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 1nf0_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARTFFVGGNF KLNGSKQSIK EIVERLNTAS IPENVEVVIC PPATYLDYSV DATA SEQUENCE SLVKKPQVTV GAQNAYLKAS GAFTGENSVD QIKDVGAKYV ILGHSERRSY DATA SEQUENCE FHEDDKFIAD KTKFALGQGV GVILCIGETL EEKKAGKTLD VVERQLNAVL DATA SEQUENCE EEVKDFTNVV VAYEPVXAIG TGLAATPEDA QDIHASIRKF LASKLGDKAA DATA SEQUENCE SELRILYGGS ANGSNAVTFK DKADVDGFLV GGASLKPEFV DIINSRN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.619 177.584 0.059 0.000 1.274 2 A CA 0.000 52.062 52.037 0.042 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 R N 1.271 121.810 120.500 0.064 0.000 2.763 3 R HA 0.127 4.467 4.340 0.000 0.000 0.348 3 R C -0.492 175.879 176.300 0.118 0.000 0.826 3 R CA 0.714 56.865 56.100 0.085 0.000 1.109 3 R CB -0.671 29.678 30.300 0.082 0.000 0.889 3 R HN 0.548 nan 8.270 nan 0.000 0.402 4 T N 4.918 119.550 114.554 0.130 0.000 2.867 4 T HA -0.063 4.287 4.350 0.000 0.000 0.297 4 T C 0.233 175.079 174.700 0.243 0.000 0.989 4 T CA -0.090 62.111 62.100 0.168 0.000 1.159 4 T CB 0.018 68.977 68.868 0.151 0.000 0.928 4 T HN 0.222 nan 8.240 nan 0.000 0.538 5 F N 4.627 124.624 119.950 0.078 0.000 2.612 5 F HA 0.264 4.791 4.527 0.000 0.000 0.389 5 F C -0.316 175.563 175.800 0.131 0.000 1.055 5 F CA -0.922 57.126 58.000 0.081 0.000 1.232 5 F CB -0.197 38.831 39.000 0.047 0.000 1.044 5 F HN 0.469 nan 8.300 nan 0.000 0.560 6 F N 6.438 126.150 119.950 -0.397 0.000 2.518 6 F HA 0.598 5.125 4.527 0.000 0.000 0.323 6 F C -1.555 173.938 175.800 -0.512 0.000 1.129 6 F CA -0.923 56.863 58.000 -0.358 0.000 0.920 6 F CB 1.298 40.180 39.000 -0.196 0.000 1.160 6 F HN 0.110 nan 8.300 nan 0.000 0.440 7 V N 5.785 125.346 119.914 -0.590 0.000 2.376 7 V HA 0.624 4.744 4.120 0.000 0.000 0.287 7 V C 0.259 176.209 176.094 -0.240 0.000 1.015 7 V CA -0.647 61.463 62.300 -0.315 0.000 0.834 7 V CB 1.176 32.789 31.823 -0.350 0.000 1.001 7 V HN 0.959 nan 8.190 nan 0.000 0.428 8 G N 2.623 111.436 108.800 0.022 0.000 2.389 8 G HA2 0.601 4.561 3.960 0.000 0.000 0.317 8 G HA3 0.601 4.561 3.960 0.000 0.000 0.317 8 G C 0.021 175.032 174.900 0.186 0.000 1.137 8 G CA -0.457 44.678 45.100 0.057 0.000 0.870 8 G HN 0.971 nan 8.290 nan 0.000 0.496 9 G N 0.531 109.378 108.800 0.079 0.000 2.788 9 G HA2 0.340 4.300 3.960 0.000 0.000 0.327 9 G HA3 0.340 4.300 3.960 0.000 0.000 0.327 9 G C -0.439 174.388 174.900 -0.121 0.000 1.249 9 G CA -0.601 44.448 45.100 -0.085 0.000 1.063 9 G HN 0.526 nan 8.290 nan 0.000 0.497 10 N N 2.759 121.444 118.700 -0.026 0.000 2.439 10 N HA 0.152 4.892 4.740 0.000 0.000 0.243 10 N C 0.780 176.344 175.510 0.091 0.000 1.088 10 N CA -1.059 51.969 53.050 -0.037 0.000 0.940 10 N CB 0.219 38.698 38.487 -0.013 0.000 1.180 10 N HN 0.212 nan 8.380 nan 0.000 0.505 11 F N 2.993 122.873 119.950 -0.116 0.000 2.546 11 F HA 0.033 4.560 4.527 0.000 0.000 0.298 11 F C 1.492 177.245 175.800 -0.078 0.000 1.120 11 F CA 0.113 58.049 58.000 -0.107 0.000 1.456 11 F CB -0.874 38.074 39.000 -0.087 0.000 1.088 11 F HN 0.441 nan 8.300 nan 0.000 0.572 12 K N -0.904 119.546 120.400 0.083 0.000 2.009 12 K HA -0.295 4.025 4.320 0.000 0.000 0.262 12 K C -0.057 176.572 176.600 0.049 0.000 1.647 12 K CA 1.012 57.305 56.287 0.010 0.000 0.655 12 K CB -1.379 31.114 32.500 -0.012 0.000 0.797 12 K HN 0.072 nan 8.250 nan 0.000 0.855 13 L N 3.124 124.365 121.223 0.030 0.000 2.423 13 L HA 0.215 4.555 4.340 0.000 0.000 0.249 13 L C -0.867 176.034 176.870 0.051 0.000 1.276 13 L CA 0.484 55.349 54.840 0.041 0.000 1.199 13 L CB -0.825 41.244 42.059 0.017 0.000 1.407 13 L HN 0.328 nan 8.230 nan 0.000 0.410 14 N N 2.180 120.928 118.700 0.080 0.000 2.308 14 N HA 0.811 5.551 4.740 0.000 0.000 0.283 14 N C -0.673 174.864 175.510 0.045 0.000 1.105 14 N CA -0.134 52.938 53.050 0.036 0.000 0.840 14 N CB 2.428 40.902 38.487 -0.021 0.000 1.633 14 N HN 0.382 nan 8.380 nan 0.000 0.476 15 G N 0.110 108.896 108.800 -0.024 0.000 2.375 15 G HA2 0.202 4.162 3.960 0.000 0.000 0.663 15 G HA3 0.202 4.162 3.960 0.000 0.000 0.663 15 G C -1.220 173.565 174.900 -0.191 0.000 1.391 15 G CA -0.389 44.628 45.100 -0.139 0.000 0.949 15 G HN 0.797 nan 8.290 nan 0.000 0.646 16 S N -0.509 114.970 115.700 -0.368 0.000 2.697 16 S HA 0.705 5.175 4.470 0.000 0.000 0.289 16 S C 1.043 175.309 174.600 -0.557 0.000 1.149 16 S CA -0.124 57.837 58.200 -0.399 0.000 0.850 16 S CB 2.084 65.204 63.200 -0.134 0.000 1.151 16 S HN 0.807 nan 8.310 nan 0.000 0.491 17 K N 0.194 120.381 120.400 -0.356 0.000 2.063 17 K HA -0.119 4.201 4.320 0.000 0.000 0.208 17 K C 2.103 178.681 176.600 -0.036 0.000 1.048 17 K CA 1.596 57.737 56.287 -0.242 0.000 0.928 17 K CB -0.257 32.037 32.500 -0.342 0.000 0.713 17 K HN 0.495 nan 8.250 nan 0.000 0.442 18 Q N 0.350 120.111 119.800 -0.065 0.000 2.046 18 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 18 Q C 2.355 178.330 176.000 -0.042 0.000 0.975 18 Q CA 1.972 57.763 55.803 -0.021 0.000 0.836 18 Q CB -0.393 28.327 28.738 -0.031 0.000 0.896 18 Q HN 0.395 nan 8.270 nan 0.000 0.428 19 S N 0.198 115.837 115.700 -0.102 0.000 2.402 19 S HA -0.063 4.407 4.470 0.000 0.000 0.229 19 S C 2.067 176.584 174.600 -0.138 0.000 1.021 19 S CA 0.669 58.793 58.200 -0.127 0.000 0.974 19 S CB -0.417 62.684 63.200 -0.165 0.000 0.800 19 S HN 0.268 nan 8.310 nan 0.000 0.484 20 I N 1.817 122.307 120.570 -0.132 0.000 2.353 20 I HA -0.097 4.073 4.170 0.000 0.000 0.248 20 I C 2.726 178.846 176.117 0.004 0.000 1.119 20 I CA 1.281 62.546 61.300 -0.059 0.000 1.417 20 I CB -0.251 37.747 38.000 -0.003 0.000 1.078 20 I HN 0.341 nan 8.210 nan 0.000 0.421 21 K N 1.244 121.677 120.400 0.055 0.000 2.032 21 K HA -0.296 4.024 4.320 0.000 0.000 0.209 21 K C 2.099 178.698 176.600 -0.001 0.000 1.048 21 K CA 2.042 58.350 56.287 0.036 0.000 0.927 21 K CB -0.142 32.427 32.500 0.114 0.000 0.712 21 K HN 0.292 nan 8.250 nan 0.000 0.441 22 E N 0.484 120.677 120.200 -0.013 0.000 2.077 22 E HA -0.196 4.154 4.350 0.000 0.000 0.193 22 E C 1.992 178.579 176.600 -0.022 0.000 0.989 22 E CA 1.397 57.784 56.400 -0.022 0.000 0.800 22 E CB -0.079 29.599 29.700 -0.037 0.000 0.746 22 E HN 0.415 nan 8.360 nan 0.000 0.452 23 I N 0.357 120.902 120.570 -0.041 0.000 2.226 23 I HA -0.237 3.933 4.170 0.000 0.000 0.245 23 I C 2.309 178.452 176.117 0.043 0.000 1.100 23 I CA 0.717 62.004 61.300 -0.021 0.000 1.374 23 I CB -0.101 37.844 38.000 -0.092 0.000 1.057 23 I HN 0.081 nan 8.210 nan 0.000 0.413 24 V N 0.443 120.377 119.914 0.034 0.000 2.488 24 V HA -0.192 3.928 4.120 0.000 0.000 0.246 24 V C 2.282 178.385 176.094 0.015 0.000 1.046 24 V CA 1.540 63.862 62.300 0.035 0.000 1.053 24 V CB -0.578 31.244 31.823 -0.003 0.000 0.679 24 V HN 0.389 nan 8.190 nan 0.000 0.458 25 E N 0.016 120.217 120.200 0.001 0.000 2.110 25 E HA -0.253 4.097 4.350 0.000 0.000 0.193 25 E C 2.421 179.028 176.600 0.011 0.000 0.988 25 E CA 1.168 57.568 56.400 0.000 0.000 0.804 25 E CB -0.158 29.540 29.700 -0.003 0.000 0.745 25 E HN 0.430 nan 8.360 nan 0.000 0.458 26 R N 0.757 121.269 120.500 0.020 0.000 2.073 26 R HA -0.140 4.200 4.340 0.000 0.000 0.234 26 R C 2.314 178.635 176.300 0.035 0.000 1.134 26 R CA 1.066 57.182 56.100 0.027 0.000 0.952 26 R CB -0.171 30.151 30.300 0.036 0.000 0.850 26 R HN 0.155 nan 8.270 nan 0.000 0.433 27 L N 0.855 122.109 121.223 0.053 0.000 2.131 27 L HA -0.164 4.176 4.340 0.000 0.000 0.210 27 L C 1.891 178.774 176.870 0.022 0.000 1.092 27 L CA 0.914 55.782 54.840 0.047 0.000 0.759 27 L CB -0.425 41.680 42.059 0.077 0.000 0.903 27 L HN 0.228 nan 8.230 nan 0.000 0.435 28 N N -0.641 118.069 118.700 0.017 0.000 2.309 28 N HA -0.111 4.629 4.740 0.000 0.000 0.182 28 N C 1.693 177.206 175.510 0.005 0.000 1.018 28 N CA 1.758 54.812 53.050 0.007 0.000 0.876 28 N CB -0.111 38.376 38.487 0.001 0.000 0.972 28 N HN 0.438 nan 8.380 nan 0.000 0.434 29 T N -3.657 110.901 114.554 0.007 0.000 3.040 29 T HA 0.536 4.886 4.350 0.000 0.000 0.266 29 T C 0.595 175.298 174.700 0.006 0.000 1.005 29 T CA -0.413 61.690 62.100 0.005 0.000 0.906 29 T CB 0.325 69.196 68.868 0.005 0.000 1.082 29 T HN 0.098 nan 8.240 nan 0.000 0.531 30 A N 1.165 123.990 122.820 0.007 0.000 2.304 30 A HA 0.703 5.023 4.320 0.000 0.000 0.271 30 A C 0.318 177.902 177.584 0.001 0.000 1.091 30 A CA -0.520 51.520 52.037 0.005 0.000 0.812 30 A CB 0.664 19.667 19.000 0.006 0.000 1.056 30 A HN 0.284 nan 8.150 nan 0.000 0.489 31 S N -0.061 115.639 115.700 0.001 0.000 2.452 31 S HA 0.575 5.045 4.470 0.000 0.000 0.284 31 S C -0.206 174.393 174.600 -0.002 0.000 1.171 31 S CA -0.446 57.755 58.200 0.000 0.000 1.064 31 S CB -0.497 62.704 63.200 0.001 0.000 0.967 31 S HN 0.594 nan 8.310 nan 0.000 0.484 32 I N 2.311 122.879 120.570 -0.002 0.000 2.846 32 I HA 0.712 4.882 4.170 0.000 0.000 0.307 32 I C -2.724 173.399 176.117 0.009 0.000 1.053 32 I CA -3.089 58.209 61.300 -0.002 0.000 1.050 32 I CB 1.416 39.405 38.000 -0.018 0.000 1.239 32 I HN 0.313 nan 8.210 nan 0.000 0.439 33 P HA 0.141 nan 4.420 nan 0.000 0.270 33 P C 0.077 177.394 177.300 0.028 0.000 1.223 33 P CA -0.132 62.985 63.100 0.028 0.000 0.785 33 P CB 0.727 32.455 31.700 0.046 0.000 0.923 34 E N 0.711 120.926 120.200 0.025 0.000 2.152 34 E HA -0.147 4.203 4.350 0.000 0.000 0.192 34 E C 0.486 177.109 176.600 0.038 0.000 0.983 34 E CA 0.733 57.148 56.400 0.025 0.000 0.818 34 E CB -0.163 29.549 29.700 0.020 0.000 0.758 34 E HN 0.478 nan 8.360 nan 0.000 0.467 35 N N -0.007 118.723 118.700 0.050 0.000 2.466 35 N HA 0.048 4.788 4.740 0.000 0.000 0.251 35 N C -0.832 174.747 175.510 0.115 0.000 1.164 35 N CA 0.001 53.093 53.050 0.071 0.000 0.888 35 N CB 0.666 39.191 38.487 0.063 0.000 1.177 35 N HN -0.167 nan 8.380 nan 0.000 0.498 36 V N -0.270 119.701 119.914 0.096 0.000 2.823 36 V HA 0.343 4.463 4.120 0.000 0.000 0.312 36 V C -0.591 175.506 176.094 0.005 0.000 1.072 36 V CA -1.026 61.337 62.300 0.106 0.000 0.937 36 V CB 2.571 34.473 31.823 0.132 0.000 1.013 36 V HN 0.308 nan 8.190 nan 0.000 0.430 37 E N 2.653 122.812 120.200 -0.070 0.000 2.113 37 E HA 0.613 4.963 4.350 0.000 0.000 0.273 37 E C -1.637 174.695 176.600 -0.447 0.000 0.924 37 E CA -0.349 55.942 56.400 -0.182 0.000 0.764 37 E CB 1.701 31.355 29.700 -0.077 0.000 1.104 37 E HN 0.455 nan 8.360 nan 0.000 0.406 38 V N 5.010 124.723 119.914 -0.336 0.000 2.459 38 V HA 0.370 4.490 4.120 0.000 0.000 0.295 38 V C -0.521 175.391 176.094 -0.304 0.000 1.029 38 V CA -0.803 61.288 62.300 -0.348 0.000 0.874 38 V CB 1.775 33.494 31.823 -0.174 0.000 0.985 38 V HN 0.506 nan 8.190 nan 0.000 0.438 39 V N 6.348 126.044 119.914 -0.363 0.000 2.409 39 V HA 0.480 4.600 4.120 0.000 0.000 0.290 39 V C -0.160 175.861 176.094 -0.121 0.000 1.017 39 V CA -0.484 61.678 62.300 -0.230 0.000 0.841 39 V CB 1.572 33.184 31.823 -0.351 0.000 1.003 39 V HN 0.806 nan 8.190 nan 0.000 0.426 40 I N 1.351 121.862 120.570 -0.099 0.000 2.396 40 I HA 0.611 4.781 4.170 0.000 0.000 0.292 40 I C -0.349 175.524 176.117 -0.407 0.000 0.999 40 I CA -0.033 61.119 61.300 -0.247 0.000 1.310 40 I CB 1.170 39.085 38.000 -0.141 0.000 1.404 40 I HN 0.464 nan 8.210 nan 0.000 0.496 41 C N 7.437 126.345 119.300 -0.654 0.000 2.492 41 C HA 0.495 4.955 4.460 0.000 0.000 0.284 41 C C -1.977 172.590 174.990 -0.705 0.000 1.082 41 C CA -1.133 57.592 59.018 -0.489 0.000 1.555 41 C CB -0.217 27.367 27.740 -0.261 0.000 1.798 41 C HN 0.656 nan 8.230 nan 0.000 0.413 42 P HA 0.394 nan 4.420 nan 0.000 0.279 42 P C -2.779 174.529 177.300 0.014 0.000 1.276 42 P CA -1.612 61.354 63.100 -0.223 0.000 0.801 42 P CB 0.101 31.832 31.700 0.052 0.000 1.127 43 P HA -0.017 nan 4.420 nan 0.000 0.269 43 P C 0.780 178.104 177.300 0.039 0.000 1.217 43 P CA 0.319 63.480 63.100 0.101 0.000 0.783 43 P CB -0.031 31.774 31.700 0.175 0.000 0.898 44 A N 1.875 124.675 122.820 -0.032 0.000 1.972 44 A HA -0.161 4.159 4.320 0.000 0.000 0.219 44 A C 2.004 179.533 177.584 -0.092 0.000 1.169 44 A CA 2.132 54.141 52.037 -0.047 0.000 0.635 44 A CB -1.854 17.113 19.000 -0.054 0.000 0.810 44 A HN 0.547 nan 8.150 nan 0.000 0.446 45 T N -1.354 113.071 114.554 -0.214 0.000 2.849 45 T HA -0.154 4.196 4.350 0.000 0.000 0.270 45 T C 0.887 175.326 174.700 -0.436 0.000 1.066 45 T CA 1.642 63.498 62.100 -0.407 0.000 1.130 45 T CB -0.413 68.068 68.868 -0.644 0.000 0.864 45 T HN 0.708 nan 8.240 nan 0.000 0.481 46 Y N -0.512 119.822 120.300 0.056 0.000 2.584 46 Y HA 0.438 4.988 4.550 0.000 0.000 0.254 46 Y C 1.598 177.566 175.900 0.115 0.000 1.177 46 Y CA -0.559 57.609 58.100 0.114 0.000 1.216 46 Y CB -0.039 38.515 38.460 0.157 0.000 1.172 46 Y HN 0.078 nan 8.280 nan 0.000 0.529 47 L N -0.006 121.306 121.223 0.147 0.000 1.994 47 L HA -0.224 4.116 4.340 0.000 0.000 0.208 47 L C 2.394 179.326 176.870 0.103 0.000 1.071 47 L CA 1.676 56.574 54.840 0.096 0.000 0.745 47 L CB -0.285 41.799 42.059 0.041 0.000 0.892 47 L HN 0.266 nan 8.230 nan 0.000 0.431 48 D N -0.562 119.901 120.400 0.106 0.000 2.092 48 D HA -0.296 4.344 4.640 0.000 0.000 0.193 48 D C 2.095 178.484 176.300 0.148 0.000 0.994 48 D CA 1.539 55.600 54.000 0.103 0.000 0.828 48 D CB -0.193 40.662 40.800 0.092 0.000 0.963 48 D HN 0.278 nan 8.370 nan 0.000 0.450 49 Y N 1.341 121.689 120.300 0.079 0.000 2.151 49 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 49 Y C 2.639 178.585 175.900 0.078 0.000 1.166 49 Y CA 2.073 60.227 58.100 0.090 0.000 1.163 49 Y CB -0.621 37.925 38.460 0.143 0.000 0.974 49 Y HN -0.059 nan 8.280 nan 0.000 0.511 50 S N -0.700 115.046 115.700 0.077 0.000 2.348 50 S HA -0.201 4.269 4.470 0.000 0.000 0.221 50 S C 2.192 176.757 174.600 -0.058 0.000 1.033 50 S CA 1.537 59.726 58.200 -0.019 0.000 1.010 50 S CB -0.852 62.386 63.200 0.064 0.000 0.891 50 S HN 0.324 nan 8.310 nan 0.000 0.442 51 V N 2.522 122.428 119.914 -0.014 0.000 2.380 51 V HA -0.197 3.923 4.120 0.000 0.000 0.251 51 V C 2.672 178.741 176.094 -0.043 0.000 1.063 51 V CA 2.000 64.289 62.300 -0.018 0.000 1.055 51 V CB -1.094 30.731 31.823 0.004 0.000 0.657 51 V HN 0.727 nan 8.190 nan 0.000 0.455 52 S N -0.339 115.324 115.700 -0.062 0.000 2.447 52 S HA -0.045 4.425 4.470 0.000 0.000 0.233 52 S C 1.733 176.261 174.600 -0.119 0.000 1.006 52 S CA 1.251 59.409 58.200 -0.070 0.000 0.957 52 S CB -0.430 62.746 63.200 -0.041 0.000 0.773 52 S HN 0.565 nan 8.310 nan 0.000 0.507 53 L N 1.175 122.284 121.223 -0.190 0.000 2.477 53 L HA 0.297 4.637 4.340 0.000 0.000 0.220 53 L C 0.405 177.219 176.870 -0.093 0.000 1.106 53 L CA -0.189 54.542 54.840 -0.181 0.000 0.851 53 L CB -0.105 41.791 42.059 -0.272 0.000 0.994 53 L HN 0.124 nan 8.230 nan 0.000 0.462 54 V N 1.314 121.189 119.914 -0.065 0.000 2.585 54 V HA -0.053 4.067 4.120 0.000 0.000 0.296 54 V C 0.718 176.797 176.094 -0.024 0.000 1.035 54 V CA 0.592 62.873 62.300 -0.032 0.000 1.084 54 V CB 0.741 32.553 31.823 -0.019 0.000 0.953 54 V HN 0.331 nan 8.190 nan 0.000 0.483 55 K N 3.747 124.138 120.400 -0.015 0.000 2.826 55 K HA 0.372 4.692 4.320 0.000 0.000 0.206 55 K C -0.306 176.291 176.600 -0.005 0.000 1.116 55 K CA -0.291 55.990 56.287 -0.011 0.000 1.045 55 K CB 0.707 33.200 32.500 -0.012 0.000 0.758 55 K HN 0.469 nan 8.250 nan 0.000 0.465 56 K N 0.776 121.175 120.400 -0.003 0.000 2.513 56 K HA 0.230 4.550 4.320 0.000 0.000 0.251 56 K C -2.182 174.418 176.600 0.001 0.000 0.939 56 K CA -1.940 54.347 56.287 -0.000 0.000 0.793 56 K CB 1.891 34.391 32.500 0.000 0.000 1.241 56 K HN -0.255 nan 8.250 nan 0.000 0.431 57 P HA -0.135 nan 4.420 nan 0.000 0.220 57 P C 0.342 177.646 177.300 0.006 0.000 1.148 57 P CA 1.073 64.176 63.100 0.005 0.000 0.803 57 P CB 0.414 32.119 31.700 0.008 0.000 0.782 58 Q N -0.569 119.231 119.800 0.000 0.000 2.364 58 Q HA -0.009 4.331 4.340 0.000 0.000 0.209 58 Q C 0.490 176.473 176.000 -0.028 0.000 0.977 58 Q CA 0.622 56.419 55.803 -0.010 0.000 0.885 58 Q CB -0.354 28.375 28.738 -0.015 0.000 0.941 58 Q HN 0.135 nan 8.270 nan 0.000 0.464 59 V N 1.379 121.284 119.914 -0.014 0.000 2.370 59 V HA 0.368 4.488 4.120 0.000 0.000 0.279 59 V C 0.212 176.306 176.094 0.000 0.000 1.029 59 V CA -0.363 61.928 62.300 -0.014 0.000 0.870 59 V CB 1.157 32.983 31.823 0.005 0.000 0.984 59 V HN 0.267 nan 8.190 nan 0.000 0.451 60 T N 2.154 116.711 114.554 0.005 0.000 2.773 60 T HA 0.834 5.184 4.350 0.000 0.000 0.278 60 T C -0.644 174.075 174.700 0.031 0.000 1.011 60 T CA -0.814 61.309 62.100 0.037 0.000 1.014 60 T CB 1.968 70.894 68.868 0.096 0.000 1.293 60 T HN 0.254 nan 8.240 nan 0.000 0.554 61 V N -0.060 119.881 119.914 0.046 0.000 2.680 61 V HA 0.851 4.971 4.120 0.000 0.000 0.309 61 V C 0.555 176.683 176.094 0.056 0.000 1.052 61 V CA -0.463 61.844 62.300 0.012 0.000 0.908 61 V CB 1.606 33.425 31.823 -0.007 0.000 1.001 61 V HN 1.358 nan 8.190 nan 0.000 0.431 62 G N 1.328 110.133 108.800 0.007 0.000 2.605 62 G HA2 0.790 4.750 3.960 0.000 0.000 0.296 62 G HA3 0.790 4.750 3.960 0.000 0.000 0.296 62 G C -0.891 173.999 174.900 -0.018 0.000 1.304 62 G CA -0.278 44.856 45.100 0.056 0.000 0.941 62 G HN 1.059 nan 8.290 nan 0.000 0.475 63 A N -0.344 122.479 122.820 0.005 0.000 2.282 63 A HA 0.603 4.923 4.320 0.000 0.000 0.319 63 A C 0.749 178.314 177.584 -0.032 0.000 1.121 63 A CA -0.482 51.542 52.037 -0.021 0.000 0.836 63 A CB 1.137 20.133 19.000 -0.007 0.000 1.146 63 A HN 0.642 nan 8.150 nan 0.000 0.494 64 Q N -0.432 119.338 119.800 -0.050 0.000 2.392 64 Q HA 0.106 4.446 4.340 0.000 0.000 0.203 64 Q C -0.396 175.575 176.000 -0.049 0.000 0.917 64 Q CA 0.391 56.157 55.803 -0.060 0.000 0.939 64 Q CB 0.234 28.922 28.738 -0.083 0.000 1.063 64 Q HN 0.696 nan 8.270 nan 0.000 0.516 65 N N -1.150 117.525 118.700 -0.041 0.000 3.452 65 N HA 0.458 5.198 4.740 0.000 0.000 0.231 65 N C -2.199 173.294 175.510 -0.029 0.000 1.264 65 N CA -0.042 52.983 53.050 -0.042 0.000 0.928 65 N CB 1.101 39.550 38.487 -0.064 0.000 1.547 65 N HN 0.010 nan 8.380 nan 0.000 0.509 66 A N 0.690 123.495 122.820 -0.025 0.000 2.583 66 A HA 0.618 4.938 4.320 0.000 0.000 0.289 66 A C -1.825 175.768 177.584 0.015 0.000 1.151 66 A CA -0.486 51.558 52.037 0.011 0.000 0.695 66 A CB 0.547 19.566 19.000 0.032 0.000 1.290 66 A HN 0.559 nan 8.150 nan 0.000 0.419 67 Y N -0.061 120.166 120.300 -0.121 0.000 2.344 67 Y HA 0.466 5.016 4.550 0.000 0.000 0.330 67 Y C 1.103 176.835 175.900 -0.281 0.000 1.330 67 Y CA -0.120 57.849 58.100 -0.218 0.000 1.479 67 Y CB 0.936 39.263 38.460 -0.222 0.000 1.428 67 Y HN 0.549 nan 8.280 nan 0.000 0.544 68 L N -0.519 119.954 121.223 -1.251 0.000 2.653 68 L HA 0.440 4.780 4.340 0.000 0.000 0.231 68 L C -0.374 175.601 176.870 -1.492 0.000 1.153 68 L CA 0.150 54.348 54.840 -1.071 0.000 0.933 68 L CB -0.805 40.749 42.059 -0.842 0.000 1.175 68 L HN 0.158 nan 8.230 nan 0.000 0.473 69 K N 0.086 119.719 120.400 -1.277 0.000 2.385 69 K HA 0.710 5.030 4.320 0.000 0.000 0.248 69 K C 0.465 176.832 176.600 -0.389 0.000 0.955 69 K CA 0.064 55.774 56.287 -0.962 0.000 0.816 69 K CB 2.349 34.611 32.500 -0.396 0.000 1.250 69 K HN -0.105 nan 8.250 nan 0.000 0.434 70 A N 0.603 123.422 122.820 -0.001 0.000 2.132 70 A HA 0.043 4.363 4.320 0.000 0.000 0.213 70 A C 0.530 178.235 177.584 0.202 0.000 1.154 70 A CA 1.022 53.228 52.037 0.283 0.000 0.753 70 A CB -0.008 19.243 19.000 0.418 0.000 0.826 70 A HN 0.720 nan 8.150 nan 0.000 0.469 71 S N -3.764 112.061 115.700 0.209 0.000 2.611 71 S HA 0.716 5.186 4.470 0.000 0.000 0.268 71 S C -0.210 174.564 174.600 0.290 0.000 1.156 71 S CA 0.135 58.462 58.200 0.213 0.000 0.817 71 S CB 0.904 64.186 63.200 0.137 0.000 1.122 71 S HN 2.041 nan 8.310 nan 0.000 0.466 72 G N -0.053 108.851 108.800 0.174 0.000 2.315 72 G HA2 0.520 4.480 3.960 0.000 0.000 0.296 72 G HA3 0.520 4.480 3.960 0.000 0.000 0.296 72 G C -0.419 174.308 174.900 -0.289 0.000 1.289 72 G CA -0.175 44.917 45.100 -0.013 0.000 0.996 72 G HN 1.922 nan 8.290 nan 0.000 0.487 73 A N -0.152 122.210 122.820 -0.763 0.000 3.078 73 A HA 0.691 5.011 4.320 0.000 0.000 0.279 73 A C -0.561 176.461 177.584 -0.937 0.000 1.594 73 A CA -0.078 51.567 52.037 -0.653 0.000 1.301 73 A CB -1.062 17.655 19.000 -0.471 0.000 1.162 73 A HN 1.075 nan 8.150 nan 0.000 0.585 74 F N 0.426 120.327 119.950 -0.083 0.000 2.584 74 F HA 0.208 4.735 4.527 0.000 0.000 0.328 74 F C 0.679 176.387 175.800 -0.153 0.000 1.407 74 F CA -0.722 57.171 58.000 -0.178 0.000 1.145 74 F CB 0.368 39.173 39.000 -0.325 0.000 1.440 74 F HN 0.155 nan 8.300 nan 0.000 0.580 75 T N 0.987 115.532 114.554 -0.013 0.000 2.905 75 T HA 0.331 4.681 4.350 0.000 0.000 0.299 75 T C 1.236 175.924 174.700 -0.020 0.000 1.024 75 T CA 1.631 63.719 62.100 -0.021 0.000 1.151 75 T CB 0.487 69.336 68.868 -0.033 0.000 0.987 75 T HN 0.982 nan 8.240 nan 0.000 0.535 76 G N 2.643 111.430 108.800 -0.022 0.000 2.195 76 G HA2 -0.194 3.766 3.960 0.000 0.000 0.246 76 G HA3 -0.194 3.766 3.960 0.000 0.000 0.246 76 G C 0.102 174.976 174.900 -0.044 0.000 0.984 76 G CA -0.249 44.831 45.100 -0.033 0.000 0.633 76 G HN 0.615 nan 8.290 nan 0.000 0.525 77 E N 0.782 120.958 120.200 -0.040 0.000 2.312 77 E HA 0.434 4.784 4.350 0.000 0.000 0.259 77 E C 0.231 176.829 176.600 -0.003 0.000 1.122 77 E CA -0.563 55.812 56.400 -0.042 0.000 0.922 77 E CB 0.446 30.085 29.700 -0.102 0.000 1.109 77 E HN 0.365 nan 8.360 nan 0.000 0.442 78 N N -0.030 118.676 118.700 0.010 0.000 2.466 78 N HA 0.195 4.935 4.740 0.000 0.000 0.294 78 N C -0.689 174.862 175.510 0.069 0.000 1.129 78 N CA -0.354 52.712 53.050 0.025 0.000 0.931 78 N CB 1.693 40.182 38.487 0.004 0.000 1.193 78 N HN 0.201 nan 8.380 nan 0.000 0.500 79 S N -0.049 115.695 115.700 0.074 0.000 2.473 79 S HA 0.254 4.724 4.470 0.000 0.000 0.307 79 S C 1.352 176.009 174.600 0.095 0.000 1.094 79 S CA -0.900 57.367 58.200 0.111 0.000 1.070 79 S CB 0.683 63.954 63.200 0.119 0.000 1.019 79 S HN 0.337 nan 8.310 nan 0.000 0.480 80 V N 1.944 121.936 119.914 0.129 0.000 2.568 80 V HA -0.052 4.068 4.120 0.000 0.000 0.253 80 V C 1.610 177.726 176.094 0.037 0.000 1.072 80 V CA 1.941 64.281 62.300 0.067 0.000 1.084 80 V CB -0.852 30.996 31.823 0.041 0.000 0.676 80 V HN 0.746 nan 8.190 nan 0.000 0.469 81 D N 0.186 120.628 120.400 0.069 0.000 2.178 81 D HA -0.101 4.539 4.640 0.000 0.000 0.202 81 D C 2.403 178.720 176.300 0.029 0.000 0.974 81 D CA 1.452 55.474 54.000 0.037 0.000 0.841 81 D CB -0.190 40.648 40.800 0.063 0.000 0.953 81 D HN 0.630 nan 8.370 nan 0.000 0.478 82 Q N -0.181 119.644 119.800 0.041 0.000 2.123 82 Q HA -0.010 4.330 4.340 0.000 0.000 0.199 82 Q C 2.332 178.343 176.000 0.019 0.000 0.966 82 Q CA 0.570 56.391 55.803 0.030 0.000 0.845 82 Q CB 0.126 28.886 28.738 0.036 0.000 0.907 82 Q HN 0.318 nan 8.270 nan 0.000 0.439 83 I N 0.984 121.565 120.570 0.018 0.000 2.163 83 I HA -0.316 3.854 4.170 0.000 0.000 0.243 83 I C 2.461 178.577 176.117 -0.001 0.000 1.085 83 I CA 1.282 62.587 61.300 0.009 0.000 1.347 83 I CB -0.178 37.827 38.000 0.008 0.000 1.044 83 I HN 0.105 nan 8.210 nan 0.000 0.408 84 K N 0.982 121.375 120.400 -0.010 0.000 2.057 84 K HA -0.276 4.044 4.320 0.000 0.000 0.207 84 K C 1.796 178.389 176.600 -0.012 0.000 1.049 84 K CA 2.105 58.379 56.287 -0.023 0.000 0.931 84 K CB -0.183 32.295 32.500 -0.036 0.000 0.714 84 K HN 0.232 nan 8.250 nan 0.000 0.440 85 D N -0.272 120.127 120.400 -0.002 0.000 2.178 85 D HA -0.137 4.503 4.640 0.000 0.000 0.201 85 D C 1.523 177.827 176.300 0.006 0.000 0.980 85 D CA 1.490 55.492 54.000 0.003 0.000 0.842 85 D CB 0.222 41.028 40.800 0.010 0.000 0.948 85 D HN 0.172 nan 8.370 nan 0.000 0.472 86 V N -3.840 116.079 119.914 0.009 0.000 3.647 86 V HA 0.525 4.645 4.120 0.000 0.000 0.279 86 V C 1.446 177.547 176.094 0.012 0.000 1.314 86 V CA 0.554 62.864 62.300 0.016 0.000 1.125 86 V CB -0.074 31.764 31.823 0.024 0.000 0.907 86 V HN 0.289 nan 8.190 nan 0.000 0.434 87 G N -0.371 108.430 108.800 0.002 0.000 2.163 87 G HA2 -0.008 3.952 3.960 0.000 0.000 0.213 87 G HA3 -0.008 3.952 3.960 0.000 0.000 0.213 87 G C 0.351 175.249 174.900 -0.003 0.000 0.991 87 G CA 0.107 45.206 45.100 -0.003 0.000 0.653 87 G HN 1.533 nan 8.290 nan 0.000 0.518 88 A N -0.371 122.449 122.820 -0.001 0.000 2.313 88 A HA 0.771 5.091 4.320 0.000 0.000 0.261 88 A C 1.165 178.739 177.584 -0.017 0.000 1.090 88 A CA 0.475 52.515 52.037 0.005 0.000 0.807 88 A CB 0.551 19.559 19.000 0.013 0.000 1.055 88 A HN 0.149 nan 8.150 nan 0.000 0.492 89 K N -0.709 119.686 120.400 -0.008 0.000 2.491 89 K HA 0.211 4.531 4.320 0.000 0.000 0.211 89 K C -1.086 175.357 176.600 -0.261 0.000 1.210 89 K CA 0.551 56.765 56.287 -0.122 0.000 1.003 89 K CB 0.476 32.901 32.500 -0.125 0.000 1.009 89 K HN 0.696 nan 8.250 nan 0.000 0.577 90 Y N -0.892 119.404 120.300 -0.007 0.000 2.609 90 Y HA 0.499 5.049 4.550 0.000 0.000 0.342 90 Y C -0.798 175.090 175.900 -0.020 0.000 1.058 90 Y CA -1.128 56.971 58.100 -0.002 0.000 1.055 90 Y CB 2.517 41.002 38.460 0.042 0.000 1.292 90 Y HN -0.319 nan 8.280 nan 0.000 0.476 91 V N 3.495 123.513 119.914 0.173 0.000 2.760 91 V HA 0.541 4.661 4.120 0.000 0.000 0.309 91 V C -1.105 175.025 176.094 0.061 0.000 1.077 91 V CA -0.809 61.537 62.300 0.077 0.000 0.910 91 V CB 1.698 33.537 31.823 0.026 0.000 1.008 91 V HN 0.641 nan 8.190 nan 0.000 0.424 92 I N 6.914 127.501 120.570 0.029 0.000 2.416 92 I HA 0.345 4.515 4.170 0.000 0.000 0.288 92 I C -0.473 175.650 176.117 0.010 0.000 1.051 92 I CA 0.049 61.361 61.300 0.021 0.000 1.375 92 I CB 0.796 38.812 38.000 0.027 0.000 1.407 92 I HN 0.392 nan 8.210 nan 0.000 0.516 93 L N 5.196 126.419 121.223 -0.000 0.000 2.386 93 L HA 0.564 4.904 4.340 0.000 0.000 0.271 93 L C 0.766 177.638 176.870 0.003 0.000 0.993 93 L CA -0.566 54.263 54.840 -0.018 0.000 0.819 93 L CB 1.873 43.897 42.059 -0.059 0.000 1.294 93 L HN 0.876 nan 8.230 nan 0.000 0.414 94 G N 0.251 109.064 108.800 0.023 0.000 2.136 94 G HA2 -0.252 3.708 3.960 0.000 0.000 0.242 94 G HA3 -0.252 3.708 3.960 0.000 0.000 0.242 94 G C 0.290 175.222 174.900 0.054 0.000 0.989 94 G CA -0.087 45.037 45.100 0.039 0.000 0.682 94 G HN 0.779 nan 8.290 nan 0.000 0.522 95 H N 0.836 119.913 119.070 0.011 0.000 2.972 95 H HA 0.226 4.782 4.556 0.000 0.000 0.343 95 H C 1.808 177.154 175.328 0.029 0.000 1.054 95 H CA 1.102 57.158 56.048 0.014 0.000 1.412 95 H CB 1.045 30.821 29.762 0.024 0.000 1.385 95 H HN 0.190 nan 8.280 nan 0.000 0.600 96 S N 3.025 118.499 115.700 -0.377 0.000 2.392 96 S HA -0.216 4.254 4.470 0.000 0.000 0.232 96 S C 1.689 176.339 174.600 0.083 0.000 1.041 96 S CA 2.054 60.167 58.200 -0.144 0.000 1.026 96 S CB -0.007 63.038 63.200 -0.258 0.000 0.845 96 S HN 0.765 nan 8.310 nan 0.000 0.465 97 E N -0.052 120.394 120.200 0.409 0.000 2.150 97 E HA -0.034 4.316 4.350 0.000 0.000 0.193 97 E C 2.532 179.386 176.600 0.423 0.000 0.985 97 E CA 0.761 57.391 56.400 0.384 0.000 0.814 97 E CB 0.002 29.989 29.700 0.478 0.000 0.752 97 E HN 0.446 nan 8.360 nan 0.000 0.466 98 R N 0.305 121.040 120.500 0.392 0.000 2.093 98 R HA 0.071 4.411 4.340 0.000 0.000 0.224 98 R C 2.221 178.681 176.300 0.266 0.000 1.101 98 R CA 0.507 56.847 56.100 0.400 0.000 0.979 98 R CB -0.102 30.350 30.300 0.253 0.000 0.877 98 R HN 0.086 nan 8.270 nan 0.000 0.441 99 R N 0.588 121.188 120.500 0.166 0.000 2.096 99 R HA -0.089 4.251 4.340 0.000 0.000 0.235 99 R C 2.509 178.837 176.300 0.047 0.000 1.127 99 R CA 1.925 58.090 56.100 0.107 0.000 0.968 99 R CB -0.071 30.265 30.300 0.060 0.000 0.861 99 R HN 0.252 nan 8.270 nan 0.000 0.440 100 S N -0.594 115.089 115.700 -0.029 0.000 2.357 100 S HA -0.038 4.432 4.470 0.000 0.000 0.209 100 S C 1.970 176.421 174.600 -0.248 0.000 1.023 100 S CA 0.121 58.233 58.200 -0.147 0.000 0.933 100 S CB -0.776 62.261 63.200 -0.271 0.000 0.897 100 S HN 0.286 nan 8.310 nan 0.000 0.529 101 Y N 0.712 120.841 120.300 -0.285 0.000 2.333 101 Y HA 0.119 4.669 4.550 0.000 0.000 0.290 101 Y C 1.210 176.372 175.900 -1.229 0.000 1.144 101 Y CA 0.876 58.556 58.100 -0.698 0.000 1.228 101 Y CB -0.214 37.730 38.460 -0.861 0.000 0.985 101 Y HN 0.300 nan 8.280 nan 0.000 0.542 102 F N -1.747 118.040 119.950 -0.272 0.000 2.698 102 F HA 0.248 4.775 4.527 0.000 0.000 0.304 102 F C 0.037 175.662 175.800 -0.292 0.000 1.108 102 F CA -0.717 57.078 58.000 -0.341 0.000 1.263 102 F CB -0.366 38.619 39.000 -0.026 0.000 1.013 102 F HN 0.097 nan 8.300 nan 0.000 0.532 103 H N -0.610 118.557 119.070 0.162 0.000 2.741 103 H HA -0.199 4.357 4.556 0.000 0.000 0.305 103 H C -0.213 175.195 175.328 0.134 0.000 1.169 103 H CA 0.555 56.662 56.048 0.099 0.000 1.144 103 H CB -2.179 27.610 29.762 0.045 0.000 1.397 103 H HN 0.498 nan 8.280 nan 0.000 0.409 104 E N 2.204 122.562 120.200 0.265 0.000 2.217 104 E HA 0.149 4.499 4.350 0.000 0.000 0.279 104 E C 0.634 177.392 176.600 0.264 0.000 1.068 104 E CA -0.142 56.482 56.400 0.373 0.000 0.882 104 E CB 0.710 30.666 29.700 0.426 0.000 1.039 104 E HN 0.435 nan 8.360 nan 0.000 0.418 105 D N 2.035 122.581 120.400 0.243 0.000 2.478 105 D HA 0.047 4.687 4.640 0.000 0.000 0.263 105 D C 0.410 176.812 176.300 0.169 0.000 1.153 105 D CA -0.562 53.534 54.000 0.159 0.000 1.038 105 D CB 0.683 41.546 40.800 0.104 0.000 1.120 105 D HN 0.057 nan 8.370 nan 0.000 0.564 106 D N -0.807 119.662 120.400 0.114 0.000 2.123 106 D HA -0.179 4.461 4.640 0.000 0.000 0.196 106 D C 1.625 177.990 176.300 0.108 0.000 0.992 106 D CA 1.475 55.533 54.000 0.097 0.000 0.833 106 D CB -0.058 40.786 40.800 0.073 0.000 0.954 106 D HN 0.544 nan 8.370 nan 0.000 0.455 107 K N -0.370 120.101 120.400 0.118 0.000 2.155 107 K HA -0.113 4.207 4.320 0.000 0.000 0.203 107 K C 1.970 178.671 176.600 0.168 0.000 1.052 107 K CA 0.499 56.856 56.287 0.116 0.000 0.948 107 K CB -0.329 32.228 32.500 0.095 0.000 0.728 107 K HN -0.056 nan 8.250 nan 0.000 0.448 108 F N 1.347 121.306 119.950 0.015 0.000 2.134 108 F HA -0.141 4.386 4.527 0.000 0.000 0.299 108 F C 1.575 177.373 175.800 -0.005 0.000 1.097 108 F CA 0.983 58.983 58.000 0.000 0.000 1.264 108 F CB -0.184 38.833 39.000 0.028 0.000 1.001 108 F HN -0.009 nan 8.300 nan 0.000 0.479 109 I N 0.434 121.042 120.570 0.064 0.000 2.226 109 I HA -0.231 3.939 4.170 0.000 0.000 0.245 109 I C 2.736 178.826 176.117 -0.045 0.000 1.100 109 I CA 1.396 62.668 61.300 -0.047 0.000 1.374 109 I CB -2.176 35.834 38.000 0.017 0.000 1.057 109 I HN 0.156 nan 8.210 nan 0.000 0.413 110 A N 0.607 123.436 122.820 0.014 0.000 1.902 110 A HA -0.211 4.109 4.320 0.000 0.000 0.217 110 A C 2.019 179.601 177.584 -0.003 0.000 1.181 110 A CA 1.921 53.969 52.037 0.020 0.000 0.623 110 A CB -0.617 18.416 19.000 0.054 0.000 0.818 110 A HN 0.351 nan 8.150 nan 0.000 0.443 111 D N -0.289 120.105 120.400 -0.009 0.000 2.144 111 D HA -0.103 4.537 4.640 0.000 0.000 0.199 111 D C 1.927 178.185 176.300 -0.070 0.000 0.984 111 D CA 1.214 55.197 54.000 -0.028 0.000 0.834 111 D CB -0.230 40.561 40.800 -0.015 0.000 0.955 111 D HN 0.481 nan 8.370 nan 0.000 0.465 112 K N 0.017 120.316 120.400 -0.168 0.000 2.057 112 K HA -0.069 4.251 4.320 0.000 0.000 0.207 112 K C 2.133 178.697 176.600 -0.059 0.000 1.049 112 K CA 1.149 57.328 56.287 -0.180 0.000 0.931 112 K CB -0.107 32.201 32.500 -0.320 0.000 0.714 112 K HN 0.068 nan 8.250 nan 0.000 0.440 113 T N 1.325 115.836 114.554 -0.072 0.000 2.674 113 T HA -0.172 4.178 4.350 0.000 0.000 0.265 113 T C 1.818 176.485 174.700 -0.055 0.000 1.039 113 T CA 1.378 63.432 62.100 -0.075 0.000 1.150 113 T CB -0.104 68.707 68.868 -0.095 0.000 0.864 113 T HN 0.276 nan 8.240 nan 0.000 0.427 114 K N 0.097 120.486 120.400 -0.019 0.000 2.044 114 K HA -0.161 4.159 4.320 0.000 0.000 0.210 114 K C 2.120 178.723 176.600 0.006 0.000 1.049 114 K CA 1.499 57.785 56.287 -0.001 0.000 0.927 114 K CB -0.381 32.136 32.500 0.027 0.000 0.713 114 K HN 0.285 nan 8.250 nan 0.000 0.443 115 F N 1.172 121.061 119.950 -0.101 0.000 2.102 115 F HA -0.140 4.387 4.527 0.000 0.000 0.298 115 F C 2.104 177.846 175.800 -0.096 0.000 1.105 115 F CA 1.597 59.534 58.000 -0.105 0.000 1.239 115 F CB -0.540 38.372 39.000 -0.147 0.000 0.991 115 F HN 0.137 nan 8.300 nan 0.000 0.474 116 A N 0.487 123.247 122.820 -0.099 0.000 1.898 116 A HA -0.119 4.201 4.320 0.000 0.000 0.216 116 A C 2.294 179.745 177.584 -0.221 0.000 1.181 116 A CA 1.704 53.634 52.037 -0.177 0.000 0.620 116 A CB -1.196 17.762 19.000 -0.070 0.000 0.819 116 A HN 0.473 nan 8.150 nan 0.000 0.442 117 L N -0.559 120.562 121.223 -0.170 0.000 2.042 117 L HA -0.170 4.170 4.340 0.000 0.000 0.210 117 L C 2.797 179.558 176.870 -0.181 0.000 1.076 117 L CA 1.193 55.938 54.840 -0.158 0.000 0.749 117 L CB -0.862 41.124 42.059 -0.122 0.000 0.893 117 L HN 0.494 nan 8.230 nan 0.000 0.432 118 G N -1.085 107.585 108.800 -0.217 0.000 2.448 118 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 118 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 118 G C 1.410 176.141 174.900 -0.283 0.000 1.127 118 G CA 0.293 45.257 45.100 -0.226 0.000 0.766 118 G HN 0.300 nan 8.290 nan 0.000 0.552 119 Q N -0.218 119.352 119.800 -0.384 0.000 2.320 119 Q HA 0.213 4.553 4.340 0.000 0.000 0.201 119 Q C 1.610 177.484 176.000 -0.210 0.000 0.910 119 Q CA 0.460 56.062 55.803 -0.335 0.000 0.946 119 Q CB 0.334 28.806 28.738 -0.444 0.000 1.062 119 Q HN 0.530 nan 8.270 nan 0.000 0.503 120 G N 0.114 108.803 108.800 -0.184 0.000 2.136 120 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 120 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 120 G C 0.025 174.827 174.900 -0.163 0.000 0.989 120 G CA 0.261 45.271 45.100 -0.150 0.000 0.682 120 G HN 0.222 nan 8.290 nan 0.000 0.522 121 V N 0.752 120.561 119.914 -0.175 0.000 2.427 121 V HA 0.747 4.867 4.120 0.000 0.000 0.286 121 V C 1.290 177.262 176.094 -0.204 0.000 1.034 121 V CA -0.172 62.019 62.300 -0.182 0.000 0.893 121 V CB 1.488 33.234 31.823 -0.128 0.000 0.982 121 V HN 0.695 nan 8.190 nan 0.000 0.452 122 G N 3.191 111.786 108.800 -0.342 0.000 2.594 122 G HA2 0.451 4.411 3.960 0.000 0.000 0.243 122 G HA3 0.451 4.411 3.960 0.000 0.000 0.243 122 G C -0.693 174.226 174.900 0.032 0.000 1.229 122 G CA -0.191 44.736 45.100 -0.289 0.000 0.843 122 G HN 0.587 nan 8.290 nan 0.000 0.578 123 V N 1.754 121.721 119.914 0.089 0.000 2.531 123 V HA 0.306 4.426 4.120 0.000 0.000 0.301 123 V C -0.051 176.060 176.094 0.029 0.000 1.034 123 V CA -0.533 61.796 62.300 0.049 0.000 0.865 123 V CB 1.757 33.528 31.823 -0.088 0.000 0.995 123 V HN 0.612 nan 8.190 nan 0.000 0.424 124 I N 5.780 126.360 120.570 0.018 0.000 2.281 124 I HA 0.268 4.438 4.170 0.000 0.000 0.293 124 I C -0.429 175.646 176.117 -0.070 0.000 1.085 124 I CA -0.316 60.932 61.300 -0.086 0.000 1.257 124 I CB 1.078 39.032 38.000 -0.077 0.000 1.430 124 I HN 0.401 nan 8.210 nan 0.000 0.489 125 L N 8.336 129.496 121.223 -0.104 0.000 2.257 125 L HA 0.414 4.754 4.340 0.000 0.000 0.290 125 L C -0.450 176.390 176.870 -0.049 0.000 1.044 125 L CA 0.076 54.867 54.840 -0.081 0.000 0.810 125 L CB 0.594 42.578 42.059 -0.125 0.000 1.193 125 L HN 0.568 nan 8.230 nan 0.000 0.425 126 C N 6.749 126.029 119.300 -0.033 0.000 2.369 126 C HA 0.678 5.138 4.460 0.000 0.000 0.358 126 C C 0.383 175.350 174.990 -0.038 0.000 1.274 126 C CA -0.818 58.169 59.018 -0.052 0.000 1.935 126 C CB -0.539 27.150 27.740 -0.084 0.000 2.431 126 C HN 0.834 nan 8.230 nan 0.000 0.545 127 I N 1.028 121.584 120.570 -0.023 0.000 3.042 127 I HA 1.045 5.215 4.170 0.000 0.000 0.310 127 I C -0.079 176.051 176.117 0.022 0.000 1.117 127 I CA -0.474 60.838 61.300 0.020 0.000 1.003 127 I CB 2.298 40.343 38.000 0.075 0.000 1.228 127 I HN 0.795 nan 8.210 nan 0.000 0.443 128 G N 2.110 110.941 108.800 0.053 0.000 2.358 128 G HA2 0.330 4.290 3.960 0.000 0.000 0.303 128 G HA3 0.330 4.290 3.960 0.000 0.000 0.303 128 G C -1.997 172.925 174.900 0.037 0.000 1.537 128 G CA -0.627 44.505 45.100 0.052 0.000 0.928 128 G HN 1.022 nan 8.290 nan 0.000 0.656 129 E N -0.261 119.984 120.200 0.074 0.000 2.222 129 E HA 0.704 5.054 4.350 0.000 0.000 0.267 129 E C 0.363 176.971 176.600 0.013 0.000 0.963 129 E CA -0.125 56.304 56.400 0.048 0.000 0.837 129 E CB 1.575 31.326 29.700 0.085 0.000 1.183 129 E HN 0.924 nan 8.360 nan 0.000 0.403 130 T N -0.592 113.965 114.554 0.005 0.000 2.849 130 T HA 0.147 4.497 4.350 0.000 0.000 0.284 130 T C 1.270 175.977 174.700 0.012 0.000 1.004 130 T CA -0.505 61.593 62.100 -0.004 0.000 1.021 130 T CB 0.742 69.603 68.868 -0.012 0.000 1.013 130 T HN 0.471 nan 8.240 nan 0.000 0.527 131 L N 0.863 122.092 121.223 0.009 0.000 2.131 131 L HA 0.010 4.350 4.340 0.000 0.000 0.210 131 L C 2.325 179.206 176.870 0.018 0.000 1.092 131 L CA 1.870 56.722 54.840 0.019 0.000 0.759 131 L CB -0.968 41.101 42.059 0.017 0.000 0.903 131 L HN 0.825 nan 8.230 nan 0.000 0.435 132 E N -0.202 120.005 120.200 0.011 0.000 2.072 132 E HA -0.188 4.162 4.350 0.000 0.000 0.191 132 E C 2.088 178.695 176.600 0.012 0.000 0.985 132 E CA 1.458 57.864 56.400 0.010 0.000 0.801 132 E CB -0.267 29.435 29.700 0.004 0.000 0.750 132 E HN 0.570 nan 8.360 nan 0.000 0.452 133 E N 0.870 121.077 120.200 0.013 0.000 2.051 133 E HA -0.198 4.152 4.350 0.000 0.000 0.192 133 E C 1.961 178.574 176.600 0.023 0.000 0.991 133 E CA 1.152 57.561 56.400 0.015 0.000 0.799 133 E CB -0.035 29.674 29.700 0.015 0.000 0.748 133 E HN 0.110 nan 8.360 nan 0.000 0.449 134 K N 1.290 121.710 120.400 0.034 0.000 2.032 134 K HA -0.220 4.100 4.320 0.000 0.000 0.209 134 K C 1.869 178.488 176.600 0.032 0.000 1.048 134 K CA 1.540 57.852 56.287 0.043 0.000 0.927 134 K CB 0.018 32.553 32.500 0.059 0.000 0.712 134 K HN -0.082 nan 8.250 nan 0.000 0.441 135 K N -0.480 119.936 120.400 0.026 0.000 2.360 135 K HA -0.095 4.225 4.320 0.000 0.000 0.201 135 K C 1.441 178.050 176.600 0.016 0.000 1.046 135 K CA 1.001 57.300 56.287 0.021 0.000 0.945 135 K CB 0.050 32.561 32.500 0.018 0.000 0.750 135 K HN 0.232 nan 8.250 nan 0.000 0.464 136 A N -0.124 122.704 122.820 0.014 0.000 2.387 136 A HA 0.289 4.609 4.320 0.000 0.000 0.234 136 A C 1.130 178.718 177.584 0.008 0.000 1.253 136 A CA 0.507 52.550 52.037 0.009 0.000 0.894 136 A CB 0.066 19.070 19.000 0.007 0.000 0.963 136 A HN 0.333 nan 8.150 nan 0.000 0.508 137 G N 0.026 108.833 108.800 0.011 0.000 2.143 137 G HA2 -0.251 3.709 3.960 0.000 0.000 0.249 137 G HA3 -0.251 3.709 3.960 0.000 0.000 0.249 137 G C 0.658 175.560 174.900 0.002 0.000 0.981 137 G CA 0.569 45.674 45.100 0.008 0.000 0.665 137 G HN 0.468 nan 8.290 nan 0.000 0.528 138 K N 0.187 120.589 120.400 0.004 0.000 2.410 138 K HA 0.149 4.469 4.320 0.000 0.000 0.200 138 K C 2.065 178.661 176.600 -0.007 0.000 1.023 138 K CA 0.584 56.867 56.287 -0.006 0.000 1.149 138 K CB 0.126 32.624 32.500 -0.003 0.000 0.859 138 K HN 0.333 nan 8.250 nan 0.000 0.514 139 T N 2.421 116.980 114.554 0.007 0.000 2.597 139 T HA -0.167 4.183 4.350 0.000 0.000 0.267 139 T C 1.864 176.547 174.700 -0.029 0.000 1.053 139 T CA 1.324 63.436 62.100 0.021 0.000 1.165 139 T CB -0.133 68.761 68.868 0.044 0.000 0.863 139 T HN 0.201 nan 8.240 nan 0.000 0.427 140 L N 1.096 122.279 121.223 -0.066 0.000 2.093 140 L HA -0.104 4.236 4.340 0.000 0.000 0.208 140 L C 2.478 179.254 176.870 -0.157 0.000 1.085 140 L CA 1.344 56.105 54.840 -0.131 0.000 0.755 140 L CB -0.952 41.032 42.059 -0.126 0.000 0.904 140 L HN 0.306 nan 8.230 nan 0.000 0.435 141 D N 0.164 120.501 120.400 -0.104 0.000 2.144 141 D HA -0.145 4.495 4.640 0.000 0.000 0.199 141 D C 2.306 178.551 176.300 -0.091 0.000 0.984 141 D CA 0.889 54.828 54.000 -0.101 0.000 0.834 141 D CB -0.613 40.153 40.800 -0.057 0.000 0.955 141 D HN 0.141 nan 8.370 nan 0.000 0.465 142 V N 1.426 121.305 119.914 -0.058 0.000 2.307 142 V HA -0.205 3.915 4.120 0.000 0.000 0.245 142 V C 2.785 178.850 176.094 -0.049 0.000 1.045 142 V CA 1.767 64.047 62.300 -0.034 0.000 1.024 142 V CB -0.542 31.280 31.823 -0.001 0.000 0.651 142 V HN 0.226 nan 8.190 nan 0.000 0.449 143 V N -1.414 118.459 119.914 -0.069 0.000 2.667 143 V HA -0.123 3.997 4.120 0.000 0.000 0.252 143 V C 2.025 178.022 176.094 -0.162 0.000 1.065 143 V CA 1.690 63.948 62.300 -0.070 0.000 1.083 143 V CB -0.865 30.924 31.823 -0.058 0.000 0.692 143 V HN 0.635 nan 8.190 nan 0.000 0.468 144 E N 0.716 120.721 120.200 -0.325 0.000 2.158 144 E HA -0.119 4.231 4.350 0.000 0.000 0.191 144 E C 2.313 178.809 176.600 -0.175 0.000 0.982 144 E CA 0.801 56.873 56.400 -0.547 0.000 0.823 144 E CB -0.192 28.897 29.700 -1.018 0.000 0.766 144 E HN 0.600 nan 8.360 nan 0.000 0.468 145 R N 1.508 121.947 120.500 -0.101 0.000 2.080 145 R HA -0.202 4.138 4.340 0.000 0.000 0.236 145 R C 2.228 178.543 176.300 0.025 0.000 1.137 145 R CA 1.775 57.866 56.100 -0.015 0.000 0.943 145 R CB -0.020 30.273 30.300 -0.012 0.000 0.846 145 R HN 0.198 nan 8.270 nan 0.000 0.431 146 Q N 0.139 119.949 119.800 0.017 0.000 2.096 146 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 146 Q C 2.291 178.344 176.000 0.088 0.000 0.982 146 Q CA 1.666 57.498 55.803 0.049 0.000 0.850 146 Q CB -0.103 28.659 28.738 0.040 0.000 0.901 146 Q HN 0.395 nan 8.270 nan 0.000 0.422 147 L N 0.244 121.534 121.223 0.110 0.000 2.072 147 L HA -0.155 4.185 4.340 0.000 0.000 0.205 147 L C 1.902 178.900 176.870 0.213 0.000 1.079 147 L CA 1.036 55.997 54.840 0.202 0.000 0.752 147 L CB -0.400 41.839 42.059 0.299 0.000 0.906 147 L HN 0.271 nan 8.230 nan 0.000 0.436 148 N N -0.106 118.723 118.700 0.215 0.000 2.149 148 N HA -0.206 4.534 4.740 0.000 0.000 0.188 148 N C 1.924 177.505 175.510 0.119 0.000 1.019 148 N CA 1.103 54.263 53.050 0.182 0.000 0.857 148 N CB -0.139 38.453 38.487 0.176 0.000 0.997 148 N HN 0.332 nan 8.380 nan 0.000 0.426 149 A N 0.588 123.470 122.820 0.104 0.000 1.883 149 A HA -0.123 4.197 4.320 0.000 0.000 0.217 149 A C 2.355 179.997 177.584 0.096 0.000 1.186 149 A CA 1.312 53.401 52.037 0.086 0.000 0.624 149 A CB -0.819 18.227 19.000 0.077 0.000 0.822 149 A HN 0.121 nan 8.150 nan 0.000 0.444 150 V N -0.046 119.940 119.914 0.121 0.000 2.427 150 V HA -0.222 3.898 4.120 0.000 0.000 0.248 150 V C 2.477 178.671 176.094 0.167 0.000 1.051 150 V CA 1.797 64.182 62.300 0.141 0.000 1.048 150 V CB -0.735 31.196 31.823 0.181 0.000 0.666 150 V HN 0.551 nan 8.190 nan 0.000 0.456 151 L N 0.046 121.363 121.223 0.157 0.000 2.275 151 L HA -0.153 4.187 4.340 0.000 0.000 0.215 151 L C 2.461 179.369 176.870 0.062 0.000 1.119 151 L CA 1.398 56.295 54.840 0.097 0.000 0.790 151 L CB -0.432 41.629 42.059 0.003 0.000 0.919 151 L HN 0.391 nan 8.230 nan 0.000 0.443 152 E N -0.031 120.207 120.200 0.064 0.000 2.409 152 E HA -0.190 4.160 4.350 0.000 0.000 0.198 152 E C 1.694 178.323 176.600 0.049 0.000 1.024 152 E CA 0.931 57.359 56.400 0.047 0.000 0.861 152 E CB 0.283 30.012 29.700 0.048 0.000 0.788 152 E HN 0.311 nan 8.360 nan 0.000 0.521 153 E N -0.888 119.351 120.200 0.064 0.000 2.421 153 E HA 0.167 4.517 4.350 0.000 0.000 0.209 153 E C -0.547 176.093 176.600 0.067 0.000 0.871 153 E CA 0.178 56.612 56.400 0.057 0.000 1.064 153 E CB 1.393 31.124 29.700 0.051 0.000 1.075 153 E HN 0.009 nan 8.360 nan 0.000 0.513 154 V N 2.843 122.822 119.914 0.108 0.000 2.409 154 V HA 0.314 4.434 4.120 0.000 0.000 0.291 154 V C 0.689 176.895 176.094 0.187 0.000 1.020 154 V CA -0.506 61.885 62.300 0.151 0.000 0.848 154 V CB 2.038 33.975 31.823 0.189 0.000 0.990 154 V HN -0.055 nan 8.190 nan 0.000 0.430 155 K N 1.589 122.064 120.400 0.125 0.000 2.374 155 K HA 0.261 4.581 4.320 0.000 0.000 0.202 155 K C -0.264 176.387 176.600 0.085 0.000 1.040 155 K CA -0.106 56.221 56.287 0.066 0.000 1.085 155 K CB 0.958 33.468 32.500 0.018 0.000 0.873 155 K HN 0.696 nan 8.250 nan 0.000 0.539 156 D N -0.237 120.267 120.400 0.173 0.000 2.549 156 D HA 0.178 4.818 4.640 0.000 0.000 0.251 156 D C -0.634 175.869 176.300 0.338 0.000 1.153 156 D CA -0.666 53.437 54.000 0.172 0.000 0.861 156 D CB 0.649 41.497 40.800 0.080 0.000 1.207 156 D HN -0.222 nan 8.370 nan 0.000 0.543 157 F N 2.249 122.182 119.950 -0.028 0.000 2.668 157 F HA 0.167 4.694 4.527 0.000 0.000 0.297 157 F C 2.079 177.865 175.800 -0.024 0.000 1.124 157 F CA -0.165 57.819 58.000 -0.027 0.000 1.353 157 F CB -0.088 38.894 39.000 -0.029 0.000 0.992 157 F HN 0.336 nan 8.300 nan 0.000 0.524 158 T N -0.771 113.853 114.554 0.116 0.000 2.788 158 T HA -0.242 4.108 4.350 0.000 0.000 0.268 158 T C 1.700 176.414 174.700 0.025 0.000 1.044 158 T CA 1.467 63.602 62.100 0.059 0.000 1.139 158 T CB -0.180 68.707 68.868 0.033 0.000 0.867 158 T HN 0.357 nan 8.240 nan 0.000 0.454 159 N N 0.891 119.583 118.700 -0.014 0.000 2.328 159 N HA 0.181 4.921 4.740 0.000 0.000 0.247 159 N C -0.898 174.582 175.510 -0.049 0.000 1.165 159 N CA -0.142 52.889 53.050 -0.032 0.000 0.873 159 N CB 0.531 38.974 38.487 -0.073 0.000 1.125 159 N HN 0.084 nan 8.380 nan 0.000 0.513 160 V N 1.524 121.378 119.914 -0.100 0.000 2.483 160 V HA 0.422 4.542 4.120 0.000 0.000 0.295 160 V C -0.019 175.982 176.094 -0.155 0.000 1.035 160 V CA -0.611 61.564 62.300 -0.208 0.000 0.896 160 V CB 1.808 33.291 31.823 -0.566 0.000 0.986 160 V HN -0.161 nan 8.190 nan 0.000 0.447 161 V N 5.034 124.818 119.914 -0.216 0.000 2.487 161 V HA 0.445 4.565 4.120 0.000 0.000 0.298 161 V C -0.234 175.721 176.094 -0.231 0.000 1.028 161 V CA -0.621 61.487 62.300 -0.319 0.000 0.860 161 V CB 2.086 33.465 31.823 -0.741 0.000 0.991 161 V HN 0.608 nan 8.190 nan 0.000 0.427 162 V N 4.000 123.831 119.914 -0.139 0.000 2.439 162 V HA 0.713 4.833 4.120 0.000 0.000 0.282 162 V C 0.485 176.533 176.094 -0.077 0.000 1.039 162 V CA -0.341 61.919 62.300 -0.068 0.000 0.913 162 V CB 1.600 33.436 31.823 0.022 0.000 0.983 162 V HN 0.983 nan 8.190 nan 0.000 0.460 163 A N 4.891 127.676 122.820 -0.058 0.000 2.267 163 A HA 0.571 4.891 4.320 0.000 0.000 0.315 163 A C -0.944 176.628 177.584 -0.019 0.000 1.297 163 A CA -0.490 51.520 52.037 -0.045 0.000 0.865 163 A CB 0.224 19.188 19.000 -0.060 0.000 1.165 163 A HN 0.826 nan 8.150 nan 0.000 0.513 164 Y N 2.499 122.729 120.300 -0.117 0.000 2.539 164 Y HA 0.402 4.952 4.550 0.000 0.000 0.352 164 Y C -0.167 175.673 175.900 -0.101 0.000 1.004 164 Y CA -0.256 57.785 58.100 -0.099 0.000 1.278 164 Y CB 0.446 38.828 38.460 -0.131 0.000 1.136 164 Y HN 0.656 nan 8.280 nan 0.000 0.528 165 E N 8.949 128.766 120.200 -0.638 0.000 2.186 165 E HA 0.267 4.617 4.350 0.000 0.000 0.255 165 E C -2.717 173.480 176.600 -0.672 0.000 0.881 165 E CA -2.349 53.650 56.400 -0.668 0.000 0.752 165 E CB 1.211 30.652 29.700 -0.430 0.000 1.176 165 E HN 0.487 nan 8.360 nan 0.000 0.421 166 P HA -0.034 nan 4.420 nan 0.000 0.267 166 P C 0.184 177.373 177.300 -0.185 0.000 1.205 166 P CA -0.050 62.848 63.100 -0.337 0.000 0.765 166 P CB 0.588 32.225 31.700 -0.105 0.000 0.828 170 I N 1.561 122.127 120.570 -0.007 0.000 2.436 170 I HA 0.387 4.557 4.170 0.000 0.000 0.289 170 I C 1.618 177.756 176.117 0.035 0.000 1.083 170 I CA 1.224 62.526 61.300 0.003 0.000 1.372 170 I CB 0.637 38.632 38.000 -0.008 0.000 1.408 170 I HN 0.658 nan 8.210 nan 0.000 0.516 171 G N 4.225 113.052 108.800 0.044 0.000 2.180 171 G HA2 -0.373 3.587 3.960 0.000 0.000 0.263 171 G HA3 -0.373 3.587 3.960 0.000 0.000 0.263 171 G C 0.955 175.881 174.900 0.044 0.000 0.989 171 G CA 0.961 46.090 45.100 0.047 0.000 0.692 171 G HN 0.748 nan 8.290 nan 0.000 0.526 172 T N -3.455 111.127 114.554 0.046 0.000 3.035 172 T HA 0.400 4.750 4.350 0.000 0.000 0.259 172 T C 2.482 177.210 174.700 0.047 0.000 1.078 172 T CA 1.783 63.909 62.100 0.044 0.000 1.132 172 T CB 0.152 69.047 68.868 0.045 0.000 0.900 172 T HN 2.154 nan 8.240 nan 0.000 0.480 173 G N 0.985 109.818 108.800 0.056 0.000 2.194 173 G HA2 -0.155 3.805 3.960 0.000 0.000 0.236 173 G HA3 -0.155 3.805 3.960 0.000 0.000 0.236 173 G C -0.166 174.775 174.900 0.070 0.000 0.987 173 G CA -0.007 45.127 45.100 0.057 0.000 0.635 173 G HN 0.607 nan 8.290 nan 0.000 0.520 174 L N 1.697 122.967 121.223 0.077 0.000 2.313 174 L HA 0.796 5.136 4.340 0.000 0.000 0.273 174 L C 0.868 177.816 176.870 0.130 0.000 1.028 174 L CA 0.124 55.017 54.840 0.088 0.000 0.871 174 L CB 1.264 43.365 42.059 0.069 0.000 1.242 174 L HN 0.402 nan 8.230 nan 0.000 0.434 175 A N 2.176 125.098 122.820 0.171 0.000 2.296 175 A HA 0.798 5.118 4.320 0.000 0.000 0.264 175 A C 0.673 178.388 177.584 0.218 0.000 1.097 175 A CA -0.033 52.165 52.037 0.268 0.000 0.811 175 A CB 0.376 19.588 19.000 0.354 0.000 1.072 175 A HN 0.723 nan 8.150 nan 0.000 0.495 176 A N 0.439 123.423 122.820 0.272 0.000 2.520 176 A HA 0.474 4.794 4.320 0.000 0.000 0.235 176 A C 1.021 178.643 177.584 0.065 0.000 1.065 176 A CA 0.530 52.670 52.037 0.172 0.000 0.764 176 A CB -0.671 18.473 19.000 0.241 0.000 1.002 176 A HN 1.755 nan 8.150 nan 0.000 0.502 177 T N 0.353 114.919 114.554 0.019 0.000 2.900 177 T HA 0.295 4.645 4.350 0.000 0.000 0.307 177 T C -1.769 172.823 174.700 -0.180 0.000 1.065 177 T CA -0.850 61.197 62.100 -0.088 0.000 1.105 177 T CB 0.495 69.320 68.868 -0.072 0.000 0.979 177 T HN 0.376 nan 8.240 nan 0.000 0.544 178 P HA -0.117 nan 4.420 nan 0.000 0.216 178 P C 1.318 178.487 177.300 -0.219 0.000 1.153 178 P CA 1.169 63.897 63.100 -0.619 0.000 0.858 178 P CB 0.066 31.314 31.700 -0.753 0.000 0.789 179 E N -0.729 119.373 120.200 -0.163 0.000 2.077 179 E HA -0.157 4.193 4.350 0.000 0.000 0.193 179 E C 1.789 178.371 176.600 -0.029 0.000 0.989 179 E CA 1.207 57.558 56.400 -0.080 0.000 0.800 179 E CB -0.958 28.701 29.700 -0.069 0.000 0.746 179 E HN 0.285 nan 8.360 nan 0.000 0.452 180 D N 0.053 120.448 120.400 -0.008 0.000 2.117 180 D HA -0.081 4.559 4.640 0.000 0.000 0.198 180 D C 1.857 178.211 176.300 0.090 0.000 0.982 180 D CA 1.380 55.407 54.000 0.045 0.000 0.828 180 D CB -0.341 40.501 40.800 0.070 0.000 0.967 180 D HN 0.182 nan 8.370 nan 0.000 0.464 181 A N 1.041 123.924 122.820 0.104 0.000 1.892 181 A HA -0.284 4.036 4.320 0.000 0.000 0.218 181 A C 2.171 179.795 177.584 0.067 0.000 1.188 181 A CA 2.192 54.330 52.037 0.169 0.000 0.631 181 A CB -0.735 18.320 19.000 0.092 0.000 0.822 181 A HN 0.153 nan 8.150 nan 0.000 0.447 182 Q N 0.346 120.141 119.800 -0.008 0.000 2.030 182 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 182 Q C 1.453 177.483 176.000 0.050 0.000 0.986 182 Q CA 2.468 58.265 55.803 -0.009 0.000 0.843 182 Q CB -0.539 28.189 28.738 -0.017 0.000 0.904 182 Q HN 0.643 nan 8.270 nan 0.000 0.420 183 D N -0.432 119.991 120.400 0.039 0.000 2.097 183 D HA -0.125 4.515 4.640 0.000 0.000 0.195 183 D C 2.041 178.360 176.300 0.032 0.000 0.989 183 D CA 1.450 55.469 54.000 0.032 0.000 0.827 183 D CB -0.264 40.548 40.800 0.019 0.000 0.966 183 D HN 0.360 nan 8.370 nan 0.000 0.456 184 I N 0.697 121.284 120.570 0.028 0.000 2.208 184 I HA -0.261 3.909 4.170 0.000 0.000 0.245 184 I C 2.387 178.475 176.117 -0.048 0.000 1.097 184 I CA 1.168 62.426 61.300 -0.070 0.000 1.363 184 I CB -0.328 37.543 38.000 -0.215 0.000 1.051 184 I HN 0.151 nan 8.210 nan 0.000 0.413 185 H N 0.199 119.213 119.070 -0.094 0.000 2.352 185 H HA -0.150 4.406 4.556 0.000 0.000 0.299 185 H C 2.344 177.661 175.328 -0.019 0.000 1.097 185 H CA 1.255 57.278 56.048 -0.043 0.000 1.311 185 H CB 0.029 29.813 29.762 0.035 0.000 1.377 185 H HN 0.414 nan 8.280 nan 0.000 0.504 186 A N 0.474 123.366 122.820 0.120 0.000 1.969 186 A HA -0.134 4.186 4.320 0.000 0.000 0.218 186 A C 2.593 180.201 177.584 0.039 0.000 1.169 186 A CA 1.503 53.580 52.037 0.066 0.000 0.635 186 A CB -0.377 18.653 19.000 0.050 0.000 0.810 186 A HN 0.250 nan 8.150 nan 0.000 0.445 187 S N -0.234 115.476 115.700 0.017 0.000 2.383 187 S HA -0.065 4.405 4.470 0.000 0.000 0.227 187 S C 1.784 176.401 174.600 0.027 0.000 1.026 187 S CA 1.285 59.490 58.200 0.009 0.000 0.981 187 S CB -0.429 62.755 63.200 -0.027 0.000 0.818 187 S HN 0.552 nan 8.310 nan 0.000 0.472 188 I N 1.093 121.653 120.570 -0.017 0.000 2.179 188 I HA -0.195 3.975 4.170 0.000 0.000 0.242 188 I C 2.739 178.913 176.117 0.094 0.000 1.088 188 I CA 1.194 62.505 61.300 0.018 0.000 1.357 188 I CB -0.251 37.694 38.000 -0.091 0.000 1.051 188 I HN 0.188 nan 8.210 nan 0.000 0.409 189 R N 1.095 121.623 120.500 0.046 0.000 2.096 189 R HA -0.219 4.121 4.340 0.000 0.000 0.235 189 R C 2.340 178.656 176.300 0.027 0.000 1.127 189 R CA 1.602 57.723 56.100 0.035 0.000 0.968 189 R CB -0.083 30.239 30.300 0.036 0.000 0.861 189 R HN 0.239 nan 8.270 nan 0.000 0.440 190 K N -0.345 120.082 120.400 0.045 0.000 2.025 190 K HA -0.180 4.140 4.320 0.000 0.000 0.207 190 K C 1.930 178.557 176.600 0.045 0.000 1.049 190 K CA 1.508 57.816 56.287 0.034 0.000 0.933 190 K CB -0.308 32.217 32.500 0.043 0.000 0.714 190 K HN 0.116 nan 8.250 nan 0.000 0.438 191 F N 1.768 121.690 119.950 -0.047 0.000 2.069 191 F HA -0.198 4.329 4.527 0.000 0.000 0.298 191 F C 1.668 177.425 175.800 -0.070 0.000 1.113 191 F CA 1.517 59.486 58.000 -0.053 0.000 1.214 191 F CB -0.353 38.616 39.000 -0.051 0.000 0.978 191 F HN -0.021 nan 8.300 nan 0.000 0.474 192 L N 0.075 121.191 121.223 -0.178 0.000 2.191 192 L HA -0.189 4.151 4.340 0.000 0.000 0.212 192 L C 2.719 179.411 176.870 -0.298 0.000 1.103 192 L CA 0.997 55.636 54.840 -0.336 0.000 0.769 192 L CB -1.017 40.960 42.059 -0.137 0.000 0.908 192 L HN 0.351 nan 8.230 nan 0.000 0.438 193 A N -0.225 122.485 122.820 -0.183 0.000 2.015 193 A HA -0.171 4.149 4.320 0.000 0.000 0.219 193 A C 2.474 179.950 177.584 -0.179 0.000 1.163 193 A CA 1.542 53.489 52.037 -0.149 0.000 0.646 193 A CB -0.476 18.474 19.000 -0.083 0.000 0.806 193 A HN 0.516 nan 8.150 nan 0.000 0.448 194 S N -0.583 114.983 115.700 -0.224 0.000 2.447 194 S HA -0.080 4.390 4.470 0.000 0.000 0.233 194 S C 1.696 176.140 174.600 -0.260 0.000 1.006 194 S CA 1.188 59.260 58.200 -0.213 0.000 0.957 194 S CB -0.056 63.024 63.200 -0.200 0.000 0.773 194 S HN 0.489 nan 8.310 nan 0.000 0.507 195 K N 0.932 121.115 120.400 -0.362 0.000 2.190 195 K HA 0.373 4.693 4.320 0.000 0.000 0.202 195 K C 1.767 178.209 176.600 -0.263 0.000 1.045 195 K CA 0.540 56.624 56.287 -0.338 0.000 0.976 195 K CB -0.454 31.765 32.500 -0.468 0.000 0.849 195 K HN 0.387 nan 8.250 nan 0.000 0.468 196 L N -0.017 121.038 121.223 -0.280 0.000 2.590 196 L HA 0.241 4.581 4.340 0.000 0.000 0.227 196 L C 0.517 177.295 176.870 -0.152 0.000 1.099 196 L CA 0.118 54.818 54.840 -0.232 0.000 0.872 196 L CB 0.383 42.259 42.059 -0.304 0.000 1.088 196 L HN 0.288 nan 8.230 nan 0.000 0.479 197 G N -0.210 108.504 108.800 -0.143 0.000 2.697 197 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 197 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 197 G C -0.232 174.619 174.900 -0.082 0.000 1.179 197 G CA -0.411 44.630 45.100 -0.097 0.000 0.765 197 G HN -0.002 nan 8.290 nan 0.000 0.649 198 D N 0.596 120.959 120.400 -0.061 0.000 2.133 198 D HA -0.133 4.508 4.640 0.000 0.000 0.195 198 D C 2.273 178.553 176.300 -0.034 0.000 0.997 198 D CA 1.738 55.711 54.000 -0.045 0.000 0.840 198 D CB 0.099 40.880 40.800 -0.032 0.000 0.947 198 D HN 0.451 nan 8.370 nan 0.000 0.452 199 K N 1.211 121.593 120.400 -0.031 0.000 2.026 199 K HA -0.032 4.288 4.320 0.000 0.000 0.208 199 K C 1.897 178.487 176.600 -0.017 0.000 1.048 199 K CA 1.578 57.854 56.287 -0.019 0.000 0.929 199 K CB -0.684 31.807 32.500 -0.016 0.000 0.713 199 K HN 0.025 nan 8.250 nan 0.000 0.439 200 A N 0.548 123.350 122.820 -0.029 0.000 1.902 200 A HA -0.055 4.265 4.320 0.000 0.000 0.217 200 A C 2.373 179.944 177.584 -0.020 0.000 1.181 200 A CA 2.149 54.173 52.037 -0.021 0.000 0.623 200 A CB -1.131 17.844 19.000 -0.041 0.000 0.818 200 A HN 0.416 nan 8.150 nan 0.000 0.443 201 A N 0.437 123.230 122.820 -0.045 0.000 1.917 201 A HA -0.194 4.126 4.320 0.000 0.000 0.219 201 A C 2.541 180.122 177.584 -0.005 0.000 1.182 201 A CA 2.730 54.744 52.037 -0.038 0.000 0.633 201 A CB -1.100 17.867 19.000 -0.054 0.000 0.819 201 A HN 1.140 nan 8.150 nan 0.000 0.448 202 S N -0.730 114.969 115.700 -0.003 0.000 2.423 202 S HA -0.105 4.365 4.470 0.000 0.000 0.231 202 S C 1.461 176.074 174.600 0.022 0.000 1.014 202 S CA 1.482 59.689 58.200 0.011 0.000 0.965 202 S CB -0.242 62.962 63.200 0.007 0.000 0.785 202 S HN 0.649 nan 8.310 nan 0.000 0.495 203 E N -0.029 120.184 120.200 0.022 0.000 2.472 203 E HA 0.302 4.652 4.350 0.000 0.000 0.196 203 E C -0.192 176.432 176.600 0.040 0.000 1.033 203 E CA -0.314 56.106 56.400 0.032 0.000 0.886 203 E CB 0.318 30.036 29.700 0.030 0.000 0.944 203 E HN 0.444 nan 8.360 nan 0.000 0.492 204 L N 1.885 123.132 121.223 0.040 0.000 2.313 204 L HA 0.232 4.572 4.340 0.000 0.000 0.282 204 L C -0.481 176.408 176.870 0.032 0.000 1.092 204 L CA -0.338 54.532 54.840 0.049 0.000 0.831 204 L CB 0.482 42.585 42.059 0.074 0.000 1.159 204 L HN -0.240 nan 8.230 nan 0.000 0.442 205 R N 5.629 126.127 120.500 -0.004 0.000 2.401 205 R HA 0.427 4.767 4.340 0.000 0.000 0.299 205 R C -0.745 175.530 176.300 -0.041 0.000 1.064 205 R CA 0.358 56.441 56.100 -0.028 0.000 1.000 205 R CB 0.110 30.344 30.300 -0.110 0.000 0.973 205 R HN 0.644 nan 8.270 nan 0.000 0.438 206 I N 5.188 125.767 120.570 0.016 0.000 2.382 206 I HA 0.248 4.418 4.170 0.000 0.000 0.285 206 I C -0.315 175.866 176.117 0.106 0.000 1.007 206 I CA -0.535 60.770 61.300 0.008 0.000 1.142 206 I CB 0.852 38.832 38.000 -0.033 0.000 1.289 206 I HN 0.264 nan 8.210 nan 0.000 0.453 207 L N 5.484 126.736 121.223 0.048 0.000 2.375 207 L HA 0.374 4.714 4.340 0.000 0.000 0.271 207 L C -0.497 176.531 176.870 0.262 0.000 1.107 207 L CA -0.767 54.124 54.840 0.085 0.000 0.806 207 L CB 0.774 42.835 42.059 0.003 0.000 1.146 207 L HN 0.464 nan 8.230 nan 0.000 0.447 208 Y N 0.840 121.212 120.300 0.120 0.000 2.323 208 Y HA 0.644 5.194 4.550 0.000 0.000 0.331 208 Y C 0.153 176.144 175.900 0.151 0.000 1.092 208 Y CA -0.532 57.691 58.100 0.206 0.000 1.150 208 Y CB 1.643 40.129 38.460 0.045 0.000 1.200 208 Y HN 0.526 nan 8.280 nan 0.000 0.472 209 G N 1.588 109.813 108.800 -0.958 0.000 2.612 209 G HA2 0.555 4.515 3.960 0.000 0.000 0.298 209 G HA3 0.555 4.515 3.960 0.000 0.000 0.298 209 G C -0.754 173.549 174.900 -0.995 0.000 1.336 209 G CA -0.703 43.970 45.100 -0.712 0.000 0.953 209 G HN 1.421 nan 8.290 nan 0.000 0.482 210 G N -0.438 108.098 108.800 -0.442 0.000 2.594 210 G HA2 0.404 4.364 3.960 0.000 0.000 0.422 210 G HA3 0.404 4.364 3.960 0.000 0.000 0.422 210 G C 0.358 175.308 174.900 0.083 0.000 1.190 210 G CA 0.238 45.235 45.100 -0.171 0.000 1.234 210 G HN 1.860 nan 8.290 nan 0.000 0.584 211 S N -2.213 113.531 115.700 0.073 0.000 3.561 211 S HA -0.137 4.333 4.470 0.000 0.000 0.318 211 S C 1.312 175.997 174.600 0.142 0.000 1.181 211 S CA 1.410 59.677 58.200 0.111 0.000 0.916 211 S CB -1.441 61.838 63.200 0.131 0.000 0.966 211 S HN 2.447 nan 8.310 nan 0.000 0.550 212 A N 1.596 124.487 122.820 0.118 0.000 2.488 212 A HA 0.528 4.848 4.320 0.000 0.000 0.249 212 A C 0.501 178.053 177.584 -0.053 0.000 1.083 212 A CA 0.518 52.554 52.037 -0.002 0.000 0.768 212 A CB 0.120 19.042 19.000 -0.131 0.000 1.017 212 A HN 0.771 nan 8.150 nan 0.000 0.496 213 N N 0.712 119.369 118.700 -0.072 0.000 3.157 213 N HA 0.500 5.240 4.740 0.000 0.000 0.291 213 N C 0.809 176.292 175.510 -0.045 0.000 1.515 213 N CA -0.134 52.900 53.050 -0.028 0.000 0.807 213 N CB 0.371 38.868 38.487 0.018 0.000 1.672 213 N HN 0.310 nan 8.380 nan 0.000 0.592 214 G N -0.734 108.062 108.800 -0.006 0.000 2.443 214 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 214 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 214 G C 1.119 176.024 174.900 0.007 0.000 1.131 214 G CA 1.194 46.293 45.100 -0.001 0.000 0.775 214 G HN 0.576 nan 8.290 nan 0.000 0.547 215 S N 1.480 117.190 115.700 0.016 0.000 2.362 215 S HA -0.110 4.360 4.470 0.000 0.000 0.221 215 S C 2.216 176.842 174.600 0.043 0.000 1.032 215 S CA 1.581 59.797 58.200 0.027 0.000 0.973 215 S CB -0.214 63.002 63.200 0.028 0.000 0.849 215 S HN 0.605 nan 8.310 nan 0.000 0.465 216 N N 1.291 120.029 118.700 0.062 0.000 2.299 216 N HA 0.300 5.040 4.740 0.000 0.000 0.187 216 N C 1.386 177.031 175.510 0.225 0.000 1.099 216 N CA 0.886 54.014 53.050 0.131 0.000 0.867 216 N CB -0.585 38.010 38.487 0.181 0.000 0.974 216 N HN 0.309 nan 8.380 nan 0.000 0.477 217 A N 0.726 123.587 122.820 0.069 0.000 1.908 217 A HA -0.101 4.219 4.320 0.000 0.000 0.218 217 A C 2.174 179.937 177.584 0.298 0.000 1.181 217 A CA 1.716 53.754 52.037 0.001 0.000 0.627 217 A CB -1.063 17.782 19.000 -0.257 0.000 0.818 217 A HN 0.202 nan 8.150 nan 0.000 0.445 218 V N 0.942 120.962 119.914 0.178 0.000 2.759 218 V HA -0.159 3.962 4.120 0.000 0.000 0.256 218 V C 2.633 178.817 176.094 0.150 0.000 1.080 218 V CA 2.676 65.069 62.300 0.154 0.000 1.101 218 V CB -0.913 30.955 31.823 0.075 0.000 0.698 218 V HN 0.848 nan 8.190 nan 0.000 0.477 219 T N -3.162 111.471 114.554 0.132 0.000 3.098 219 T HA -0.060 4.290 4.350 0.000 0.000 0.266 219 T C 1.122 175.741 174.700 -0.135 0.000 1.145 219 T CA 1.064 63.139 62.100 -0.042 0.000 1.092 219 T CB -0.617 68.144 68.868 -0.180 0.000 0.908 219 T HN 0.516 nan 8.240 nan 0.000 0.526 220 F N 1.332 121.349 119.950 0.111 0.000 2.641 220 F HA 0.386 4.913 4.527 0.000 0.000 0.302 220 F C 2.045 177.893 175.800 0.080 0.000 1.098 220 F CA -0.765 57.301 58.000 0.110 0.000 1.318 220 F CB 0.185 39.335 39.000 0.251 0.000 1.035 220 F HN 0.197 nan 8.300 nan 0.000 0.551 221 K N -0.209 120.308 120.400 0.195 0.000 2.288 221 K HA -0.090 4.230 4.320 0.000 0.000 0.201 221 K C 0.172 176.792 176.600 0.033 0.000 1.048 221 K CA 1.534 57.878 56.287 0.094 0.000 0.956 221 K CB -0.062 32.464 32.500 0.044 0.000 0.746 221 K HN 0.066 nan 8.250 nan 0.000 0.461 222 D N 1.058 121.473 120.400 0.024 0.000 2.388 222 D HA 0.081 4.721 4.640 0.000 0.000 0.221 222 D C -0.591 175.712 176.300 0.004 0.000 1.133 222 D CA 0.190 54.191 54.000 0.001 0.000 0.831 222 D CB 0.481 41.274 40.800 -0.012 0.000 0.962 222 D HN 0.046 nan 8.370 nan 0.000 0.502 223 K N 0.835 121.250 120.400 0.025 0.000 2.299 223 K HA 0.431 4.751 4.320 0.000 0.000 0.268 223 K C 0.732 177.344 176.600 0.020 0.000 1.075 223 K CA -0.386 55.911 56.287 0.018 0.000 0.936 223 K CB 1.542 34.060 32.500 0.030 0.000 1.228 223 K HN -0.138 nan 8.250 nan 0.000 0.454 224 A N 2.512 125.342 122.820 0.018 0.000 2.067 224 A HA -0.114 4.206 4.320 0.000 0.000 0.219 224 A C 1.069 178.681 177.584 0.046 0.000 1.158 224 A CA 1.289 53.342 52.037 0.027 0.000 0.661 224 A CB 0.040 19.053 19.000 0.022 0.000 0.801 224 A HN 0.607 nan 8.150 nan 0.000 0.452 225 D N -0.673 119.759 120.400 0.053 0.000 2.349 225 D HA 0.158 4.798 4.640 0.000 0.000 0.214 225 D C -0.435 175.961 176.300 0.159 0.000 1.063 225 D CA 0.279 54.342 54.000 0.106 0.000 0.847 225 D CB 0.645 41.521 40.800 0.127 0.000 0.933 225 D HN 0.141 nan 8.370 nan 0.000 0.513 226 V N 2.392 122.326 119.914 0.034 0.000 2.333 226 V HA 0.092 4.212 4.120 0.000 0.000 0.274 226 V C 0.440 176.552 176.094 0.030 0.000 1.028 226 V CA -0.320 61.957 62.300 -0.039 0.000 0.851 226 V CB 1.721 33.422 31.823 -0.204 0.000 1.000 226 V HN -0.053 nan 8.190 nan 0.000 0.456 227 D N 3.775 124.221 120.400 0.077 0.000 2.363 227 D HA 0.392 5.032 4.640 0.000 0.000 0.214 227 D C 0.864 177.224 176.300 0.100 0.000 1.093 227 D CA 0.863 54.936 54.000 0.121 0.000 0.837 227 D CB 1.570 42.434 40.800 0.107 0.000 0.948 227 D HN 0.750 nan 8.370 nan 0.000 0.507 228 G N -0.052 108.645 108.800 -0.172 0.000 2.350 228 G HA2 0.284 4.244 3.960 0.000 0.000 0.276 228 G HA3 0.284 4.244 3.960 0.000 0.000 0.276 228 G C -1.878 172.584 174.900 -0.731 0.000 1.313 228 G CA -1.026 43.771 45.100 -0.506 0.000 0.903 228 G HN 0.012 nan 8.290 nan 0.000 0.490 229 F N -0.957 118.974 119.950 -0.032 0.000 2.613 229 F HA 0.728 5.255 4.527 0.000 0.000 0.310 229 F C -0.431 175.393 175.800 0.040 0.000 1.085 229 F CA -0.838 57.171 58.000 0.016 0.000 0.945 229 F CB 2.300 41.303 39.000 0.004 0.000 1.298 229 F HN 0.436 nan 8.300 nan 0.000 0.455 230 L N 3.269 124.611 121.223 0.199 0.000 2.276 230 L HA 0.674 5.014 4.340 0.000 0.000 0.286 230 L C -1.023 175.919 176.870 0.121 0.000 1.024 230 L CA -0.545 54.378 54.840 0.138 0.000 0.826 230 L CB 0.998 43.095 42.059 0.063 0.000 1.211 230 L HN 0.388 nan 8.230 nan 0.000 0.422 231 V N 5.783 125.792 119.914 0.158 0.000 2.394 231 V HA 0.621 4.741 4.120 0.000 0.000 0.282 231 V C 0.806 176.941 176.094 0.067 0.000 1.031 231 V CA 0.145 62.522 62.300 0.129 0.000 0.881 231 V CB 0.803 32.777 31.823 0.250 0.000 0.982 231 V HN 0.876 nan 8.190 nan 0.000 0.451 232 G N 3.306 112.134 108.800 0.047 0.000 2.548 232 G HA2 0.246 4.206 3.960 0.000 0.000 0.221 232 G HA3 0.246 4.206 3.960 0.000 0.000 0.221 232 G C 1.413 176.316 174.900 0.005 0.000 1.796 232 G CA 0.621 45.742 45.100 0.036 0.000 0.889 232 G HN 0.855 nan 8.290 nan 0.000 0.599 233 G N 0.949 109.752 108.800 0.006 0.000 2.442 233 G HA2 0.044 4.004 3.960 0.000 0.000 0.219 233 G HA3 0.044 4.004 3.960 0.000 0.000 0.219 233 G C 1.929 176.805 174.900 -0.041 0.000 1.141 233 G CA 1.726 46.815 45.100 -0.019 0.000 0.763 233 G HN 0.790 nan 8.290 nan 0.000 0.554 234 A N 1.063 123.878 122.820 -0.009 0.000 2.172 234 A HA 0.097 4.417 4.320 0.000 0.000 0.216 234 A C 2.585 180.154 177.584 -0.026 0.000 1.154 234 A CA 1.973 54.016 52.037 0.010 0.000 0.701 234 A CB -0.484 18.549 19.000 0.055 0.000 0.789 234 A HN 0.718 nan 8.150 nan 0.000 0.465 235 S N -0.251 115.354 115.700 -0.159 0.000 2.481 235 S HA 0.019 4.489 4.470 0.000 0.000 0.231 235 S C 1.439 175.731 174.600 -0.513 0.000 0.996 235 S CA 0.940 58.796 58.200 -0.573 0.000 0.942 235 S CB -0.547 62.299 63.200 -0.591 0.000 0.768 235 S HN 0.490 nan 8.310 nan 0.000 0.520 236 L N 0.103 121.113 121.223 -0.355 0.000 2.599 236 L HA 0.281 4.621 4.340 0.000 0.000 0.230 236 L C 0.612 177.341 176.870 -0.234 0.000 1.141 236 L CA 0.332 54.932 54.840 -0.400 0.000 0.877 236 L CB -0.240 41.630 42.059 -0.314 0.000 1.009 236 L HN 0.205 nan 8.230 nan 0.000 0.447 237 K N -0.632 119.692 120.400 -0.127 0.000 2.340 237 K HA 0.350 4.670 4.320 0.000 0.000 0.244 237 K C -1.861 174.753 176.600 0.023 0.000 0.973 237 K CA -1.908 54.351 56.287 -0.046 0.000 0.828 237 K CB 1.506 33.993 32.500 -0.020 0.000 1.226 237 K HN -0.412 nan 8.250 nan 0.000 0.437 238 P HA -0.259 nan 4.420 nan 0.000 0.217 238 P C 0.825 178.169 177.300 0.073 0.000 1.148 238 P CA 1.345 64.472 63.100 0.046 0.000 0.828 238 P CB 0.114 31.826 31.700 0.021 0.000 0.783 239 E N -1.289 118.951 120.200 0.067 0.000 2.463 239 E HA -0.201 4.149 4.350 0.000 0.000 0.201 239 E C 1.613 178.283 176.600 0.116 0.000 1.045 239 E CA 0.333 56.773 56.400 0.067 0.000 0.872 239 E CB -1.063 28.665 29.700 0.046 0.000 0.797 239 E HN 0.153 nan 8.360 nan 0.000 0.538 240 F N 1.963 121.904 119.950 -0.014 0.000 2.154 240 F HA -0.195 4.332 4.527 0.000 0.000 0.301 240 F C 1.950 177.756 175.800 0.009 0.000 1.087 240 F CA 1.086 59.084 58.000 -0.005 0.000 1.274 240 F CB -0.232 38.770 39.000 0.003 0.000 1.009 240 F HN -0.105 nan 8.300 nan 0.000 0.485 241 V N 0.204 120.116 119.914 -0.003 0.000 2.358 241 V HA -0.273 3.848 4.120 0.000 0.000 0.246 241 V C 2.074 178.129 176.094 -0.065 0.000 1.047 241 V CA 2.101 64.352 62.300 -0.080 0.000 1.035 241 V CB -0.694 31.124 31.823 -0.009 0.000 0.658 241 V HN 0.224 nan 8.190 nan 0.000 0.452 242 D N 0.054 120.442 120.400 -0.019 0.000 2.178 242 D HA -0.122 4.518 4.640 0.000 0.000 0.201 242 D C 2.025 178.321 176.300 -0.006 0.000 0.980 242 D CA 1.269 55.266 54.000 -0.005 0.000 0.842 242 D CB -0.105 40.700 40.800 0.008 0.000 0.948 242 D HN 0.416 nan 8.370 nan 0.000 0.472 243 I N 0.534 121.079 120.570 -0.042 0.000 2.286 243 I HA -0.177 3.993 4.170 0.000 0.000 0.245 243 I C 2.332 178.491 176.117 0.071 0.000 1.104 243 I CA 0.596 61.876 61.300 -0.034 0.000 1.397 243 I CB -0.077 37.859 38.000 -0.108 0.000 1.072 243 I HN -0.085 nan 8.210 nan 0.000 0.417 244 I N 0.782 121.302 120.570 -0.084 0.000 2.361 244 I HA -0.286 3.884 4.170 0.000 0.000 0.251 244 I C 1.225 177.439 176.117 0.162 0.000 1.133 244 I CA 1.689 62.984 61.300 -0.008 0.000 1.413 244 I CB -0.471 37.386 38.000 -0.239 0.000 1.073 244 I HN 0.287 nan 8.210 nan 0.000 0.424 245 N N -0.298 118.446 118.700 0.073 0.000 2.268 245 N HA -0.021 4.719 4.740 0.000 0.000 0.204 245 N C 1.516 177.056 175.510 0.049 0.000 1.124 245 N CA 0.257 53.339 53.050 0.054 0.000 0.838 245 N CB 0.304 38.801 38.487 0.016 0.000 0.994 245 N HN 0.245 nan 8.380 nan 0.000 0.489 246 S N 0.139 115.901 115.700 0.104 0.000 2.522 246 S HA 0.032 4.502 4.470 0.000 0.000 0.227 246 S C 1.326 175.917 174.600 -0.015 0.000 0.986 246 S CA 0.285 58.531 58.200 0.076 0.000 0.929 246 S CB 0.120 63.423 63.200 0.171 0.000 0.769 246 S HN 0.273 nan 8.310 nan 0.000 0.529 247 R N 0.838 121.247 120.500 -0.151 0.000 2.613 247 R HA 0.346 4.686 4.340 0.000 0.000 0.361 247 R C -0.660 175.549 176.300 -0.151 0.000 1.072 247 R CA -0.395 55.567 56.100 -0.230 0.000 1.089 247 R CB -0.014 29.971 30.300 -0.525 0.000 1.343 247 R HN 0.280 nan 8.270 nan 0.000 0.571 248 N N 0.000 118.652 118.700 -0.080 0.000 1.763 248 N HA 0.000 4.740 4.740 0.000 0.000 0.220 248 N CA 0.000 53.023 53.050 -0.046 0.000 0.885 248 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 248 N HN 0.000 nan 8.380 nan 0.000 0.667