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 1jpl_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEAEGESLES WLNKATNPSN RQEDWEYIIG FCDQINKELE GPQIAVRLLA DATA SEQUENCE HKIQSPQEWE ALQALTVLEA CXKNCGRRFH NEVGKFRFLN ELIKVVSPKY DATA SEQUENCE LGDRVSEKVK TKVIELLYSW TXALPEEAKI KDAYHXLKRQ GIVQSDPPIP DATA SEQUENCE VDRTLIXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE AXGS 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 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.043 52.037 0.009 0.000 0.836 2 A CB 0.000 19.003 19.000 0.006 0.000 0.831 3 E N -0.296 119.912 120.200 0.015 0.000 2.790 3 E HA 0.627 4.977 4.350 -0.001 0.000 0.256 3 E C 1.581 178.194 176.600 0.023 0.000 1.246 3 E CA 0.169 56.578 56.400 0.016 0.000 1.041 3 E CB 0.194 29.901 29.700 0.013 0.000 1.272 3 E HN 0.364 nan 8.360 nan 0.000 0.603 4 A N 0.480 123.314 122.820 0.023 0.000 1.948 4 A HA -0.251 4.069 4.320 -0.001 0.000 0.220 4 A C 1.868 179.479 177.584 0.045 0.000 1.177 4 A CA 2.089 54.145 52.037 0.032 0.000 0.636 4 A CB -0.533 18.485 19.000 0.029 0.000 0.815 4 A HN 0.501 nan 8.150 nan 0.000 0.449 5 E N -0.286 119.937 120.200 0.037 0.000 2.049 5 E HA -0.113 4.237 4.350 -0.001 0.000 0.198 5 E C 2.171 178.806 176.600 0.059 0.000 1.007 5 E CA 1.523 57.947 56.400 0.040 0.000 0.809 5 E CB -0.862 28.849 29.700 0.019 0.000 0.749 5 E HN 0.541 nan 8.360 nan 0.000 0.450 6 G N 0.670 109.501 108.800 0.051 0.000 2.421 6 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.216 6 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.216 6 G C 1.253 176.202 174.900 0.082 0.000 1.171 6 G CA 0.895 46.034 45.100 0.065 0.000 0.775 6 G HN 0.282 nan 8.290 nan 0.000 0.543 7 E N 0.452 120.689 120.200 0.062 0.000 2.085 7 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 7 E C 2.646 179.296 176.600 0.084 0.000 0.994 7 E CA 1.225 57.660 56.400 0.057 0.000 0.801 7 E CB -0.240 29.480 29.700 0.034 0.000 0.743 7 E HN 0.424 nan 8.360 nan 0.000 0.453 8 S N 0.773 116.541 115.700 0.113 0.000 2.355 8 S HA -0.097 4.373 4.470 -0.001 0.000 0.222 8 S C 2.049 176.853 174.600 0.340 0.000 1.031 8 S CA 0.694 59.004 58.200 0.183 0.000 0.993 8 S CB -0.157 63.165 63.200 0.204 0.000 0.859 8 S HN 0.173 nan 8.310 nan 0.000 0.453 9 L N 1.015 122.419 121.223 0.302 0.000 2.083 9 L HA -0.075 4.264 4.340 -0.001 0.000 0.209 9 L C 2.768 179.899 176.870 0.434 0.000 1.083 9 L CA 1.741 56.819 54.840 0.395 0.000 0.752 9 L CB -0.474 41.723 42.059 0.231 0.000 0.899 9 L HN 0.387 nan 8.230 nan 0.000 0.433 10 E N -0.487 119.862 120.200 0.248 0.000 2.152 10 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 10 E C 2.251 178.911 176.600 0.101 0.000 0.983 10 E CA 1.352 57.848 56.400 0.160 0.000 0.818 10 E CB -0.060 29.697 29.700 0.095 0.000 0.758 10 E HN 0.213 nan 8.360 nan 0.000 0.467 11 S N -1.085 114.667 115.700 0.087 0.000 2.368 11 S HA -0.131 4.339 4.470 -0.001 0.000 0.225 11 S C 1.624 176.181 174.600 -0.072 0.000 1.030 11 S CA 1.337 59.513 58.200 -0.040 0.000 0.999 11 S CB -0.489 62.650 63.200 -0.101 0.000 0.844 11 S HN 0.555 nan 8.310 nan 0.000 0.459 12 W N 1.345 122.671 121.300 0.044 0.000 2.388 12 W HA 0.124 4.784 4.660 -0.001 0.000 0.294 12 W C 2.230 178.709 176.519 -0.067 0.000 1.212 12 W CA 0.327 57.715 57.345 0.073 0.000 1.271 12 W CB -0.319 29.320 29.460 0.299 0.000 1.126 12 W HN 0.266 nan 8.180 nan 0.000 0.535 13 L N 0.285 121.563 121.223 0.091 0.000 2.056 13 L HA -0.255 4.084 4.340 -0.001 0.000 0.207 13 L C 2.016 178.768 176.870 -0.196 0.000 1.078 13 L CA 1.448 56.135 54.840 -0.255 0.000 0.749 13 L CB -0.702 41.197 42.059 -0.266 0.000 0.901 13 L HN -0.014 nan 8.230 nan 0.000 0.433 14 N N 0.172 118.791 118.700 -0.135 0.000 2.037 14 N HA -0.225 4.514 4.740 -0.001 0.000 0.196 14 N C 1.729 177.100 175.510 -0.232 0.000 1.034 14 N CA 1.299 54.253 53.050 -0.160 0.000 0.861 14 N CB -0.141 38.265 38.487 -0.135 0.000 1.039 14 N HN 0.156 nan 8.380 nan 0.000 0.427 15 K N 0.459 120.669 120.400 -0.316 0.000 2.009 15 K HA -0.009 4.311 4.320 -0.001 0.000 0.210 15 K C 1.844 178.223 176.600 -0.369 0.000 1.049 15 K CA 1.262 57.225 56.287 -0.540 0.000 0.929 15 K CB -0.512 31.367 32.500 -1.036 0.000 0.714 15 K HN 0.222 nan 8.250 nan 0.000 0.440 16 A N 1.020 123.714 122.820 -0.210 0.000 2.168 16 A HA -0.078 4.242 4.320 -0.001 0.000 0.215 16 A C 1.731 179.149 177.584 -0.276 0.000 1.152 16 A CA 1.818 53.769 52.037 -0.144 0.000 0.716 16 A CB -0.359 18.565 19.000 -0.126 0.000 0.794 16 A HN 0.487 nan 8.150 nan 0.000 0.465 17 T N -3.787 110.591 114.554 -0.293 0.000 3.170 17 T HA 0.183 4.532 4.350 -0.001 0.000 0.288 17 T C 0.132 174.640 174.700 -0.319 0.000 0.992 17 T CA -0.206 61.683 62.100 -0.351 0.000 0.909 17 T CB -0.978 67.712 68.868 -0.296 0.000 1.133 17 T HN 0.420 nan 8.240 nan 0.000 0.530 18 N N 2.606 121.155 118.700 -0.251 0.000 2.411 18 N HA 0.057 4.796 4.740 -0.001 0.000 0.265 18 N C -1.892 173.530 175.510 -0.146 0.000 1.266 18 N CA -1.289 51.660 53.050 -0.167 0.000 0.889 18 N CB 1.017 39.425 38.487 -0.131 0.000 1.069 18 N HN 0.027 nan 8.380 nan 0.000 0.476 19 P HA -0.085 nan 4.420 nan 0.000 0.239 19 P C 0.721 178.200 177.300 0.298 0.000 1.184 19 P CA 0.673 63.851 63.100 0.129 0.000 0.760 19 P CB 0.183 31.956 31.700 0.122 0.000 0.884 20 S N -2.829 112.961 115.700 0.150 0.000 2.478 20 S HA 0.032 4.502 4.470 -0.001 0.000 0.222 20 S C 1.019 175.735 174.600 0.193 0.000 1.008 20 S CA -0.204 58.082 58.200 0.143 0.000 0.928 20 S CB -0.998 62.242 63.200 0.066 0.000 0.781 20 S HN 0.004 nan 8.310 nan 0.000 0.518 21 N N 3.297 122.127 118.700 0.216 0.000 2.294 21 N HA -0.006 4.734 4.740 -0.001 0.000 0.263 21 N C 1.205 176.934 175.510 0.365 0.000 1.281 21 N CA 0.335 53.532 53.050 0.245 0.000 0.846 21 N CB 0.499 39.080 38.487 0.157 0.000 1.061 21 N HN 0.634 nan 8.380 nan 0.000 0.478 22 R N 1.591 122.219 120.500 0.214 0.000 2.081 22 R HA -0.057 4.282 4.340 -0.001 0.000 0.235 22 R C 0.334 176.744 176.300 0.183 0.000 1.131 22 R CA 1.112 57.299 56.100 0.145 0.000 0.960 22 R CB 0.029 30.388 30.300 0.097 0.000 0.856 22 R HN 0.489 nan 8.270 nan 0.000 0.436 23 Q N -0.233 119.733 119.800 0.277 0.000 2.832 23 Q HA 0.228 4.568 4.340 -0.001 0.000 0.331 23 Q C -1.358 174.817 176.000 0.292 0.000 0.833 23 Q CA -0.818 55.194 55.803 0.348 0.000 0.794 23 Q CB 0.942 29.806 28.738 0.211 0.000 1.387 23 Q HN 0.056 nan 8.270 nan 0.000 0.508 24 E N 1.898 122.213 120.200 0.191 0.000 2.351 24 E HA 0.065 4.415 4.350 -0.001 0.000 0.266 24 E C -0.583 175.884 176.600 -0.222 0.000 1.031 24 E CA 0.310 56.616 56.400 -0.156 0.000 0.911 24 E CB 0.296 29.784 29.700 -0.352 0.000 0.986 24 E HN 0.230 nan 8.360 nan 0.000 0.446 25 D N 3.635 123.903 120.400 -0.220 0.000 2.456 25 D HA 0.026 4.665 4.640 -0.001 0.000 0.219 25 D C -0.206 176.001 176.300 -0.155 0.000 1.126 25 D CA -0.416 53.546 54.000 -0.063 0.000 0.890 25 D CB 0.243 41.116 40.800 0.122 0.000 1.025 25 D HN 0.554 nan 8.370 nan 0.000 0.511 26 W N 2.425 123.756 121.300 0.052 0.000 2.595 26 W HA -0.002 4.658 4.660 -0.001 0.000 0.257 26 W C 2.172 178.698 176.519 0.012 0.000 1.267 26 W CA -0.153 57.215 57.345 0.038 0.000 1.300 26 W CB 0.108 29.583 29.460 0.025 0.000 1.120 26 W HN 0.502 nan 8.180 nan 0.000 0.618 27 E N -0.306 119.953 120.200 0.099 0.000 2.150 27 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 27 E C 1.337 177.906 176.600 -0.052 0.000 0.985 27 E CA 1.267 57.634 56.400 -0.054 0.000 0.814 27 E CB -0.210 29.335 29.700 -0.259 0.000 0.752 27 E HN 0.334 nan 8.360 nan 0.000 0.466 28 Y N 0.087 120.484 120.300 0.163 0.000 2.436 28 Y HA 0.095 4.645 4.550 -0.001 0.000 0.288 28 Y C 2.118 178.118 175.900 0.166 0.000 1.112 28 Y CA 0.219 58.457 58.100 0.231 0.000 1.220 28 Y CB -0.070 38.467 38.460 0.129 0.000 1.073 28 Y HN 0.003 nan 8.280 nan 0.000 0.552 29 I N -0.401 120.265 120.570 0.160 0.000 2.113 29 I HA -0.302 3.868 4.170 -0.001 0.000 0.238 29 I C 1.873 178.091 176.117 0.169 0.000 1.070 29 I CA 1.209 62.542 61.300 0.056 0.000 1.332 29 I CB -0.370 37.505 38.000 -0.209 0.000 1.044 29 I HN 0.120 nan 8.210 nan 0.000 0.402 30 I N 1.018 121.709 120.570 0.202 0.000 2.315 30 I HA -0.160 4.010 4.170 -0.001 0.000 0.248 30 I C 2.717 178.834 176.117 -0.001 0.000 1.117 30 I CA 1.631 63.007 61.300 0.127 0.000 1.404 30 I CB -2.137 35.944 38.000 0.135 0.000 1.071 30 I HN 0.253 nan 8.210 nan 0.000 0.419 31 G N 0.287 109.084 108.800 -0.004 0.000 2.462 31 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.220 31 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.220 31 G C 1.682 176.226 174.900 -0.594 0.000 1.121 31 G CA 0.350 45.277 45.100 -0.289 0.000 0.758 31 G HN 0.345 nan 8.290 nan 0.000 0.559 32 F N 1.102 120.819 119.950 -0.387 0.000 2.206 32 F HA -0.041 4.486 4.527 -0.001 0.000 0.298 32 F C 2.582 178.183 175.800 -0.331 0.000 1.090 32 F CA 0.930 58.715 58.000 -0.359 0.000 1.323 32 F CB -0.341 38.607 39.000 -0.087 0.000 1.028 32 F HN 0.183 nan 8.300 nan 0.000 0.492 33 C N 0.714 119.871 119.300 -0.238 0.000 2.440 33 C HA -0.150 4.310 4.460 -0.001 0.000 0.278 33 C C 2.485 177.255 174.990 -0.367 0.000 1.295 33 C CA 1.024 59.840 59.018 -0.337 0.000 1.738 33 C CB -1.071 26.558 27.740 -0.185 0.000 1.987 33 C HN 0.477 nan 8.230 nan 0.000 0.492 34 D N 0.475 120.678 120.400 -0.327 0.000 2.117 34 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 34 D C 2.271 178.363 176.300 -0.347 0.000 0.987 34 D CA 1.164 54.987 54.000 -0.295 0.000 0.829 34 D CB -0.521 40.124 40.800 -0.258 0.000 0.961 34 D HN 0.484 nan 8.370 nan 0.000 0.460 35 Q N 0.458 119.958 119.800 -0.501 0.000 2.124 35 Q HA -0.058 4.282 4.340 -0.001 0.000 0.202 35 Q C 2.570 178.341 176.000 -0.382 0.000 0.977 35 Q CA 0.538 56.064 55.803 -0.463 0.000 0.850 35 Q CB -0.306 28.040 28.738 -0.654 0.000 0.901 35 Q HN 0.452 nan 8.270 nan 0.000 0.429 36 I N 1.182 121.460 120.570 -0.486 0.000 2.315 36 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 36 I C 1.509 177.470 176.117 -0.259 0.000 1.117 36 I CA 0.747 61.808 61.300 -0.399 0.000 1.404 36 I CB -0.287 37.404 38.000 -0.514 0.000 1.071 36 I HN 0.148 nan 8.210 nan 0.000 0.419 37 N N 0.855 119.402 118.700 -0.255 0.000 2.381 37 N HA -0.105 4.635 4.740 -0.001 0.000 0.182 37 N C 1.563 176.987 175.510 -0.144 0.000 1.025 37 N CA 0.921 53.860 53.050 -0.184 0.000 0.888 37 N CB -0.052 38.329 38.487 -0.176 0.000 0.965 37 N HN 0.364 nan 8.380 nan 0.000 0.438 38 K N 0.419 120.729 120.400 -0.150 0.000 2.334 38 K HA 0.127 4.446 4.320 -0.001 0.000 0.195 38 K C 0.166 176.710 176.600 -0.093 0.000 1.045 38 K CA 0.217 56.438 56.287 -0.109 0.000 1.004 38 K CB 0.449 32.887 32.500 -0.103 0.000 0.837 38 K HN 0.127 nan 8.250 nan 0.000 0.510 39 E N 1.812 121.945 120.200 -0.111 0.000 2.289 39 E HA -0.000 4.349 4.350 -0.001 0.000 0.278 39 E C 1.068 177.625 176.600 -0.072 0.000 1.032 39 E CA -0.171 56.178 56.400 -0.085 0.000 0.854 39 E CB 1.430 31.073 29.700 -0.094 0.000 1.046 39 E HN -0.085 nan 8.360 nan 0.000 0.409 40 L N 3.491 124.683 121.223 -0.052 0.000 2.042 40 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 40 L C 0.823 177.666 176.870 -0.045 0.000 1.076 40 L CA 2.060 56.872 54.840 -0.045 0.000 0.749 40 L CB 0.051 42.089 42.059 -0.034 0.000 0.893 40 L HN 0.412 nan 8.230 nan 0.000 0.432 41 E N -1.242 118.933 120.200 -0.041 0.000 2.609 41 E HA 0.248 4.598 4.350 -0.001 0.000 0.208 41 E C 1.604 178.179 176.600 -0.042 0.000 1.013 41 E CA 0.540 56.918 56.400 -0.036 0.000 1.093 41 E CB -0.093 29.593 29.700 -0.023 0.000 1.129 41 E HN 0.386 nan 8.360 nan 0.000 0.450 42 G N 2.206 110.968 108.800 -0.064 0.000 2.446 42 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 42 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 42 G C -0.798 174.073 174.900 -0.049 0.000 1.168 42 G CA 0.530 45.574 45.100 -0.094 0.000 0.771 42 G HN 0.288 nan 8.290 nan 0.000 0.551 43 P HA -0.053 nan 4.420 nan 0.000 0.216 43 P C 1.793 179.063 177.300 -0.050 0.000 1.153 43 P CA 1.259 64.382 63.100 0.038 0.000 0.848 43 P CB 0.014 31.705 31.700 -0.016 0.000 0.787 44 Q N -0.722 119.046 119.800 -0.054 0.000 2.050 44 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 44 Q C 2.188 178.184 176.000 -0.007 0.000 0.980 44 Q CA 1.441 57.216 55.803 -0.047 0.000 0.840 44 Q CB -0.987 27.731 28.738 -0.033 0.000 0.898 44 Q HN 0.249 nan 8.270 nan 0.000 0.424 45 I N 0.179 120.756 120.570 0.012 0.000 2.113 45 I HA -0.299 3.871 4.170 -0.001 0.000 0.238 45 I C 2.304 178.480 176.117 0.098 0.000 1.070 45 I CA 0.967 62.295 61.300 0.047 0.000 1.332 45 I CB -0.681 37.343 38.000 0.040 0.000 1.044 45 I HN 0.220 nan 8.210 nan 0.000 0.402 46 A N 1.036 123.924 122.820 0.112 0.000 1.896 46 A HA -0.272 4.048 4.320 -0.001 0.000 0.220 46 A C 2.429 180.166 177.584 0.255 0.000 1.206 46 A CA 3.034 55.224 52.037 0.254 0.000 0.647 46 A CB -1.451 17.663 19.000 0.189 0.000 0.828 46 A HN 0.441 nan 8.150 nan 0.000 0.455 47 V N -2.324 117.641 119.914 0.086 0.000 2.407 47 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 47 V C 2.222 178.409 176.094 0.156 0.000 1.055 47 V CA 2.114 64.363 62.300 -0.084 0.000 1.049 47 V CB -0.966 30.545 31.823 -0.519 0.000 0.662 47 V HN 0.531 nan 8.190 nan 0.000 0.455 48 R N -0.523 120.068 120.500 0.153 0.000 2.075 48 R HA 0.014 4.354 4.340 -0.001 0.000 0.232 48 R C 2.277 178.700 176.300 0.205 0.000 1.126 48 R CA 1.478 57.689 56.100 0.186 0.000 0.963 48 R CB -0.529 29.837 30.300 0.111 0.000 0.858 48 R HN 0.402 nan 8.270 nan 0.000 0.435 49 L N 0.852 122.192 121.223 0.196 0.000 2.017 49 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 49 L C 2.312 179.312 176.870 0.216 0.000 1.073 49 L CA 1.517 56.477 54.840 0.201 0.000 0.745 49 L CB -0.815 41.378 42.059 0.223 0.000 0.894 49 L HN 0.135 nan 8.230 nan 0.000 0.432 50 L N -1.155 120.212 121.223 0.241 0.000 2.017 50 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 50 L C 2.640 179.682 176.870 0.287 0.000 1.073 50 L CA 1.323 56.300 54.840 0.229 0.000 0.745 50 L CB -0.758 41.470 42.059 0.282 0.000 0.894 50 L HN 0.283 nan 8.230 nan 0.000 0.432 51 A N -0.768 122.302 122.820 0.417 0.000 1.917 51 A HA -0.331 3.988 4.320 -0.001 0.000 0.219 51 A C 2.090 179.800 177.584 0.209 0.000 1.182 51 A CA 2.230 54.475 52.037 0.348 0.000 0.633 51 A CB -0.862 18.350 19.000 0.354 0.000 0.819 51 A HN 0.512 nan 8.150 nan 0.000 0.448 52 H N -0.201 118.940 119.070 0.118 0.000 2.326 52 H HA -0.009 4.547 4.556 -0.001 0.000 0.301 52 H C 2.015 177.370 175.328 0.045 0.000 1.081 52 H CA 1.870 57.959 56.048 0.069 0.000 1.334 52 H CB 0.078 29.877 29.762 0.062 0.000 1.385 52 H HN 0.267 nan 8.280 nan 0.000 0.504 53 K N 0.264 120.695 120.400 0.052 0.000 2.057 53 K HA -0.094 4.226 4.320 -0.001 0.000 0.207 53 K C 2.351 178.921 176.600 -0.050 0.000 1.049 53 K CA 1.258 57.524 56.287 -0.036 0.000 0.931 53 K CB -0.318 32.163 32.500 -0.033 0.000 0.714 53 K HN 0.416 nan 8.250 nan 0.000 0.440 54 I N 1.383 121.958 120.570 0.009 0.000 2.361 54 I HA -0.259 3.911 4.170 -0.001 0.000 0.251 54 I C 1.759 177.863 176.117 -0.022 0.000 1.133 54 I CA 1.236 62.545 61.300 0.015 0.000 1.413 54 I CB -0.246 37.801 38.000 0.079 0.000 1.073 54 I HN 0.194 nan 8.210 nan 0.000 0.424 55 Q N 0.323 120.088 119.800 -0.057 0.000 2.373 55 Q HA 0.064 4.404 4.340 -0.001 0.000 0.206 55 Q C 0.837 176.763 176.000 -0.122 0.000 0.942 55 Q CA -0.157 55.597 55.803 -0.081 0.000 0.953 55 Q CB 0.147 28.834 28.738 -0.085 0.000 1.022 55 Q HN 0.305 nan 8.270 nan 0.000 0.502 56 S N 1.889 117.514 115.700 -0.126 0.000 2.568 56 S HA 0.066 4.535 4.470 -0.001 0.000 0.282 56 S C -1.299 173.268 174.600 -0.056 0.000 1.338 56 S CA -1.260 56.871 58.200 -0.115 0.000 1.045 56 S CB 0.710 63.855 63.200 -0.092 0.000 0.873 56 S HN 0.129 nan 8.310 nan 0.000 0.516 57 P HA 0.007 nan 4.420 nan 0.000 0.236 57 P C -0.024 177.279 177.300 0.004 0.000 1.177 57 P CA 0.388 63.480 63.100 -0.014 0.000 0.773 57 P CB 0.168 31.863 31.700 -0.010 0.000 0.878 58 Q N 1.193 120.996 119.800 0.004 0.000 2.322 58 Q HA 0.072 4.411 4.340 -0.001 0.000 0.256 58 Q C 1.116 177.149 176.000 0.055 0.000 0.960 58 Q CA 0.040 55.862 55.803 0.032 0.000 0.934 58 Q CB 1.030 29.786 28.738 0.029 0.000 1.200 58 Q HN 0.220 nan 8.270 nan 0.000 0.435 59 E N 4.489 124.737 120.200 0.081 0.000 2.048 59 E HA -0.238 4.112 4.350 -0.001 0.000 0.202 59 E C 1.216 177.939 176.600 0.206 0.000 1.021 59 E CA 1.474 57.943 56.400 0.115 0.000 0.825 59 E CB -0.101 29.662 29.700 0.105 0.000 0.756 59 E HN 0.823 nan 8.360 nan 0.000 0.454 60 W N 1.425 122.715 121.300 -0.017 0.000 2.350 60 W HA -0.233 4.427 4.660 -0.001 0.000 0.289 60 W C 2.064 178.565 176.519 -0.029 0.000 1.215 60 W CA 1.340 58.672 57.345 -0.020 0.000 1.236 60 W CB 0.057 29.505 29.460 -0.020 0.000 1.130 60 W HN 0.251 nan 8.180 nan 0.000 0.541 61 E N 0.412 120.597 120.200 -0.024 0.000 2.047 61 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 61 E C 2.304 178.808 176.600 -0.161 0.000 0.987 61 E CA 1.471 57.760 56.400 -0.185 0.000 0.799 61 E CB -0.401 29.242 29.700 -0.096 0.000 0.752 61 E HN 0.166 nan 8.360 nan 0.000 0.449 62 A N 0.962 123.745 122.820 -0.062 0.000 1.902 62 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 62 A C 2.101 179.663 177.584 -0.038 0.000 1.181 62 A CA 1.014 53.027 52.037 -0.040 0.000 0.623 62 A CB -0.561 18.437 19.000 -0.002 0.000 0.818 62 A HN 0.319 nan 8.150 nan 0.000 0.443 63 L N -0.072 121.148 121.223 -0.005 0.000 2.017 63 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 63 L C 2.648 179.454 176.870 -0.106 0.000 1.073 63 L CA 2.058 56.913 54.840 0.026 0.000 0.745 63 L CB -1.395 40.791 42.059 0.211 0.000 0.894 63 L HN 0.504 nan 8.230 nan 0.000 0.432 64 Q N -1.400 118.188 119.800 -0.352 0.000 2.170 64 Q HA -0.154 4.185 4.340 -0.001 0.000 0.203 64 Q C 2.229 178.059 176.000 -0.284 0.000 0.976 64 Q CA 1.433 56.951 55.803 -0.475 0.000 0.858 64 Q CB -0.188 28.069 28.738 -0.803 0.000 0.907 64 Q HN 0.565 nan 8.270 nan 0.000 0.433 65 A N 0.819 123.514 122.820 -0.209 0.000 1.902 65 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 65 A C 2.012 179.581 177.584 -0.025 0.000 1.181 65 A CA 1.052 53.014 52.037 -0.125 0.000 0.623 65 A CB -0.584 18.371 19.000 -0.074 0.000 0.818 65 A HN 0.298 nan 8.150 nan 0.000 0.443 66 L N -0.849 120.378 121.223 0.006 0.000 2.201 66 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 66 L C 2.658 179.583 176.870 0.092 0.000 1.105 66 L CA 1.526 56.416 54.840 0.084 0.000 0.775 66 L CB -0.538 41.565 42.059 0.072 0.000 0.913 66 L HN 0.339 nan 8.230 nan 0.000 0.440 67 T N -0.946 113.618 114.554 0.017 0.000 2.812 67 T HA -0.105 4.244 4.350 -0.001 0.000 0.264 67 T C 2.001 176.718 174.700 0.029 0.000 1.042 67 T CA 1.018 63.137 62.100 0.031 0.000 1.140 67 T CB -0.009 68.815 68.868 -0.073 0.000 0.870 67 T HN 0.032 nan 8.240 nan 0.000 0.445 68 V N 1.918 121.797 119.914 -0.059 0.000 2.343 68 V HA -0.114 4.006 4.120 -0.001 0.000 0.247 68 V C 2.415 178.562 176.094 0.087 0.000 1.051 68 V CA 1.288 63.563 62.300 -0.041 0.000 1.036 68 V CB -0.680 31.034 31.823 -0.181 0.000 0.654 68 V HN 0.346 nan 8.190 nan 0.000 0.451 69 L N 0.458 121.768 121.223 0.146 0.000 2.079 69 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 69 L C 2.351 179.408 176.870 0.311 0.000 1.081 69 L CA 2.384 57.392 54.840 0.280 0.000 0.752 69 L CB -0.745 41.541 42.059 0.377 0.000 0.896 69 L HN 0.485 nan 8.230 nan 0.000 0.433 70 E N -0.654 119.718 120.200 0.287 0.000 2.047 70 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 70 E C 2.146 178.885 176.600 0.231 0.000 0.987 70 E CA 1.098 57.684 56.400 0.310 0.000 0.799 70 E CB -0.223 29.638 29.700 0.268 0.000 0.752 70 E HN 0.602 nan 8.360 nan 0.000 0.449 71 A N 0.876 123.820 122.820 0.207 0.000 1.908 71 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 71 A C 1.633 179.237 177.584 0.033 0.000 1.181 71 A CA 1.183 53.329 52.037 0.182 0.000 0.627 71 A CB -0.920 18.234 19.000 0.256 0.000 0.818 71 A HN 0.451 nan 8.150 nan 0.000 0.445 75 N N 0.169 118.839 118.700 -0.051 0.000 2.159 75 N HA 0.188 4.928 4.740 -0.001 0.000 0.217 75 N C 0.044 175.447 175.510 -0.177 0.000 1.223 75 N CA 0.247 53.237 53.050 -0.100 0.000 0.896 75 N CB 1.167 39.601 38.487 -0.089 0.000 1.064 75 N HN 0.236 nan 8.380 nan 0.000 0.518 76 C N 0.650 119.802 119.300 -0.246 0.000 3.243 76 C HA 0.498 4.957 4.460 -0.001 0.000 0.286 76 C C 1.427 176.276 174.990 -0.236 0.000 1.373 76 C CA -0.313 58.537 59.018 -0.280 0.000 1.749 76 C CB -0.719 26.726 27.740 -0.492 0.000 2.313 76 C HN 0.523 nan 8.230 nan 0.000 0.644 77 G N 1.329 109.950 108.800 -0.299 0.000 2.749 77 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.242 77 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.242 77 G C 0.825 175.324 174.900 -0.669 0.000 1.364 77 G CA 0.332 45.204 45.100 -0.380 0.000 0.888 77 G HN 0.425 nan 8.290 nan 0.000 0.566 78 R N 0.815 121.081 120.500 -0.391 0.000 2.103 78 R HA -0.199 4.140 4.340 -0.001 0.000 0.242 78 R C 2.923 179.107 176.300 -0.192 0.000 1.142 78 R CA 2.277 58.238 56.100 -0.232 0.000 0.960 78 R CB -0.425 29.835 30.300 -0.067 0.000 0.858 78 R HN 0.748 nan 8.270 nan 0.000 0.439 79 R N -0.891 119.514 120.500 -0.158 0.000 2.117 79 R HA -0.202 4.138 4.340 -0.001 0.000 0.243 79 R C 2.062 178.295 176.300 -0.112 0.000 1.143 79 R CA 1.847 57.879 56.100 -0.112 0.000 0.968 79 R CB -0.946 29.302 30.300 -0.088 0.000 0.863 79 R HN 0.283 nan 8.270 nan 0.000 0.444 80 F N 1.884 121.662 119.950 -0.286 0.000 2.149 80 F HA -0.036 4.490 4.527 -0.001 0.000 0.294 80 F C 2.272 177.946 175.800 -0.211 0.000 1.095 80 F CA 1.259 59.102 58.000 -0.262 0.000 1.276 80 F CB -0.236 38.595 39.000 -0.281 0.000 1.023 80 F HN -0.042 nan 8.300 nan 0.000 0.480 81 H N 0.284 119.252 119.070 -0.170 0.000 2.353 81 H HA -0.185 4.370 4.556 -0.001 0.000 0.298 81 H C 1.900 177.027 175.328 -0.335 0.000 1.103 81 H CA 1.777 57.650 56.048 -0.290 0.000 1.293 81 H CB -1.358 28.296 29.762 -0.179 0.000 1.372 81 H HN 0.441 nan 8.280 nan 0.000 0.501 82 N N 0.288 118.911 118.700 -0.128 0.000 2.289 82 N HA -0.121 4.618 4.740 -0.001 0.000 0.184 82 N C 1.488 176.867 175.510 -0.217 0.000 1.016 82 N CA 0.538 53.496 53.050 -0.152 0.000 0.872 82 N CB 0.197 38.616 38.487 -0.114 0.000 0.973 82 N HN 0.359 nan 8.380 nan 0.000 0.433 83 E N 0.394 120.397 120.200 -0.328 0.000 2.170 83 E HA -0.004 4.345 4.350 -0.001 0.000 0.191 83 E C 2.094 178.459 176.600 -0.391 0.000 0.981 83 E CA 0.389 56.582 56.400 -0.344 0.000 0.830 83 E CB -0.075 29.382 29.700 -0.406 0.000 0.775 83 E HN 0.156 nan 8.360 nan 0.000 0.470 84 V N 0.818 120.384 119.914 -0.580 0.000 2.667 84 V HA -0.088 4.032 4.120 -0.001 0.000 0.252 84 V C 1.993 178.022 176.094 -0.109 0.000 1.065 84 V CA 1.705 63.709 62.300 -0.494 0.000 1.083 84 V CB -0.567 30.808 31.823 -0.746 0.000 0.692 84 V HN 0.256 nan 8.190 nan 0.000 0.468 85 G N 0.013 108.699 108.800 -0.190 0.000 3.210 85 G HA2 0.040 3.999 3.960 -0.001 0.000 0.220 85 G HA3 0.040 3.999 3.960 -0.001 0.000 0.220 85 G C 0.470 175.248 174.900 -0.204 0.000 1.200 85 G CA -0.144 44.867 45.100 -0.148 0.000 0.834 85 G HN 0.404 nan 8.290 nan 0.000 0.524 86 K N -0.366 119.947 120.400 -0.145 0.000 2.207 86 K HA 0.393 4.713 4.320 -0.001 0.000 0.255 86 K C 0.044 176.596 176.600 -0.081 0.000 0.941 86 K CA -1.003 55.163 56.287 -0.202 0.000 0.825 86 K CB 1.471 33.916 32.500 -0.092 0.000 1.119 86 K HN -0.067 nan 8.250 nan 0.000 0.430 87 F N 1.243 121.222 119.950 0.049 0.000 2.269 87 F HA -0.089 4.438 4.527 -0.001 0.000 0.301 87 F C 2.364 178.179 175.800 0.025 0.000 1.082 87 F CA 0.964 58.982 58.000 0.030 0.000 1.360 87 F CB -0.442 38.567 39.000 0.015 0.000 1.041 87 F HN 0.603 nan 8.300 nan 0.000 0.512 88 R N -0.536 120.081 120.500 0.196 0.000 2.117 88 R HA -0.243 4.097 4.340 -0.001 0.000 0.243 88 R C 2.175 178.570 176.300 0.159 0.000 1.143 88 R CA 1.833 58.017 56.100 0.140 0.000 0.968 88 R CB -0.505 29.856 30.300 0.102 0.000 0.863 88 R HN 0.324 nan 8.270 nan 0.000 0.444 89 F N 0.278 120.249 119.950 0.034 0.000 2.274 89 F HA 0.124 4.651 4.527 -0.001 0.000 0.288 89 F C 1.649 177.495 175.800 0.078 0.000 1.069 89 F CA 0.614 58.634 58.000 0.033 0.000 1.343 89 F CB -0.255 38.732 39.000 -0.021 0.000 1.089 89 F HN -0.098 nan 8.300 nan 0.000 0.517 90 L N 0.713 121.904 121.223 -0.052 0.000 2.079 90 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 90 L C 2.000 178.802 176.870 -0.114 0.000 1.081 90 L CA 1.265 56.054 54.840 -0.084 0.000 0.752 90 L CB -1.000 41.177 42.059 0.197 0.000 0.896 90 L HN 0.191 nan 8.230 nan 0.000 0.433 91 N N -0.254 118.416 118.700 -0.050 0.000 2.289 91 N HA -0.150 4.590 4.740 -0.001 0.000 0.184 91 N C 1.741 177.136 175.510 -0.191 0.000 1.016 91 N CA 0.887 53.872 53.050 -0.110 0.000 0.872 91 N CB -0.117 38.323 38.487 -0.078 0.000 0.973 91 N HN 0.363 nan 8.380 nan 0.000 0.433 92 E N 0.668 120.738 120.200 -0.217 0.000 2.152 92 E HA 0.006 4.356 4.350 -0.001 0.000 0.192 92 E C 2.139 178.601 176.600 -0.230 0.000 0.983 92 E CA 0.254 56.529 56.400 -0.209 0.000 0.818 92 E CB -0.112 29.479 29.700 -0.181 0.000 0.758 92 E HN 0.406 nan 8.360 nan 0.000 0.467 93 L N 0.249 121.284 121.223 -0.313 0.000 2.131 93 L HA -0.030 4.310 4.340 -0.001 0.000 0.206 93 L C 2.438 179.233 176.870 -0.126 0.000 1.087 93 L CA 0.561 55.276 54.840 -0.208 0.000 0.767 93 L CB -0.312 41.624 42.059 -0.205 0.000 0.917 93 L HN 0.067 nan 8.230 nan 0.000 0.441 94 I N 0.030 120.517 120.570 -0.138 0.000 2.264 94 I HA -0.308 3.862 4.170 -0.001 0.000 0.248 94 I C 2.420 178.452 176.117 -0.141 0.000 1.111 94 I CA 1.390 62.619 61.300 -0.118 0.000 1.382 94 I CB -0.265 37.653 38.000 -0.137 0.000 1.060 94 I HN 0.218 nan 8.210 nan 0.000 0.418 95 K N 0.282 120.553 120.400 -0.214 0.000 2.147 95 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 95 K C 2.052 178.647 176.600 -0.008 0.000 1.049 95 K CA 1.078 57.256 56.287 -0.182 0.000 0.936 95 K CB -0.141 32.242 32.500 -0.196 0.000 0.722 95 K HN 0.170 nan 8.250 nan 0.000 0.446 96 V N 1.215 121.109 119.914 -0.033 0.000 2.407 96 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 96 V C 2.221 178.322 176.094 0.013 0.000 1.055 96 V CA 1.879 64.177 62.300 -0.005 0.000 1.049 96 V CB -0.312 31.500 31.823 -0.019 0.000 0.662 96 V HN 0.273 nan 8.190 nan 0.000 0.455 97 V N -3.195 116.723 119.914 0.007 0.000 3.307 97 V HA 0.225 4.345 4.120 -0.001 0.000 0.253 97 V C 1.175 177.291 176.094 0.036 0.000 1.149 97 V CA 0.678 62.988 62.300 0.016 0.000 1.112 97 V CB 0.318 32.144 31.823 0.006 0.000 0.777 97 V HN 0.346 nan 8.190 nan 0.000 0.464 98 S N 1.490 117.231 115.700 0.068 0.000 2.499 98 S HA 0.408 4.878 4.470 -0.001 0.000 0.275 98 S C -1.293 173.386 174.600 0.132 0.000 1.257 98 S CA -0.895 57.376 58.200 0.119 0.000 1.050 98 S CB 1.247 64.579 63.200 0.220 0.000 0.937 98 S HN 0.270 nan 8.310 nan 0.000 0.490 99 P HA -0.068 nan 4.420 nan 0.000 0.220 99 P C 1.029 178.322 177.300 -0.011 0.000 1.148 99 P CA 0.817 63.933 63.100 0.027 0.000 0.803 99 P CB 0.140 31.844 31.700 0.006 0.000 0.782 100 K N -2.125 118.254 120.400 -0.034 0.000 2.515 100 K HA -0.110 4.210 4.320 -0.001 0.000 0.196 100 K C 0.301 176.581 176.600 -0.534 0.000 1.038 100 K CA 1.006 57.141 56.287 -0.253 0.000 0.967 100 K CB -0.000 32.322 32.500 -0.297 0.000 0.780 100 K HN 0.155 nan 8.250 nan 0.000 0.483 101 Y N -1.160 119.134 120.300 -0.011 0.000 2.851 101 Y HA 0.151 4.701 4.550 -0.001 0.000 0.227 101 Y C 1.440 177.335 175.900 -0.008 0.000 1.808 101 Y CA -0.712 57.383 58.100 -0.009 0.000 1.167 101 Y CB 0.061 38.515 38.460 -0.010 0.000 1.215 101 Y HN -0.329 nan 8.280 nan 0.000 0.533 102 L N 0.541 121.880 121.223 0.194 0.000 2.395 102 L HA 0.039 4.378 4.340 -0.001 0.000 0.218 102 L C 2.299 179.205 176.870 0.060 0.000 1.130 102 L CA 0.922 55.815 54.840 0.088 0.000 0.826 102 L CB -1.056 41.040 42.059 0.062 0.000 0.941 102 L HN 0.795 nan 8.230 nan 0.000 0.451 103 G N 0.821 109.666 108.800 0.076 0.000 2.728 103 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.224 103 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.224 103 G C 1.140 176.056 174.900 0.027 0.000 1.123 103 G CA 1.582 46.711 45.100 0.049 0.000 0.755 103 G HN 0.387 nan 8.290 nan 0.000 0.622 104 D N -0.129 120.283 120.400 0.020 0.000 2.317 104 D HA 0.014 4.654 4.640 -0.001 0.000 0.211 104 D C 2.016 178.321 176.300 0.009 0.000 0.966 104 D CA 0.445 54.450 54.000 0.009 0.000 0.876 104 D CB 0.040 40.841 40.800 0.001 0.000 0.927 104 D HN 0.325 nan 8.370 nan 0.000 0.519 105 R N 0.461 120.969 120.500 0.013 0.000 2.696 105 R HA 0.261 4.601 4.340 -0.001 0.000 0.355 105 R C -0.636 175.672 176.300 0.013 0.000 1.138 105 R CA -0.088 56.019 56.100 0.011 0.000 1.059 105 R CB 1.310 31.616 30.300 0.010 0.000 1.380 105 R HN -0.119 nan 8.270 nan 0.000 0.578 106 V N 1.401 121.323 119.914 0.015 0.000 2.487 106 V HA 0.161 4.281 4.120 -0.001 0.000 0.298 106 V C 0.478 176.582 176.094 0.017 0.000 1.028 106 V CA -0.929 61.381 62.300 0.016 0.000 0.860 106 V CB 1.922 33.754 31.823 0.016 0.000 0.991 106 V HN 0.403 nan 8.190 nan 0.000 0.427 107 S N 2.712 118.425 115.700 0.021 0.000 2.563 107 S HA 0.015 4.485 4.470 -0.001 0.000 0.269 107 S C 1.005 175.617 174.600 0.020 0.000 1.364 107 S CA 0.386 58.598 58.200 0.021 0.000 1.010 107 S CB 0.808 64.025 63.200 0.029 0.000 0.877 107 S HN 0.821 nan 8.310 nan 0.000 0.549 108 E N 1.000 121.211 120.200 0.017 0.000 2.152 108 E HA -0.035 4.315 4.350 -0.001 0.000 0.192 108 E C 1.804 178.416 176.600 0.019 0.000 0.983 108 E CA 1.371 57.779 56.400 0.015 0.000 0.818 108 E CB -0.215 29.491 29.700 0.010 0.000 0.758 108 E HN 0.720 nan 8.360 nan 0.000 0.467 109 K N -0.300 120.116 120.400 0.026 0.000 2.009 109 K HA -0.144 4.176 4.320 -0.001 0.000 0.210 109 K C 2.071 178.694 176.600 0.038 0.000 1.049 109 K CA 1.692 58.000 56.287 0.035 0.000 0.929 109 K CB -0.329 32.200 32.500 0.048 0.000 0.714 109 K HN 0.037 nan 8.250 nan 0.000 0.440 110 V N 1.850 121.789 119.914 0.040 0.000 2.255 110 V HA -0.298 3.822 4.120 -0.001 0.000 0.247 110 V C 2.145 178.252 176.094 0.022 0.000 1.051 110 V CA 1.838 64.160 62.300 0.036 0.000 1.018 110 V CB -0.433 31.410 31.823 0.033 0.000 0.641 110 V HN 0.330 nan 8.190 nan 0.000 0.445 111 K N 0.251 120.662 120.400 0.018 0.000 2.103 111 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 111 K C 2.257 178.862 176.600 0.008 0.000 1.048 111 K CA 2.011 58.304 56.287 0.011 0.000 0.930 111 K CB -0.518 31.989 32.500 0.011 0.000 0.716 111 K HN 0.762 nan 8.250 nan 0.000 0.444 112 T N -0.532 114.028 114.554 0.011 0.000 2.857 112 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 112 T C 1.909 176.610 174.700 0.001 0.000 1.048 112 T CA 1.043 63.147 62.100 0.007 0.000 1.139 112 T CB -0.030 68.843 68.868 0.009 0.000 0.874 112 T HN -0.031 nan 8.240 nan 0.000 0.455 113 K N 1.243 121.647 120.400 0.007 0.000 2.097 113 K HA 0.061 4.381 4.320 -0.001 0.000 0.206 113 K C 2.107 178.684 176.600 -0.038 0.000 1.049 113 K CA 1.119 57.406 56.287 -0.000 0.000 0.933 113 K CB -0.976 31.541 32.500 0.027 0.000 0.717 113 K HN 0.314 nan 8.250 nan 0.000 0.442 114 V N 1.073 120.969 119.914 -0.029 0.000 2.343 114 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 114 V C 2.204 178.241 176.094 -0.095 0.000 1.051 114 V CA 1.432 63.696 62.300 -0.060 0.000 1.036 114 V CB -0.446 31.363 31.823 -0.022 0.000 0.654 114 V HN 0.266 nan 8.190 nan 0.000 0.451 115 I N 0.145 120.696 120.570 -0.031 0.000 2.179 115 I HA -0.213 3.956 4.170 -0.001 0.000 0.242 115 I C 2.580 178.682 176.117 -0.026 0.000 1.088 115 I CA 1.739 63.055 61.300 0.027 0.000 1.357 115 I CB -1.264 36.773 38.000 0.061 0.000 1.051 115 I HN 0.515 nan 8.210 nan 0.000 0.409 116 E N 1.283 121.452 120.200 -0.051 0.000 2.085 116 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 116 E C 2.406 178.885 176.600 -0.202 0.000 0.994 116 E CA 1.242 57.606 56.400 -0.059 0.000 0.801 116 E CB -0.009 29.672 29.700 -0.033 0.000 0.743 116 E HN 0.451 nan 8.360 nan 0.000 0.453 117 L N 0.485 121.494 121.223 -0.358 0.000 2.027 117 L HA -0.186 4.154 4.340 -0.001 0.000 0.206 117 L C 2.773 178.860 176.870 -1.304 0.000 1.074 117 L CA 0.813 55.166 54.840 -0.813 0.000 0.745 117 L CB -0.440 41.122 42.059 -0.829 0.000 0.898 117 L HN 0.247 nan 8.230 nan 0.000 0.433 118 L N -1.364 119.355 121.223 -0.841 0.000 2.012 118 L HA -0.303 4.037 4.340 -0.001 0.000 0.210 118 L C 2.683 179.280 176.870 -0.454 0.000 1.073 118 L CA 1.569 56.103 54.840 -0.509 0.000 0.748 118 L CB -0.651 41.354 42.059 -0.091 0.000 0.891 118 L HN 0.226 nan 8.230 nan 0.000 0.431 119 Y N 0.057 119.962 120.300 -0.660 0.000 2.114 119 Y HA -0.313 4.236 4.550 -0.000 0.000 0.284 119 Y C 2.991 178.645 175.900 -0.409 0.000 1.143 119 Y CA 1.721 59.356 58.100 -0.775 0.000 1.135 119 Y CB -0.566 37.539 38.460 -0.592 0.000 0.980 119 Y HN 0.058 nan 8.280 nan 0.000 0.499 120 S N -0.476 114.989 115.700 -0.392 0.000 2.392 120 S HA -0.225 4.245 4.470 -0.001 0.000 0.232 120 S C 1.777 176.274 174.600 -0.171 0.000 1.041 120 S CA 1.711 59.726 58.200 -0.309 0.000 1.026 120 S CB -0.588 62.495 63.200 -0.195 0.000 0.845 120 S HN 0.674 nan 8.310 nan 0.000 0.465 121 W N 2.306 123.480 121.300 -0.209 0.000 2.402 121 W HA 0.097 4.757 4.660 -0.000 0.000 0.286 121 W C 1.748 178.133 176.519 -0.222 0.000 1.221 121 W CA 0.857 58.093 57.345 -0.181 0.000 1.257 121 W CB -2.043 27.352 29.460 -0.109 0.000 1.120 121 W HN 0.384 nan 8.180 nan 0.000 0.551 125 L N 2.285 123.463 121.223 -0.075 0.000 2.599 125 L HA 0.401 4.741 4.340 -0.001 0.000 0.241 125 L C -1.530 175.303 176.870 -0.062 0.000 1.207 125 L CA -1.385 53.388 54.840 -0.111 0.000 0.987 125 L CB 1.237 43.176 42.059 -0.201 0.000 1.318 125 L HN 0.184 nan 8.230 nan 0.000 0.458 126 P HA -0.165 nan 4.420 nan 0.000 0.221 126 P C 0.760 178.052 177.300 -0.014 0.000 1.150 126 P CA 0.980 64.068 63.100 -0.019 0.000 0.800 126 P CB 0.367 32.059 31.700 -0.013 0.000 0.787 127 E N 0.631 120.816 120.200 -0.025 0.000 2.511 127 E HA -0.076 4.273 4.350 -0.001 0.000 0.196 127 E C -0.001 176.579 176.600 -0.034 0.000 1.066 127 E CA 0.460 56.846 56.400 -0.022 0.000 0.871 127 E CB -0.421 29.267 29.700 -0.020 0.000 0.863 127 E HN 0.146 nan 8.360 nan 0.000 0.520 128 E N 0.451 120.625 120.200 -0.044 0.000 2.373 128 E HA 0.424 4.774 4.350 -0.001 0.000 0.233 128 E C 0.531 177.113 176.600 -0.031 0.000 1.035 128 E CA 0.129 56.493 56.400 -0.060 0.000 0.930 128 E CB 0.575 30.220 29.700 -0.092 0.000 1.278 128 E HN 0.211 nan 8.360 nan 0.000 0.452 129 A N 3.382 126.189 122.820 -0.021 0.000 1.892 129 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 129 A C 1.786 179.390 177.584 0.033 0.000 1.188 129 A CA 1.666 53.714 52.037 0.017 0.000 0.631 129 A CB -0.194 18.819 19.000 0.022 0.000 0.822 129 A HN 0.468 nan 8.150 nan 0.000 0.447 130 K N -0.555 119.811 120.400 -0.057 0.000 2.211 130 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 130 K C 1.695 178.345 176.600 0.083 0.000 1.047 130 K CA 1.413 57.636 56.287 -0.106 0.000 0.935 130 K CB -0.387 31.715 32.500 -0.664 0.000 0.728 130 K HN 0.609 nan 8.250 nan 0.000 0.452 131 I N 1.939 122.548 120.570 0.065 0.000 2.315 131 I HA -0.276 3.894 4.170 -0.001 0.000 0.248 131 I C 2.303 178.511 176.117 0.153 0.000 1.117 131 I CA 1.159 62.549 61.300 0.151 0.000 1.404 131 I CB -0.311 37.786 38.000 0.162 0.000 1.071 131 I HN 0.199 nan 8.210 nan 0.000 0.419 132 K N 0.198 120.654 120.400 0.094 0.000 2.228 132 K HA -0.108 4.212 4.320 -0.001 0.000 0.202 132 K C 1.151 177.791 176.600 0.067 0.000 1.051 132 K CA 1.141 57.425 56.287 -0.006 0.000 0.960 132 K CB -0.416 32.090 32.500 0.009 0.000 0.743 132 K HN 0.208 nan 8.250 nan 0.000 0.458 133 D N 2.069 122.593 120.400 0.206 0.000 2.123 133 D HA -0.102 4.538 4.640 -0.001 0.000 0.196 133 D C 1.993 178.423 176.300 0.217 0.000 0.992 133 D CA 1.792 55.948 54.000 0.261 0.000 0.833 133 D CB -0.124 40.897 40.800 0.368 0.000 0.954 133 D HN 0.366 nan 8.370 nan 0.000 0.455 134 A N -0.246 122.731 122.820 0.261 0.000 1.929 134 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 134 A C 2.159 179.827 177.584 0.140 0.000 1.176 134 A CA 0.975 53.129 52.037 0.196 0.000 0.628 134 A CB -0.807 18.347 19.000 0.257 0.000 0.816 134 A HN 0.281 nan 8.150 nan 0.000 0.444 135 Y N 0.991 121.293 120.300 0.002 0.000 2.133 135 Y HA -0.084 4.465 4.550 -0.001 0.000 0.287 135 Y C 1.553 177.442 175.900 -0.019 0.000 1.134 135 Y CA 0.984 59.053 58.100 -0.051 0.000 1.133 135 Y CB -0.479 37.899 38.460 -0.137 0.000 0.987 135 Y HN 0.399 nan 8.280 nan 0.000 0.502 139 K N 0.916 121.185 120.400 -0.218 0.000 2.021 139 K HA 0.007 4.326 4.320 -0.001 0.000 0.205 139 K C 1.780 178.332 176.600 -0.081 0.000 1.047 139 K CA 0.906 57.090 56.287 -0.171 0.000 0.943 139 K CB 0.015 32.422 32.500 -0.156 0.000 0.725 139 K HN 0.098 nan 8.250 nan 0.000 0.439 140 R N 1.272 121.743 120.500 -0.050 0.000 2.261 140 R HA -0.186 4.154 4.340 -0.001 0.000 0.236 140 R C 1.164 177.446 176.300 -0.030 0.000 1.141 140 R CA 1.425 57.508 56.100 -0.029 0.000 1.001 140 R CB 0.121 30.415 30.300 -0.012 0.000 0.866 140 R HN 0.101 nan 8.270 nan 0.000 0.468 141 Q N -1.631 118.146 119.800 -0.039 0.000 2.179 141 Q HA 0.200 4.540 4.340 -0.001 0.000 0.213 141 Q C 0.486 176.467 176.000 -0.032 0.000 0.833 141 Q CA 0.604 56.390 55.803 -0.029 0.000 0.990 141 Q CB 1.281 30.006 28.738 -0.022 0.000 1.132 141 Q HN 0.489 nan 8.270 nan 0.000 0.493 142 G N 0.425 109.200 108.800 -0.042 0.000 2.196 142 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.268 142 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.268 142 G C 0.833 175.709 174.900 -0.040 0.000 0.975 142 G CA 0.774 45.851 45.100 -0.039 0.000 0.648 142 G HN 0.469 nan 8.290 nan 0.000 0.538 143 I N -0.399 120.144 120.570 -0.046 0.000 2.353 143 I HA 0.009 4.179 4.170 -0.001 0.000 0.248 143 I C 0.875 176.962 176.117 -0.051 0.000 1.119 143 I CA 1.017 62.294 61.300 -0.038 0.000 1.417 143 I CB 0.064 38.044 38.000 -0.032 0.000 1.078 143 I HN 0.075 nan 8.210 nan 0.000 0.421 144 V N 1.410 121.270 119.914 -0.090 0.000 2.326 144 V HA 0.144 4.263 4.120 -0.001 0.000 0.281 144 V C 0.465 176.502 176.094 -0.096 0.000 1.015 144 V CA -0.358 61.880 62.300 -0.104 0.000 0.823 144 V CB 1.282 32.977 31.823 -0.213 0.000 1.009 144 V HN 0.215 nan 8.190 nan 0.000 0.436 145 Q N 2.386 122.150 119.800 -0.060 0.000 2.062 145 Q HA 0.051 4.390 4.340 -0.001 0.000 0.196 145 Q C 0.772 176.745 176.000 -0.045 0.000 0.967 145 Q CA 1.160 56.934 55.803 -0.048 0.000 0.832 145 Q CB 0.288 29.006 28.738 -0.034 0.000 0.899 145 Q HN 0.825 nan 8.270 nan 0.000 0.442 146 S N 0.160 115.832 115.700 -0.048 0.000 2.541 146 S HA 0.298 4.768 4.470 -0.001 0.000 0.280 146 S C -1.175 173.371 174.600 -0.089 0.000 1.112 146 S CA -1.204 56.965 58.200 -0.052 0.000 0.925 146 S CB 1.761 64.935 63.200 -0.043 0.000 1.067 146 S HN -0.016 nan 8.310 nan 0.000 0.479 147 D N 4.145 124.463 120.400 -0.137 0.000 2.533 147 D HA 0.205 4.844 4.640 -0.001 0.000 0.236 147 D C -1.730 174.328 176.300 -0.402 0.000 1.137 147 D CA -0.060 53.697 54.000 -0.404 0.000 0.867 147 D CB 0.353 40.748 40.800 -0.674 0.000 1.170 147 D HN 0.468 nan 8.370 nan 0.000 0.474 148 P HA 0.289 nan 4.420 nan 0.000 0.278 148 P C -2.631 174.588 177.300 -0.135 0.000 1.258 148 P CA -1.346 61.638 63.100 -0.194 0.000 0.811 148 P CB 0.382 32.022 31.700 -0.100 0.000 1.063 149 P HA 0.313 nan 4.420 nan 0.000 0.278 149 P C -0.395 176.939 177.300 0.058 0.000 1.238 149 P CA -0.072 63.043 63.100 0.026 0.000 0.794 149 P CB 0.877 32.587 31.700 0.016 0.000 0.955 150 I N -1.615 119.009 120.570 0.090 0.000 3.074 150 I HA 0.620 4.789 4.170 -0.001 0.000 0.310 150 I C -2.859 173.291 176.117 0.054 0.000 1.153 150 I CA -3.366 57.980 61.300 0.077 0.000 0.993 150 I CB 1.553 39.617 38.000 0.106 0.000 1.237 150 I HN 0.026 nan 8.210 nan 0.000 0.443 151 P HA 0.316 nan 4.420 nan 0.000 0.271 151 P C -0.778 176.543 177.300 0.035 0.000 1.220 151 P CA -0.174 62.950 63.100 0.040 0.000 0.768 151 P CB 1.007 32.735 31.700 0.045 0.000 0.848 152 V N 0.033 119.965 119.914 0.030 0.000 3.007 152 V HA 0.909 5.029 4.120 -0.001 0.000 0.311 152 V C -1.193 174.912 176.094 0.018 0.000 1.120 152 V CA -0.933 61.381 62.300 0.023 0.000 0.980 152 V CB 2.666 34.502 31.823 0.023 0.000 1.033 152 V HN 0.591 nan 8.190 nan 0.000 0.429 153 D N 1.742 122.150 120.400 0.014 0.000 2.664 153 D HA 0.463 5.103 4.640 -0.001 0.000 0.292 153 D C 0.595 176.899 176.300 0.007 0.000 1.214 153 D CA -0.840 53.166 54.000 0.009 0.000 0.932 153 D CB 1.177 41.981 40.800 0.007 0.000 1.420 153 D HN 0.251 nan 8.370 nan 0.000 0.471 154 R N -0.597 119.905 120.500 0.004 0.000 2.200 154 R HA -0.036 4.304 4.340 -0.001 0.000 0.234 154 R C 1.635 177.936 176.300 0.002 0.000 1.127 154 R CA 1.720 57.822 56.100 0.003 0.000 0.989 154 R CB -1.123 29.178 30.300 0.001 0.000 0.869 154 R HN 0.794 nan 8.270 nan 0.000 0.459 155 T N -2.154 112.401 114.554 0.003 0.000 3.148 155 T HA 0.060 4.409 4.350 -0.001 0.000 0.253 155 T C 0.702 175.404 174.700 0.004 0.000 1.134 155 T CA -0.133 61.968 62.100 0.003 0.000 1.051 155 T CB -0.028 68.843 68.868 0.004 0.000 0.959 155 T HN -0.092 nan 8.240 nan 0.000 0.525 156 L N 2.801 124.026 121.223 0.003 0.000 2.309 156 L HA 0.672 5.012 4.340 -0.001 0.000 0.282 156 L C -0.288 176.578 176.870 -0.006 0.000 1.036 156 L CA -1.838 53.002 54.840 -0.001 0.000 0.806 156 L CB 1.176 43.236 42.059 0.002 0.000 1.220 156 L HN 0.401 nan 8.230 nan 0.000 0.429 205 S N 0.000 115.703 115.700 0.005 0.000 2.498 205 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 205 S CA 0.000 58.205 58.200 0.008 0.000 1.107 205 S CB 0.000 63.203 63.200 0.004 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517