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 1qjg_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVENPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 N N 2.049 120.727 118.700 -0.036 0.000 2.483 2 N HA 0.386 nan 4.740 nan 0.000 0.267 2 N C -0.530 174.948 175.510 -0.054 0.000 0.998 2 N CA -0.039 52.980 53.050 -0.052 0.000 0.918 2 N CB 2.421 40.874 38.487 -0.058 0.000 1.215 2 N HN 0.408 8.776 8.380 -0.020 0.000 0.500 3 T N 0.852 115.379 114.554 -0.045 0.000 2.918 3 T HA 0.547 nan 4.350 nan 0.000 0.283 3 T C -0.497 174.169 174.700 -0.057 0.000 1.001 3 T CA -2.835 59.243 62.100 -0.037 0.000 1.041 3 T CB 0.164 69.017 68.868 -0.024 0.000 1.028 3 T HN 0.192 8.409 8.240 -0.038 0.000 0.511 4 P HA -0.221 nan 4.420 nan 0.000 0.215 4 P C 1.545 178.800 177.300 -0.074 0.000 1.157 4 P CA 2.832 65.894 63.100 -0.062 0.000 0.868 4 P CB -0.072 31.610 31.700 -0.031 0.000 0.788 5 E N -3.694 116.481 120.200 -0.043 0.000 2.097 5 E HA -0.395 nan 4.350 nan 0.000 0.196 5 E C 2.166 178.744 176.600 -0.038 0.000 1.000 5 E CA 3.236 59.616 56.400 -0.034 0.000 0.804 5 E CB -1.144 28.549 29.700 -0.013 0.000 0.740 5 E HN 0.610 8.952 8.360 -0.030 0.000 0.454 6 H N 1.476 120.466 119.070 -0.132 0.000 2.276 6 H HA -0.209 nan 4.556 nan 0.000 0.301 6 H C 2.000 177.197 175.328 -0.218 0.000 1.073 6 H CA 2.818 58.772 56.048 -0.157 0.000 1.311 6 H CB 0.170 29.825 29.762 -0.179 0.000 1.379 6 H HN -0.756 7.554 8.280 0.049 0.000 0.494 7 M N -1.804 117.454 119.600 -0.570 0.000 2.144 7 M HA -0.511 nan 4.480 nan 0.000 0.260 7 M C 2.517 178.622 176.300 -0.326 0.000 1.067 7 M CA 4.481 59.334 55.300 -0.745 0.000 1.095 7 M CB -0.262 31.884 32.600 -0.757 0.000 1.365 7 M HN -0.174 7.915 8.290 -0.335 0.000 0.406 8 T N 1.028 115.449 114.554 -0.222 0.000 2.746 8 T HA -0.293 nan 4.350 nan 0.000 0.267 8 T C 1.492 176.092 174.700 -0.167 0.000 1.039 8 T CA 4.786 66.790 62.100 -0.160 0.000 1.142 8 T CB -0.673 68.133 68.868 -0.105 0.000 0.866 8 T HN 0.256 8.362 8.240 -0.207 0.010 0.444 9 A N 0.927 123.651 122.820 -0.161 0.000 1.930 9 A HA -0.169 nan 4.320 nan 0.000 0.217 9 A C 1.881 179.392 177.584 -0.120 0.000 1.175 9 A CA 3.092 55.059 52.037 -0.117 0.000 0.627 9 A CB -0.853 18.104 19.000 -0.071 0.000 0.815 9 A HN -0.297 7.656 8.150 -0.176 0.091 0.443 10 V N -0.627 119.177 119.914 -0.182 0.000 2.343 10 V HA -0.444 nan 4.120 nan 0.000 0.247 10 V C 1.925 178.009 176.094 -0.016 0.000 1.051 10 V CA 4.673 66.927 62.300 -0.078 0.000 1.036 10 V CB -0.849 30.962 31.823 -0.019 0.000 0.654 10 V HN 0.035 7.962 8.190 -0.304 0.081 0.451 11 V N -0.443 119.390 119.914 -0.135 0.000 2.343 11 V HA -0.536 nan 4.120 nan 0.000 0.247 11 V C 2.029 177.968 176.094 -0.258 0.000 1.051 11 V CA 4.572 66.641 62.300 -0.384 0.000 1.036 11 V CB -0.835 30.521 31.823 -0.778 0.000 0.654 11 V HN -0.380 7.642 8.190 -0.152 0.077 0.451 12 Q N -1.807 117.880 119.800 -0.187 0.000 2.167 12 Q HA -0.344 nan 4.340 nan 0.000 0.202 12 Q C 2.608 178.574 176.000 -0.057 0.000 0.970 12 Q CA 3.082 58.813 55.803 -0.120 0.000 0.855 12 Q CB -0.277 28.404 28.738 -0.095 0.000 0.911 12 Q HN -0.132 8.025 8.270 -0.188 0.000 0.438 13 R N 0.655 121.140 120.500 -0.024 0.000 2.066 13 R HA -0.263 nan 4.340 nan 0.000 0.232 13 R C 1.751 178.076 176.300 0.041 0.000 1.131 13 R CA 2.163 58.268 56.100 0.009 0.000 0.955 13 R CB -0.725 29.589 30.300 0.023 0.000 0.851 13 R HN -0.097 8.037 8.270 -0.037 0.113 0.432 14 Y N -0.190 120.075 120.300 -0.058 0.000 2.114 14 Y HA -0.433 nan 4.550 nan 0.000 0.282 14 Y C 2.200 178.077 175.900 -0.039 0.000 1.165 14 Y CA 3.912 61.999 58.100 -0.021 0.000 1.148 14 Y CB -0.062 38.425 38.460 0.045 0.000 0.972 14 Y HN 0.020 8.405 8.280 0.175 0.000 0.504 15 V N -2.683 117.180 119.914 -0.085 0.000 2.515 15 V HA -0.502 nan 4.120 nan 0.000 0.250 15 V C 1.918 177.945 176.094 -0.112 0.000 1.058 15 V CA 3.734 65.947 62.300 -0.145 0.000 1.064 15 V CB -1.510 30.256 31.823 -0.094 0.000 0.675 15 V HN -0.174 8.020 8.190 0.007 0.000 0.461 16 A N -0.711 122.062 122.820 -0.079 0.000 1.872 16 A HA -0.266 nan 4.320 nan 0.000 0.214 16 A C 1.693 179.236 177.584 -0.069 0.000 1.187 16 A CA 3.253 55.256 52.037 -0.055 0.000 0.614 16 A CB -0.783 18.196 19.000 -0.035 0.000 0.826 16 A HN -0.481 7.517 8.150 -0.063 0.114 0.442 17 A N -0.951 121.818 122.820 -0.086 0.000 1.940 17 A HA -0.277 nan 4.320 nan 0.000 0.219 17 A C 1.878 179.386 177.584 -0.127 0.000 1.176 17 A CA 3.029 55.010 52.037 -0.093 0.000 0.631 17 A CB -0.690 18.257 19.000 -0.089 0.000 0.814 17 A HN 0.171 8.273 8.150 -0.079 0.000 0.446 18 L N -2.340 118.765 121.223 -0.197 0.000 2.056 18 L HA -0.351 nan 4.340 nan 0.000 0.207 18 L C 1.738 178.558 176.870 -0.084 0.000 1.078 18 L CA 3.057 57.788 54.840 -0.181 0.000 0.749 18 L CB -0.494 41.399 42.059 -0.276 0.000 0.901 18 L HN -0.225 7.847 8.230 -0.252 0.007 0.433 19 N N -1.727 116.934 118.700 -0.065 0.000 2.166 19 N HA -0.247 nan 4.740 nan 0.000 0.186 19 N C 1.751 177.248 175.510 -0.022 0.000 1.019 19 N CA 2.596 55.632 53.050 -0.024 0.000 0.856 19 N CB 0.190 38.669 38.487 -0.014 0.000 0.993 19 N HN -0.410 7.846 8.380 -0.085 0.073 0.426 20 A N -3.238 119.562 122.820 -0.033 0.000 2.169 20 A HA 0.114 nan 4.320 nan 0.000 0.212 20 A C 0.739 178.307 177.584 -0.028 0.000 1.153 20 A CA 0.314 52.336 52.037 -0.026 0.000 0.756 20 A CB 0.320 19.305 19.000 -0.026 0.000 0.813 20 A HN -0.075 7.948 8.150 -0.047 0.100 0.471 21 G N -0.904 107.873 108.800 -0.038 0.000 2.136 21 G HA2 -0.300 nan 3.960 nan 0.000 0.242 21 G HA3 -0.300 nan 3.960 nan 0.000 0.242 21 G C -0.549 174.327 174.900 -0.039 0.000 0.989 21 G CA -0.096 44.981 45.100 -0.037 0.000 0.682 21 G HN -0.488 7.625 8.290 -0.048 0.148 0.522 22 D N 0.929 121.302 120.400 -0.046 0.000 2.551 22 D HA 0.135 nan 4.640 nan 0.000 0.223 22 D C 0.329 176.599 176.300 -0.051 0.000 1.144 22 D CA -1.533 52.442 54.000 -0.041 0.000 1.025 22 D CB -0.554 40.224 40.800 -0.037 0.000 1.085 22 D HN -0.161 8.143 8.370 -0.054 0.034 0.506 23 L N 3.919 125.118 121.223 -0.040 0.000 1.990 23 L HA -0.365 nan 4.340 nan 0.000 0.213 23 L C 0.916 177.769 176.870 -0.029 0.000 1.072 23 L CA 3.411 58.229 54.840 -0.037 0.000 0.755 23 L CB 0.069 42.119 42.059 -0.014 0.000 0.889 23 L HN -0.426 7.747 8.230 -0.032 0.038 0.432 24 D N -2.454 117.939 120.400 -0.012 0.000 2.264 24 D HA -0.189 nan 4.640 nan 0.000 0.208 24 D C 2.642 178.948 176.300 0.009 0.000 0.966 24 D CA 3.301 57.303 54.000 0.004 0.000 0.864 24 D CB -0.926 39.877 40.800 0.006 0.000 0.933 24 D HN 0.309 8.672 8.370 -0.012 0.000 0.499 25 G N -1.812 106.986 108.800 -0.003 0.000 2.484 25 G HA2 -0.088 nan 3.960 nan 0.000 0.218 25 G HA3 -0.088 nan 3.960 nan 0.000 0.218 25 G C 0.014 174.926 174.900 0.020 0.000 1.130 25 G CA 1.410 46.514 45.100 0.006 0.000 0.784 25 G HN -0.293 8.076 8.290 -0.015 -0.088 0.543 26 I N -0.181 120.383 120.570 -0.010 0.000 2.429 26 I HA -0.147 nan 4.170 nan 0.000 0.247 26 I C 1.826 178.016 176.117 0.121 0.000 1.099 26 I CA 2.468 63.771 61.300 0.005 0.000 1.422 26 I CB 0.825 38.669 38.000 -0.261 0.000 1.112 26 I HN -0.780 7.254 8.210 -0.039 0.152 0.430 27 V N 0.024 119.966 119.914 0.047 0.000 2.469 27 V HA -0.413 nan 4.120 nan 0.000 0.251 27 V C 1.969 178.168 176.094 0.174 0.000 1.064 27 V CA 3.966 66.324 62.300 0.097 0.000 1.066 27 V CB -1.649 30.200 31.823 0.044 0.000 0.667 27 V HN 0.102 8.287 8.190 -0.009 0.000 0.461 28 A N -0.267 122.625 122.820 0.119 0.000 2.070 28 A HA -0.207 nan 4.320 nan 0.000 0.220 28 A C 1.197 178.840 177.584 0.100 0.000 1.159 28 A CA 2.827 54.921 52.037 0.095 0.000 0.656 28 A CB -0.583 18.453 19.000 0.059 0.000 0.800 28 A HN -0.330 7.849 8.150 0.085 0.021 0.453 29 L N -4.088 117.208 121.223 0.121 0.000 2.217 29 L HA -0.133 nan 4.340 nan 0.000 0.211 29 L C -0.612 176.135 176.870 -0.206 0.000 1.107 29 L CA 1.738 56.556 54.840 -0.037 0.000 0.783 29 L CB 0.094 42.083 42.059 -0.116 0.000 0.919 29 L HN -0.452 7.724 8.230 0.186 0.166 0.442 30 F N -2.920 116.981 119.950 -0.082 0.000 2.380 30 F HA 0.154 nan 4.527 nan 0.000 0.321 30 F C -0.345 175.421 175.800 -0.056 0.000 1.103 30 F CA -0.789 57.148 58.000 -0.105 0.000 1.067 30 F CB 1.178 40.127 39.000 -0.084 0.000 1.265 30 F HN -0.806 7.721 8.300 0.442 0.039 0.517 31 A N 0.347 123.240 122.820 0.122 0.000 2.264 31 A HA 0.198 nan 4.320 nan 0.000 0.304 31 A C 1.006 178.640 177.584 0.083 0.000 1.100 31 A CA -1.952 50.127 52.037 0.069 0.000 0.839 31 A CB 1.770 20.786 19.000 0.027 0.000 1.121 31 A HN -0.051 8.173 8.150 0.123 0.000 0.496 32 D N 0.214 120.645 120.400 0.052 0.000 2.182 32 D HA -0.362 nan 4.640 nan 0.000 0.201 32 D C 0.404 176.724 176.300 0.032 0.000 0.986 32 D CA 3.388 57.412 54.000 0.040 0.000 0.847 32 D CB -0.251 40.565 40.800 0.027 0.000 0.942 32 D HN 0.642 9.038 8.370 0.042 0.000 0.467 33 D N -4.262 116.156 120.400 0.030 0.000 2.369 33 D HA 0.051 nan 4.640 nan 0.000 0.211 33 D C -0.139 176.175 176.300 0.024 0.000 1.077 33 D CA -1.115 52.897 54.000 0.020 0.000 0.842 33 D CB -0.570 40.237 40.800 0.013 0.000 0.947 33 D HN -0.229 8.139 8.370 0.031 0.021 0.509 34 A N 0.945 123.797 122.820 0.053 0.000 2.577 34 A HA -0.120 nan 4.320 nan 0.000 0.233 34 A C -0.866 176.745 177.584 0.045 0.000 1.076 34 A CA 1.291 53.380 52.037 0.087 0.000 0.767 34 A CB 0.672 19.830 19.000 0.264 0.000 1.017 34 A HN -0.362 7.625 8.150 0.066 0.202 0.511 35 T N -3.863 110.716 114.554 0.042 0.000 2.906 35 T HA 0.748 nan 4.350 nan 0.000 0.295 35 T C -1.564 173.123 174.700 -0.021 0.000 1.061 35 T CA -1.809 60.281 62.100 -0.017 0.000 1.000 35 T CB 2.554 71.409 68.868 -0.023 0.000 1.103 35 T HN -0.122 8.051 8.240 0.061 0.104 0.486 36 V N 0.674 120.520 119.914 -0.113 0.000 2.638 36 V HA 0.536 nan 4.120 nan 0.000 0.306 36 V C -2.320 173.647 176.094 -0.212 0.000 1.052 36 V CA -0.739 61.455 62.300 -0.177 0.000 0.885 36 V CB 3.284 34.863 31.823 -0.408 0.000 0.999 36 V HN 0.676 8.784 8.190 -0.136 0.000 0.424 37 E N 7.447 127.562 120.200 -0.141 0.000 2.518 37 E HA 0.330 nan 4.350 nan 0.000 0.240 37 E C -2.663 173.881 176.600 -0.092 0.000 0.996 37 E CA -1.169 55.158 56.400 -0.122 0.000 0.768 37 E CB 2.169 31.838 29.700 -0.051 0.000 1.329 37 E HN 0.349 8.668 8.360 -0.067 0.000 0.408 38 N N 6.833 125.428 118.700 -0.174 0.000 2.540 38 N HA 0.479 nan 4.740 nan 0.000 0.275 38 N C -2.879 172.643 175.510 0.020 0.000 1.053 38 N CA -3.035 50.007 53.050 -0.014 0.000 0.876 38 N CB 2.113 40.578 38.487 -0.036 0.000 1.284 38 N HN 0.452 8.658 8.380 -0.290 0.000 0.518 39 P HA 0.443 nan 4.420 nan 0.000 0.284 39 P C -0.986 176.241 177.300 -0.122 0.000 1.292 39 P CA -1.145 61.877 63.100 -0.129 0.000 0.800 39 P CB 1.577 32.919 31.700 -0.597 0.000 1.188 40 V N 0.104 119.944 119.914 -0.124 0.000 2.540 40 V HA -0.322 nan 4.120 nan 0.000 0.297 40 V C 0.756 176.789 176.094 -0.102 0.000 1.024 40 V CA 1.922 64.175 62.300 -0.078 0.000 1.105 40 V CB -1.752 30.037 31.823 -0.056 0.000 0.938 40 V HN 0.083 8.181 8.190 -0.155 0.000 0.482 41 G N 7.748 116.505 108.800 -0.072 0.000 2.339 41 G HA2 -0.220 nan 3.960 nan 0.000 0.209 41 G HA3 -0.220 nan 3.960 nan 0.000 0.209 41 G C -0.651 174.210 174.900 -0.065 0.000 1.015 41 G CA -0.050 45.009 45.100 -0.068 0.000 0.635 41 G HN 0.762 9.402 8.290 -0.057 -0.384 0.499 42 S N 3.528 119.183 115.700 -0.075 0.000 2.634 42 S HA 0.035 nan 4.470 nan 0.000 0.261 42 S C -0.285 174.277 174.600 -0.062 0.000 1.271 42 S CA -0.037 58.123 58.200 -0.065 0.000 0.985 42 S CB 1.313 64.473 63.200 -0.068 0.000 0.968 42 S HN -0.526 7.658 8.310 -0.089 0.073 0.568 43 E N -0.800 119.367 120.200 -0.056 0.000 2.366 43 E HA 0.036 nan 4.350 nan 0.000 0.266 43 E C -1.440 175.112 176.600 -0.080 0.000 1.015 43 E CA -2.256 54.110 56.400 -0.056 0.000 0.906 43 E CB -0.918 28.756 29.700 -0.043 0.000 0.979 43 E HN 0.054 8.384 8.360 -0.050 0.000 0.443 44 P HA 0.022 nan 4.420 nan 0.000 0.282 44 P C -1.208 176.029 177.300 -0.105 0.000 1.262 44 P CA -0.554 62.486 63.100 -0.101 0.000 0.773 44 P CB 0.837 32.495 31.700 -0.071 0.000 0.879 45 R N 4.430 124.836 120.500 -0.156 0.000 2.316 45 R HA 0.172 nan 4.340 nan 0.000 0.314 45 R C -0.752 175.485 176.300 -0.105 0.000 1.069 45 R CA -0.555 55.466 56.100 -0.132 0.000 0.959 45 R CB 0.304 30.496 30.300 -0.180 0.000 0.987 45 R HN 0.395 8.532 8.270 -0.222 0.000 0.446 46 S N 2.933 118.594 115.700 -0.064 0.000 2.472 46 S HA 0.580 nan 4.470 nan 0.000 0.303 46 S C -0.822 173.759 174.600 -0.032 0.000 1.099 46 S CA -1.062 57.111 58.200 -0.044 0.000 1.077 46 S CB 1.066 64.248 63.200 -0.030 0.000 1.031 46 S HN 0.255 8.533 8.310 -0.054 0.000 0.487 47 G N 6.728 115.514 108.800 -0.023 0.000 2.712 47 G HA2 -0.345 nan 3.960 nan 0.000 0.686 47 G HA3 -0.345 nan 3.960 nan 0.000 0.686 47 G C 0.234 175.124 174.900 -0.016 0.000 1.321 47 G CA -0.194 44.900 45.100 -0.010 0.000 0.813 47 G HN 0.574 8.852 8.290 -0.020 0.000 0.599 48 T N -1.640 112.915 114.554 0.002 0.000 2.737 48 T HA -0.410 nan 4.350 nan 0.000 0.269 48 T C 1.779 176.482 174.700 0.005 0.000 1.040 48 T CA 4.289 66.392 62.100 0.005 0.000 1.142 48 T CB -0.346 68.536 68.868 0.024 0.000 0.861 48 T HN 0.076 8.323 8.240 0.012 0.000 0.456 49 A N 1.808 124.632 122.820 0.006 0.000 1.841 49 A HA -0.310 nan 4.320 nan 0.000 0.216 49 A C 1.394 178.986 177.584 0.013 0.000 1.199 49 A CA 2.802 54.844 52.037 0.009 0.000 0.621 49 A CB -0.937 18.066 19.000 0.005 0.000 0.835 49 A HN -0.062 8.091 8.150 0.005 0.000 0.445 50 A N -1.716 121.106 122.820 0.003 0.000 1.940 50 A HA -0.314 nan 4.320 nan 0.000 0.219 50 A C 2.380 179.980 177.584 0.026 0.000 1.176 50 A CA 2.791 54.831 52.037 0.005 0.000 0.631 50 A CB -0.889 18.099 19.000 -0.019 0.000 0.814 50 A HN 0.029 8.177 8.150 -0.004 0.000 0.446 51 I N -1.797 118.772 120.570 -0.001 0.000 2.252 51 I HA -0.547 nan 4.170 nan 0.000 0.245 51 I C 1.600 177.814 176.117 0.163 0.000 1.102 51 I CA 3.830 65.144 61.300 0.023 0.000 1.385 51 I CB -0.307 37.598 38.000 -0.158 0.000 1.064 51 I HN -0.023 8.161 8.210 -0.024 0.012 0.414 52 R N 0.236 120.789 120.500 0.089 0.000 2.070 52 R HA -0.446 nan 4.340 nan 0.000 0.233 52 R C 1.962 178.311 176.300 0.082 0.000 1.137 52 R CA 4.182 60.337 56.100 0.092 0.000 0.945 52 R CB -0.220 30.107 30.300 0.045 0.000 0.845 52 R HN 0.310 8.414 8.270 0.043 0.192 0.430 53 E N -1.485 118.749 120.200 0.058 0.000 2.085 53 E HA -0.430 nan 4.350 nan 0.000 0.194 53 E C 2.436 179.048 176.600 0.018 0.000 0.994 53 E CA 2.792 59.211 56.400 0.031 0.000 0.801 53 E CB -0.363 29.354 29.700 0.028 0.000 0.743 53 E HN 0.014 8.406 8.360 0.052 0.000 0.453 54 F N 1.454 121.355 119.950 -0.082 0.000 2.075 54 F HA -0.386 nan 4.527 nan 0.000 0.297 54 F C 1.623 177.309 175.800 -0.191 0.000 1.113 54 F CA 3.209 61.106 58.000 -0.171 0.000 1.218 54 F CB 0.194 39.028 39.000 -0.277 0.000 0.984 54 F HN -0.364 8.043 8.300 0.178 0.000 0.472 55 Y N -1.725 118.356 120.300 -0.364 0.000 2.373 55 Y HA -0.411 nan 4.550 nan 0.000 0.293 55 Y C 2.012 177.733 175.900 -0.299 0.000 1.129 55 Y CA 3.552 61.392 58.100 -0.432 0.000 1.226 55 Y CB -0.797 37.588 38.460 -0.126 0.000 1.000 55 Y HN -0.028 8.316 8.280 0.107 0.000 0.549 56 A N -1.285 121.495 122.820 -0.066 0.000 1.972 56 A HA -0.296 nan 4.320 nan 0.000 0.219 56 A C 1.547 179.056 177.584 -0.126 0.000 1.169 56 A CA 2.712 54.709 52.037 -0.068 0.000 0.635 56 A CB -0.976 18.001 19.000 -0.039 0.000 0.810 56 A HN 0.310 8.420 8.150 -0.031 0.021 0.446 57 N N -1.878 116.707 118.700 -0.193 0.000 2.251 57 N HA -0.058 nan 4.740 nan 0.000 0.181 57 N C 2.499 177.851 175.510 -0.264 0.000 1.019 57 N CA 2.707 55.636 53.050 -0.203 0.000 0.862 57 N CB 0.582 38.962 38.487 -0.178 0.000 0.992 57 N HN -0.476 7.755 8.380 -0.222 0.015 0.429 58 S N 2.552 118.011 115.700 -0.402 0.000 2.400 58 S HA -0.262 nan 4.470 nan 0.000 0.232 58 S C 1.812 176.264 174.600 -0.248 0.000 1.025 58 S CA 3.819 61.786 58.200 -0.389 0.000 0.993 58 S CB -0.057 62.792 63.200 -0.585 0.000 0.808 58 S HN -0.232 7.747 8.310 -0.550 0.000 0.478 59 L N -1.864 119.249 121.223 -0.182 0.000 2.552 59 L HA -0.168 nan 4.340 nan 0.000 0.227 59 L C 0.296 177.097 176.870 -0.115 0.000 1.146 59 L CA 0.758 55.529 54.840 -0.116 0.000 0.858 59 L CB -0.554 41.462 42.059 -0.071 0.000 0.969 59 L HN -0.550 7.543 8.230 -0.193 0.021 0.451 60 K N -1.986 118.328 120.400 -0.144 0.000 2.160 60 K HA -0.244 nan 4.320 nan 0.000 0.206 60 K C -0.093 176.435 176.600 -0.119 0.000 1.047 60 K CA 2.050 58.261 56.287 -0.128 0.000 0.930 60 K CB 0.215 32.623 32.500 -0.153 0.000 0.720 60 K HN -0.300 7.655 8.250 -0.172 0.191 0.450 61 L N -3.982 117.150 121.223 -0.152 0.000 2.294 61 L HA 0.498 nan 4.340 nan 0.000 0.283 61 L C -2.240 174.589 176.870 -0.069 0.000 1.015 61 L CA -3.176 51.594 54.840 -0.117 0.000 0.831 61 L CB 0.221 42.161 42.059 -0.199 0.000 1.217 61 L HN -0.747 7.337 8.230 -0.190 0.033 0.420 62 P HA -0.106 nan 4.420 nan 0.000 0.258 62 P C -1.521 175.811 177.300 0.054 0.000 1.172 62 P CA 0.599 63.706 63.100 0.012 0.000 0.762 62 P CB 0.278 31.992 31.700 0.023 0.000 0.764 63 L N 3.284 124.535 121.223 0.047 0.000 2.360 63 L HA 0.302 nan 4.340 nan 0.000 0.271 63 L C -0.587 176.338 176.870 0.090 0.000 1.057 63 L CA -1.231 53.669 54.840 0.100 0.000 0.803 63 L CB 1.206 43.315 42.059 0.083 0.000 1.207 63 L HN 0.172 8.413 8.230 0.017 0.000 0.445 64 A N 2.506 125.397 122.820 0.118 0.000 2.536 64 A HA 0.403 nan 4.320 nan 0.000 0.329 64 A C -1.641 176.009 177.584 0.110 0.000 1.321 64 A CA -1.043 51.047 52.037 0.088 0.000 0.804 64 A CB 0.537 19.582 19.000 0.074 0.000 1.126 64 A HN 0.428 8.676 8.150 0.163 0.000 0.480 65 V N 4.341 124.320 119.914 0.109 0.000 2.481 65 V HA 0.493 nan 4.120 nan 0.000 0.286 65 V C -1.067 175.111 176.094 0.141 0.000 1.042 65 V CA -0.907 61.491 62.300 0.163 0.000 0.928 65 V CB 0.202 32.117 31.823 0.154 0.000 0.986 65 V HN 0.247 8.807 8.190 0.077 -0.323 0.462 66 E N 5.847 126.166 120.200 0.199 0.000 2.308 66 E HA 0.308 nan 4.350 nan 0.000 0.275 66 E C -1.695 175.037 176.600 0.220 0.000 0.890 66 E CA -1.832 54.661 56.400 0.155 0.000 0.754 66 E CB 4.546 34.311 29.700 0.108 0.000 1.207 66 E HN 0.138 8.665 8.360 0.278 0.000 0.426 67 L N 4.821 126.139 121.223 0.158 0.000 2.369 67 L HA 0.175 nan 4.340 nan 0.000 0.279 67 L C 0.604 177.565 176.870 0.152 0.000 1.108 67 L CA 0.546 55.495 54.840 0.182 0.000 0.852 67 L CB 0.035 42.146 42.059 0.086 0.000 1.169 67 L HN 0.407 8.697 8.230 0.100 0.000 0.452 68 T N 1.365 116.028 114.554 0.182 0.000 3.081 68 T HA 0.070 nan 4.350 nan 0.000 0.250 68 T C 0.317 175.076 174.700 0.099 0.000 1.100 68 T CA 0.107 62.279 62.100 0.120 0.000 1.038 68 T CB 0.503 69.436 68.868 0.107 0.000 0.962 68 T HN 0.378 8.773 8.240 0.258 0.000 0.516 69 Q N -0.510 119.360 119.800 0.117 0.000 2.685 69 Q HA 0.202 nan 4.340 nan 0.000 0.301 69 Q C -1.771 174.283 176.000 0.090 0.000 0.924 69 Q CA -1.007 54.850 55.803 0.091 0.000 0.755 69 Q CB 3.596 32.387 28.738 0.089 0.000 1.470 69 Q HN -0.406 7.913 8.270 0.151 0.042 0.434 70 E N -0.213 120.027 120.200 0.066 0.000 2.413 70 E HA 0.007 nan 4.350 nan 0.000 0.263 70 E C -0.530 176.114 176.600 0.074 0.000 1.015 70 E CA -0.113 56.319 56.400 0.053 0.000 0.916 70 E CB 0.281 30.004 29.700 0.038 0.000 0.947 70 E HN 0.041 8.436 8.360 0.058 0.000 0.440 71 V N 2.057 122.003 119.914 0.052 0.000 2.715 71 V HA -0.040 nan 4.120 nan 0.000 0.299 71 V C 0.176 176.314 176.094 0.072 0.000 1.054 71 V CA 0.259 62.602 62.300 0.071 0.000 1.077 71 V CB -0.074 31.739 31.823 -0.017 0.000 0.972 71 V HN 0.289 8.492 8.190 0.022 0.000 0.484 72 R N 6.289 126.855 120.500 0.109 0.000 2.265 72 R HA 0.358 nan 4.340 nan 0.000 0.328 72 R C -2.082 174.280 176.300 0.104 0.000 0.969 72 R CA -1.490 54.665 56.100 0.091 0.000 0.832 72 R CB 1.589 31.945 30.300 0.093 0.000 1.139 72 R HN 0.517 8.881 8.270 0.157 0.000 0.457 73 A N 2.576 125.438 122.820 0.069 0.000 2.374 73 A HA 0.819 nan 4.320 nan 0.000 0.305 73 A C -1.996 175.618 177.584 0.049 0.000 1.053 73 A CA -0.703 51.373 52.037 0.065 0.000 0.726 73 A CB 2.323 21.327 19.000 0.006 0.000 1.229 73 A HN -0.011 8.169 8.150 0.050 0.000 0.431 74 V N 2.182 122.137 119.914 0.070 0.000 3.036 74 V HA 0.133 nan 4.120 nan 0.000 0.288 74 V C -1.767 174.372 176.094 0.075 0.000 1.407 74 V CA -0.321 62.012 62.300 0.056 0.000 0.983 74 V CB 3.470 35.326 31.823 0.055 0.000 1.128 74 V HN 0.942 9.196 8.190 0.106 0.000 0.439 75 A N 7.124 129.977 122.820 0.054 0.000 2.415 75 A HA -0.365 nan 4.320 nan 0.000 0.292 75 A C -0.671 176.970 177.584 0.096 0.000 1.452 75 A CA 1.273 53.348 52.037 0.064 0.000 0.750 75 A CB -1.205 17.834 19.000 0.064 0.000 1.099 75 A HN 0.598 8.770 8.150 0.036 0.000 0.391 76 N N -7.550 111.206 118.700 0.094 0.000 2.828 76 N HA -0.486 nan 4.740 nan 0.000 0.248 76 N C -1.404 174.303 175.510 0.327 0.000 1.044 76 N CA 1.685 54.839 53.050 0.173 0.000 0.851 76 N CB -0.925 37.653 38.487 0.152 0.000 1.136 76 N HN 0.495 8.904 8.380 0.049 0.000 0.572 77 E N -2.617 117.750 120.200 0.279 0.000 2.317 77 E HA 0.776 nan 4.350 nan 0.000 0.270 77 E C -2.801 174.004 176.600 0.342 0.000 0.885 77 E CA -1.095 55.505 56.400 0.333 0.000 0.760 77 E CB 4.745 34.621 29.700 0.293 0.000 1.227 77 E HN -0.384 7.922 8.360 0.190 0.168 0.434 78 A N 1.049 124.112 122.820 0.405 0.000 2.515 78 A HA 1.076 nan 4.320 nan 0.000 0.298 78 A C -2.756 175.031 177.584 0.338 0.000 1.059 78 A CA -1.259 50.987 52.037 0.349 0.000 0.698 78 A CB 4.108 23.340 19.000 0.388 0.000 1.289 78 A HN 0.929 9.293 8.150 0.357 0.000 0.404 79 A N 0.345 123.341 122.820 0.294 0.000 2.486 79 A HA 1.171 nan 4.320 nan 0.000 0.300 79 A C -2.922 174.814 177.584 0.253 0.000 1.048 79 A CA -1.116 51.042 52.037 0.203 0.000 0.696 79 A CB 2.783 21.873 19.000 0.150 0.000 1.278 79 A HN 0.782 9.085 8.150 0.255 0.000 0.405 80 F N -2.520 117.440 119.950 0.016 0.000 2.654 80 F HA 0.536 nan 4.527 nan 0.000 0.308 80 F C -2.771 173.152 175.800 0.204 0.000 1.108 80 F CA -2.302 55.727 58.000 0.049 0.000 0.957 80 F CB 2.783 41.751 39.000 -0.055 0.000 1.309 80 F HN 0.257 8.257 8.300 -0.501 0.000 0.446 81 A N -0.536 122.473 122.820 0.315 0.000 2.305 81 A HA 0.919 nan 4.320 nan 0.000 0.322 81 A C -1.828 176.047 177.584 0.485 0.000 1.187 81 A CA -1.261 50.944 52.037 0.281 0.000 0.825 81 A CB 1.383 20.468 19.000 0.143 0.000 1.164 81 A HN 0.434 8.774 8.150 0.317 0.000 0.498 82 F N -1.547 118.462 119.950 0.098 0.000 3.052 82 F HA 0.773 nan 4.527 nan 0.000 0.323 82 F C -2.444 173.404 175.800 0.080 0.000 1.178 82 F CA -1.901 56.175 58.000 0.126 0.000 0.892 82 F CB 2.704 41.837 39.000 0.221 0.000 1.416 82 F HN -0.179 8.105 8.300 -0.027 0.000 0.488 83 I N -6.750 113.888 120.570 0.113 0.000 2.730 83 I HA 0.696 nan 4.170 nan 0.000 0.298 83 I C -2.123 174.058 176.117 0.108 0.000 1.089 83 I CA -1.720 59.566 61.300 -0.025 0.000 1.041 83 I CB 3.719 41.733 38.000 0.024 0.000 1.235 83 I HN 0.285 8.714 8.210 0.364 0.000 0.423 84 V N 4.071 124.008 119.914 0.039 0.000 2.305 84 V HA 0.430 nan 4.120 nan 0.000 0.275 84 V C -0.779 175.398 176.094 0.138 0.000 1.020 84 V CA -1.407 60.985 62.300 0.154 0.000 0.811 84 V CB 0.014 31.943 31.823 0.177 0.000 1.031 84 V HN 0.819 8.871 8.190 -0.059 0.103 0.439 85 S N 8.228 123.991 115.700 0.104 0.000 2.616 85 S HA 0.883 nan 4.470 nan 0.000 0.277 85 S C -1.569 173.108 174.600 0.128 0.000 1.234 85 S CA -0.267 57.924 58.200 -0.015 0.000 1.028 85 S CB 1.419 64.607 63.200 -0.019 0.000 0.988 85 S HN 0.452 8.731 8.310 0.117 0.101 0.522 86 F N -0.513 119.455 119.950 0.030 0.000 3.332 86 F HA 0.457 nan 4.527 nan 0.000 0.327 86 F C -3.041 172.789 175.800 0.050 0.000 1.128 86 F CA -0.843 57.178 58.000 0.035 0.000 0.854 86 F CB 1.562 40.579 39.000 0.029 0.000 1.500 86 F HN 0.246 8.257 8.300 -0.482 0.000 0.485 87 E N -0.887 119.570 120.200 0.429 0.000 2.429 87 E HA 0.472 nan 4.350 nan 0.000 0.276 87 E C -2.327 174.547 176.600 0.457 0.000 0.953 87 E CA -1.539 55.038 56.400 0.295 0.000 0.787 87 E CB 4.309 34.102 29.700 0.156 0.000 1.307 87 E HN 0.085 8.755 8.360 0.517 0.000 0.458 88 Y N 2.066 122.474 120.300 0.181 0.000 2.208 88 Y HA 0.027 nan 4.550 nan 0.000 0.315 88 Y C -1.919 174.032 175.900 0.086 0.000 1.226 88 Y CA 0.339 58.518 58.100 0.131 0.000 1.377 88 Y CB 0.921 39.474 38.460 0.155 0.000 1.290 88 Y HN -0.151 8.272 8.280 0.237 0.000 0.386 89 Q N 6.168 125.916 119.800 -0.085 0.000 2.418 89 Q HA -0.232 nan 4.340 nan 0.000 0.293 89 Q C -0.192 175.757 176.000 -0.086 0.000 1.398 89 Q CA 0.569 56.257 55.803 -0.191 0.000 0.720 89 Q CB -2.773 25.698 28.738 -0.446 0.000 1.100 89 Q HN 0.455 8.882 8.270 0.103 -0.095 0.381 90 G N -3.968 104.823 108.800 -0.015 0.000 2.216 90 G HA2 -0.446 nan 3.960 nan 0.000 0.269 90 G HA3 -0.446 nan 3.960 nan 0.000 0.269 90 G C -1.180 173.715 174.900 -0.008 0.000 0.981 90 G CA 1.073 46.170 45.100 -0.006 0.000 0.658 90 G HN 0.013 8.584 8.290 0.017 -0.270 0.539 91 R N -1.874 118.619 120.500 -0.012 0.000 2.407 91 R HA 0.238 nan 4.340 nan 0.000 0.303 91 R C -1.474 174.819 176.300 -0.011 0.000 0.981 91 R CA -2.064 54.026 56.100 -0.015 0.000 0.905 91 R CB 0.865 31.148 30.300 -0.028 0.000 1.099 91 R HN -0.836 7.319 8.270 -0.017 0.105 0.459 92 K N 2.937 123.310 120.400 -0.044 0.000 2.143 92 K HA 0.349 nan 4.320 nan 0.000 0.272 92 K C -0.678 175.811 176.600 -0.184 0.000 1.001 92 K CA -0.523 55.704 56.287 -0.100 0.000 0.915 92 K CB 1.109 33.564 32.500 -0.074 0.000 1.047 92 K HN 0.259 8.486 8.250 -0.038 0.000 0.458 93 T N 5.981 120.294 114.554 -0.402 0.000 2.912 93 T HA 0.327 nan 4.350 nan 0.000 0.299 93 T C -2.017 172.348 174.700 -0.558 0.000 1.052 93 T CA -0.365 61.437 62.100 -0.498 0.000 0.996 93 T CB 3.253 71.721 68.868 -0.667 0.000 1.070 93 T HN 0.140 8.080 8.240 -0.500 0.000 0.465 94 V N 5.105 124.856 119.914 -0.272 0.000 2.409 94 V HA 0.570 nan 4.120 nan 0.000 0.290 94 V C -1.465 174.577 176.094 -0.087 0.000 1.017 94 V CA -0.767 61.442 62.300 -0.151 0.000 0.841 94 V CB 1.426 33.232 31.823 -0.029 0.000 1.003 94 V HN 1.003 9.090 8.190 -0.173 0.000 0.426 95 V N 7.727 127.577 119.914 -0.106 0.000 2.439 95 V HA 0.564 nan 4.120 nan 0.000 0.282 95 V C -1.558 174.412 176.094 -0.205 0.000 1.039 95 V CA -1.513 60.698 62.300 -0.147 0.000 0.913 95 V CB 1.865 33.576 31.823 -0.186 0.000 0.983 95 V HN 0.206 8.338 8.190 -0.096 0.000 0.460 96 A N 7.742 130.453 122.820 -0.181 0.000 2.786 96 A HA 0.649 nan 4.320 nan 0.000 0.346 96 A C -3.019 174.410 177.584 -0.258 0.000 1.265 96 A CA -3.066 48.851 52.037 -0.201 0.000 0.858 96 A CB -0.440 18.561 19.000 0.002 0.000 1.118 96 A HN 0.499 8.566 8.150 -0.139 0.000 0.482 97 P HA 0.481 nan 4.420 nan 0.000 0.287 97 P C -1.994 175.122 177.300 -0.307 0.000 1.296 97 P CA -1.739 61.157 63.100 -0.341 0.000 0.811 97 P CB 1.442 32.877 31.700 -0.442 0.000 1.211 98 I N -1.934 118.601 120.570 -0.059 0.000 2.478 98 I HA 0.262 nan 4.170 nan 0.000 0.287 98 I C -1.894 174.205 176.117 -0.030 0.000 1.042 98 I CA -0.692 60.591 61.300 -0.029 0.000 1.067 98 I CB 3.327 41.320 38.000 -0.012 0.000 1.233 98 I HN -0.286 7.948 8.210 0.041 0.000 0.431 99 D N 8.449 128.687 120.400 -0.271 0.000 2.277 99 D HA 0.657 nan 4.640 nan 0.000 0.250 99 D C -2.058 174.063 176.300 -0.299 0.000 1.032 99 D CA -1.021 52.759 54.000 -0.367 0.000 0.947 99 D CB 2.366 42.635 40.800 -0.884 0.000 1.159 99 D HN 0.277 8.346 8.370 -0.501 0.000 0.460 100 H N 0.985 119.981 119.070 -0.123 0.000 2.840 100 H HA 0.551 nan 4.556 nan 0.000 0.340 100 H C -1.918 173.566 175.328 0.260 0.000 1.004 100 H CA -1.439 54.621 56.048 0.021 0.000 1.288 100 H CB 2.719 32.505 29.762 0.040 0.000 1.607 100 H HN -0.105 8.249 8.280 0.123 0.000 0.522 101 F N 5.503 125.262 119.950 -0.319 0.000 2.508 101 F HA 0.701 nan 4.527 nan 0.000 0.325 101 F C -1.869 173.565 175.800 -0.609 0.000 1.090 101 F CA -3.009 54.692 58.000 -0.498 0.000 0.945 101 F CB 2.898 41.584 39.000 -0.522 0.000 1.156 101 F HN 1.105 9.352 8.300 0.094 0.110 0.463 102 R N 1.005 121.216 120.500 -0.481 0.000 2.534 102 R HA 0.727 nan 4.340 nan 0.000 0.301 102 R C -2.019 174.039 176.300 -0.403 0.000 0.961 102 R CA -2.044 53.886 56.100 -0.284 0.000 0.871 102 R CB 3.200 33.385 30.300 -0.192 0.000 1.170 102 R HN 0.297 8.242 8.270 -0.541 0.000 0.446 103 F N 5.346 125.264 119.950 -0.054 0.000 2.470 103 F HA 0.555 nan 4.527 nan 0.000 0.329 103 F C -0.253 175.533 175.800 -0.023 0.000 1.072 103 F CA -1.414 56.557 58.000 -0.048 0.000 0.989 103 F CB 2.514 41.514 39.000 0.000 0.000 1.193 103 F HN 0.696 9.107 8.300 0.370 0.111 0.481 104 N N 1.002 119.799 118.700 0.161 0.000 2.566 104 N HA 0.277 nan 4.740 nan 0.000 0.299 104 N C 1.102 176.670 175.510 0.097 0.000 1.277 104 N CA -1.036 52.070 53.050 0.093 0.000 0.965 104 N CB 1.361 39.875 38.487 0.045 0.000 1.142 104 N HN 0.549 9.024 8.380 0.159 0.000 0.596 105 G N -3.090 105.742 108.800 0.053 0.000 2.443 105 G HA2 -0.265 nan 3.960 nan 0.000 0.219 105 G HA3 -0.265 nan 3.960 nan 0.000 0.219 105 G C 0.031 174.939 174.900 0.013 0.000 1.131 105 G CA 1.657 46.774 45.100 0.030 0.000 0.775 105 G HN 0.592 8.908 8.290 0.042 0.000 0.547 106 A N -0.298 122.536 122.820 0.024 0.000 2.206 106 A HA 0.048 nan 4.320 nan 0.000 0.211 106 A C 0.139 177.731 177.584 0.013 0.000 1.158 106 A CA -0.213 51.828 52.037 0.008 0.000 0.761 106 A CB -0.373 18.637 19.000 0.017 0.000 0.801 106 A HN -0.303 7.838 8.150 0.035 0.030 0.473 107 G N -3.346 105.503 108.800 0.082 0.000 2.157 107 G HA2 -0.352 nan 3.960 nan 0.000 0.248 107 G HA3 -0.352 nan 3.960 nan 0.000 0.248 107 G C -0.881 174.266 174.900 0.411 0.000 0.979 107 G CA -0.027 45.208 45.100 0.225 0.000 0.650 107 G HN -0.401 7.763 8.290 0.095 0.183 0.529 108 K N -0.397 120.131 120.400 0.214 0.000 2.098 108 K HA 0.462 nan 4.320 nan 0.000 0.261 108 K C -1.028 175.537 176.600 -0.058 0.000 0.987 108 K CA -0.837 55.502 56.287 0.086 0.000 0.916 108 K CB 1.391 33.903 32.500 0.020 0.000 1.039 108 K HN -0.618 7.657 8.250 0.145 0.062 0.455 109 V N 2.498 122.172 119.914 -0.401 0.000 2.405 109 V HA 0.200 nan 4.120 nan 0.000 0.264 109 V C 0.878 176.672 176.094 -0.499 0.000 1.048 109 V CA 1.325 63.125 62.300 -0.834 0.000 0.966 109 V CB -1.446 29.420 31.823 -1.595 0.000 1.015 109 V HN 0.343 8.290 8.190 -0.405 0.000 0.477 110 V N 2.674 122.387 119.914 -0.334 0.000 3.174 110 V HA 0.291 nan 4.120 nan 0.000 0.254 110 V C -0.293 175.736 176.094 -0.109 0.000 1.120 110 V CA 0.584 62.801 62.300 -0.139 0.000 1.114 110 V CB 0.435 32.210 31.823 -0.080 0.000 0.756 110 V HN 0.543 8.502 8.190 -0.385 0.000 0.467 111 S N -1.344 114.226 115.700 -0.217 0.000 2.536 111 S HA 0.591 nan 4.470 nan 0.000 0.271 111 S C -2.640 171.850 174.600 -0.184 0.000 1.134 111 S CA -0.173 57.949 58.200 -0.130 0.000 0.897 111 S CB 2.304 65.445 63.200 -0.099 0.000 1.094 111 S HN -0.675 7.408 8.310 -0.378 0.000 0.473 112 M N 4.261 123.851 119.600 -0.017 0.000 2.322 112 M HA 0.554 nan 4.480 nan 0.000 0.286 112 M C -2.674 173.708 176.300 0.136 0.000 1.111 112 M CA -0.178 55.187 55.300 0.107 0.000 0.941 112 M CB 4.392 37.115 32.600 0.206 0.000 1.671 112 M HN 0.243 8.547 8.290 0.023 0.000 0.470 113 R N 3.263 123.876 120.500 0.188 0.000 2.574 113 R HA 0.711 nan 4.340 nan 0.000 0.288 113 R C -2.260 174.159 176.300 0.199 0.000 1.004 113 R CA -1.380 54.812 56.100 0.152 0.000 0.895 113 R CB 3.808 34.196 30.300 0.147 0.000 1.191 113 R HN 0.330 8.746 8.270 0.243 0.000 0.444 114 A N 3.853 126.800 122.820 0.212 0.000 2.258 114 A HA 0.703 nan 4.320 nan 0.000 0.316 114 A C -2.433 175.318 177.584 0.279 0.000 1.279 114 A CA -1.679 50.553 52.037 0.325 0.000 0.876 114 A CB 1.623 20.927 19.000 0.508 0.000 1.170 114 A HN 0.895 9.141 8.150 0.161 0.000 0.520 115 L N 5.077 126.441 121.223 0.236 0.000 2.264 115 L HA 0.615 nan 4.340 nan 0.000 0.287 115 L C -2.330 174.673 176.870 0.222 0.000 1.039 115 L CA -1.006 53.907 54.840 0.121 0.000 0.829 115 L CB 0.660 42.752 42.059 0.055 0.000 1.211 115 L HN 0.125 8.482 8.230 0.212 0.000 0.427 116 F N 0.861 120.796 119.950 -0.025 0.000 2.678 116 F HA 0.589 nan 4.527 nan 0.000 0.308 116 F C -1.891 173.889 175.800 -0.033 0.000 1.118 116 F CA -1.975 55.998 58.000 -0.044 0.000 0.959 116 F CB 2.553 41.515 39.000 -0.063 0.000 1.305 116 F HN -0.490 7.616 8.300 -0.322 0.000 0.443 117 G N -1.583 107.211 108.800 -0.011 0.000 2.949 117 G HA2 0.329 nan 3.960 nan 0.000 0.285 117 G HA3 0.329 nan 3.960 nan 0.000 0.285 117 G C -0.433 174.466 174.900 -0.002 0.000 1.395 117 G CA -0.629 44.418 45.100 -0.088 0.000 0.901 117 G HN 0.188 8.893 8.290 0.092 -0.359 0.519 118 E N -0.474 119.711 120.200 -0.024 0.000 2.187 118 E HA -0.351 nan 4.350 nan 0.000 0.199 118 E C 1.903 178.477 176.600 -0.044 0.000 1.004 118 E CA 2.879 59.270 56.400 -0.016 0.000 0.813 118 E CB -0.722 28.968 29.700 -0.015 0.000 0.736 118 E HN 0.433 8.764 8.360 -0.048 0.000 0.468 119 K N -2.004 118.376 120.400 -0.033 0.000 2.288 119 K HA -0.166 nan 4.320 nan 0.000 0.201 119 K C 1.150 177.695 176.600 -0.091 0.000 1.048 119 K CA 1.381 57.652 56.287 -0.027 0.000 0.956 119 K CB -0.675 31.832 32.500 0.012 0.000 0.746 119 K HN 0.211 8.409 8.250 -0.022 0.038 0.461 120 N N -1.959 116.668 118.700 -0.121 0.000 2.270 120 N HA 0.045 nan 4.740 nan 0.000 0.198 120 N C -1.359 173.871 175.510 -0.467 0.000 1.117 120 N CA 0.340 53.275 53.050 -0.192 0.000 0.845 120 N CB 1.096 39.599 38.487 0.027 0.000 0.980 120 N HN 0.022 8.198 8.380 -0.047 0.176 0.486 121 I N 0.104 120.386 120.570 -0.480 0.000 2.330 121 I HA 0.071 nan 4.170 nan 0.000 0.289 121 I C -1.247 174.554 176.117 -0.526 0.000 1.001 121 I CA -0.337 60.751 61.300 -0.353 0.000 1.193 121 I CB 0.590 38.544 38.000 -0.077 0.000 1.345 121 I HN -0.954 6.869 8.210 -0.356 0.173 0.461 122 H N 6.327 125.381 119.070 -0.027 0.000 2.637 122 H HA 0.390 nan 4.556 nan 0.000 0.363 122 H C -0.647 174.641 175.328 -0.066 0.000 1.131 122 H CA -1.529 54.497 56.048 -0.037 0.000 1.183 122 H CB 2.996 32.735 29.762 -0.039 0.000 1.637 122 H HN 0.543 8.701 8.280 -0.204 0.000 0.531 123 A N 2.879 125.739 122.820 0.066 0.000 2.278 123 A HA 0.021 nan 4.320 nan 0.000 0.212 123 A C -0.081 177.499 177.584 -0.006 0.000 1.213 123 A CA -0.029 52.007 52.037 -0.001 0.000 0.840 123 A CB -0.534 18.465 19.000 -0.000 0.000 0.866 123 A HN 0.467 8.671 8.150 0.090 0.000 0.489 124 G N -0.552 108.262 108.800 0.023 0.000 2.178 124 G HA2 -0.287 nan 3.960 nan 0.000 0.276 124 G HA3 -0.287 nan 3.960 nan 0.000 0.276 124 G C -0.915 173.965 174.900 -0.032 0.000 1.038 124 G CA 0.360 45.453 45.100 -0.012 0.000 1.177 124 G HN -0.060 8.170 8.290 0.087 0.112 0.396 125 A N 0.000 122.802 122.820 -0.031 0.000 2.254 125 A HA 0.000 nan 4.320 nan 0.000 0.244 125 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 125 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 125 A HN 0.000 8.135 8.150 -0.025 0.000 0.486