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 2fjy_1_A DATA FIRST_RESID 7 DATA SEQUENCE NLSLNFGKAL DEcKKEMTLT DAINEDFYNF WKEGYEIKNR ETGcAIMcLS DATA SEQUENCE TKLNMLDPEG NLHHGNAMEF AKKHGADETM AQQLIDIVHG cEKSTPANDD DATA SEQUENCE KcIWTLGVAT cFKAEIHKLN WAPSMDVAVG EILAEV 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.558 175.510 0.079 0.000 1.280 7 N CA 0.000 53.082 53.050 0.053 0.000 0.885 7 N CB 0.000 38.509 38.487 0.036 0.000 1.341 8 L N 2.308 123.604 121.223 0.122 0.000 3.573 8 L HA -0.185 4.158 4.340 0.006 0.000 0.578 8 L C 0.574 177.534 176.870 0.149 0.000 1.299 8 L CA 0.952 55.904 54.840 0.186 0.000 0.914 8 L CB -1.555 40.627 42.059 0.205 0.000 1.563 8 L HN 0.786 nan 8.230 nan 0.000 0.860 9 S N 0.852 116.639 115.700 0.144 0.000 2.447 9 S HA 0.077 4.550 4.470 0.006 0.000 0.233 9 S C 1.087 175.757 174.600 0.116 0.000 1.006 9 S CA 0.370 58.650 58.200 0.133 0.000 0.957 9 S CB 0.120 63.420 63.200 0.167 0.000 0.773 9 S HN 0.450 nan 8.310 nan 0.000 0.507 10 L N 2.385 123.657 121.223 0.082 0.000 2.418 10 L HA 0.370 4.713 4.340 0.006 0.000 0.265 10 L C -0.186 176.535 176.870 -0.249 0.000 1.143 10 L CA -0.636 54.116 54.840 -0.148 0.000 0.809 10 L CB 0.535 42.372 42.059 -0.371 0.000 1.124 10 L HN 0.159 nan 8.230 nan 0.000 0.456 11 N N 2.110 120.614 118.700 -0.326 0.000 2.446 11 N HA 0.263 5.006 4.740 0.006 0.000 0.265 11 N C -0.273 175.083 175.510 -0.256 0.000 0.975 11 N CA -0.261 52.695 53.050 -0.157 0.000 0.928 11 N CB 1.447 39.909 38.487 -0.041 0.000 1.160 11 N HN 0.425 nan 8.380 nan 0.000 0.495 12 F N -0.282 119.753 119.950 0.141 0.000 2.704 12 F HA 0.266 4.798 4.527 0.008 0.000 0.304 12 F C 2.198 178.030 175.800 0.054 0.000 1.094 12 F CA -0.502 57.530 58.000 0.053 0.000 1.275 12 F CB 0.109 39.102 39.000 -0.013 0.000 1.073 12 F HN 0.513 nan 8.300 nan 0.000 0.586 13 G N 1.033 109.996 108.800 0.272 0.000 2.553 13 G HA2 -0.349 3.615 3.960 0.006 0.000 0.218 13 G HA3 -0.349 3.615 3.960 0.006 0.000 0.218 13 G C 1.754 176.723 174.900 0.115 0.000 1.195 13 G CA 1.331 46.551 45.100 0.201 0.000 0.779 13 G HN 0.302 nan 8.290 nan 0.000 0.577 14 K N 0.383 120.828 120.400 0.074 0.000 2.025 14 K HA 0.124 4.447 4.320 0.006 0.000 0.207 14 K C 2.924 179.540 176.600 0.027 0.000 1.049 14 K CA 1.119 57.431 56.287 0.043 0.000 0.933 14 K CB -0.346 32.170 32.500 0.026 0.000 0.714 14 K HN 0.210 nan 8.250 nan 0.000 0.438 15 A N 1.652 124.485 122.820 0.021 0.000 1.892 15 A HA -0.211 4.113 4.320 0.006 0.000 0.218 15 A C 2.144 179.715 177.584 -0.023 0.000 1.188 15 A CA 1.606 53.641 52.037 -0.003 0.000 0.631 15 A CB -0.849 18.147 19.000 -0.006 0.000 0.822 15 A HN 0.358 nan 8.150 nan 0.000 0.447 16 L N -1.000 120.211 121.223 -0.021 0.000 2.042 16 L HA -0.247 4.096 4.340 0.006 0.000 0.210 16 L C 2.331 179.188 176.870 -0.021 0.000 1.076 16 L CA 1.908 56.710 54.840 -0.062 0.000 0.749 16 L CB -0.683 41.346 42.059 -0.050 0.000 0.893 16 L HN 0.377 nan 8.230 nan 0.000 0.432 17 D N -0.155 120.253 120.400 0.014 0.000 2.104 17 D HA -0.206 4.437 4.640 0.006 0.000 0.194 17 D C 2.137 178.439 176.300 0.004 0.000 0.994 17 D CA 1.287 55.297 54.000 0.017 0.000 0.830 17 D CB 0.070 40.888 40.800 0.030 0.000 0.959 17 D HN 0.342 nan 8.370 nan 0.000 0.452 18 E N -0.588 119.611 120.200 -0.002 0.000 2.106 18 E HA -0.139 4.214 4.350 0.006 0.000 0.192 18 E C 2.273 178.863 176.600 -0.015 0.000 0.984 18 E CA 0.699 57.094 56.400 -0.007 0.000 0.806 18 E CB -0.096 29.599 29.700 -0.008 0.000 0.750 18 E HN 0.331 nan 8.360 nan 0.000 0.458 19 c N 1.147 119.730 118.600 -0.028 0.000 2.429 19 c HA -0.114 4.459 4.570 0.006 0.000 0.277 19 c C 2.417 176.491 174.090 -0.026 0.000 1.262 19 c CA 0.737 57.043 56.329 -0.037 0.000 1.733 19 c CB -0.616 41.853 42.510 -0.068 0.000 2.010 19 c HN 0.386 nan 8.230 nan 0.000 0.483 20 K N 0.864 121.253 120.400 -0.020 0.000 2.113 20 K HA -0.197 4.126 4.320 0.006 0.000 0.208 20 K C 1.983 178.581 176.600 -0.004 0.000 1.047 20 K CA 1.580 57.862 56.287 -0.008 0.000 0.928 20 K CB -0.102 32.400 32.500 0.003 0.000 0.716 20 K HN 0.570 nan 8.250 nan 0.000 0.446 21 K N 0.429 120.827 120.400 -0.003 0.000 2.098 21 K HA -0.056 4.267 4.320 0.006 0.000 0.203 21 K C 1.989 178.586 176.600 -0.005 0.000 1.051 21 K CA 1.047 57.333 56.287 -0.002 0.000 0.957 21 K CB 0.100 32.600 32.500 0.000 0.000 0.738 21 K HN 0.168 nan 8.250 nan 0.000 0.447 22 E N 0.700 120.895 120.200 -0.008 0.000 2.072 22 E HA -0.024 4.329 4.350 0.006 0.000 0.190 22 E C 1.416 178.010 176.600 -0.009 0.000 0.982 22 E CA 0.922 57.316 56.400 -0.009 0.000 0.803 22 E CB 0.132 29.824 29.700 -0.013 0.000 0.755 22 E HN 0.241 nan 8.360 nan 0.000 0.453 23 M N 1.130 120.724 119.600 -0.011 0.000 2.571 23 M HA 0.068 4.551 4.480 0.006 0.000 0.235 23 M C -0.113 176.184 176.300 -0.006 0.000 1.216 23 M CA 0.201 55.495 55.300 -0.010 0.000 0.979 23 M CB -0.103 32.489 32.600 -0.013 0.000 1.616 23 M HN -0.013 nan 8.290 nan 0.000 0.469 24 T N 0.198 114.749 114.554 -0.004 0.000 3.219 24 T HA -0.179 4.174 4.350 0.006 0.000 0.433 24 T C -0.409 174.292 174.700 0.001 0.000 0.771 24 T CA 0.482 62.582 62.100 -0.001 0.000 2.178 24 T CB -2.215 66.653 68.868 0.000 0.000 1.666 24 T HN 0.453 nan 8.240 nan 0.000 0.607 25 L N 1.848 123.071 121.223 0.000 0.000 2.331 25 L HA 0.660 5.004 4.340 0.006 0.000 0.275 25 L C 1.515 178.390 176.870 0.008 0.000 1.022 25 L CA -0.902 53.939 54.840 0.002 0.000 0.812 25 L CB 1.808 43.864 42.059 -0.004 0.000 1.257 25 L HN 0.697 nan 8.230 nan 0.000 0.435 26 T N -3.228 111.333 114.554 0.013 0.000 2.698 26 T HA 0.054 4.408 4.350 0.006 0.000 0.295 26 T C 0.676 175.391 174.700 0.025 0.000 1.007 26 T CA -0.631 61.480 62.100 0.018 0.000 0.980 26 T CB 0.651 69.531 68.868 0.020 0.000 1.036 26 T HN 0.521 nan 8.240 nan 0.000 0.526 27 D N 0.222 120.641 120.400 0.031 0.000 2.350 27 D HA 0.011 4.655 4.640 0.006 0.000 0.216 27 D C 2.235 178.568 176.300 0.055 0.000 0.968 27 D CA 1.089 55.115 54.000 0.042 0.000 0.894 27 D CB -0.760 40.065 40.800 0.042 0.000 0.909 27 D HN 0.718 nan 8.370 nan 0.000 0.520 28 A N 1.351 124.200 122.820 0.049 0.000 1.986 28 A HA -0.219 4.105 4.320 0.006 0.000 0.220 28 A C 2.112 179.742 177.584 0.077 0.000 1.171 28 A CA 1.430 53.503 52.037 0.059 0.000 0.640 28 A CB -0.723 18.306 19.000 0.048 0.000 0.811 28 A HN 0.388 nan 8.150 nan 0.000 0.451 29 I N -2.101 118.508 120.570 0.064 0.000 2.916 29 I HA -0.087 4.086 4.170 0.006 0.000 0.267 29 I C 1.189 177.372 176.117 0.110 0.000 1.263 29 I CA 1.329 62.672 61.300 0.071 0.000 1.471 29 I CB -0.751 37.261 38.000 0.021 0.000 1.089 29 I HN 0.057 nan 8.210 nan 0.000 0.468 30 N N 1.137 119.915 118.700 0.130 0.000 2.396 30 N HA -0.146 4.597 4.740 0.006 0.000 0.180 30 N C 1.700 177.409 175.510 0.331 0.000 1.028 30 N CA 1.226 54.400 53.050 0.207 0.000 0.893 30 N CB -0.013 38.573 38.487 0.165 0.000 0.967 30 N HN 0.693 nan 8.380 nan 0.000 0.440 31 E N -0.289 120.071 120.200 0.266 0.000 2.364 31 E HA 0.002 4.356 4.350 0.006 0.000 0.203 31 E C 0.338 177.104 176.600 0.278 0.000 0.888 31 E CA -0.029 56.551 56.400 0.302 0.000 0.989 31 E CB 0.397 30.206 29.700 0.181 0.000 0.985 31 E HN 0.042 nan 8.360 nan 0.000 0.499 32 D N 0.526 121.044 120.400 0.198 0.000 2.178 32 D HA -0.150 4.494 4.640 0.006 0.000 0.201 32 D C 1.458 177.848 176.300 0.149 0.000 0.980 32 D CA 0.653 54.749 54.000 0.160 0.000 0.842 32 D CB -0.195 40.677 40.800 0.120 0.000 0.948 32 D HN 0.183 nan 8.370 nan 0.000 0.472 33 F N 0.083 120.016 119.950 -0.029 0.000 2.186 33 F HA -0.171 4.357 4.527 0.003 0.000 0.299 33 F C 1.765 177.526 175.800 -0.066 0.000 1.090 33 F CA 1.220 59.128 58.000 -0.154 0.000 1.307 33 F CB -0.386 38.396 39.000 -0.364 0.000 1.019 33 F HN -0.033 nan 8.300 nan 0.000 0.489 34 Y N 0.274 120.588 120.300 0.023 0.000 2.243 34 Y HA -0.125 4.427 4.550 0.004 0.000 0.293 34 Y C 2.286 178.160 175.900 -0.044 0.000 1.124 34 Y CA 1.332 59.402 58.100 -0.050 0.000 1.159 34 Y CB -0.632 37.856 38.460 0.048 0.000 1.008 34 Y HN 0.018 nan 8.280 nan 0.000 0.527 35 N N -0.221 118.533 118.700 0.089 0.000 2.457 35 N HA -0.139 4.604 4.740 0.006 0.000 0.180 35 N C 1.601 176.980 175.510 -0.219 0.000 1.050 35 N CA 0.604 53.575 53.050 -0.131 0.000 0.906 35 N CB -0.547 37.944 38.487 0.006 0.000 0.968 35 N HN 0.320 nan 8.380 nan 0.000 0.445 36 F N 0.303 120.068 119.950 -0.310 0.000 2.154 36 F HA -0.185 4.343 4.527 0.002 0.000 0.301 36 F C 1.228 176.656 175.800 -0.620 0.000 1.087 36 F CA 1.436 59.130 58.000 -0.509 0.000 1.274 36 F CB -0.217 38.334 39.000 -0.749 0.000 1.009 36 F HN 0.002 nan 8.300 nan 0.000 0.485 37 W N 1.250 122.422 121.300 -0.213 0.000 3.256 37 W HA 0.187 4.853 4.660 0.010 0.000 0.269 37 W C 0.703 177.074 176.519 -0.246 0.000 1.310 37 W CA -0.365 56.852 57.345 -0.213 0.000 1.673 37 W CB -0.291 29.089 29.460 -0.133 0.000 1.115 37 W HN -0.328 nan 8.180 nan 0.000 0.686 38 K N 1.590 121.854 120.400 -0.227 0.000 2.202 38 K HA 0.082 4.405 4.320 0.006 0.000 0.264 38 K C 0.476 176.992 176.600 -0.140 0.000 1.010 38 K CA -0.624 55.483 56.287 -0.301 0.000 0.940 38 K CB 0.652 32.663 32.500 -0.815 0.000 0.983 38 K HN -0.232 nan 8.250 nan 0.000 0.475 39 E N 0.552 120.740 120.200 -0.020 0.000 2.415 39 E HA -0.040 4.313 4.350 0.006 0.000 0.263 39 E C 0.876 177.558 176.600 0.138 0.000 0.995 39 E CA 0.756 57.182 56.400 0.043 0.000 0.915 39 E CB 0.652 30.386 29.700 0.057 0.000 0.951 39 E HN 0.884 nan 8.360 nan 0.000 0.449 40 G N 3.358 112.179 108.800 0.035 0.000 2.168 40 G HA2 -0.320 3.644 3.960 0.006 0.000 0.257 40 G HA3 -0.320 3.644 3.960 0.006 0.000 0.257 40 G C -0.178 174.734 174.900 0.020 0.000 0.997 40 G CA 0.292 45.395 45.100 0.004 0.000 0.708 40 G HN 0.518 nan 8.290 nan 0.000 0.520 41 Y N 0.317 120.515 120.300 -0.170 0.000 2.335 41 Y HA 0.523 5.076 4.550 0.005 0.000 0.339 41 Y C 0.608 176.349 175.900 -0.266 0.000 0.987 41 Y CA -0.713 57.274 58.100 -0.188 0.000 1.140 41 Y CB 1.291 39.636 38.460 -0.192 0.000 1.173 41 Y HN 0.041 nan 8.280 nan 0.000 0.486 42 E N 5.413 125.548 120.200 -0.108 0.000 2.141 42 E HA 0.340 4.694 4.350 0.006 0.000 0.259 42 E C -1.115 175.434 176.600 -0.085 0.000 0.883 42 E CA -0.386 55.925 56.400 -0.149 0.000 0.744 42 E CB 1.099 30.727 29.700 -0.120 0.000 1.150 42 E HN 0.650 nan 8.360 nan 0.000 0.420 43 I N 3.300 123.832 120.570 -0.065 0.000 2.336 43 I HA 0.219 4.393 4.170 0.006 0.000 0.292 43 I C 0.999 177.177 176.117 0.101 0.000 0.991 43 I CA -0.271 61.067 61.300 0.063 0.000 1.227 43 I CB 1.196 39.301 38.000 0.175 0.000 1.366 43 I HN 0.216 nan 8.210 nan 0.000 0.466 44 K N 3.572 124.005 120.400 0.056 0.000 2.414 44 K HA 0.218 4.541 4.320 0.006 0.000 0.204 44 K C -0.304 176.317 176.600 0.035 0.000 1.026 44 K CA -0.293 56.019 56.287 0.041 0.000 1.108 44 K CB 0.244 32.753 32.500 0.015 0.000 0.855 44 K HN 0.490 nan 8.250 nan 0.000 0.517 45 N N 1.599 120.324 118.700 0.041 0.000 2.488 45 N HA 0.099 4.842 4.740 0.006 0.000 0.274 45 N C 0.712 176.228 175.510 0.010 0.000 1.111 45 N CA 0.071 53.137 53.050 0.026 0.000 0.974 45 N CB 1.053 39.559 38.487 0.032 0.000 1.089 45 N HN 0.039 nan 8.380 nan 0.000 0.465 46 R N 1.902 122.407 120.500 0.009 0.000 2.096 46 R HA -0.157 4.187 4.340 0.006 0.000 0.240 46 R C 1.151 177.446 176.300 -0.009 0.000 1.139 46 R CA 1.395 57.497 56.100 0.003 0.000 0.952 46 R CB -0.033 30.274 30.300 0.012 0.000 0.854 46 R HN 0.659 nan 8.270 nan 0.000 0.436 47 E N -0.207 119.991 120.200 -0.004 0.000 2.265 47 E HA -0.136 4.217 4.350 0.006 0.000 0.196 47 E C 1.723 178.308 176.600 -0.024 0.000 0.996 47 E CA 1.286 57.681 56.400 -0.009 0.000 0.832 47 E CB -0.045 29.657 29.700 0.002 0.000 0.756 47 E HN 0.323 nan 8.360 nan 0.000 0.491 48 T N 0.162 114.696 114.554 -0.035 0.000 2.821 48 T HA -0.094 4.260 4.350 0.006 0.000 0.267 48 T C 1.877 176.486 174.700 -0.151 0.000 1.046 48 T CA 1.100 63.151 62.100 -0.082 0.000 1.139 48 T CB -0.343 68.463 68.868 -0.102 0.000 0.871 48 T HN 0.386 nan 8.240 nan 0.000 0.454 49 G N 0.263 108.987 108.800 -0.126 0.000 2.418 49 G HA2 -0.230 3.734 3.960 0.006 0.000 0.217 49 G HA3 -0.230 3.734 3.960 0.006 0.000 0.217 49 G C 1.868 176.739 174.900 -0.048 0.000 1.158 49 G CA 1.032 46.071 45.100 -0.101 0.000 0.771 49 G HN 0.532 nan 8.290 nan 0.000 0.545 50 c N 0.738 119.318 118.600 -0.033 0.000 2.440 50 c HA 0.260 4.833 4.570 0.006 0.000 0.278 50 c C 3.510 177.574 174.090 -0.044 0.000 1.295 50 c CA 0.654 56.971 56.329 -0.021 0.000 1.738 50 c CB -0.854 41.646 42.510 -0.016 0.000 1.987 50 c HN 0.572 nan 8.230 nan 0.000 0.492 51 A N 1.004 123.782 122.820 -0.069 0.000 1.877 51 A HA -0.087 4.236 4.320 0.006 0.000 0.216 51 A C 2.017 179.513 177.584 -0.147 0.000 1.186 51 A CA 1.512 53.472 52.037 -0.128 0.000 0.620 51 A CB -0.502 18.414 19.000 -0.140 0.000 0.822 51 A HN 0.456 nan 8.150 nan 0.000 0.443 52 I N -0.333 120.198 120.570 -0.066 0.000 2.127 52 I HA -0.292 3.881 4.170 0.006 0.000 0.241 52 I C 2.684 178.802 176.117 0.001 0.000 1.075 52 I CA 2.251 63.559 61.300 0.014 0.000 1.334 52 I CB -1.224 36.788 38.000 0.019 0.000 1.040 52 I HN 0.563 nan 8.210 nan 0.000 0.405 53 M N 0.183 119.786 119.600 0.005 0.000 2.108 53 M HA -0.280 4.203 4.480 0.006 0.000 0.261 53 M C 2.714 179.020 176.300 0.011 0.000 1.066 53 M CA 2.123 57.444 55.300 0.035 0.000 1.107 53 M CB -0.237 32.398 32.600 0.057 0.000 1.356 53 M HN 0.424 nan 8.290 nan 0.000 0.406 54 c N 0.683 119.269 118.600 -0.022 0.000 2.475 54 c HA 0.007 4.580 4.570 0.006 0.000 0.279 54 c C 2.505 176.570 174.090 -0.043 0.000 1.322 54 c CA 0.487 56.796 56.329 -0.032 0.000 1.734 54 c CB -1.187 41.294 42.510 -0.048 0.000 2.005 54 c HN 0.699 nan 8.230 nan 0.000 0.495 55 L N 1.917 123.096 121.223 -0.073 0.000 2.141 55 L HA -0.070 4.274 4.340 0.006 0.000 0.209 55 L C 2.782 179.649 176.870 -0.006 0.000 1.094 55 L CA 1.758 56.562 54.840 -0.059 0.000 0.763 55 L CB -0.654 41.336 42.059 -0.115 0.000 0.908 55 L HN 0.548 nan 8.230 nan 0.000 0.437 56 S N -2.123 113.586 115.700 0.015 0.000 2.500 56 S HA -0.135 4.338 4.470 0.006 0.000 0.239 56 S C 1.689 176.319 174.600 0.049 0.000 0.989 56 S CA 1.358 59.585 58.200 0.045 0.000 0.951 56 S CB -0.494 62.752 63.200 0.078 0.000 0.759 56 S HN 0.333 nan 8.310 nan 0.000 0.523 57 T N 1.511 116.075 114.554 0.018 0.000 3.081 57 T HA 0.221 4.575 4.350 0.006 0.000 0.250 57 T C 0.493 175.191 174.700 -0.004 0.000 1.100 57 T CA 0.271 62.373 62.100 0.004 0.000 1.038 57 T CB -0.023 68.841 68.868 -0.008 0.000 0.962 57 T HN 0.511 nan 8.240 nan 0.000 0.516 58 K N 1.170 121.565 120.400 -0.009 0.000 3.202 58 K HA 0.378 4.701 4.320 0.006 0.000 0.206 58 K C 0.730 177.313 176.600 -0.029 0.000 1.142 58 K CA -0.124 56.153 56.287 -0.016 0.000 0.979 58 K CB 0.470 32.956 32.500 -0.024 0.000 0.863 58 K HN 0.173 nan 8.250 nan 0.000 0.479 59 L N 0.843 122.051 121.223 -0.025 0.000 2.127 59 L HA -0.239 4.104 4.340 0.006 0.000 0.211 59 L C 1.550 178.374 176.870 -0.075 0.000 1.089 59 L CA 1.448 56.246 54.840 -0.070 0.000 0.757 59 L CB -0.639 41.384 42.059 -0.060 0.000 0.899 59 L HN 0.486 nan 8.230 nan 0.000 0.434 60 N N -0.164 118.524 118.700 -0.020 0.000 2.573 60 N HA -0.168 4.576 4.740 0.006 0.000 0.187 60 N C 1.383 176.877 175.510 -0.025 0.000 1.107 60 N CA 1.051 54.101 53.050 -0.001 0.000 0.918 60 N CB -0.301 38.205 38.487 0.033 0.000 0.966 60 N HN 0.391 nan 8.380 nan 0.000 0.448 61 M N -0.663 118.909 119.600 -0.047 0.000 2.371 61 M HA 0.279 4.763 4.480 0.006 0.000 0.246 61 M C 0.950 177.192 176.300 -0.097 0.000 1.103 61 M CA 0.186 55.455 55.300 -0.052 0.000 1.010 61 M CB 0.394 32.970 32.600 -0.040 0.000 1.457 61 M HN 0.089 nan 8.290 nan 0.000 0.486 62 L N 0.011 121.146 121.223 -0.147 0.000 2.286 62 L HA 0.065 4.408 4.340 0.006 0.000 0.203 62 L C 0.258 177.000 176.870 -0.213 0.000 1.068 62 L CA 0.129 54.811 54.840 -0.262 0.000 0.811 62 L CB -0.207 41.646 42.059 -0.343 0.000 0.989 62 L HN 0.278 nan 8.230 nan 0.000 0.467 63 D N 1.235 121.543 120.400 -0.153 0.000 2.374 63 D HA 0.054 4.698 4.640 0.006 0.000 0.240 63 D C -1.748 174.546 176.300 -0.010 0.000 1.229 63 D CA -2.121 51.843 54.000 -0.061 0.000 0.895 63 D CB 0.587 41.313 40.800 -0.123 0.000 1.046 63 D HN 0.074 nan 8.370 nan 0.000 0.498 64 P HA -0.168 nan 4.420 nan 0.000 0.223 64 P C 0.807 178.127 177.300 0.035 0.000 1.144 64 P CA 0.964 64.078 63.100 0.023 0.000 0.783 64 P CB 0.489 32.206 31.700 0.030 0.000 0.771 65 E N -0.524 119.710 120.200 0.057 0.000 2.498 65 E HA 0.267 4.620 4.350 0.006 0.000 0.203 65 E C 1.080 177.712 176.600 0.053 0.000 1.013 65 E CA 0.459 56.894 56.400 0.058 0.000 0.927 65 E CB -0.595 29.148 29.700 0.072 0.000 1.012 65 E HN 0.142 nan 8.360 nan 0.000 0.482 66 G N 1.189 110.008 108.800 0.030 0.000 2.246 66 G HA2 -0.352 3.611 3.960 0.006 0.000 0.273 66 G HA3 -0.352 3.611 3.960 0.006 0.000 0.273 66 G C 0.353 175.225 174.900 -0.046 0.000 1.055 66 G CA 0.604 45.716 45.100 0.020 0.000 0.851 66 G HN 0.451 nan 8.290 nan 0.000 0.500 67 N N -1.223 117.410 118.700 -0.111 0.000 2.184 67 N HA 0.262 5.006 4.740 0.006 0.000 0.206 67 N C 0.393 175.621 175.510 -0.470 0.000 1.151 67 N CA -0.473 52.474 53.050 -0.171 0.000 0.878 67 N CB 0.728 39.267 38.487 0.087 0.000 1.014 67 N HN 0.340 nan 8.380 nan 0.000 0.512 68 L N 2.584 123.455 121.223 -0.586 0.000 2.268 68 L HA 0.259 4.602 4.340 0.006 0.000 0.289 68 L C -1.003 175.490 176.870 -0.629 0.000 1.064 68 L CA -0.161 54.271 54.840 -0.681 0.000 0.824 68 L CB -0.360 41.215 42.059 -0.806 0.000 1.202 68 L HN 0.124 nan 8.230 nan 0.000 0.433 69 H N 2.629 121.630 119.070 -0.115 0.000 2.894 69 H HA 0.317 4.877 4.556 0.006 0.000 0.368 69 H C -0.850 174.465 175.328 -0.022 0.000 1.181 69 H CA -0.801 55.223 56.048 -0.039 0.000 1.146 69 H CB 1.387 31.149 29.762 0.000 0.000 1.839 69 H HN 0.480 nan 8.280 nan 0.000 0.557 70 H N 0.555 119.676 119.070 0.085 0.000 2.929 70 H HA 0.078 4.637 4.556 0.005 0.000 0.317 70 H C 0.999 176.362 175.328 0.058 0.000 1.031 70 H CA 1.625 57.697 56.048 0.041 0.000 1.466 70 H CB 0.227 30.009 29.762 0.032 0.000 1.482 70 H HN 1.032 nan 8.280 nan 0.000 0.561 71 G N 4.772 113.413 108.800 -0.265 0.000 2.166 71 G HA2 -0.300 3.664 3.960 0.006 0.000 0.260 71 G HA3 -0.300 3.664 3.960 0.006 0.000 0.260 71 G C 0.339 175.255 174.900 0.027 0.000 0.986 71 G CA 0.556 45.609 45.100 -0.079 0.000 0.683 71 G HN 0.763 nan 8.290 nan 0.000 0.527 72 N N -0.794 117.928 118.700 0.037 0.000 2.785 72 N HA 0.494 5.238 4.740 0.006 0.000 0.224 72 N C 0.206 175.761 175.510 0.076 0.000 1.448 72 N CA 0.487 53.587 53.050 0.083 0.000 0.748 72 N CB 0.493 39.060 38.487 0.132 0.000 1.385 72 N HN 0.748 nan 8.380 nan 0.000 0.538 73 A N 2.061 124.911 122.820 0.051 0.000 2.592 73 A HA 0.216 4.539 4.320 0.006 0.000 0.290 73 A C 1.499 179.173 177.584 0.150 0.000 0.998 73 A CA -0.178 51.895 52.037 0.060 0.000 0.983 73 A CB 0.069 19.070 19.000 0.003 0.000 1.240 73 A HN 0.330 nan 8.150 nan 0.000 0.535 74 M N -0.237 119.428 119.600 0.108 0.000 2.175 74 M HA -0.058 4.426 4.480 0.006 0.000 0.264 74 M C 1.718 178.076 176.300 0.097 0.000 1.063 74 M CA 1.294 56.650 55.300 0.093 0.000 1.119 74 M CB -0.824 31.812 32.600 0.061 0.000 1.377 74 M HN 0.388 nan 8.290 nan 0.000 0.415 75 E N -0.200 120.064 120.200 0.106 0.000 2.106 75 E HA -0.133 4.221 4.350 0.006 0.000 0.192 75 E C 1.858 178.541 176.600 0.138 0.000 0.984 75 E CA 0.851 57.308 56.400 0.096 0.000 0.806 75 E CB -0.428 29.326 29.700 0.091 0.000 0.750 75 E HN 0.514 nan 8.360 nan 0.000 0.458 76 F N 0.962 120.922 119.950 0.015 0.000 2.146 76 F HA -0.135 4.395 4.527 0.005 0.000 0.298 76 F C 2.060 177.947 175.800 0.146 0.000 1.096 76 F CA 1.562 59.597 58.000 0.059 0.000 1.275 76 F CB -0.265 38.699 39.000 -0.060 0.000 1.008 76 F HN 0.004 nan 8.300 nan 0.000 0.480 77 A N 0.917 123.772 122.820 0.058 0.000 1.865 77 A HA -0.278 4.045 4.320 0.006 0.000 0.217 77 A C 2.337 179.872 177.584 -0.080 0.000 1.191 77 A CA 2.094 54.096 52.037 -0.058 0.000 0.623 77 A CB -1.122 17.926 19.000 0.081 0.000 0.826 77 A HN 0.501 nan 8.150 nan 0.000 0.444 78 K N -0.100 120.278 120.400 -0.036 0.000 2.059 78 K HA -0.225 4.098 4.320 0.006 0.000 0.212 78 K C 1.788 178.333 176.600 -0.091 0.000 1.050 78 K CA 2.064 58.317 56.287 -0.057 0.000 0.927 78 K CB -0.207 32.275 32.500 -0.030 0.000 0.714 78 K HN 0.461 nan 8.250 nan 0.000 0.447 79 K N -0.655 119.686 120.400 -0.099 0.000 2.504 79 K HA -0.084 4.240 4.320 0.006 0.000 0.195 79 K C 0.184 176.525 176.600 -0.432 0.000 1.036 79 K CA 0.689 56.854 56.287 -0.204 0.000 0.984 79 K CB 0.031 32.430 32.500 -0.169 0.000 0.788 79 K HN 0.306 nan 8.250 nan 0.000 0.488 80 H N -1.130 117.759 119.070 -0.302 0.000 2.505 80 H HA 0.201 4.761 4.556 0.006 0.000 0.260 80 H C 0.594 175.827 175.328 -0.158 0.000 1.168 80 H CA 0.231 56.109 56.048 -0.282 0.000 0.945 80 H CB 0.997 30.450 29.762 -0.516 0.000 1.800 80 H HN 0.275 nan 8.280 nan 0.000 0.586 81 G N -0.021 108.734 108.800 -0.075 0.000 2.176 81 G HA2 -0.182 3.781 3.960 0.006 0.000 0.253 81 G HA3 -0.182 3.781 3.960 0.006 0.000 0.253 81 G C 0.272 175.112 174.900 -0.100 0.000 0.979 81 G CA 0.079 45.145 45.100 -0.057 0.000 0.641 81 G HN 0.735 nan 8.290 nan 0.000 0.530 82 A N 0.412 123.163 122.820 -0.115 0.000 2.343 82 A HA 0.701 5.024 4.320 0.006 0.000 0.308 82 A C 0.084 177.559 177.584 -0.181 0.000 1.092 82 A CA 0.316 52.217 52.037 -0.227 0.000 0.751 82 A CB 1.165 20.063 19.000 -0.170 0.000 1.203 82 A HN 0.656 nan 8.150 nan 0.000 0.452 83 D N 1.166 121.429 120.400 -0.228 0.000 2.425 83 D HA 0.144 4.788 4.640 0.006 0.000 0.274 83 D C 0.702 176.935 176.300 -0.113 0.000 1.242 83 D CA -0.032 53.881 54.000 -0.144 0.000 1.060 83 D CB 0.325 41.038 40.800 -0.145 0.000 1.112 83 D HN 0.491 nan 8.370 nan 0.000 0.561 84 E N -1.354 118.802 120.200 -0.073 0.000 2.158 84 E HA -0.081 4.272 4.350 0.006 0.000 0.191 84 E C 1.868 178.449 176.600 -0.031 0.000 0.982 84 E CA 1.091 57.471 56.400 -0.034 0.000 0.823 84 E CB -0.134 29.557 29.700 -0.014 0.000 0.766 84 E HN 0.483 nan 8.360 nan 0.000 0.468 85 T N 1.096 115.615 114.554 -0.058 0.000 2.857 85 T HA -0.077 4.276 4.350 0.006 0.000 0.266 85 T C 1.905 176.579 174.700 -0.044 0.000 1.048 85 T CA 0.901 62.977 62.100 -0.040 0.000 1.139 85 T CB -0.033 68.802 68.868 -0.056 0.000 0.874 85 T HN 0.071 nan 8.240 nan 0.000 0.455 86 M N 1.050 120.554 119.600 -0.160 0.000 2.077 86 M HA 0.012 4.496 4.480 0.006 0.000 0.261 86 M C 2.822 179.162 176.300 0.067 0.000 1.070 86 M CA 1.603 56.746 55.300 -0.262 0.000 1.125 86 M CB -0.475 31.577 32.600 -0.912 0.000 1.339 86 M HN 0.276 nan 8.290 nan 0.000 0.409 87 A N -0.341 122.491 122.820 0.020 0.000 1.948 87 A HA -0.272 4.052 4.320 0.006 0.000 0.220 87 A C 2.024 179.675 177.584 0.111 0.000 1.177 87 A CA 2.151 54.253 52.037 0.108 0.000 0.636 87 A CB -0.796 18.248 19.000 0.074 0.000 0.815 87 A HN 0.499 nan 8.150 nan 0.000 0.449 88 Q N -0.938 118.906 119.800 0.074 0.000 2.123 88 Q HA -0.139 4.204 4.340 0.006 0.000 0.199 88 Q C 2.092 178.143 176.000 0.085 0.000 0.966 88 Q CA 1.695 57.536 55.803 0.063 0.000 0.845 88 Q CB -0.242 28.525 28.738 0.048 0.000 0.907 88 Q HN 0.606 nan 8.270 nan 0.000 0.439 89 Q N -0.158 119.722 119.800 0.134 0.000 2.119 89 Q HA -0.048 4.295 4.340 0.006 0.000 0.201 89 Q C 2.125 178.223 176.000 0.162 0.000 0.972 89 Q CA 0.987 56.883 55.803 0.156 0.000 0.847 89 Q CB -0.335 28.542 28.738 0.231 0.000 0.903 89 Q HN 0.420 nan 8.270 nan 0.000 0.433 90 L N -0.199 121.158 121.223 0.223 0.000 2.046 90 L HA -0.157 4.187 4.340 0.006 0.000 0.208 90 L C 2.297 179.282 176.870 0.192 0.000 1.077 90 L CA 0.906 55.898 54.840 0.252 0.000 0.747 90 L CB -0.412 41.838 42.059 0.318 0.000 0.896 90 L HN 0.171 nan 8.230 nan 0.000 0.432 91 I N -0.189 120.412 120.570 0.051 0.000 2.286 91 I HA -0.300 3.873 4.170 0.006 0.000 0.248 91 I C 1.941 177.853 176.117 -0.342 0.000 1.115 91 I CA 1.212 62.411 61.300 -0.168 0.000 1.392 91 I CB -0.302 37.605 38.000 -0.154 0.000 1.065 91 I HN 0.274 nan 8.210 nan 0.000 0.418 92 D N 0.651 120.986 120.400 -0.107 0.000 2.183 92 D HA -0.067 4.576 4.640 0.006 0.000 0.203 92 D C 2.226 178.555 176.300 0.048 0.000 0.969 92 D CA 1.100 55.089 54.000 -0.018 0.000 0.842 92 D CB -0.040 40.797 40.800 0.062 0.000 0.957 92 D HN 0.323 nan 8.370 nan 0.000 0.484 93 I N 0.188 120.811 120.570 0.088 0.000 2.353 93 I HA -0.189 3.985 4.170 0.006 0.000 0.248 93 I C 2.201 178.442 176.117 0.207 0.000 1.119 93 I CA 0.440 61.829 61.300 0.149 0.000 1.417 93 I CB 0.017 38.109 38.000 0.154 0.000 1.078 93 I HN -0.106 nan 8.210 nan 0.000 0.421 94 V N 0.563 120.582 119.914 0.175 0.000 2.295 94 V HA -0.326 3.798 4.120 0.006 0.000 0.246 94 V C 2.269 178.440 176.094 0.128 0.000 1.049 94 V CA 2.093 64.439 62.300 0.077 0.000 1.024 94 V CB -1.070 30.680 31.823 -0.122 0.000 0.648 94 V HN 0.474 nan 8.190 nan 0.000 0.447 95 H N -0.062 119.059 119.070 0.084 0.000 2.353 95 H HA -0.079 4.480 4.556 0.005 0.000 0.300 95 H C 2.393 177.773 175.328 0.087 0.000 1.090 95 H CA 0.903 57.001 56.048 0.084 0.000 1.327 95 H CB -0.284 29.525 29.762 0.079 0.000 1.383 95 H HN 0.510 nan 8.280 nan 0.000 0.508 96 G N -0.213 108.715 108.800 0.214 0.000 2.422 96 G HA2 -0.235 3.728 3.960 0.006 0.000 0.218 96 G HA3 -0.235 3.728 3.960 0.006 0.000 0.218 96 G C 1.688 176.658 174.900 0.116 0.000 1.140 96 G CA 0.896 46.083 45.100 0.145 0.000 0.775 96 G HN 0.405 nan 8.290 nan 0.000 0.545 97 c N 0.282 118.949 118.600 0.111 0.000 2.466 97 c HA 0.074 4.648 4.570 0.006 0.000 0.278 97 c C 2.711 176.803 174.090 0.003 0.000 1.288 97 c CA 0.741 57.104 56.329 0.057 0.000 1.722 97 c CB -0.571 41.986 42.510 0.079 0.000 2.017 97 c HN 0.575 nan 8.230 nan 0.000 0.488 98 E N 0.624 120.854 120.200 0.049 0.000 2.265 98 E HA -0.181 4.172 4.350 0.006 0.000 0.196 98 E C 1.952 178.709 176.600 0.263 0.000 0.996 98 E CA 0.855 57.330 56.400 0.125 0.000 0.832 98 E CB 0.063 29.927 29.700 0.273 0.000 0.756 98 E HN 0.530 nan 8.360 nan 0.000 0.491 99 K N 0.068 120.575 120.400 0.179 0.000 2.099 99 K HA 0.005 4.328 4.320 0.006 0.000 0.203 99 K C 2.306 178.986 176.600 0.133 0.000 1.047 99 K CA 1.187 57.569 56.287 0.159 0.000 0.963 99 K CB -0.522 32.050 32.500 0.119 0.000 0.759 99 K HN 0.093 nan 8.250 nan 0.000 0.451 100 S N 0.271 116.028 115.700 0.094 0.000 2.481 100 S HA -0.004 4.469 4.470 0.006 0.000 0.231 100 S C 0.896 175.534 174.600 0.062 0.000 0.996 100 S CA 0.245 58.487 58.200 0.070 0.000 0.942 100 S CB -0.537 62.694 63.200 0.050 0.000 0.768 100 S HN 0.068 nan 8.310 nan 0.000 0.520 101 T N 5.156 119.738 114.554 0.046 0.000 2.884 101 T HA 0.381 4.735 4.350 0.006 0.000 0.298 101 T C -2.429 172.350 174.700 0.132 0.000 0.998 101 T CA -1.034 61.066 62.100 0.001 0.000 1.124 101 T CB 0.827 69.558 68.868 -0.228 0.000 0.931 101 T HN 0.281 nan 8.240 nan 0.000 0.531 102 P HA 0.299 nan 4.420 nan 0.000 0.269 102 P C -0.527 176.932 177.300 0.266 0.000 1.209 102 P CA -0.548 62.645 63.100 0.155 0.000 0.776 102 P CB 0.334 32.091 31.700 0.095 0.000 0.876 103 A N 2.498 125.441 122.820 0.204 0.000 2.406 103 A HA 0.341 4.665 4.320 0.006 0.000 0.243 103 A C 0.391 178.059 177.584 0.141 0.000 1.082 103 A CA 0.261 52.399 52.037 0.168 0.000 0.786 103 A CB -0.298 18.736 19.000 0.057 0.000 1.029 103 A HN 0.704 nan 8.150 nan 0.000 0.495 104 N N -0.352 118.389 118.700 0.067 0.000 2.864 104 N HA 0.040 4.783 4.740 0.006 0.000 0.247 104 N C -0.512 174.988 175.510 -0.017 0.000 1.071 104 N CA -0.414 52.674 53.050 0.064 0.000 1.056 104 N CB 1.214 39.794 38.487 0.154 0.000 1.661 104 N HN 0.624 nan 8.380 nan 0.000 0.570 105 D N 0.005 120.395 120.400 -0.017 0.000 2.144 105 D HA -0.137 4.506 4.640 0.006 0.000 0.199 105 D C -0.137 176.152 176.300 -0.019 0.000 0.984 105 D CA 1.063 55.042 54.000 -0.036 0.000 0.834 105 D CB 0.294 41.081 40.800 -0.020 0.000 0.955 105 D HN 0.452 nan 8.370 nan 0.000 0.465 106 D N 1.444 121.854 120.400 0.016 0.000 2.342 106 D HA -0.036 4.607 4.640 0.006 0.000 0.260 106 D C 1.012 177.354 176.300 0.070 0.000 1.278 106 D CA 0.119 54.139 54.000 0.034 0.000 0.910 106 D CB 0.952 41.777 40.800 0.042 0.000 1.079 106 D HN -0.043 nan 8.370 nan 0.000 0.496 107 K N 2.625 123.053 120.400 0.046 0.000 2.283 107 K HA -0.108 4.216 4.320 0.006 0.000 0.202 107 K C 1.598 178.307 176.600 0.182 0.000 1.048 107 K CA 0.629 56.976 56.287 0.100 0.000 0.948 107 K CB 0.122 32.634 32.500 0.018 0.000 0.742 107 K HN 0.486 nan 8.250 nan 0.000 0.458 108 c N 0.459 119.121 118.600 0.104 0.000 2.446 108 c HA -0.034 4.540 4.570 0.006 0.000 0.277 108 c C 2.397 176.538 174.090 0.085 0.000 1.275 108 c CA 0.350 56.725 56.329 0.077 0.000 1.727 108 c CB -0.602 41.930 42.510 0.036 0.000 2.010 108 c HN 0.479 nan 8.230 nan 0.000 0.486 109 I N -0.669 119.962 120.570 0.101 0.000 2.226 109 I HA -0.233 3.940 4.170 0.006 0.000 0.245 109 I C 2.530 178.734 176.117 0.146 0.000 1.100 109 I CA 1.770 63.128 61.300 0.098 0.000 1.374 109 I CB -0.468 37.586 38.000 0.089 0.000 1.057 109 I HN 0.527 nan 8.210 nan 0.000 0.413 110 W N 1.962 123.263 121.300 0.001 0.000 2.358 110 W HA -0.213 4.449 4.660 0.003 0.000 0.303 110 W C 2.530 179.055 176.519 0.010 0.000 1.208 110 W CA 2.115 59.466 57.345 0.009 0.000 1.274 110 W CB -0.416 29.050 29.460 0.010 0.000 1.138 110 W HN -0.030 nan 8.180 nan 0.000 0.515 111 T N 1.258 115.911 114.554 0.166 0.000 2.777 111 T HA -0.236 4.118 4.350 0.006 0.000 0.266 111 T C 1.684 176.292 174.700 -0.153 0.000 1.040 111 T CA 1.486 63.551 62.100 -0.058 0.000 1.141 111 T CB -0.839 68.084 68.868 0.092 0.000 0.868 111 T HN 0.122 nan 8.240 nan 0.000 0.444 112 L N 1.658 122.822 121.223 -0.097 0.000 2.081 112 L HA 0.002 4.346 4.340 0.006 0.000 0.212 112 L C 2.503 179.321 176.870 -0.087 0.000 1.080 112 L CA 1.980 56.741 54.840 -0.132 0.000 0.754 112 L CB -1.172 40.846 42.059 -0.068 0.000 0.893 112 L HN 0.302 nan 8.230 nan 0.000 0.433 113 G N -1.258 107.473 108.800 -0.114 0.000 2.446 113 G HA2 -0.227 3.736 3.960 0.006 0.000 0.217 113 G HA3 -0.227 3.736 3.960 0.006 0.000 0.217 113 G C 1.532 176.331 174.900 -0.167 0.000 1.168 113 G CA 1.147 46.169 45.100 -0.129 0.000 0.771 113 G HN 0.338 nan 8.290 nan 0.000 0.551 114 V N 1.513 121.229 119.914 -0.331 0.000 2.295 114 V HA -0.108 4.016 4.120 0.006 0.000 0.246 114 V C 3.329 179.388 176.094 -0.057 0.000 1.049 114 V CA 2.030 64.149 62.300 -0.301 0.000 1.024 114 V CB -0.871 30.617 31.823 -0.558 0.000 0.648 114 V HN 0.486 nan 8.190 nan 0.000 0.447 115 A N -0.423 122.380 122.820 -0.029 0.000 1.902 115 A HA -0.225 4.098 4.320 0.006 0.000 0.217 115 A C 2.399 180.166 177.584 0.306 0.000 1.181 115 A CA 2.476 54.610 52.037 0.162 0.000 0.623 115 A CB -0.993 17.986 19.000 -0.035 0.000 0.818 115 A HN 0.491 nan 8.150 nan 0.000 0.443 116 T N -0.833 113.854 114.554 0.222 0.000 2.652 116 T HA -0.239 4.114 4.350 0.006 0.000 0.267 116 T C 2.044 176.780 174.700 0.059 0.000 1.039 116 T CA 1.677 63.855 62.100 0.129 0.000 1.153 116 T CB -0.866 68.044 68.868 0.070 0.000 0.863 116 T HN 0.703 nan 8.240 nan 0.000 0.428 117 c N 0.972 119.607 118.600 0.058 0.000 2.429 117 c HA -0.067 4.506 4.570 0.006 0.000 0.277 117 c C 2.351 176.501 174.090 0.100 0.000 1.262 117 c CA 0.569 56.925 56.329 0.046 0.000 1.733 117 c CB -1.677 40.847 42.510 0.024 0.000 2.010 117 c HN 0.558 nan 8.230 nan 0.000 0.483 118 F N 2.117 122.082 119.950 0.024 0.000 2.069 118 F HA -0.097 4.433 4.527 0.004 0.000 0.298 118 F C 2.440 178.293 175.800 0.087 0.000 1.113 118 F CA 2.513 60.551 58.000 0.064 0.000 1.214 118 F CB -0.790 38.279 39.000 0.115 0.000 0.978 118 F HN 0.222 nan 8.300 nan 0.000 0.474 119 K N 0.235 120.715 120.400 0.133 0.000 2.103 119 K HA -0.197 4.127 4.320 0.006 0.000 0.207 119 K C 2.148 178.678 176.600 -0.116 0.000 1.048 119 K CA 1.364 57.643 56.287 -0.014 0.000 0.930 119 K CB -0.475 32.032 32.500 0.011 0.000 0.716 119 K HN 0.386 nan 8.250 nan 0.000 0.444 120 A N 1.059 123.824 122.820 -0.091 0.000 1.929 120 A HA -0.107 4.217 4.320 0.006 0.000 0.216 120 A C 1.839 179.372 177.584 -0.084 0.000 1.176 120 A CA 1.195 53.174 52.037 -0.096 0.000 0.628 120 A CB -0.246 18.703 19.000 -0.084 0.000 0.816 120 A HN 0.304 nan 8.150 nan 0.000 0.444 121 E N 0.346 120.477 120.200 -0.114 0.000 2.046 121 E HA -0.149 4.205 4.350 0.006 0.000 0.190 121 E C 2.082 178.566 176.600 -0.195 0.000 0.982 121 E CA 1.387 57.717 56.400 -0.118 0.000 0.800 121 E CB -0.625 29.024 29.700 -0.085 0.000 0.756 121 E HN 0.872 nan 8.360 nan 0.000 0.449 122 I N -0.507 119.846 120.570 -0.363 0.000 2.423 122 I HA -0.230 3.944 4.170 0.006 0.000 0.254 122 I C 2.458 178.370 176.117 -0.340 0.000 1.151 122 I CA 1.548 62.581 61.300 -0.445 0.000 1.421 122 I CB -0.547 37.017 38.000 -0.728 0.000 1.079 122 I HN 0.040 nan 8.210 nan 0.000 0.431 123 H N 2.582 121.476 119.070 -0.293 0.000 2.489 123 H HA -0.091 4.468 4.556 0.007 0.000 0.293 123 H C 1.501 176.712 175.328 -0.194 0.000 1.066 123 H CA 1.512 57.428 56.048 -0.220 0.000 1.305 123 H CB 0.176 29.843 29.762 -0.159 0.000 1.386 123 H HN 0.499 nan 8.280 nan 0.000 0.551 124 K N 0.282 120.618 120.400 -0.107 0.000 2.444 124 K HA 0.139 4.462 4.320 0.006 0.000 0.193 124 K C 0.389 176.893 176.600 -0.161 0.000 1.024 124 K CA -0.156 56.076 56.287 -0.091 0.000 1.077 124 K CB 0.488 32.961 32.500 -0.044 0.000 0.833 124 K HN 0.156 nan 8.250 nan 0.000 0.517 125 L N 1.931 122.988 121.223 -0.277 0.000 2.367 125 L HA 0.037 4.381 4.340 0.006 0.000 0.275 125 L C 1.644 178.337 176.870 -0.296 0.000 1.129 125 L CA -0.302 54.335 54.840 -0.338 0.000 0.839 125 L CB 0.467 42.115 42.059 -0.684 0.000 1.133 125 L HN 0.196 nan 8.230 nan 0.000 0.453 126 N N 4.106 122.733 118.700 -0.122 0.000 2.120 126 N HA -0.124 4.620 4.740 0.006 0.000 0.188 126 N C 0.391 175.911 175.510 0.017 0.000 1.024 126 N CA 0.661 53.686 53.050 -0.040 0.000 0.852 126 N CB 0.129 38.643 38.487 0.045 0.000 1.003 126 N HN 0.619 nan 8.380 nan 0.000 0.424 127 W N 0.884 122.150 121.300 -0.056 0.000 2.112 127 W HA 0.487 5.152 4.660 0.007 0.000 0.349 127 W C -0.883 175.592 176.519 -0.073 0.000 1.289 127 W CA -0.883 56.429 57.345 -0.055 0.000 1.256 127 W CB -0.072 29.363 29.460 -0.041 0.000 1.148 127 W HN -0.051 nan 8.180 nan 0.000 0.590 128 A N 4.813 127.646 122.820 0.022 0.000 2.328 128 A HA 0.525 4.848 4.320 0.006 0.000 0.318 128 A C -2.297 175.237 177.584 -0.083 0.000 1.347 128 A CA -1.534 50.397 52.037 -0.177 0.000 0.842 128 A CB -0.083 18.866 19.000 -0.086 0.000 1.148 128 A HN 0.376 nan 8.150 nan 0.000 0.499 129 P HA 0.141 nan 4.420 nan 0.000 0.265 129 P C 0.490 177.795 177.300 0.008 0.000 1.193 129 P CA 0.161 63.216 63.100 -0.076 0.000 0.765 129 P CB 0.741 32.261 31.700 -0.300 0.000 0.823 130 S N 2.757 118.515 115.700 0.096 0.000 2.568 130 S HA 0.065 4.539 4.470 0.006 0.000 0.282 130 S C 1.421 176.040 174.600 0.031 0.000 1.338 130 S CA -0.439 57.797 58.200 0.059 0.000 1.045 130 S CB 0.231 63.482 63.200 0.086 0.000 0.873 130 S HN 0.353 nan 8.310 nan 0.000 0.516 131 M N 1.070 120.676 119.600 0.010 0.000 2.144 131 M HA -0.167 4.316 4.480 0.006 0.000 0.260 131 M C 1.516 177.791 176.300 -0.043 0.000 1.067 131 M CA 1.725 56.994 55.300 -0.050 0.000 1.095 131 M CB -0.703 31.862 32.600 -0.058 0.000 1.365 131 M HN 0.708 nan 8.290 nan 0.000 0.406 132 D N -0.029 120.401 120.400 0.050 0.000 2.106 132 D HA -0.184 4.460 4.640 0.006 0.000 0.191 132 D C 1.967 178.318 176.300 0.085 0.000 0.997 132 D CA 1.429 55.483 54.000 0.090 0.000 0.834 132 D CB -0.442 40.430 40.800 0.121 0.000 0.956 132 D HN 0.196 nan 8.370 nan 0.000 0.448 133 V N 0.597 120.530 119.914 0.032 0.000 2.591 133 V HA -0.098 4.025 4.120 0.006 0.000 0.249 133 V C 2.213 178.425 176.094 0.196 0.000 1.053 133 V CA 1.693 64.048 62.300 0.092 0.000 1.068 133 V CB -0.270 31.597 31.823 0.074 0.000 0.689 133 V HN 0.179 nan 8.190 nan 0.000 0.462 134 A N -0.397 122.504 122.820 0.135 0.000 1.877 134 A HA -0.150 4.173 4.320 0.006 0.000 0.216 134 A C 2.297 179.968 177.584 0.144 0.000 1.186 134 A CA 2.254 54.418 52.037 0.212 0.000 0.620 134 A CB -0.722 18.346 19.000 0.114 0.000 0.822 134 A HN 0.402 nan 8.150 nan 0.000 0.443 135 V N -0.094 119.740 119.914 -0.133 0.000 2.358 135 V HA -0.127 3.996 4.120 0.006 0.000 0.246 135 V C 2.810 178.833 176.094 -0.120 0.000 1.047 135 V CA 1.780 63.870 62.300 -0.350 0.000 1.035 135 V CB -1.511 29.997 31.823 -0.526 0.000 0.658 135 V HN 0.607 nan 8.190 nan 0.000 0.452 136 G N -0.268 108.533 108.800 0.001 0.000 2.446 136 G HA2 -0.220 3.744 3.960 0.006 0.000 0.217 136 G HA3 -0.220 3.744 3.960 0.006 0.000 0.217 136 G C 1.499 176.309 174.900 -0.150 0.000 1.168 136 G CA 0.708 45.741 45.100 -0.112 0.000 0.771 136 G HN 0.466 nan 8.290 nan 0.000 0.551 137 E N 0.142 120.345 120.200 0.005 0.000 2.072 137 E HA -0.062 4.291 4.350 0.006 0.000 0.191 137 E C 2.413 178.898 176.600 -0.191 0.000 0.985 137 E CA 0.464 56.845 56.400 -0.032 0.000 0.801 137 E CB -0.265 29.499 29.700 0.106 0.000 0.750 137 E HN 0.541 nan 8.360 nan 0.000 0.452 138 I N 0.638 120.987 120.570 -0.367 0.000 2.252 138 I HA -0.237 3.936 4.170 0.006 0.000 0.245 138 I C 2.156 178.124 176.117 -0.249 0.000 1.102 138 I CA 0.806 61.776 61.300 -0.550 0.000 1.385 138 I CB 0.030 37.448 38.000 -0.970 0.000 1.064 138 I HN 0.041 nan 8.210 nan 0.000 0.414 139 L N 0.837 121.965 121.223 -0.158 0.000 2.131 139 L HA -0.162 4.181 4.340 0.006 0.000 0.210 139 L C 2.620 179.442 176.870 -0.080 0.000 1.092 139 L CA 1.176 55.977 54.840 -0.065 0.000 0.759 139 L CB -0.721 41.330 42.059 -0.013 0.000 0.903 139 L HN 0.308 nan 8.230 nan 0.000 0.435 140 A N -1.159 121.566 122.820 -0.159 0.000 2.169 140 A HA -0.049 4.274 4.320 0.006 0.000 0.212 140 A C 1.982 179.344 177.584 -0.370 0.000 1.153 140 A CA 0.845 52.753 52.037 -0.216 0.000 0.756 140 A CB -0.038 18.828 19.000 -0.223 0.000 0.813 140 A HN 0.271 nan 8.150 nan 0.000 0.471 141 E N -0.772 119.278 120.200 -0.251 0.000 2.489 141 E HA 0.196 4.550 4.350 0.006 0.000 0.204 141 E C 0.343 176.937 176.600 -0.010 0.000 1.006 141 E CA 0.033 56.318 56.400 -0.191 0.000 0.936 141 E CB 0.325 29.955 29.700 -0.117 0.000 1.002 141 E HN 0.313 nan 8.360 nan 0.000 0.488 142 V N 0.000 119.931 119.914 0.028 0.000 2.409 142 V HA 0.000 4.123 4.120 0.006 0.000 0.244 142 V CA 0.000 62.389 62.300 0.149 0.000 1.235 142 V CB 0.000 31.862 31.823 0.066 0.000 1.184 142 V HN 0.000 nan 8.190 nan 0.000 0.556