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 1yhu_1_D DATA FIRST_RESID 1 DATA SEQUENCE AAScTTEDRR EMQLMWGNVW SAQFTGRRIA IAQAVFKDLF ANVPDAVGLF DATA SEQUENCE GAVKGDEVNS NEFKAHCIRV VNGLDSSIGL LSDPATLNEQ LSHLATQHKA DATA SEQUENCE RSGVTKGGFS AIAQSFLRVM PQVASCFNPD AWSRcFNRIT TGMTEPLPA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 A N 0.362 123.182 122.820 0.000 0.000 3.051 2 A HA 0.616 4.936 4.320 0.000 0.000 0.187 2 A C 1.123 178.700 177.584 -0.012 0.000 1.690 2 A CA 1.605 53.639 52.037 -0.005 0.000 0.677 2 A CB -1.002 17.994 19.000 -0.008 0.000 1.164 2 A HN 2.030 nan 8.150 nan 0.000 0.473 3 S N -2.534 113.155 115.700 -0.018 0.000 2.600 3 S HA 0.391 4.861 4.470 0.000 0.000 0.300 3 S C -0.350 174.228 174.600 -0.036 0.000 1.087 3 S CA -0.248 57.934 58.200 -0.029 0.000 0.965 3 S CB 0.943 64.124 63.200 -0.032 0.000 1.089 3 S HN 1.147 nan 8.310 nan 0.000 0.496 4 c N 4.375 122.945 118.600 -0.051 0.000 2.663 4 c HA 0.459 5.029 4.570 0.000 0.000 0.379 4 c C 1.301 175.357 174.090 -0.057 0.000 1.255 4 c CA 0.193 56.484 56.329 -0.064 0.000 1.503 4 c CB -2.459 39.993 42.510 -0.095 0.000 2.187 4 c HN 0.945 nan 8.230 nan 0.000 0.580 5 T N 3.021 117.549 114.554 -0.043 0.000 2.828 5 T HA 0.189 4.539 4.350 0.000 0.000 0.290 5 T C 1.325 176.002 174.700 -0.039 0.000 1.019 5 T CA 0.351 62.429 62.100 -0.037 0.000 1.031 5 T CB 0.920 69.772 68.868 -0.027 0.000 1.001 5 T HN 0.667 nan 8.240 nan 0.000 0.531 6 T N 1.517 116.051 114.554 -0.034 0.000 2.635 6 T HA -0.131 4.219 4.350 0.000 0.000 0.267 6 T C 1.795 176.480 174.700 -0.026 0.000 1.040 6 T CA 2.003 64.084 62.100 -0.032 0.000 1.156 6 T CB -0.555 68.297 68.868 -0.026 0.000 0.863 6 T HN 0.780 nan 8.240 nan 0.000 0.430 7 E N 1.207 121.395 120.200 -0.020 0.000 2.070 7 E HA -0.150 4.200 4.350 0.000 0.000 0.197 7 E C 2.155 178.748 176.600 -0.013 0.000 1.004 7 E CA 1.377 57.770 56.400 -0.013 0.000 0.805 7 E CB -0.357 29.337 29.700 -0.010 0.000 0.744 7 E HN 0.418 nan 8.360 nan 0.000 0.451 8 D N -0.012 120.376 120.400 -0.021 0.000 2.092 8 D HA -0.147 4.493 4.640 0.000 0.000 0.193 8 D C 2.041 178.324 176.300 -0.028 0.000 0.994 8 D CA 1.139 55.125 54.000 -0.024 0.000 0.828 8 D CB -0.251 40.528 40.800 -0.035 0.000 0.963 8 D HN 0.045 nan 8.370 nan 0.000 0.450 9 R N 0.207 120.681 120.500 -0.044 0.000 2.103 9 R HA -0.130 4.210 4.340 0.000 0.000 0.242 9 R C 2.263 178.548 176.300 -0.025 0.000 1.142 9 R CA 1.313 57.379 56.100 -0.056 0.000 0.960 9 R CB -0.221 30.038 30.300 -0.067 0.000 0.858 9 R HN 0.020 nan 8.270 nan 0.000 0.439 10 R N 1.136 121.630 120.500 -0.011 0.000 2.083 10 R HA -0.130 4.210 4.340 0.000 0.000 0.237 10 R C 1.836 178.156 176.300 0.034 0.000 1.137 10 R CA 1.723 57.828 56.100 0.009 0.000 0.951 10 R CB -0.309 29.995 30.300 0.007 0.000 0.851 10 R HN 0.205 nan 8.270 nan 0.000 0.434 11 E N 0.012 120.232 120.200 0.033 0.000 2.017 11 E HA -0.241 4.109 4.350 0.000 0.000 0.193 11 E C 1.876 178.543 176.600 0.111 0.000 0.997 11 E CA 1.797 58.234 56.400 0.061 0.000 0.804 11 E CB -0.387 29.335 29.700 0.037 0.000 0.757 11 E HN 0.308 nan 8.360 nan 0.000 0.448 12 M N 1.316 120.968 119.600 0.086 0.000 2.088 12 M HA -0.281 4.199 4.480 0.000 0.000 0.256 12 M C 2.113 178.521 176.300 0.181 0.000 1.071 12 M CA 1.876 57.249 55.300 0.123 0.000 1.097 12 M CB -0.395 32.172 32.600 -0.054 0.000 1.315 12 M HN -0.017 nan 8.290 nan 0.000 0.406 13 Q N -0.678 119.182 119.800 0.100 0.000 2.135 13 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 13 Q C 1.934 178.052 176.000 0.197 0.000 0.981 13 Q CA 1.993 57.871 55.803 0.125 0.000 0.856 13 Q CB -0.231 28.538 28.738 0.052 0.000 0.902 13 Q HN 0.495 nan 8.270 nan 0.000 0.425 14 L N -0.635 120.690 121.223 0.171 0.000 2.007 14 L HA -0.129 4.211 4.340 0.000 0.000 0.205 14 L C 2.160 179.173 176.870 0.237 0.000 1.073 14 L CA 1.588 56.529 54.840 0.168 0.000 0.744 14 L CB -0.463 41.669 42.059 0.122 0.000 0.898 14 L HN 0.300 nan 8.230 nan 0.000 0.435 15 M N -1.998 117.778 119.600 0.293 0.000 2.116 15 M HA -0.364 4.116 4.480 0.000 0.000 0.255 15 M C 2.222 178.789 176.300 0.445 0.000 1.075 15 M CA 2.206 57.735 55.300 0.381 0.000 1.087 15 M CB -0.672 32.247 32.600 0.531 0.000 1.340 15 M HN 0.506 nan 8.290 nan 0.000 0.402 16 W N 0.652 122.137 121.300 0.308 0.000 2.444 16 W HA -0.077 4.583 4.660 0.000 0.000 0.308 16 W C 2.103 178.764 176.519 0.237 0.000 1.183 16 W CA 1.574 59.102 57.345 0.305 0.000 1.340 16 W CB -0.645 28.975 29.460 0.267 0.000 1.138 16 W HN 0.267 nan 8.180 nan 0.000 0.510 17 G N 0.883 109.836 108.800 0.254 0.000 2.475 17 G HA2 -0.369 3.591 3.960 0.000 0.000 0.220 17 G HA3 -0.369 3.591 3.960 0.000 0.000 0.220 17 G C 1.261 176.221 174.900 0.101 0.000 1.125 17 G CA 1.336 46.505 45.100 0.114 0.000 0.755 17 G HN 0.454 nan 8.290 nan 0.000 0.565 18 N N -0.078 118.684 118.700 0.103 0.000 2.216 18 N HA -0.063 4.678 4.740 0.000 0.000 0.183 18 N C 2.227 177.754 175.510 0.029 0.000 1.017 18 N CA 1.205 54.299 53.050 0.073 0.000 0.861 18 N CB 0.005 38.542 38.487 0.083 0.000 0.986 18 N HN 0.373 nan 8.380 nan 0.000 0.428 19 V N -2.412 117.493 119.914 -0.016 0.000 3.506 19 V HA 0.098 4.218 4.120 0.000 0.000 0.263 19 V C 0.648 176.657 176.094 -0.141 0.000 1.203 19 V CA -0.376 61.871 62.300 -0.087 0.000 1.133 19 V CB -0.685 31.066 31.823 -0.121 0.000 0.802 19 V HN 0.289 nan 8.190 nan 0.000 0.459 20 W N 1.720 122.799 121.300 -0.369 0.000 2.181 20 W HA 0.441 5.101 4.660 0.000 0.000 0.335 20 W C -0.078 176.340 176.519 -0.168 0.000 1.310 20 W CA 0.507 57.628 57.345 -0.374 0.000 1.226 20 W CB 1.215 30.430 29.460 -0.408 0.000 1.155 20 W HN 0.251 nan 8.180 nan 0.000 0.565 21 S N 4.414 119.628 115.700 -0.811 0.000 2.520 21 S HA 0.494 4.965 4.470 0.000 0.000 0.324 21 S C 0.661 174.847 174.600 -0.691 0.000 1.069 21 S CA -0.016 57.879 58.200 -0.509 0.000 1.121 21 S CB 1.141 64.133 63.200 -0.348 0.000 0.971 21 S HN 0.591 nan 8.310 nan 0.000 0.463 22 A N 4.182 126.880 122.820 -0.204 0.000 2.119 22 A HA 0.055 4.375 4.320 0.000 0.000 0.216 22 A C 1.786 179.341 177.584 -0.047 0.000 1.152 22 A CA 0.773 52.839 52.037 0.048 0.000 0.708 22 A CB -0.115 19.032 19.000 0.244 0.000 0.805 22 A HN 0.845 nan 8.150 nan 0.000 0.460 23 Q N -2.250 117.494 119.800 -0.092 0.000 2.378 23 Q HA 0.302 4.642 4.340 0.000 0.000 0.229 23 Q C -0.913 174.714 176.000 -0.622 0.000 0.882 23 Q CA 0.153 55.792 55.803 -0.272 0.000 0.936 23 Q CB 0.676 29.306 28.738 -0.181 0.000 1.092 23 Q HN 0.601 nan 8.270 nan 0.000 0.535 24 F N -0.965 118.895 119.950 -0.149 0.000 2.613 24 F HA 0.172 4.699 4.527 0.000 0.000 0.314 24 F C 1.076 176.756 175.800 -0.199 0.000 1.075 24 F CA -0.888 57.028 58.000 -0.139 0.000 0.945 24 F CB 1.437 40.370 39.000 -0.110 0.000 1.310 24 F HN -0.189 nan 8.300 nan 0.000 0.467 25 T N -2.449 112.130 114.554 0.042 0.000 3.113 25 T HA 0.130 4.480 4.350 0.000 0.000 0.256 25 T C 1.824 176.493 174.700 -0.052 0.000 1.131 25 T CA 0.618 62.688 62.100 -0.050 0.000 1.074 25 T CB -0.453 68.404 68.868 -0.017 0.000 0.944 25 T HN 0.731 nan 8.240 nan 0.000 0.516 26 G N 2.497 111.288 108.800 -0.015 0.000 2.777 26 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 26 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 26 G C 1.704 176.552 174.900 -0.087 0.000 1.295 26 G CA 0.794 45.863 45.100 -0.051 0.000 0.800 26 G HN 0.478 nan 8.290 nan 0.000 0.637 27 R N 0.118 120.545 120.500 -0.123 0.000 2.103 27 R HA -0.091 4.249 4.340 0.000 0.000 0.242 27 R C 2.949 179.161 176.300 -0.147 0.000 1.142 27 R CA 1.515 57.530 56.100 -0.142 0.000 0.960 27 R CB -0.308 29.887 30.300 -0.176 0.000 0.858 27 R HN 0.388 nan 8.270 nan 0.000 0.439 28 R N 0.409 120.794 120.500 -0.193 0.000 2.103 28 R HA -0.179 4.161 4.340 0.000 0.000 0.234 28 R C 2.381 178.645 176.300 -0.060 0.000 1.132 28 R CA 1.871 57.882 56.100 -0.149 0.000 0.925 28 R CB -0.686 29.495 30.300 -0.199 0.000 0.842 28 R HN 0.236 nan 8.270 nan 0.000 0.430 29 I N 0.931 121.468 120.570 -0.054 0.000 2.208 29 I HA -0.299 3.871 4.170 0.000 0.000 0.245 29 I C 2.755 178.859 176.117 -0.022 0.000 1.097 29 I CA 1.322 62.608 61.300 -0.023 0.000 1.363 29 I CB -0.532 37.462 38.000 -0.011 0.000 1.051 29 I HN 0.271 nan 8.210 nan 0.000 0.413 30 A N 1.159 123.952 122.820 -0.044 0.000 1.883 30 A HA -0.207 4.113 4.320 0.000 0.000 0.217 30 A C 2.296 179.839 177.584 -0.068 0.000 1.186 30 A CA 1.753 53.759 52.037 -0.050 0.000 0.624 30 A CB -0.834 18.126 19.000 -0.067 0.000 0.822 30 A HN 0.402 nan 8.150 nan 0.000 0.444 31 I N -0.535 119.988 120.570 -0.079 0.000 2.202 31 I HA -0.226 3.944 4.170 0.000 0.000 0.242 31 I C 3.016 179.050 176.117 -0.138 0.000 1.091 31 I CA 0.924 62.163 61.300 -0.101 0.000 1.368 31 I CB -0.494 37.473 38.000 -0.055 0.000 1.058 31 I HN 0.361 nan 8.210 nan 0.000 0.410 32 A N 0.485 123.260 122.820 -0.075 0.000 1.892 32 A HA -0.300 4.020 4.320 0.000 0.000 0.218 32 A C 2.271 179.785 177.584 -0.117 0.000 1.188 32 A CA 1.909 53.877 52.037 -0.114 0.000 0.631 32 A CB -0.777 18.225 19.000 0.003 0.000 0.822 32 A HN 0.478 nan 8.150 nan 0.000 0.447 33 Q N -0.920 118.883 119.800 0.006 0.000 2.050 33 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 33 Q C 2.477 178.458 176.000 -0.032 0.000 0.980 33 Q CA 1.383 57.240 55.803 0.090 0.000 0.840 33 Q CB -0.427 28.370 28.738 0.098 0.000 0.898 33 Q HN 0.694 nan 8.270 nan 0.000 0.424 34 A N 0.333 123.090 122.820 -0.106 0.000 1.948 34 A HA -0.191 4.129 4.320 0.000 0.000 0.220 34 A C 2.309 179.747 177.584 -0.244 0.000 1.177 34 A CA 1.636 53.582 52.037 -0.152 0.000 0.636 34 A CB -0.793 18.107 19.000 -0.168 0.000 0.815 34 A HN 0.226 nan 8.150 nan 0.000 0.449 35 V N -1.375 118.305 119.914 -0.390 0.000 2.229 35 V HA -0.201 3.919 4.120 0.000 0.000 0.243 35 V C 2.280 178.073 176.094 -0.502 0.000 1.042 35 V CA 2.070 64.012 62.300 -0.597 0.000 1.000 35 V CB -1.004 30.177 31.823 -1.069 0.000 0.637 35 V HN 0.532 nan 8.190 nan 0.000 0.446 36 F N 0.728 120.425 119.950 -0.422 0.000 2.120 36 F HA -0.204 4.323 4.527 0.000 0.000 0.300 36 F C 2.430 177.773 175.800 -0.762 0.000 1.095 36 F CA 2.007 59.586 58.000 -0.702 0.000 1.249 36 F CB -0.727 37.923 39.000 -0.583 0.000 0.995 36 F HN 0.076 nan 8.300 nan 0.000 0.480 37 K N 0.180 120.475 120.400 -0.175 0.000 2.074 37 K HA -0.249 4.071 4.320 0.000 0.000 0.209 37 K C 2.144 178.708 176.600 -0.060 0.000 1.048 37 K CA 1.953 58.203 56.287 -0.062 0.000 0.926 37 K CB -0.402 32.090 32.500 -0.013 0.000 0.713 37 K HN 0.248 nan 8.250 nan 0.000 0.444 38 D N 0.324 120.652 120.400 -0.120 0.000 2.144 38 D HA -0.154 4.486 4.640 0.000 0.000 0.200 38 D C 2.041 178.307 176.300 -0.056 0.000 0.978 38 D CA 0.736 54.684 54.000 -0.087 0.000 0.833 38 D CB 0.155 40.876 40.800 -0.132 0.000 0.961 38 D HN 0.191 nan 8.370 nan 0.000 0.470 39 L N 0.406 121.556 121.223 -0.121 0.000 1.994 39 L HA -0.133 4.207 4.340 0.000 0.000 0.208 39 L C 2.103 179.074 176.870 0.170 0.000 1.071 39 L CA 1.612 56.442 54.840 -0.017 0.000 0.745 39 L CB -1.156 40.861 42.059 -0.070 0.000 0.892 39 L HN -0.099 nan 8.230 nan 0.000 0.431 40 F N 0.386 120.386 119.950 0.082 0.000 2.250 40 F HA -0.100 4.427 4.527 0.000 0.000 0.301 40 F C 2.531 178.351 175.800 0.033 0.000 1.077 40 F CA 0.642 58.674 58.000 0.054 0.000 1.348 40 F CB -1.817 37.190 39.000 0.011 0.000 1.040 40 F HN 0.272 nan 8.300 nan 0.000 0.509 41 A N 0.193 123.133 122.820 0.200 0.000 1.898 41 A HA -0.131 4.189 4.320 0.000 0.000 0.214 41 A C 1.901 179.539 177.584 0.091 0.000 1.183 41 A CA 1.532 53.637 52.037 0.113 0.000 0.622 41 A CB -0.759 18.279 19.000 0.064 0.000 0.824 41 A HN 0.350 nan 8.150 nan 0.000 0.444 42 N N -1.220 117.535 118.700 0.091 0.000 2.422 42 N HA 0.161 4.901 4.740 0.000 0.000 0.181 42 N C -0.613 174.956 175.510 0.098 0.000 1.080 42 N CA 0.507 53.604 53.050 0.078 0.000 0.893 42 N CB 0.899 39.422 38.487 0.061 0.000 0.973 42 N HN 0.162 nan 8.380 nan 0.000 0.456 43 V N 2.181 122.177 119.914 0.137 0.000 2.454 43 V HA 0.191 4.311 4.120 0.000 0.000 0.267 43 V C -1.584 174.596 176.094 0.144 0.000 0.993 43 V CA -1.246 61.140 62.300 0.144 0.000 0.836 43 V CB 1.806 33.739 31.823 0.182 0.000 1.055 43 V HN -0.014 nan 8.190 nan 0.000 0.452 44 P HA -0.233 nan 4.420 nan 0.000 0.212 44 P C 0.912 178.226 177.300 0.024 0.000 1.174 44 P CA 2.174 65.305 63.100 0.051 0.000 0.934 44 P CB 0.196 31.916 31.700 0.033 0.000 0.791 45 D N -0.345 120.073 120.400 0.030 0.000 2.403 45 D HA 0.011 4.651 4.640 0.000 0.000 0.227 45 D C 1.797 178.114 176.300 0.028 0.000 0.995 45 D CA 0.895 54.902 54.000 0.012 0.000 0.928 45 D CB -0.820 39.991 40.800 0.019 0.000 0.887 45 D HN 0.253 nan 8.370 nan 0.000 0.529 46 A N 0.651 123.525 122.820 0.089 0.000 1.873 46 A HA -0.107 4.213 4.320 0.000 0.000 0.215 46 A C 2.311 179.966 177.584 0.119 0.000 1.186 46 A CA 1.304 53.467 52.037 0.209 0.000 0.616 46 A CB -0.881 18.372 19.000 0.422 0.000 0.823 46 A HN 0.210 nan 8.150 nan 0.000 0.442 47 V N 0.320 120.069 119.914 -0.274 0.000 2.439 47 V HA -0.250 3.870 4.120 0.000 0.000 0.253 47 V C 2.643 178.593 176.094 -0.240 0.000 1.074 47 V CA 1.798 63.685 62.300 -0.688 0.000 1.076 47 V CB -1.773 29.555 31.823 -0.825 0.000 0.664 47 V HN 0.606 nan 8.190 nan 0.000 0.461 48 G N -0.267 108.447 108.800 -0.144 0.000 2.498 48 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 48 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 48 G C 1.458 176.286 174.900 -0.119 0.000 1.119 48 G CA 0.591 45.624 45.100 -0.111 0.000 0.766 48 G HN 0.531 nan 8.290 nan 0.000 0.552 49 L N -1.008 120.127 121.223 -0.146 0.000 2.270 49 L HA 0.222 4.562 4.340 0.000 0.000 0.210 49 L C 1.137 177.678 176.870 -0.548 0.000 1.104 49 L CA 0.243 54.864 54.840 -0.366 0.000 0.804 49 L CB -0.040 41.708 42.059 -0.518 0.000 0.937 49 L HN 0.110 nan 8.230 nan 0.000 0.450 50 F N -0.211 119.662 119.950 -0.128 0.000 2.798 50 F HA 0.262 4.789 4.527 0.000 0.000 0.291 50 F C 1.896 177.592 175.800 -0.172 0.000 1.174 50 F CA -0.250 57.656 58.000 -0.158 0.000 1.392 50 F CB -0.772 38.132 39.000 -0.160 0.000 0.966 50 F HN -0.122 nan 8.300 nan 0.000 0.509 51 G N 0.609 109.369 108.800 -0.066 0.000 2.446 51 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 51 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 51 G C 1.936 176.812 174.900 -0.039 0.000 1.168 51 G CA 0.843 45.905 45.100 -0.065 0.000 0.771 51 G HN 0.457 nan 8.290 nan 0.000 0.551 52 A N 0.120 122.916 122.820 -0.039 0.000 2.076 52 A HA 0.093 4.413 4.320 0.000 0.000 0.220 52 A C 2.047 179.641 177.584 0.018 0.000 1.160 52 A CA 2.050 54.078 52.037 -0.015 0.000 0.653 52 A CB -0.422 18.565 19.000 -0.022 0.000 0.801 52 A HN 1.072 nan 8.150 nan 0.000 0.455 53 V N -4.915 115.020 119.914 0.034 0.000 2.915 53 V HA 0.372 4.492 4.120 0.000 0.000 0.364 53 V C 0.084 176.254 176.094 0.126 0.000 1.354 53 V CA -0.372 61.987 62.300 0.098 0.000 1.213 53 V CB -0.974 30.902 31.823 0.090 0.000 1.268 53 V HN 0.392 nan 8.190 nan 0.000 0.557 54 K N 1.023 121.437 120.400 0.023 0.000 3.490 54 K HA -0.199 4.121 4.320 0.000 0.000 0.273 54 K C 1.333 177.794 176.600 -0.231 0.000 0.916 54 K CA 0.601 56.856 56.287 -0.052 0.000 0.718 54 K CB -1.442 31.057 32.500 -0.001 0.000 1.477 54 K HN 0.877 nan 8.250 nan 0.000 0.452 55 G N 0.992 109.595 108.800 -0.329 0.000 2.708 55 G HA2 -0.207 3.753 3.960 0.000 0.000 0.210 55 G HA3 -0.207 3.753 3.960 0.000 0.000 0.210 55 G C 0.993 175.512 174.900 -0.635 0.000 1.141 55 G CA 0.791 45.433 45.100 -0.763 0.000 0.788 55 G HN 0.542 nan 8.290 nan 0.000 0.531 56 D N 1.015 121.187 120.400 -0.381 0.000 2.149 56 D HA -0.051 4.589 4.640 0.000 0.000 0.206 56 D C 0.783 176.958 176.300 -0.208 0.000 0.967 56 D CA 0.429 54.267 54.000 -0.268 0.000 0.848 56 D CB -0.141 40.552 40.800 -0.178 0.000 0.998 56 D HN 0.383 nan 8.370 nan 0.000 0.474 57 E N 1.986 122.080 120.200 -0.176 0.000 1.964 57 E HA 0.127 4.477 4.350 0.000 0.000 0.264 57 E C 1.475 178.028 176.600 -0.079 0.000 1.120 57 E CA -0.273 56.074 56.400 -0.090 0.000 1.061 57 E CB 1.154 30.832 29.700 -0.036 0.000 1.190 57 E HN 0.070 nan 8.360 nan 0.000 0.459 58 V N -0.042 119.813 119.914 -0.099 0.000 2.828 58 V HA -0.270 3.850 4.120 0.000 0.000 0.260 58 V C 1.197 177.450 176.094 0.265 0.000 1.101 58 V CA 1.676 64.016 62.300 0.067 0.000 1.123 58 V CB -0.435 31.460 31.823 0.120 0.000 0.704 58 V HN 0.379 nan 8.190 nan 0.000 0.493 59 N N 0.702 119.482 118.700 0.132 0.000 2.270 59 N HA 0.130 4.870 4.740 0.000 0.000 0.198 59 N C 0.586 176.161 175.510 0.109 0.000 1.117 59 N CA 0.528 53.650 53.050 0.119 0.000 0.845 59 N CB 0.168 38.695 38.487 0.068 0.000 0.980 59 N HN 0.815 nan 8.380 nan 0.000 0.486 60 S N -1.187 114.588 115.700 0.125 0.000 2.585 60 S HA 0.149 4.619 4.470 0.000 0.000 0.273 60 S C 1.013 175.692 174.600 0.133 0.000 1.339 60 S CA -0.546 57.718 58.200 0.106 0.000 1.028 60 S CB 0.962 64.216 63.200 0.089 0.000 0.906 60 S HN 0.247 nan 8.310 nan 0.000 0.528 61 N N 1.370 120.127 118.700 0.095 0.000 2.104 61 N HA -0.163 4.577 4.740 0.000 0.000 0.190 61 N C 1.364 176.942 175.510 0.113 0.000 1.024 61 N CA 1.513 54.617 53.050 0.090 0.000 0.853 61 N CB -0.245 38.281 38.487 0.065 0.000 1.008 61 N HN 0.677 nan 8.380 nan 0.000 0.424 62 E N 0.622 120.895 120.200 0.121 0.000 2.086 62 E HA -0.192 4.158 4.350 0.000 0.000 0.200 62 E C 1.545 178.273 176.600 0.213 0.000 1.012 62 E CA 1.082 57.567 56.400 0.141 0.000 0.812 62 E CB -0.313 29.459 29.700 0.121 0.000 0.743 62 E HN 0.336 nan 8.360 nan 0.000 0.453 63 F N 1.018 121.006 119.950 0.064 0.000 2.234 63 F HA -0.003 4.524 4.527 0.000 0.000 0.296 63 F C 1.781 177.666 175.800 0.141 0.000 1.089 63 F CA 1.164 59.214 58.000 0.084 0.000 1.343 63 F CB 0.023 39.035 39.000 0.020 0.000 1.040 63 F HN -0.132 nan 8.300 nan 0.000 0.498 64 K N 0.098 120.567 120.400 0.115 0.000 2.009 64 K HA -0.212 4.108 4.320 0.000 0.000 0.210 64 K C 2.286 178.884 176.600 -0.004 0.000 1.049 64 K CA 1.513 57.816 56.287 0.026 0.000 0.929 64 K CB -0.713 31.826 32.500 0.066 0.000 0.714 64 K HN 0.290 nan 8.250 nan 0.000 0.440 65 A N 1.049 123.898 122.820 0.049 0.000 1.958 65 A HA -0.282 4.038 4.320 0.000 0.000 0.221 65 A C 1.965 179.581 177.584 0.052 0.000 1.178 65 A CA 2.205 54.276 52.037 0.057 0.000 0.642 65 A CB -0.874 18.176 19.000 0.083 0.000 0.816 65 A HN 0.474 nan 8.150 nan 0.000 0.453 66 H N -0.827 118.206 119.070 -0.061 0.000 2.293 66 H HA -0.148 4.408 4.556 0.000 0.000 0.300 66 H C 2.122 177.395 175.328 -0.092 0.000 1.082 66 H CA 2.147 58.147 56.048 -0.081 0.000 1.308 66 H CB -0.767 28.888 29.762 -0.179 0.000 1.375 66 H HN 0.424 nan 8.280 nan 0.000 0.495 67 C N 0.751 119.888 119.300 -0.272 0.000 2.376 67 C HA -0.190 4.270 4.460 0.000 0.000 0.275 67 C C 2.897 177.858 174.990 -0.048 0.000 1.200 67 C CA 1.049 59.978 59.018 -0.148 0.000 1.756 67 C CB -1.090 26.576 27.740 -0.123 0.000 2.050 67 C HN 0.620 nan 8.230 nan 0.000 0.460 68 I N 0.832 121.387 120.570 -0.025 0.000 2.113 68 I HA -0.251 3.920 4.170 0.000 0.000 0.242 68 I C 2.659 178.815 176.117 0.065 0.000 1.064 68 I CA 1.877 63.196 61.300 0.032 0.000 1.320 68 I CB -1.282 36.735 38.000 0.028 0.000 1.028 68 I HN 0.468 nan 8.210 nan 0.000 0.406 69 R N 0.059 120.568 120.500 0.015 0.000 2.096 69 R HA -0.117 4.223 4.340 0.000 0.000 0.235 69 R C 2.317 178.644 176.300 0.045 0.000 1.127 69 R CA 1.215 57.336 56.100 0.034 0.000 0.968 69 R CB -0.346 29.963 30.300 0.016 0.000 0.861 69 R HN 0.267 nan 8.270 nan 0.000 0.440 70 V N 0.355 120.251 119.914 -0.029 0.000 2.244 70 V HA -0.205 3.915 4.120 0.000 0.000 0.244 70 V C 2.400 178.606 176.094 0.186 0.000 1.042 70 V CA 1.601 63.942 62.300 0.068 0.000 1.006 70 V CB -0.497 31.370 31.823 0.075 0.000 0.641 70 V HN 0.086 nan 8.190 nan 0.000 0.446 71 V N 1.082 121.145 119.914 0.249 0.000 2.324 71 V HA -0.341 3.779 4.120 0.000 0.000 0.250 71 V C 2.389 178.783 176.094 0.500 0.000 1.060 71 V CA 2.649 65.223 62.300 0.457 0.000 1.042 71 V CB -1.121 30.970 31.823 0.446 0.000 0.650 71 V HN 0.729 nan 8.190 nan 0.000 0.450 72 N N 0.769 119.692 118.700 0.372 0.000 2.058 72 N HA -0.120 4.620 4.740 0.000 0.000 0.191 72 N C 1.894 177.507 175.510 0.172 0.000 1.037 72 N CA 1.918 55.164 53.050 0.327 0.000 0.848 72 N CB -0.690 37.940 38.487 0.239 0.000 1.021 72 N HN 0.368 nan 8.380 nan 0.000 0.422 73 G N 0.620 109.498 108.800 0.130 0.000 2.476 73 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 73 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 73 G C 1.444 176.321 174.900 -0.037 0.000 1.164 73 G CA 1.106 46.242 45.100 0.060 0.000 0.768 73 G HN 0.385 nan 8.290 nan 0.000 0.560 74 L N 0.955 122.145 121.223 -0.056 0.000 2.083 74 L HA -0.004 4.336 4.340 0.000 0.000 0.209 74 L C 2.208 178.821 176.870 -0.428 0.000 1.083 74 L CA 2.587 57.251 54.840 -0.294 0.000 0.752 74 L CB -0.644 41.209 42.059 -0.343 0.000 0.899 74 L HN 0.311 nan 8.230 nan 0.000 0.433 75 D N -1.377 118.911 120.400 -0.188 0.000 2.097 75 D HA -0.182 4.458 4.640 0.000 0.000 0.195 75 D C 2.107 178.271 176.300 -0.227 0.000 0.989 75 D CA 1.530 55.423 54.000 -0.180 0.000 0.827 75 D CB 0.035 40.773 40.800 -0.104 0.000 0.966 75 D HN 0.382 nan 8.370 nan 0.000 0.456 76 S N -0.534 115.078 115.700 -0.147 0.000 2.369 76 S HA -0.262 4.208 4.470 0.000 0.000 0.225 76 S C 2.186 176.682 174.600 -0.174 0.000 1.043 76 S CA 1.935 60.058 58.200 -0.129 0.000 1.074 76 S CB -0.746 62.409 63.200 -0.075 0.000 0.962 76 S HN 0.552 nan 8.310 nan 0.000 0.433 77 S N 1.884 117.451 115.700 -0.221 0.000 2.348 77 S HA -0.033 4.437 4.470 0.000 0.000 0.221 77 S C 1.857 176.277 174.600 -0.300 0.000 1.033 77 S CA 1.157 59.202 58.200 -0.258 0.000 1.010 77 S CB -0.911 62.100 63.200 -0.315 0.000 0.891 77 S HN 0.469 nan 8.310 nan 0.000 0.442 78 I N 2.484 122.812 120.570 -0.403 0.000 2.118 78 I HA -0.155 4.015 4.170 0.000 0.000 0.241 78 I C 2.947 178.917 176.117 -0.245 0.000 1.070 78 I CA 1.522 62.580 61.300 -0.404 0.000 1.327 78 I CB -1.196 36.441 38.000 -0.606 0.000 1.034 78 I HN 0.522 nan 8.210 nan 0.000 0.405 79 G N 0.524 109.201 108.800 -0.206 0.000 2.422 79 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 79 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 79 G C 1.521 176.349 174.900 -0.120 0.000 1.140 79 G CA 0.233 45.254 45.100 -0.132 0.000 0.775 79 G HN 0.200 nan 8.290 nan 0.000 0.545 80 L N 0.527 121.667 121.223 -0.138 0.000 2.551 80 L HA 0.282 4.622 4.340 0.000 0.000 0.228 80 L C 2.486 179.285 176.870 -0.119 0.000 1.153 80 L CA 0.445 55.214 54.840 -0.117 0.000 0.851 80 L CB -0.176 41.811 42.059 -0.119 0.000 0.959 80 L HN 0.158 nan 8.230 nan 0.000 0.451 81 L N -1.600 119.539 121.223 -0.139 0.000 2.261 81 L HA -0.209 4.131 4.340 0.000 0.000 0.216 81 L C 2.127 178.939 176.870 -0.096 0.000 1.114 81 L CA 0.913 55.674 54.840 -0.132 0.000 0.777 81 L CB -0.386 41.581 42.059 -0.153 0.000 0.910 81 L HN 0.226 nan 8.230 nan 0.000 0.440 82 S N -1.496 114.154 115.700 -0.082 0.000 2.522 82 S HA -0.072 4.398 4.470 0.000 0.000 0.227 82 S C 0.600 175.166 174.600 -0.057 0.000 0.986 82 S CA 0.513 58.676 58.200 -0.062 0.000 0.929 82 S CB -0.093 63.077 63.200 -0.051 0.000 0.769 82 S HN 0.332 nan 8.310 nan 0.000 0.529 83 D N 0.126 120.487 120.400 -0.065 0.000 2.621 83 D HA 0.306 4.946 4.640 0.000 0.000 0.274 83 D C -2.322 173.939 176.300 -0.064 0.000 1.215 83 D CA -2.173 51.793 54.000 -0.057 0.000 0.810 83 D CB 0.866 41.634 40.800 -0.053 0.000 1.248 83 D HN -0.120 nan 8.370 nan 0.000 0.517 84 P HA -0.221 nan 4.420 nan 0.000 0.218 84 P C 1.314 178.576 177.300 -0.063 0.000 1.154 84 P CA 2.084 65.142 63.100 -0.070 0.000 0.872 84 P CB 0.299 31.961 31.700 -0.064 0.000 0.790 85 A N -1.163 121.626 122.820 -0.052 0.000 1.903 85 A HA -0.257 4.063 4.320 0.000 0.000 0.219 85 A C 2.257 179.812 177.584 -0.048 0.000 1.191 85 A CA 2.866 54.876 52.037 -0.046 0.000 0.638 85 A CB -1.864 17.113 19.000 -0.039 0.000 0.823 85 A HN 0.213 nan 8.150 nan 0.000 0.451 86 T N -0.409 114.114 114.554 -0.052 0.000 2.978 86 T HA -0.007 4.343 4.350 0.000 0.000 0.262 86 T C 1.798 176.460 174.700 -0.064 0.000 1.063 86 T CA 1.034 63.102 62.100 -0.054 0.000 1.140 86 T CB -0.278 68.558 68.868 -0.054 0.000 0.886 86 T HN 0.336 nan 8.240 nan 0.000 0.470 87 L N 2.226 123.404 121.223 -0.075 0.000 2.013 87 L HA -0.135 4.205 4.340 0.000 0.000 0.212 87 L C 1.820 178.640 176.870 -0.084 0.000 1.073 87 L CA 1.868 56.653 54.840 -0.092 0.000 0.753 87 L CB -1.038 40.956 42.059 -0.109 0.000 0.890 87 L HN 0.228 nan 8.230 nan 0.000 0.432 88 N N -0.911 117.745 118.700 -0.074 0.000 2.060 88 N HA -0.233 4.507 4.740 0.000 0.000 0.195 88 N C 1.690 177.170 175.510 -0.048 0.000 1.028 88 N CA 1.559 54.570 53.050 -0.065 0.000 0.861 88 N CB -0.106 38.348 38.487 -0.056 0.000 1.029 88 N HN 0.447 nan 8.380 nan 0.000 0.428 89 E N 0.732 120.908 120.200 -0.040 0.000 2.031 89 E HA -0.229 4.121 4.350 0.000 0.000 0.193 89 E C 2.031 178.626 176.600 -0.008 0.000 0.994 89 E CA 1.020 57.407 56.400 -0.022 0.000 0.800 89 E CB -0.390 29.293 29.700 -0.028 0.000 0.752 89 E HN 0.351 nan 8.360 nan 0.000 0.447 90 Q N 1.011 120.792 119.800 -0.033 0.000 2.061 90 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 90 Q C 2.260 178.262 176.000 0.003 0.000 0.984 90 Q CA 1.367 57.155 55.803 -0.024 0.000 0.846 90 Q CB -0.453 28.248 28.738 -0.061 0.000 0.902 90 Q HN 0.274 nan 8.270 nan 0.000 0.421 91 L N -0.160 121.035 121.223 -0.047 0.000 2.093 91 L HA -0.130 4.210 4.340 0.000 0.000 0.208 91 L C 2.572 179.415 176.870 -0.045 0.000 1.085 91 L CA 1.260 56.056 54.840 -0.073 0.000 0.755 91 L CB -0.693 41.292 42.059 -0.124 0.000 0.904 91 L HN 0.288 nan 8.230 nan 0.000 0.435 92 S N -0.851 114.837 115.700 -0.020 0.000 2.382 92 S HA -0.279 4.191 4.470 0.000 0.000 0.228 92 S C 2.008 176.628 174.600 0.034 0.000 1.027 92 S CA 1.558 59.753 58.200 -0.008 0.000 0.991 92 S CB -0.219 62.981 63.200 0.001 0.000 0.823 92 S HN 0.565 nan 8.310 nan 0.000 0.469 93 H N 0.875 119.932 119.070 -0.021 0.000 2.293 93 H HA 0.101 4.657 4.556 0.000 0.000 0.300 93 H C 2.007 177.355 175.328 0.035 0.000 1.082 93 H CA 2.088 58.140 56.048 0.006 0.000 1.308 93 H CB -0.432 29.333 29.762 0.006 0.000 1.375 93 H HN 0.331 nan 8.280 nan 0.000 0.495 94 L N -0.226 121.074 121.223 0.128 0.000 2.043 94 L HA -0.238 4.102 4.340 0.000 0.000 0.212 94 L C 2.817 179.726 176.870 0.066 0.000 1.075 94 L CA 1.041 55.944 54.840 0.106 0.000 0.752 94 L CB -0.721 41.357 42.059 0.031 0.000 0.891 94 L HN 0.457 nan 8.230 nan 0.000 0.432 95 A N -0.399 122.402 122.820 -0.031 0.000 1.865 95 A HA -0.250 4.070 4.320 0.000 0.000 0.217 95 A C 2.361 179.955 177.584 0.016 0.000 1.191 95 A CA 2.577 54.580 52.037 -0.056 0.000 0.623 95 A CB -1.056 17.892 19.000 -0.087 0.000 0.826 95 A HN 0.391 nan 8.150 nan 0.000 0.444 96 T N 0.224 114.763 114.554 -0.026 0.000 2.720 96 T HA -0.191 4.159 4.350 0.000 0.000 0.268 96 T C 1.985 176.675 174.700 -0.017 0.000 1.037 96 T CA 1.749 63.822 62.100 -0.045 0.000 1.144 96 T CB -0.341 68.456 68.868 -0.119 0.000 0.864 96 T HN 0.628 nan 8.240 nan 0.000 0.444 97 Q N -0.331 119.464 119.800 -0.009 0.000 2.291 97 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 97 Q C 1.865 177.911 176.000 0.076 0.000 0.976 97 Q CA 1.270 57.093 55.803 0.033 0.000 0.875 97 Q CB -0.136 28.653 28.738 0.086 0.000 0.927 97 Q HN 0.666 nan 8.270 nan 0.000 0.450 98 H N -0.196 118.900 119.070 0.045 0.000 2.553 98 H HA 0.090 4.646 4.556 0.000 0.000 0.276 98 H C 1.464 176.826 175.328 0.057 0.000 0.979 98 H CA 0.557 56.664 56.048 0.098 0.000 1.268 98 H CB 0.408 30.284 29.762 0.191 0.000 1.450 98 H HN 0.077 nan 8.280 nan 0.000 0.527 99 K N 0.473 120.950 120.400 0.129 0.000 2.209 99 K HA 0.014 4.334 4.320 0.000 0.000 0.204 99 K C 1.996 178.617 176.600 0.035 0.000 1.048 99 K CA 1.000 57.325 56.287 0.063 0.000 0.940 99 K CB 0.110 32.625 32.500 0.026 0.000 0.729 99 K HN 0.186 nan 8.250 nan 0.000 0.451 100 A N 1.258 124.090 122.820 0.020 0.000 2.209 100 A HA -0.024 4.296 4.320 0.000 0.000 0.212 100 A C 0.529 178.103 177.584 -0.016 0.000 1.158 100 A CA 0.482 52.516 52.037 -0.004 0.000 0.742 100 A CB 0.075 19.066 19.000 -0.015 0.000 0.790 100 A HN 0.012 nan 8.150 nan 0.000 0.472 101 R N 0.770 121.260 120.500 -0.017 0.000 2.288 101 R HA 0.383 4.723 4.340 0.000 0.000 0.326 101 R C -0.828 175.458 176.300 -0.023 0.000 0.959 101 R CA -0.112 55.961 56.100 -0.046 0.000 0.834 101 R CB 0.989 31.229 30.300 -0.101 0.000 1.157 101 R HN 0.178 nan 8.270 nan 0.000 0.470 102 S N 0.692 116.375 115.700 -0.028 0.000 2.516 102 S HA 0.365 4.835 4.470 0.000 0.000 0.282 102 S C 1.247 175.833 174.600 -0.023 0.000 1.286 102 S CA 0.965 59.157 58.200 -0.014 0.000 1.066 102 S CB 0.913 64.103 63.200 -0.016 0.000 0.884 102 S HN 0.877 nan 8.310 nan 0.000 0.491 103 G N 2.103 110.907 108.800 0.005 0.000 2.316 103 G HA2 -0.213 3.747 3.960 0.000 0.000 0.203 103 G HA3 -0.213 3.747 3.960 0.000 0.000 0.203 103 G C -0.007 174.924 174.900 0.051 0.000 0.999 103 G CA -0.397 44.708 45.100 0.010 0.000 0.649 103 G HN 0.679 nan 8.290 nan 0.000 0.489 104 V N 3.651 123.609 119.914 0.073 0.000 2.397 104 V HA 0.504 4.624 4.120 0.000 0.000 0.262 104 V C 1.022 177.245 176.094 0.214 0.000 1.047 104 V CA 0.779 63.186 62.300 0.179 0.000 1.003 104 V CB 0.319 32.287 31.823 0.243 0.000 1.037 104 V HN 0.745 nan 8.190 nan 0.000 0.480 105 T N 1.270 115.965 114.554 0.235 0.000 2.925 105 T HA 0.383 4.733 4.350 0.000 0.000 0.285 105 T C 0.939 175.807 174.700 0.279 0.000 1.021 105 T CA -0.804 61.418 62.100 0.203 0.000 1.042 105 T CB 1.882 70.841 68.868 0.153 0.000 1.037 105 T HN 0.508 nan 8.240 nan 0.000 0.481 106 K N 1.283 121.788 120.400 0.175 0.000 2.103 106 K HA -0.066 4.254 4.320 0.000 0.000 0.207 106 K C 2.222 178.961 176.600 0.231 0.000 1.048 106 K CA 1.742 58.117 56.287 0.147 0.000 0.930 106 K CB -0.983 31.548 32.500 0.051 0.000 0.716 106 K HN 0.825 nan 8.250 nan 0.000 0.444 107 G N -0.418 108.496 108.800 0.191 0.000 2.509 107 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 107 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 107 G C 1.378 176.412 174.900 0.224 0.000 1.124 107 G CA 0.613 45.822 45.100 0.182 0.000 0.776 107 G HN 0.471 nan 8.290 nan 0.000 0.547 108 G N 0.541 109.506 108.800 0.275 0.000 2.402 108 G HA2 -0.092 3.868 3.960 0.000 0.000 0.216 108 G HA3 -0.092 3.868 3.960 0.000 0.000 0.216 108 G C 1.497 176.545 174.900 0.246 0.000 1.162 108 G CA 0.514 45.767 45.100 0.255 0.000 0.777 108 G HN 0.318 nan 8.290 nan 0.000 0.539 109 F N 1.384 121.455 119.950 0.201 0.000 2.075 109 F HA -0.061 4.466 4.527 0.000 0.000 0.297 109 F C 3.106 179.033 175.800 0.211 0.000 1.113 109 F CA 1.427 59.559 58.000 0.220 0.000 1.218 109 F CB -0.783 38.313 39.000 0.160 0.000 0.984 109 F HN 0.194 nan 8.300 nan 0.000 0.472 110 S N -0.312 115.600 115.700 0.352 0.000 2.413 110 S HA -0.311 4.159 4.470 0.000 0.000 0.237 110 S C 2.116 176.830 174.600 0.191 0.000 1.044 110 S CA 1.413 59.755 58.200 0.237 0.000 1.024 110 S CB -0.528 62.779 63.200 0.178 0.000 0.829 110 S HN 0.361 nan 8.310 nan 0.000 0.475 111 A N 1.015 123.945 122.820 0.184 0.000 1.850 111 A HA 0.197 4.517 4.320 0.000 0.000 0.212 111 A C 2.164 179.822 177.584 0.123 0.000 1.208 111 A CA 1.018 53.138 52.037 0.139 0.000 0.609 111 A CB -0.944 18.141 19.000 0.141 0.000 0.860 111 A HN 0.593 nan 8.150 nan 0.000 0.448 112 I N -0.120 120.535 120.570 0.141 0.000 2.315 112 I HA -0.314 3.856 4.170 0.000 0.000 0.251 112 I C 2.583 178.813 176.117 0.188 0.000 1.125 112 I CA 1.251 62.627 61.300 0.128 0.000 1.392 112 I CB -0.079 38.003 38.000 0.135 0.000 1.065 112 I HN 0.366 nan 8.210 nan 0.000 0.424 113 A N -0.040 122.889 122.820 0.182 0.000 1.877 113 A HA -0.285 4.035 4.320 0.000 0.000 0.216 113 A C 2.180 179.750 177.584 -0.023 0.000 1.186 113 A CA 1.793 53.814 52.037 -0.027 0.000 0.620 113 A CB -0.676 18.394 19.000 0.117 0.000 0.822 113 A HN 0.579 nan 8.150 nan 0.000 0.443 114 Q N -0.253 119.573 119.800 0.044 0.000 2.061 114 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 114 Q C 2.518 178.514 176.000 -0.008 0.000 0.984 114 Q CA 1.781 57.602 55.803 0.030 0.000 0.846 114 Q CB -0.259 28.505 28.738 0.042 0.000 0.902 114 Q HN 0.672 nan 8.270 nan 0.000 0.421 115 S N 0.615 116.300 115.700 -0.025 0.000 2.359 115 S HA -0.192 4.278 4.470 0.000 0.000 0.222 115 S C 1.606 176.102 174.600 -0.173 0.000 1.038 115 S CA 1.401 59.531 58.200 -0.116 0.000 1.051 115 S CB -0.552 62.542 63.200 -0.177 0.000 0.944 115 S HN 0.282 nan 8.310 nan 0.000 0.433 116 F N 1.470 121.296 119.950 -0.206 0.000 2.087 116 F HA -0.176 4.351 4.527 0.000 0.000 0.299 116 F C 2.161 177.753 175.800 -0.346 0.000 1.100 116 F CA 1.206 59.059 58.000 -0.246 0.000 1.226 116 F CB -0.444 38.430 39.000 -0.210 0.000 0.983 116 F HN 0.135 nan 8.300 nan 0.000 0.479 117 L N -0.740 120.447 121.223 -0.061 0.000 2.187 117 L HA -0.234 4.106 4.340 0.000 0.000 0.213 117 L C 2.459 179.241 176.870 -0.147 0.000 1.100 117 L CA 1.248 56.034 54.840 -0.090 0.000 0.765 117 L CB -0.337 41.750 42.059 0.047 0.000 0.904 117 L HN 0.094 nan 8.230 nan 0.000 0.437 118 R N -1.507 118.904 120.500 -0.148 0.000 2.127 118 R HA -0.039 4.301 4.340 0.000 0.000 0.217 118 R C 2.045 178.213 176.300 -0.220 0.000 1.074 118 R CA 0.709 56.721 56.100 -0.148 0.000 0.991 118 R CB 0.123 30.356 30.300 -0.111 0.000 0.895 118 R HN 0.198 nan 8.270 nan 0.000 0.450 119 V N 0.664 120.407 119.914 -0.285 0.000 2.300 119 V HA -0.193 3.927 4.120 0.000 0.000 0.241 119 V C 2.357 178.211 176.094 -0.399 0.000 1.034 119 V CA 1.152 63.264 62.300 -0.313 0.000 1.021 119 V CB -0.375 31.239 31.823 -0.347 0.000 0.662 119 V HN 0.175 nan 8.190 nan 0.000 0.458 120 M N 0.597 119.864 119.600 -0.556 0.000 2.147 120 M HA -0.179 4.301 4.480 0.000 0.000 0.253 120 M C 0.289 176.081 176.300 -0.847 0.000 1.075 120 M CA 2.420 57.240 55.300 -0.799 0.000 1.085 120 M CB -2.707 29.035 32.600 -1.430 0.000 1.305 120 M HN 0.291 nan 8.290 nan 0.000 0.409 121 P HA -0.185 nan 4.420 nan 0.000 0.220 121 P C 1.256 178.403 177.300 -0.256 0.000 1.144 121 P CA 1.497 64.290 63.100 -0.512 0.000 0.800 121 P CB -0.339 31.206 31.700 -0.260 0.000 0.772 122 Q N -0.797 118.849 119.800 -0.257 0.000 2.137 122 Q HA -0.025 4.315 4.340 0.000 0.000 0.198 122 Q C 2.266 178.179 176.000 -0.145 0.000 0.960 122 Q CA 0.895 56.599 55.803 -0.165 0.000 0.847 122 Q CB -0.344 28.300 28.738 -0.156 0.000 0.915 122 Q HN 0.156 nan 8.270 nan 0.000 0.448 123 V N -0.010 119.797 119.914 -0.179 0.000 2.922 123 V HA 0.257 4.377 4.120 0.000 0.000 0.242 123 V C 0.587 176.613 176.094 -0.113 0.000 1.094 123 V CA 0.485 62.703 62.300 -0.137 0.000 1.106 123 V CB 0.271 32.009 31.823 -0.142 0.000 0.799 123 V HN 0.245 nan 8.190 nan 0.000 0.474 124 A N 0.101 122.833 122.820 -0.146 0.000 2.425 124 A HA 0.490 4.810 4.320 0.000 0.000 0.242 124 A C 1.231 178.814 177.584 -0.001 0.000 1.077 124 A CA 0.690 52.693 52.037 -0.057 0.000 0.781 124 A CB 0.468 19.438 19.000 -0.050 0.000 1.020 124 A HN 0.477 nan 8.150 nan 0.000 0.494 125 S N -0.403 115.327 115.700 0.050 0.000 2.163 125 S HA -0.025 4.445 4.470 0.000 0.000 0.151 125 S C 0.679 175.337 174.600 0.096 0.000 1.382 125 S CA 0.339 58.572 58.200 0.054 0.000 2.383 125 S CB -0.362 62.869 63.200 0.052 0.000 0.325 125 S HN 0.791 nan 8.310 nan 0.000 0.349 126 C N 3.216 122.575 119.300 0.098 0.000 2.612 126 C HA 0.322 4.782 4.460 0.000 0.000 0.403 126 C C 0.163 175.251 174.990 0.163 0.000 1.056 126 C CA -0.692 58.390 59.018 0.106 0.000 1.256 126 C CB -2.617 25.164 27.740 0.069 0.000 1.741 126 C HN 0.464 nan 8.230 nan 0.000 0.542 127 F N 3.874 123.830 119.950 0.010 0.000 2.471 127 F HA 0.277 4.804 4.527 0.000 0.000 0.353 127 F C 0.535 176.353 175.800 0.031 0.000 1.113 127 F CA 0.047 58.054 58.000 0.011 0.000 1.262 127 F CB 0.435 39.407 39.000 -0.046 0.000 1.146 127 F HN 0.473 nan 8.300 nan 0.000 0.578 128 N N 7.811 126.082 118.700 -0.716 0.000 2.800 128 N HA 0.278 5.018 4.740 0.000 0.000 0.240 128 N C -2.007 172.990 175.510 -0.855 0.000 1.096 128 N CA -2.531 50.198 53.050 -0.535 0.000 0.877 128 N CB 1.051 39.400 38.487 -0.229 0.000 1.138 128 N HN 0.273 nan 8.380 nan 0.000 0.509 129 P HA -0.167 nan 4.420 nan 0.000 0.215 129 P C 0.509 177.766 177.300 -0.073 0.000 1.163 129 P CA 1.288 64.169 63.100 -0.365 0.000 0.894 129 P CB 0.589 32.284 31.700 -0.009 0.000 0.791 130 D N 0.275 120.640 120.400 -0.058 0.000 2.108 130 D HA -0.160 4.480 4.640 0.000 0.000 0.190 130 D C 2.282 178.593 176.300 0.018 0.000 0.995 130 D CA 1.992 55.994 54.000 0.002 0.000 0.834 130 D CB -1.117 39.676 40.800 -0.012 0.000 0.967 130 D HN 0.137 nan 8.370 nan 0.000 0.446 131 A N 1.381 124.192 122.820 -0.016 0.000 1.865 131 A HA -0.205 4.115 4.320 0.000 0.000 0.217 131 A C 2.183 179.794 177.584 0.045 0.000 1.191 131 A CA 1.793 53.830 52.037 -0.000 0.000 0.623 131 A CB -1.353 17.638 19.000 -0.014 0.000 0.826 131 A HN 0.530 nan 8.150 nan 0.000 0.444 132 W N 1.038 122.265 121.300 -0.121 0.000 2.318 132 W HA -0.209 4.451 4.660 0.000 0.000 0.313 132 W C 2.365 178.928 176.519 0.073 0.000 1.221 132 W CA 2.324 59.663 57.345 -0.009 0.000 1.266 132 W CB -0.884 28.577 29.460 0.002 0.000 1.150 132 W HN 0.388 nan 8.180 nan 0.000 0.496 133 S N 0.588 116.471 115.700 0.306 0.000 2.351 133 S HA -0.237 4.233 4.470 0.000 0.000 0.220 133 S C 2.059 176.697 174.600 0.064 0.000 1.035 133 S CA 2.024 60.356 58.200 0.219 0.000 1.031 133 S CB -0.453 62.869 63.200 0.203 0.000 0.928 133 S HN 0.300 nan 8.310 nan 0.000 0.433 134 R N -0.280 120.238 120.500 0.029 0.000 2.133 134 R HA -0.181 4.159 4.340 0.000 0.000 0.245 134 R C 2.589 178.848 176.300 -0.068 0.000 1.137 134 R CA 2.048 58.140 56.100 -0.013 0.000 0.947 134 R CB -1.075 29.213 30.300 -0.020 0.000 0.865 134 R HN 0.483 nan 8.270 nan 0.000 0.437 135 c N -0.643 117.880 118.600 -0.128 0.000 2.450 135 c HA -0.040 4.530 4.570 0.000 0.000 0.279 135 c C 2.349 176.248 174.090 -0.318 0.000 1.335 135 c CA -0.144 56.055 56.329 -0.216 0.000 1.749 135 c CB -1.008 41.358 42.510 -0.241 0.000 1.963 135 c HN 0.437 nan 8.230 nan 0.000 0.501 136 F N 2.735 122.365 119.950 -0.533 0.000 2.102 136 F HA -0.146 4.381 4.527 0.000 0.000 0.298 136 F C 2.248 177.865 175.800 -0.305 0.000 1.105 136 F CA 1.777 59.423 58.000 -0.590 0.000 1.239 136 F CB -0.428 38.174 39.000 -0.663 0.000 0.991 136 F HN 0.228 nan 8.300 nan 0.000 0.474 137 N N 0.446 119.168 118.700 0.036 0.000 2.289 137 N HA -0.204 4.536 4.740 0.000 0.000 0.184 137 N C 1.904 177.349 175.510 -0.109 0.000 1.016 137 N CA 1.127 54.191 53.050 0.023 0.000 0.872 137 N CB -0.454 38.072 38.487 0.063 0.000 0.973 137 N HN 0.245 nan 8.380 nan 0.000 0.433 138 R N 1.785 122.190 120.500 -0.158 0.000 2.081 138 R HA 0.079 4.419 4.340 0.000 0.000 0.235 138 R C 2.024 178.185 176.300 -0.232 0.000 1.131 138 R CA 1.039 57.036 56.100 -0.171 0.000 0.960 138 R CB -0.799 29.399 30.300 -0.169 0.000 0.856 138 R HN 0.211 nan 8.270 nan 0.000 0.436 139 I N 0.040 120.404 120.570 -0.343 0.000 2.252 139 I HA -0.227 3.943 4.170 0.000 0.000 0.245 139 I C 1.935 177.826 176.117 -0.377 0.000 1.102 139 I CA 1.652 62.709 61.300 -0.405 0.000 1.385 139 I CB -0.553 37.084 38.000 -0.604 0.000 1.064 139 I HN 0.240 nan 8.210 nan 0.000 0.414 140 T N 0.351 114.679 114.554 -0.377 0.000 2.622 140 T HA -0.202 4.148 4.350 0.000 0.000 0.266 140 T C 1.927 176.464 174.700 -0.271 0.000 1.047 140 T CA 2.324 64.270 62.100 -0.257 0.000 1.159 140 T CB -0.384 68.457 68.868 -0.046 0.000 0.863 140 T HN 0.348 nan 8.240 nan 0.000 0.422 141 T N 0.974 115.414 114.554 -0.191 0.000 2.624 141 T HA -0.208 4.142 4.350 0.000 0.000 0.266 141 T C 2.011 176.594 174.700 -0.194 0.000 1.050 141 T CA 1.726 63.727 62.100 -0.165 0.000 1.163 141 T CB -0.997 67.798 68.868 -0.120 0.000 0.861 141 T HN 0.555 nan 8.240 nan 0.000 0.443 142 G N 0.627 109.307 108.800 -0.200 0.000 2.404 142 G HA2 -0.147 3.813 3.960 0.000 0.000 0.215 142 G HA3 -0.147 3.813 3.960 0.000 0.000 0.215 142 G C 1.572 176.339 174.900 -0.221 0.000 1.174 142 G CA 0.723 45.713 45.100 -0.183 0.000 0.780 142 G HN 0.437 nan 8.290 nan 0.000 0.537 143 M N 0.250 119.673 119.600 -0.295 0.000 2.202 143 M HA -0.039 4.441 4.480 0.000 0.000 0.262 143 M C 1.621 177.635 176.300 -0.476 0.000 1.063 143 M CA 1.144 56.222 55.300 -0.370 0.000 1.097 143 M CB -0.062 32.278 32.600 -0.432 0.000 1.382 143 M HN 0.206 nan 8.290 nan 0.000 0.413 144 T N 1.030 115.267 114.554 -0.529 0.000 3.400 144 T HA 0.134 4.484 4.350 0.000 0.000 0.362 144 T C 0.792 175.345 174.700 -0.246 0.000 1.823 144 T CA -0.341 61.472 62.100 -0.478 0.000 1.374 144 T CB 0.157 68.645 68.868 -0.633 0.000 1.130 144 T HN 0.175 nan 8.240 nan 0.000 0.744 145 E N 2.558 122.653 120.200 -0.174 0.000 2.024 145 E HA 0.067 4.417 4.350 0.000 0.000 0.190 145 E C -0.493 176.062 176.600 -0.075 0.000 0.974 145 E CA 0.851 57.185 56.400 -0.110 0.000 0.810 145 E CB -0.308 29.340 29.700 -0.088 0.000 0.775 145 E HN 0.571 nan 8.360 nan 0.000 0.453 146 P HA 0.154 nan 4.420 nan 0.000 0.259 146 P C 0.546 177.834 177.300 -0.019 0.000 1.233 146 P CA 0.083 63.164 63.100 -0.032 0.000 0.827 146 P CB 0.422 32.108 31.700 -0.022 0.000 1.154 147 L N 0.979 122.187 121.223 -0.025 0.000 2.573 147 L HA -0.051 4.289 4.340 0.000 0.000 0.290 147 L C -0.923 175.957 176.870 0.016 0.000 1.247 147 L CA -0.949 53.896 54.840 0.009 0.000 0.876 147 L CB -0.735 41.331 42.059 0.012 0.000 1.123 147 L HN -0.067 nan 8.230 nan 0.000 0.505 148 P HA -0.071 nan 4.420 nan 0.000 0.212 148 P C -0.430 176.894 177.300 0.040 0.000 1.027 148 P CA 1.044 64.166 63.100 0.035 0.000 0.913 148 P CB 0.243 31.969 31.700 0.044 0.000 0.573 149 A N 0.000 122.855 122.820 0.058 0.000 2.254 149 A HA 0.000 4.320 4.320 0.000 0.000 0.244 149 A CA 0.000 52.075 52.037 0.064 0.000 0.836 149 A CB 0.000 19.027 19.000 0.045 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486