000 0.000 0.235 188 S C 1.979 176.572 174.600 -0.011 0.000 0.997 188 S CA 0.691 58.886 58.200 -0.009 0.000 0.949 188 S CB -0.191 63.004 63.200 -0.009 0.000 0.766 188 S HN 0.307 nan 8.310 nan 0.000 0.517 189 A N 2.467 125.276 122.820 -0.018 0.000 1.835 189 A HA 0.315 4.635 4.320 0.000 0.000 0.213 189 A C 2.132 179.706 177.584 -0.016 0.000 1.210 189 A CA 0.912 52.938 52.037 -0.019 0.000 0.605 189 A CB -1.002 17.982 19.000 -0.027 0.000 0.860 189 A HN 0.457 nan 8.150 nan 0.000 0.447 190 L N -0.039 121.174 121.223 -0.016 0.000 2.357 190 L HA -0.270 4.070 4.340 0.000 0.000 0.220 190 L C 2.872 179.733 176.870 -0.014 0.000 1.123 190 L CA 0.774 55.605 54.840 -0.015 0.000 0.782 190 L CB -0.647 41.406 42.059 -0.011 0.000 0.910 190 L HN 0.492 nan 8.230 nan 0.000 0.442 191 A N 0.543 123.359 122.820 -0.007 0.000 1.824 191 A HA -0.183 4.137 4.320 0.000 0.000 0.215 191 A C 2.158 179.737 177.584 -0.008 0.000 1.209 191 A CA 1.554 53.593 52.037 0.005 0.000 0.614 191 A CB -0.877 18.130 19.000 0.012 0.000 0.852 191 A HN 0.320 nan 8.150 nan 0.000 0.447 192 L N -0.602 120.614 121.223 -0.012 0.000 2.129 192 L HA -0.274 4.066 4.340 0.000 0.000 0.212 192 L C 3.045 179.884 176.870 -0.051 0.000 1.087 192 L CA 0.957 55.782 54.840 -0.024 0.000 0.757 192 L CB -0.908 41.139 42.059 -0.019 0.000 0.896 192 L HN 0.536 nan 8.230 nan 0.000 0.434 193 A N 0.963 123.755 122.820 -0.046 0.000 1.848 193 A HA -0.295 4.025 4.320 0.000 0.000 0.217 193 A C 2.532 180.061 177.584 -0.092 0.000 1.220 193 A CA 3.087 55.091 52.037 -0.056 0.000 0.645 193 A CB -1.323 17.654 19.000 -0.040 0.000 0.842 193 A HN 0.268 nan 8.150 nan 0.000 0.451 194 I N -0.030 120.475 120.570 -0.109 0.000 2.454 194 I HA -0.110 4.060 4.170 0.000 0.000 0.254 194 I C 2.426 178.327 176.117 -0.359 0.000 1.156 194 I CA 2.769 63.960 61.300 -0.181 0.000 1.433 194 I CB -1.397 36.520 38.000 -0.139 0.000 1.082 194 I HN 0.621 nan 8.210 nan 0.000 0.432 195 K N 0.320 120.529 120.400 -0.318 0.000 2.025 195 K HA -0.102 4.218 4.320 0.000 0.000 0.207 195 K C 2.089 178.568 176.600 -0.202 0.000 1.049 195 K CA 1.806 57.879 56.287 -0.356 0.000 0.933 195 K CB -0.194 32.258 32.500 -0.079 0.000 0.714 195 K HN 0.430 nan 8.250 nan 0.000 0.438 196 V N 1.567 121.406 119.914 -0.124 0.000 2.453 196 V HA -0.186 3.934 4.120 0.000 0.000 0.247 196 V C 2.729 178.769 176.094 -0.090 0.000 1.048 196 V CA 1.720 63.969 62.300 -0.085 0.000 1.049 196 V CB -0.483 31.301 31.823 -0.065 0.000 0.672 196 V HN 0.466 nan 8.190 nan 0.000 0.457 197 L N 0.123 121.283 121.223 -0.105 0.000 2.141 197 L HA -0.060 4.281 4.340 0.000 0.000 0.209 197 L C 2.188 179.003 176.870 -0.092 0.000 1.094 197 L CA 2.733 57.521 54.840 -0.088 0.000 0.763 197 L CB -1.860 40.149 42.059 -0.083 0.000 0.908 197 L HN 0.574 nan 8.230 nan 0.000 0.437 198 N N -0.559 118.058 118.700 -0.138 0.000 2.244 198 N HA -0.194 4.546 4.740 0.000 0.000 0.183 198 N C 1.780 177.255 175.510 -0.058 0.000 1.016 198 N CA 1.665 54.648 53.050 -0.113 0.000 0.866 198 N CB -0.082 38.280 38.487 -0.209 0.000 0.980 198 N HN 0.702 nan 8.380 nan 0.000 0.430 199 K N 0.065 120.429 120.400 -0.060 0.000 1.986 199 K HA 0.004 4.324 4.320 0.000 0.000 0.215 199 K C 0.112 176.691 176.600 -0.035 0.000 1.033 199 K CA 1.593 57.860 56.287 -0.033 0.000 0.962 199 K CB -1.050 31.431 32.500 -0.031 0.000 0.755 199 K HN 0.183 nan 8.250 nan 0.000 0.444 200 T N -0.386 114.143 114.554 -0.042 0.000 3.416 200 T HA 0.431 4.781 4.350 0.000 0.000 0.247 200 T C -0.066 174.608 174.700 -0.042 0.000 0.973 200 T CA 0.369 62.444 62.100 -0.041 0.000 1.166 200 T CB -1.035 67.807 68.868 -0.044 0.000 1.040 200 T HN 0.439 nan 8.240 nan 0.000 0.746 201 M N 1.155 120.733 119.600 -0.038 0.000 2.620 201 M HA 0.329 4.809 4.480 0.000 0.000 0.147 201 M C -0.569 175.713 176.300 -0.030 0.000 0.887 201 M CA -0.939 54.340 55.300 -0.035 0.000 0.695 201 M CB -0.565 32.012 32.600 -0.038 0.000 2.810 201 M HN 0.592 nan 8.290 nan 0.000 0.347 202 D N 2.384 122.766 120.400 -0.030 0.000 2.619 202 D HA 0.461 5.101 4.640 0.000 0.000 0.238 202 D C -0.483 175.805 176.300 -0.021 0.000 1.158 202 D CA 1.071 55.056 54.000 -0.025 0.000 1.251 202 D CB -0.171 40.612 40.800 -0.028 0.000 1.134 202 D HN 0.745 nan 8.370 nan 0.000 0.487 203 V N 1.428 121.331 119.914 -0.019 0.000 2.851 203 V HA 0.298 4.419 4.120 0.000 0.000 0.307 203 V C -0.277 175.812 176.094 -0.009 0.000 1.129 203 V CA -1.157 61.134 62.300 -0.015 0.000 0.932 203 V CB 1.946 33.758 31.823 -0.017 0.000 1.024 203 V HN 0.237 nan 8.190 nan 0.000 0.426 204 S N 3.448 119.145 115.700 -0.006 0.000 2.442 204 S HA 0.590 5.060 4.470 0.000 0.000 0.297 204 S C 0.531 175.134 174.600 0.005 0.000 1.131 204 S CA 0.533 58.733 58.200 0.001 0.000 1.092 204 S CB 0.746 63.945 63.200 -0.001 0.000 0.998 204 S HN 1.987 nan 8.310 nan 0.000 0.478 205 K N 2.492 122.902 120.400 0.016 0.000 3.167 205 K HA -0.176 4.145 4.320 0.000 0.000 0.272 205 K C 0.212 176.820 176.600 0.013 0.000 1.137 205 K CA 0.898 57.199 56.287 0.022 0.000 0.800 205 K CB -2.777 29.731 32.500 0.013 0.000 1.253 205 K HN 1.421 nan 8.250 nan 0.000 0.497 206 L N 1.112 122.338 121.223 0.005 0.000 4.983 206 L HA -0.072 4.268 4.340 0.000 0.000 0.389 206 L C 1.151 178.016 176.870 -0.008 0.000 1.252 206 L CA 1.386 56.219 54.840 -0.011 0.000 0.889 206 L CB -1.588 40.453 42.059 -0.030 0.000 1.498 206 L HN 1.202 nan 8.230 nan 0.000 0.525 207 S N 2.582 118.278 115.700 -0.007 0.000 2.563 207 S HA 0.257 4.727 4.470 0.000 0.000 0.269 207 S C 1.571 176.165 174.600 -0.008 0.000 1.364 207 S CA -0.104 58.092 58.200 -0.006 0.000 1.010 207 S CB 0.784 63.980 63.200 -0.007 0.000 0.877 207 S HN 0.845 nan 8.310 nan 0.000 0.549 208 A N 0.349 123.165 122.820 -0.006 0.000 1.969 208 A HA -0.069 4.251 4.320 0.000 0.000 0.218 208 A C 2.172 179.751 177.584 -0.007 0.000 1.169 208 A CA 1.526 53.559 52.037 -0.007 0.000 0.635 208 A CB -0.919 18.078 19.000 -0.005 0.000 0.810 208 A HN 0.996 nan 8.150 nan 0.000 0.445 209 E N 0.026 120.222 120.200 -0.006 0.000 2.076 209 E HA -0.101 4.249 4.350 0.000 0.000 0.190 209 E C 1.885 178.481 176.600 -0.006 0.000 0.979 209 E CA 1.118 57.516 56.400 -0.003 0.000 0.807 209 E CB -0.187 29.514 29.700 0.001 0.000 0.761 209 E HN 0.472 nan 8.360 nan 0.000 0.454 210 K N 1.014 121.409 120.400 -0.009 0.000 2.687 210 K HA 0.057 4.377 4.320 0.000 0.000 0.197 210 K C 0.273 176.862 176.600 -0.018 0.000 1.018 210 K CA 1.057 57.337 56.287 -0.013 0.000 1.035 210 K CB -1.219 31.272 32.500 -0.015 0.000 0.834 210 K HN 0.219 nan 8.250 nan 0.000 0.496 211 V N -4.212 115.691 119.914 -0.017 0.000 3.204 211 V HA 0.786 4.907 4.120 0.000 0.000 0.298 211 V C -1.766 174.317 176.094 -0.019 0.000 1.328 211 V CA -1.436 60.851 62.300 -0.022 0.000 1.035 211 V CB 2.241 34.048 31.823 -0.026 0.000 1.095 211 V HN 0.090 nan 8.190 nan 0.000 0.442 212 E N 1.417 121.603 120.200 -0.022 0.000 2.260 212 E HA 0.788 5.138 4.350 0.000 0.000 0.266 212 E C -1.464 175.126 176.600 -0.017 0.000 0.887 212 E CA -0.300 56.088 56.400 -0.019 0.000 0.777 212 E CB 1.740 31.423 29.700 -0.029 0.000 1.205 212 E HN 0.816 nan 8.360 nan 0.000 0.414 213 I N 2.065 122.630 120.570 -0.009 0.000 2.646 213 I HA 0.897 5.067 4.170 0.000 0.000 0.299 213 I C -0.497 175.626 176.117 0.010 0.000 1.036 213 I CA -1.177 60.121 61.300 -0.003 0.000 1.074 213 I CB 2.113 40.110 38.000 -0.005 0.000 1.258 213 I HN 0.549 nan 8.210 nan 0.000 0.430 214 A N 2.914 125.745 122.820 0.018 0.000 2.520 214 A HA 0.862 5.182 4.320 0.000 0.000 0.298 214 A C -0.658 176.954 177.584 0.047 0.000 1.051 214 A CA -0.548 51.511 52.037 0.037 0.000 0.690 214 A CB 1.848 20.874 19.000 0.045 0.000 1.281 214 A HN 0.721 nan 8.150 nan 0.000 0.402 215 T N -0.395 114.193 114.554 0.058 0.000 2.900 215 T HA 0.690 5.040 4.350 0.000 0.000 0.295 215 T C -0.816 173.944 174.700 0.100 0.000 1.044 215 T CA -0.553 61.588 62.100 0.068 0.000 0.995 215 T CB 1.393 70.286 68.868 0.042 0.000 1.072 215 T HN 1.238 nan 8.240 nan 0.000 0.473 216 L N 2.744 124.054 121.223 0.144 0.000 2.356 216 L HA 0.825 5.165 4.340 0.000 0.000 0.277 216 L C -0.603 176.450 176.870 0.305 0.000 0.996 216 L CA -0.182 54.782 54.840 0.206 0.000 0.822 216 L CB 1.684 43.892 42.059 0.248 0.000 1.256 216 L HN 1.183 nan 8.230 nan 0.000 0.413 217 T N 0.783 115.494 114.554 0.262 0.000 2.843 217 T HA 0.591 4.941 4.350 0.000 0.000 0.302 217 T C -0.428 174.367 174.700 0.160 0.000 1.232 217 T CA -0.992 61.308 62.100 0.334 0.000 1.009 217 T CB 1.701 70.651 68.868 0.137 0.000 1.254 217 T HN 0.569 nan 8.240 nan 0.000 0.504 218 R N 0.001 120.591 120.500 0.151 0.000 2.583 218 R HA 0.660 5.000 4.340 0.000 0.000 0.268 218 R C -0.368 175.883 176.300 -0.081 0.000 1.101 218 R CA -0.380 55.614 56.100 -0.177 0.000 1.180 218 R CB 0.187 30.327 30.300 -0.267 0.000 1.128 218 R HN 0.908 nan 8.270 nan 0.000 0.568 219 E N 0.904 121.026 120.200 -0.129 0.000 2.470 219 E HA 0.003 4.353 4.350 0.000 0.000 0.323 219 E C -1.512 175.042 176.600 -0.076 0.000 1.077 219 E CA -0.061 56.297 56.400 -0.070 0.000 0.652 219 E CB -0.232 29.444 29.700 -0.040 0.000 1.318 219 E HN 0.852 nan 8.360 nan 0.000 0.402 220 N N 1.456 120.110 118.700 -0.078 0.000 2.726 220 N HA -0.282 4.458 4.740 0.000 0.000 0.253 220 N C 0.444 175.907 175.510 -0.079 0.000 1.059 220 N CA 0.802 53.815 53.050 -0.062 0.000 0.701 220 N CB -0.748 37.716 38.487 -0.038 0.000 0.899 220 N HN 0.864 nan 8.380 nan 0.000 0.548 221 G N -0.847 107.878 108.800 -0.125 0.000 4.315 221 G HA2 -0.243 3.717 3.960 0.000 0.000 0.280 221 G HA3 -0.243 3.717 3.960 0.000 0.000 0.280 221 G C 0.205 174.999 174.900 -0.175 0.000 1.649 221 G CA 0.864 45.885 45.100 -0.131 0.000 1.108 221 G HN 1.134 nan 8.290 nan 0.000 0.667 222 K N 1.332 121.670 120.400 -0.103 0.000 2.511 222 K HA 0.527 4.847 4.320 0.000 0.000 0.280 222 K C 0.701 177.227 176.600 -0.123 0.000 1.008 222 K CA 1.344 57.580 56.287 -0.084 0.000 1.050 222 K CB -0.594 31.886 32.500 -0.034 0.000 0.889 222 K HN 1.231 nan 8.250 nan 0.000 0.484 223 T N 1.574 116.059 114.554 -0.116 0.000 2.918 223 T HA 0.403 4.753 4.350 0.000 0.000 0.302 223 T C 0.059 174.746 174.700 -0.022 0.000 1.045 223 T CA -0.361 61.672 62.100 -0.111 0.000 1.114 223 T CB 0.847 69.694 68.868 -0.035 0.000 0.965 223 T HN 0.443 nan 8.240 nan 0.000 0.540 224 V N 3.832 123.749 119.914 0.005 0.000 2.540 224 V HA 0.533 4.653 4.120 0.000 0.000 0.302 224 V C -0.236 175.903 176.094 0.075 0.000 1.035 224 V CA -0.766 61.557 62.300 0.039 0.000 0.873 224 V CB 1.617 33.457 31.823 0.028 0.000 0.992 224 V HN 0.752 nan 8.190 nan 0.000 0.428 225 I N 5.747 126.367 120.570 0.084 0.000 2.447 225 I HA 0.680 4.850 4.170 0.000 0.000 0.287 225 I C -0.245 175.933 176.117 0.101 0.000 1.023 225 I CA -0.518 60.843 61.300 0.102 0.000 1.083 225 I CB 1.759 39.827 38.000 0.113 0.000 1.245 225 I HN 0.786 nan 8.210 nan 0.000 0.434 226 R N 5.128 125.681 120.500 0.089 0.000 2.707 226 R HA 0.770 5.110 4.340 0.000 0.000 0.272 226 R C -1.760 174.577 176.300 0.063 0.000 1.011 226 R CA -0.887 55.258 56.100 0.075 0.000 0.893 226 R CB 1.979 32.307 30.300 0.046 0.000 1.233 226 R HN 0.283 nan 8.270 nan 0.000 0.464 227 V N 0.724 120.669 119.914 0.052 0.000 2.384 227 V HA 0.449 4.569 4.120 0.000 0.000 0.287 227 V C 0.370 176.468 176.094 0.008 0.000 1.020 227 V CA -1.147 61.175 62.300 0.035 0.000 0.850 227 V CB 1.046 32.898 31.823 0.049 0.000 0.987 227 V HN 0.674 nan 8.190 nan 0.000 0.436 228 L N 3.252 124.478 121.223 0.006 0.000 2.593 228 L HA 0.275 4.615 4.340 0.000 0.000 0.287 228 L C 1.165 178.028 176.870 -0.012 0.000 1.243 228 L CA 0.764 55.602 54.840 -0.004 0.000 0.890 228 L CB -0.380 41.678 42.059 -0.002 0.000 1.134 228 L HN 0.969 nan 8.230 nan 0.000 0.502 229 K N 2.000 122.389 120.400 -0.018 0.000 2.168 229 K HA 0.440 4.760 4.320 0.000 0.000 0.258 229 K C 1.102 177.692 176.600 -0.016 0.000 1.010 229 K CA 0.433 56.706 56.287 -0.024 0.000 0.929 229 K CB 0.110 32.592 32.500 -0.029 0.000 0.998 229 K HN 0.711 nan 8.250 nan 0.000 0.479 230 Q N 0.352 120.143 119.800 -0.016 0.000 2.045 230 Q HA -0.325 4.015 4.340 0.000 0.000 0.215 230 Q C 2.652 178.647 176.000 -0.009 0.000 1.026 230 Q CA 4.630 60.427 55.803 -0.011 0.000 0.885 230 Q CB -1.951 26.781 28.738 -0.010 0.000 0.984 230 Q HN 1.363 nan 8.270 nan 0.000 0.414 231 K N 0.645 121.040 120.400 -0.010 0.000 1.987 231 K HA -0.226 4.094 4.320 0.000 0.000 0.216 231 K C 2.009 178.605 176.600 -0.006 0.000 1.051 231 K CA 2.221 58.503 56.287 -0.008 0.000 0.942 231 K CB -1.234 31.261 32.500 -0.009 0.000 0.722 231 K HN 0.852 nan 8.250 nan 0.000 0.444 232 E N 0.097 120.293 120.200 -0.008 0.000 2.253 232 E HA -0.192 4.158 4.350 0.000 0.000 0.202 232 E C 1.889 178.487 176.600 -0.004 0.000 1.014 232 E CA 1.485 57.881 56.400 -0.006 0.000 0.823 232 E CB -0.323 29.372 29.700 -0.008 0.000 0.736 232 E HN 0.373 nan 8.360 nan 0.000 0.478 233 V N 0.736 120.647 119.914 -0.005 0.000 2.239 233 V HA -0.228 3.892 4.120 0.000 0.000 0.242 233 V C 2.019 178.111 176.094 -0.002 0.000 1.038 233 V CA 2.183 64.479 62.300 -0.005 0.000 1.002 233 V CB -0.667 31.152 31.823 -0.007 0.000 0.641 233 V HN 0.282 nan 8.190 nan 0.000 0.449 234 E N 0.092 120.292 120.200 -0.001 0.000 2.187 234 E HA -0.326 4.024 4.350 0.000 0.000 0.199 234 E C 2.247 178.852 176.600 0.008 0.000 1.004 234 E CA 1.523 57.925 56.400 0.004 0.000 0.813 234 E CB -0.263 29.439 29.700 0.002 0.000 0.736 234 E HN 0.673 nan 8.360 nan 0.000 0.468 235 Q N -0.011 119.792 119.800 0.005 0.000 2.112 235 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 235 Q C 1.993 178.002 176.000 0.015 0.000 0.987 235 Q CA 1.005 56.812 55.803 0.007 0.000 0.858 235 Q CB -0.029 28.711 28.738 0.003 0.000 0.905 235 Q HN 0.271 nan 8.270 nan 0.000 0.420 236 L N 0.009 121.240 121.223 0.014 0.000 2.418 236 L HA -0.005 4.335 4.340 0.000 0.000 0.218 236 L C 2.036 178.930 176.870 0.041 0.000 1.125 236 L CA 0.956 55.810 54.840 0.023 0.000 0.835 236 L CB -0.755 41.309 42.059 0.008 0.000 0.953 236 L HN 0.299 nan 8.230 nan 0.000 0.454 237 I N 0.238 120.827 120.570 0.031 0.000 2.110 237 I HA -0.304 3.866 4.170 0.000 0.000 0.236 237 I C 2.460 178.621 176.117 0.073 0.000 1.068 237 I CA 1.265 62.591 61.300 0.044 0.000 1.333 237 I CB -0.069 37.944 38.000 0.023 0.000 1.054 237 I HN 0.209 nan 8.210 nan 0.000 0.402 238 K N 0.491 120.917 120.400 0.043 0.000 2.026 238 K HA -0.215 4.105 4.320 0.000 0.000 0.208 238 K C 2.203 178.823 176.600 0.033 0.000 1.048 238 K CA 1.042 57.347 56.287 0.031 0.000 0.929 238 K CB -0.232 32.277 32.500 0.015 0.000 0.713 238 K HN 0.048 nan 8.250 nan 0.000 0.439 239 K N 1.259 121.682 120.400 0.038 0.000 2.089 239 K HA -0.241 4.079 4.320 0.000 0.000 0.210 239 K C 1.998 178.628 176.600 0.050 0.000 1.048 239 K CA 1.655 57.962 56.287 0.034 0.000 0.926 239 K CB -0.502 32.018 32.500 0.035 0.000 0.714 239 K HN 0.429 nan 8.250 nan 0.000 0.448 240 H N 0.398 119.463 119.070 -0.009 0.000 2.256 240 H HA -0.083 4.474 4.556 0.000 0.000 0.299 240 H C 1.710 177.033 175.328 -0.009 0.000 1.071 240 H CA 1.983 58.025 56.048 -0.009 0.000 1.280 240 H CB 0.230 29.986 29.762 -0.010 0.000 1.370 240 H HN 0.324 nan 8.280 nan 0.000 0.490 241 E N 0.581 120.679 120.200 -0.170 0.000 2.028 241 E HA -0.125 4.225 4.350 0.000 0.000 0.191 241 E C 1.010 177.529 176.600 -0.135 0.000 0.988 241 E CA 0.596 56.871 56.400 -0.209 0.000 0.799 241 E CB -0.029 29.640 29.700 -0.052 0.000 0.755 241 E HN 0.565 nan 8.360 nan 0.000 0.447 242 E N 0.683 120.843 120.200 -0.066 0.000 3.187 242 E HA -0.098 4.253 4.350 0.000 0.000 0.297 242 E C 0.390 176.959 176.600 -0.053 0.000 1.515 242 E CA 0.185 56.557 56.400 -0.047 0.000 1.641 242 E CB -0.011 29.675 29.700 -0.022 0.000 1.314 242 E HN 0.243 nan 8.360 nan 0.000 0.462 243 E N -1.438 118.712 120.200 -0.084 0.000 1.741 243 E HA -0.089 4.261 4.350 0.000 0.000 0.200 243 E C 1.161 177.699 176.600 -0.103 0.000 0.960 243 E CA 0.136 56.491 56.400 -0.075 0.000 1.186 243 E CB -0.481 29.183 29.700 -0.060 0.000 3.975 243 E HN 0.042 nan 8.360 nan 0.000 0.827 244 E N 1.265 121.366 120.200 -0.165 0.000 2.076 244 E HA 0.244 4.594 4.350 0.000 0.000 0.190 244 E C 1.906 178.445 176.600 -0.102 0.000 0.979 244 E CA 1.934 58.229 56.400 -0.176 0.000 0.807 244 E CB -0.317 29.206 29.700 -0.295 0.000 0.761 244 E HN 0.396 nan 8.360 nan 0.000 0.454 245 A N 0.779 123.547 122.820 -0.086 0.000 2.067 245 A HA -0.154 4.167 4.320 0.000 0.000 0.219 245 A C 2.044 179.601 177.584 -0.045 0.000 1.158 245 A CA 1.549 53.553 52.037 -0.056 0.000 0.661 245 A CB -0.500 18.473 19.000 -0.046 0.000 0.801 245 A HN 0.187 nan 8.150 nan 0.000 0.452 246 K N -0.371 120.000 120.400 -0.048 0.000 2.459 246 K HA 0.199 4.519 4.320 0.000 0.000 0.193 246 K C 1.527 178.107 176.600 -0.034 0.000 1.030 246 K CA 0.776 57.041 56.287 -0.036 0.000 1.026 246 K CB -0.146 32.333 32.500 -0.035 0.000 0.809 246 K HN 0.346 nan 8.250 nan 0.000 0.504 247 A N 1.411 124.206 122.820 -0.042 0.000 2.147 247 A HA -0.023 4.297 4.320 0.000 0.000 0.211 247 A C 1.444 179.011 177.584 -0.027 0.000 1.160 247 A CA 0.364 52.381 52.037 -0.034 0.000 0.781 247 A CB -0.105 18.869 19.000 -0.043 0.000 0.842 247 A HN 0.578 nan 8.150 nan 0.000 0.475 248 E N -0.442 119.741 120.200 -0.029 0.000 2.474 248 E HA 0.064 4.414 4.350 0.000 0.000 0.195 248 E C 1.065 177.654 176.600 -0.018 0.000 1.039 248 E CA -0.213 56.174 56.400 -0.022 0.000 0.881 248 E CB -0.085 29.601 29.700 -0.024 0.000 0.970 248 E HN 0.481 nan 8.360 nan 0.000 0.486 249 R N 0.076 120.565 120.500 -0.019 0.000 2.356 249 R HA 0.092 4.432 4.340 0.000 0.000 0.234 249 R C 1.658 177.950 176.300 -0.013 0.000 0.929 249 R CA 0.856 56.947 56.100 -0.015 0.000 1.084 249 R CB 0.300 30.590 30.300 -0.016 0.000 1.105 249 R HN 0.366 nan 8.270 nan 0.000 0.515 250 E N 1.237 121.429 120.200 -0.013 0.000 2.364 250 E HA 0.095 4.445 4.350 0.000 0.000 0.203 250 E C 1.103 177.698 176.600 -0.009 0.000 0.888 250 E CA 0.648 57.042 56.400 -0.011 0.000 0.989 250 E CB 0.079 29.773 29.700 -0.011 0.000 0.985 250 E HN 0.361 nan 8.360 nan 0.000 0.499 251 K N 0.000 120.394 120.400 -0.010 0.000 2.780 251 K HA 0.000 4.320 4.320 0.000 0.000 0.191 251 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 251 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543