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 1kyy_1_D DATA FIRST_RESID 12 DATA SEQUENCE DLKGPELRIL IVHARWNLQA IEPLVKGAVE TMIEKHDVKL ENIDIESVPG DATA SEQUENCE SWELPQGIRA SIARNTYDAV IGIGVLIKGS TMHFEYISEA VVHGLMRVGL DATA SEQUENCE DSGVPVILGL LTVLNEEQAL YRAGLNGGHN HGNDWGSAAV EMGLKAL 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.339 176.300 0.066 0.000 2.045 12 D CA 0.000 54.019 54.000 0.031 0.000 0.868 12 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 13 L N 1.443 122.746 121.223 0.133 0.000 2.455 13 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 13 L C 0.639 177.639 176.870 0.217 0.000 1.174 13 L CA 0.194 55.122 54.840 0.147 0.000 0.869 13 L CB 0.441 42.574 42.059 0.123 0.000 1.130 13 L HN -0.077 nan 8.230 nan 0.000 0.474 14 K N 2.570 123.045 120.400 0.124 0.000 2.345 14 K HA 0.515 4.835 4.320 -0.000 0.000 0.255 14 K C 0.022 176.673 176.600 0.086 0.000 0.934 14 K CA -0.463 55.891 56.287 0.112 0.000 0.801 14 K CB 2.171 34.706 32.500 0.058 0.000 1.137 14 K HN 0.724 nan 8.250 nan 0.000 0.424 15 G N 3.493 112.348 108.800 0.091 0.000 4.876 15 G HA2 0.184 4.144 3.960 -0.000 0.000 0.304 15 G HA3 0.184 4.144 3.960 -0.000 0.000 0.304 15 G C -1.509 173.423 174.900 0.053 0.000 1.396 15 G CA -0.935 44.200 45.100 0.059 0.000 0.978 15 G HN 0.244 nan 8.290 nan 0.000 0.565 16 P HA -0.111 nan 4.420 nan 0.000 0.222 16 P C 1.064 178.383 177.300 0.031 0.000 1.147 16 P CA 1.063 64.185 63.100 0.037 0.000 0.790 16 P CB 0.528 32.246 31.700 0.029 0.000 0.780 17 E N -0.453 119.764 120.200 0.028 0.000 2.481 17 E HA 0.089 4.438 4.350 -0.000 0.000 0.198 17 E C 0.649 177.264 176.600 0.025 0.000 1.027 17 E CA -0.268 56.145 56.400 0.022 0.000 0.900 17 E CB -0.558 29.151 29.700 0.015 0.000 0.993 17 E HN 0.291 nan 8.360 nan 0.000 0.482 18 L N 1.935 123.178 121.223 0.033 0.000 2.416 18 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 18 L C 0.530 177.434 176.870 0.057 0.000 1.161 18 L CA -0.024 54.841 54.840 0.041 0.000 0.845 18 L CB 0.442 42.525 42.059 0.040 0.000 1.119 18 L HN -0.189 nan 8.230 nan 0.000 0.464 19 R N 4.173 124.716 120.500 0.071 0.000 2.246 19 R HA 0.521 4.861 4.340 -0.000 0.000 0.332 19 R C -0.875 175.555 176.300 0.217 0.000 0.974 19 R CA -0.556 55.616 56.100 0.120 0.000 0.837 19 R CB 1.159 31.492 30.300 0.055 0.000 1.145 19 R HN 0.395 nan 8.270 nan 0.000 0.467 20 I N 4.374 125.059 120.570 0.192 0.000 2.412 20 I HA 0.316 4.486 4.170 -0.000 0.000 0.296 20 I C -0.398 175.746 176.117 0.045 0.000 0.987 20 I CA -1.070 60.305 61.300 0.126 0.000 1.180 20 I CB 1.508 39.545 38.000 0.062 0.000 1.340 20 I HN 0.421 nan 8.210 nan 0.000 0.455 21 L N 7.503 128.612 121.223 -0.190 0.000 2.322 21 L HA 0.627 4.967 4.340 -0.000 0.000 0.281 21 L C -0.900 175.836 176.870 -0.224 0.000 1.014 21 L CA -0.055 54.513 54.840 -0.452 0.000 0.815 21 L CB 1.293 42.646 42.059 -1.177 0.000 1.247 21 L HN 0.399 nan 8.230 nan 0.000 0.421 22 I N 5.774 126.262 120.570 -0.137 0.000 2.418 22 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 22 I C -1.032 175.060 176.117 -0.041 0.000 1.008 22 I CA -0.800 60.473 61.300 -0.044 0.000 1.104 22 I CB 1.926 39.952 38.000 0.043 0.000 1.264 22 I HN 0.279 nan 8.210 nan 0.000 0.438 23 V N 5.898 125.781 119.914 -0.052 0.000 2.448 23 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 23 V C -0.676 175.416 176.094 -0.004 0.000 1.025 23 V CA -0.618 61.636 62.300 -0.078 0.000 0.859 23 V CB 1.442 33.199 31.823 -0.111 0.000 0.988 23 V HN 0.838 nan 8.190 nan 0.000 0.431 24 H N 2.626 121.697 119.070 0.001 0.000 2.690 24 H HA 0.911 5.467 4.556 -0.000 0.000 0.368 24 H C -0.262 175.096 175.328 0.049 0.000 1.150 24 H CA -0.294 55.770 56.048 0.027 0.000 1.174 24 H CB 1.609 31.401 29.762 0.050 0.000 1.684 24 H HN 0.761 nan 8.280 nan 0.000 0.538 25 A N 1.894 124.843 122.820 0.216 0.000 2.246 25 A HA 0.451 4.771 4.320 -0.000 0.000 0.291 25 A C 0.673 178.466 177.584 0.349 0.000 1.103 25 A CA -0.857 51.301 52.037 0.202 0.000 0.844 25 A CB 0.521 19.636 19.000 0.191 0.000 1.136 25 A HN 0.890 nan 8.150 nan 0.000 0.500 26 R N -1.255 119.431 120.500 0.311 0.000 2.472 26 R HA 0.063 4.403 4.340 -0.000 0.000 0.279 26 R C -1.113 175.333 176.300 0.244 0.000 0.953 26 R CA -0.217 56.046 56.100 0.272 0.000 1.088 26 R CB 0.325 30.734 30.300 0.180 0.000 1.197 26 R HN 0.714 nan 8.270 nan 0.000 0.536 27 W N 1.941 123.303 121.300 0.104 0.000 2.272 27 W HA 0.130 4.790 4.660 -0.000 0.000 0.318 27 W C 0.415 176.983 176.519 0.082 0.000 1.255 27 W CA 0.411 57.810 57.345 0.088 0.000 1.200 27 W CB 0.289 29.807 29.460 0.097 0.000 1.170 27 W HN 0.194 nan 8.180 nan 0.000 0.549 28 N N 2.234 121.076 118.700 0.236 0.000 2.727 28 N HA -0.257 4.483 4.740 -0.000 0.000 0.251 28 N C 0.560 176.138 175.510 0.114 0.000 1.040 28 N CA 0.239 53.387 53.050 0.163 0.000 0.712 28 N CB -1.390 37.219 38.487 0.203 0.000 0.912 28 N HN 0.468 nan 8.380 nan 0.000 0.545 29 L N -0.185 121.083 121.223 0.074 0.000 2.127 29 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 29 L C 2.521 179.406 176.870 0.025 0.000 1.089 29 L CA 1.310 56.178 54.840 0.046 0.000 0.757 29 L CB -0.243 41.831 42.059 0.026 0.000 0.899 29 L HN 0.486 nan 8.230 nan 0.000 0.434 30 Q N -0.507 119.309 119.800 0.027 0.000 2.197 30 Q HA -0.233 4.107 4.340 -0.000 0.000 0.207 30 Q C 2.143 178.156 176.000 0.021 0.000 0.984 30 Q CA 1.986 57.800 55.803 0.019 0.000 0.869 30 Q CB -0.128 28.624 28.738 0.023 0.000 0.906 30 Q HN 0.597 nan 8.270 nan 0.000 0.426 31 A N -0.676 122.168 122.820 0.039 0.000 2.063 31 A HA 0.044 4.364 4.320 -0.000 0.000 0.211 31 A C 1.908 179.516 177.584 0.040 0.000 1.177 31 A CA -0.029 52.033 52.037 0.041 0.000 0.759 31 A CB 0.109 19.148 19.000 0.065 0.000 0.857 31 A HN 0.176 nan 8.150 nan 0.000 0.468 32 I N 0.540 121.135 120.570 0.042 0.000 2.133 32 I HA -0.206 3.964 4.170 -0.000 0.000 0.238 32 I C 2.280 178.366 176.117 -0.051 0.000 1.074 32 I CA 1.538 62.848 61.300 0.017 0.000 1.342 32 I CB -1.598 36.407 38.000 0.008 0.000 1.053 32 I HN 0.440 nan 8.210 nan 0.000 0.404 33 E N 0.683 120.838 120.200 -0.075 0.000 2.068 33 E HA -0.252 4.098 4.350 -0.000 0.000 0.207 33 E C -0.334 176.231 176.600 -0.058 0.000 1.032 33 E CA 2.092 58.441 56.400 -0.086 0.000 0.839 33 E CB -1.226 28.441 29.700 -0.055 0.000 0.758 33 E HN 0.405 nan 8.360 nan 0.000 0.457 34 P HA -0.167 nan 4.420 nan 0.000 0.216 34 P C 1.314 178.576 177.300 -0.063 0.000 1.150 34 P CA 1.154 64.224 63.100 -0.050 0.000 0.837 34 P CB -0.005 31.666 31.700 -0.048 0.000 0.786 35 L N -1.369 119.828 121.223 -0.043 0.000 2.017 35 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 35 L C 2.360 179.237 176.870 0.011 0.000 1.073 35 L CA 1.374 56.194 54.840 -0.032 0.000 0.745 35 L CB -1.132 40.991 42.059 0.107 0.000 0.894 35 L HN -0.124 nan 8.230 nan 0.000 0.432 36 V N -0.183 119.738 119.914 0.012 0.000 2.295 36 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 36 V C 2.504 178.601 176.094 0.005 0.000 1.049 36 V CA 1.734 64.046 62.300 0.019 0.000 1.024 36 V CB -0.568 31.222 31.823 -0.056 0.000 0.648 36 V HN 0.396 nan 8.190 nan 0.000 0.447 37 K N 0.301 120.687 120.400 -0.022 0.000 2.020 37 K HA -0.188 4.131 4.320 -0.000 0.000 0.212 37 K C 2.272 178.858 176.600 -0.024 0.000 1.050 37 K CA 1.771 58.046 56.287 -0.020 0.000 0.929 37 K CB -0.884 31.598 32.500 -0.030 0.000 0.714 37 K HN 0.557 nan 8.250 nan 0.000 0.443 38 G N 0.813 109.581 108.800 -0.054 0.000 2.475 38 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 38 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 38 G C 1.551 176.420 174.900 -0.051 0.000 1.125 38 G CA 1.160 46.213 45.100 -0.079 0.000 0.755 38 G HN 0.398 nan 8.290 nan 0.000 0.565 39 A N -0.019 122.791 122.820 -0.017 0.000 1.854 39 A HA 0.173 4.493 4.320 -0.000 0.000 0.214 39 A C 2.610 180.224 177.584 0.051 0.000 1.192 39 A CA 1.645 53.706 52.037 0.040 0.000 0.611 39 A CB -0.653 18.418 19.000 0.118 0.000 0.832 39 A HN 0.221 nan 8.150 nan 0.000 0.442 40 V N 0.279 120.219 119.914 0.043 0.000 2.233 40 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 40 V C 2.458 178.577 176.094 0.041 0.000 1.050 40 V CA 2.424 64.750 62.300 0.045 0.000 1.010 40 V CB -0.976 30.869 31.823 0.036 0.000 0.637 40 V HN 0.640 nan 8.190 nan 0.000 0.444 41 E N -0.245 119.969 120.200 0.023 0.000 2.070 41 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 41 E C 2.270 178.887 176.600 0.029 0.000 1.004 41 E CA 2.011 58.421 56.400 0.017 0.000 0.805 41 E CB -0.323 29.376 29.700 -0.001 0.000 0.744 41 E HN 0.594 nan 8.360 nan 0.000 0.451 42 T N 0.845 115.423 114.554 0.040 0.000 2.746 42 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 42 T C 1.871 176.672 174.700 0.170 0.000 1.039 42 T CA 1.103 63.249 62.100 0.077 0.000 1.142 42 T CB -0.088 68.829 68.868 0.082 0.000 0.866 42 T HN 0.144 nan 8.240 nan 0.000 0.444 43 M N 0.111 119.807 119.600 0.161 0.000 2.086 43 M HA -0.000 4.480 4.480 -0.000 0.000 0.261 43 M C 2.172 178.565 176.300 0.155 0.000 1.067 43 M CA 1.565 56.984 55.300 0.199 0.000 1.116 43 M CB -0.529 32.135 32.600 0.106 0.000 1.348 43 M HN 0.228 nan 8.290 nan 0.000 0.407 44 I N 0.299 120.922 120.570 0.088 0.000 2.060 44 I HA -0.282 3.888 4.170 -0.000 0.000 0.233 44 I C 2.228 178.363 176.117 0.030 0.000 1.054 44 I CA 1.601 62.934 61.300 0.055 0.000 1.318 44 I CB -0.502 37.521 38.000 0.038 0.000 1.054 44 I HN 0.296 nan 8.210 nan 0.000 0.395 45 E N 0.335 120.543 120.200 0.013 0.000 2.209 45 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 45 E C 1.912 178.477 176.600 -0.058 0.000 0.993 45 E CA 1.127 57.518 56.400 -0.016 0.000 0.819 45 E CB -0.034 29.656 29.700 -0.016 0.000 0.745 45 E HN 0.388 nan 8.360 nan 0.000 0.477 46 K N -0.595 119.746 120.400 -0.098 0.000 2.391 46 K HA 0.038 4.358 4.320 -0.000 0.000 0.197 46 K C 0.953 177.239 176.600 -0.523 0.000 1.087 46 K CA 0.153 56.269 56.287 -0.286 0.000 1.012 46 K CB 0.678 32.979 32.500 -0.332 0.000 0.925 46 K HN 0.112 nan 8.250 nan 0.000 0.547 47 H N 0.167 119.244 119.070 0.011 0.000 2.923 47 H HA 0.124 4.680 4.556 -0.000 0.000 0.268 47 H C -0.663 174.674 175.328 0.015 0.000 1.148 47 H CA 0.028 56.084 56.048 0.014 0.000 1.146 47 H CB 0.936 30.710 29.762 0.019 0.000 1.607 47 H HN 0.197 nan 8.280 nan 0.000 0.566 48 D N 0.765 121.204 120.400 0.065 0.000 2.837 48 D HA -0.138 4.502 4.640 -0.000 0.000 0.230 48 D C 0.107 176.446 176.300 0.064 0.000 1.152 48 D CA 0.374 54.403 54.000 0.049 0.000 0.736 48 D CB -1.721 39.099 40.800 0.035 0.000 1.084 48 D HN 0.114 nan 8.370 nan 0.000 0.429 49 V N 0.182 120.146 119.914 0.084 0.000 2.732 49 V HA 0.092 4.212 4.120 -0.000 0.000 0.297 49 V C 1.097 177.224 176.094 0.055 0.000 1.060 49 V CA -0.099 62.244 62.300 0.072 0.000 1.038 49 V CB 1.442 33.313 31.823 0.081 0.000 1.003 49 V HN -0.034 nan 8.190 nan 0.000 0.481 50 K N 3.748 124.177 120.400 0.048 0.000 2.227 50 K HA 0.318 4.638 4.320 -0.000 0.000 0.280 50 K C 0.965 177.591 176.600 0.043 0.000 1.041 50 K CA -0.407 55.904 56.287 0.040 0.000 0.905 50 K CB 1.333 33.853 32.500 0.033 0.000 1.068 50 K HN 0.558 nan 8.250 nan 0.000 0.470 51 L N 3.271 124.517 121.223 0.039 0.000 2.064 51 L HA -0.300 4.039 4.340 -0.000 0.000 0.216 51 L C 2.229 179.125 176.870 0.043 0.000 1.077 51 L CA 1.861 56.725 54.840 0.040 0.000 0.766 51 L CB -0.120 41.959 42.059 0.032 0.000 0.890 51 L HN 0.757 nan 8.230 nan 0.000 0.435 52 E N -1.451 118.772 120.200 0.039 0.000 2.409 52 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 52 E C 1.087 177.716 176.600 0.049 0.000 1.024 52 E CA 1.250 57.674 56.400 0.039 0.000 0.861 52 E CB -0.502 29.216 29.700 0.030 0.000 0.788 52 E HN 0.678 nan 8.360 nan 0.000 0.521 53 N N 0.347 119.080 118.700 0.054 0.000 2.280 53 N HA 0.194 4.934 4.740 -0.000 0.000 0.192 53 N C -0.379 175.190 175.510 0.097 0.000 1.109 53 N CA -0.184 52.906 53.050 0.067 0.000 0.855 53 N CB 0.474 38.994 38.487 0.056 0.000 0.974 53 N HN 0.102 nan 8.380 nan 0.000 0.482 54 I N 1.360 121.982 120.570 0.087 0.000 2.371 54 I HA 0.171 4.341 4.170 -0.000 0.000 0.282 54 I C -0.884 175.285 176.117 0.087 0.000 1.031 54 I CA -0.687 60.665 61.300 0.087 0.000 1.180 54 I CB 0.963 39.002 38.000 0.066 0.000 1.336 54 I HN -0.136 nan 8.210 nan 0.000 0.467 55 D N 7.448 127.912 120.400 0.107 0.000 2.256 55 D HA 0.501 5.141 4.640 -0.000 0.000 0.250 55 D C -0.169 176.147 176.300 0.026 0.000 1.093 55 D CA 0.149 54.202 54.000 0.088 0.000 0.882 55 D CB 1.931 42.826 40.800 0.158 0.000 1.185 55 D HN 0.290 nan 8.370 nan 0.000 0.437 56 I N 2.022 122.617 120.570 0.041 0.000 2.447 56 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 56 I C 0.124 176.256 176.117 0.026 0.000 1.023 56 I CA -0.562 60.768 61.300 0.050 0.000 1.083 56 I CB 1.447 39.506 38.000 0.099 0.000 1.245 56 I HN 0.111 nan 8.210 nan 0.000 0.434 57 E N 4.088 124.268 120.200 -0.033 0.000 2.359 57 E HA 0.671 5.021 4.350 -0.000 0.000 0.266 57 E C -1.065 175.375 176.600 -0.267 0.000 0.920 57 E CA -0.864 55.480 56.400 -0.093 0.000 0.788 57 E CB 2.603 32.255 29.700 -0.079 0.000 1.279 57 E HN 0.609 nan 8.360 nan 0.000 0.438 58 S N -0.429 115.094 115.700 -0.295 0.000 2.632 58 S HA 0.808 5.278 4.470 -0.000 0.000 0.289 58 S C -0.543 173.935 174.600 -0.203 0.000 1.115 58 S CA -0.736 57.171 58.200 -0.489 0.000 0.889 58 S CB 1.522 64.371 63.200 -0.584 0.000 1.116 58 S HN 0.470 nan 8.310 nan 0.000 0.486 59 V N -2.546 117.285 119.914 -0.138 0.000 3.130 59 V HA 0.665 4.785 4.120 -0.000 0.000 0.310 59 V C -2.614 173.517 176.094 0.062 0.000 1.158 59 V CA -2.351 59.937 62.300 -0.020 0.000 1.029 59 V CB 0.810 32.626 31.823 -0.012 0.000 1.057 59 V HN 0.623 nan 8.190 nan 0.000 0.436 60 P HA 0.137 nan 4.420 nan 0.000 0.211 60 P C 0.620 178.129 177.300 0.348 0.000 1.179 60 P CA 2.051 65.279 63.100 0.215 0.000 0.910 60 P CB -0.013 31.815 31.700 0.213 0.000 0.785 61 G N -2.654 106.304 108.800 0.263 0.000 2.818 61 G HA2 0.339 4.298 3.960 -0.000 0.000 0.286 61 G HA3 0.339 4.298 3.960 -0.000 0.000 0.286 61 G C 0.617 175.569 174.900 0.086 0.000 1.364 61 G CA -0.176 45.029 45.100 0.174 0.000 0.938 61 G HN -0.143 nan 8.290 nan 0.000 0.490 62 S N -0.588 115.119 115.700 0.012 0.000 2.419 62 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 62 S C 1.573 176.184 174.600 0.018 0.000 1.019 62 S CA 1.240 59.442 58.200 0.003 0.000 0.982 62 S CB -0.277 62.905 63.200 -0.030 0.000 0.789 62 S HN 0.611 nan 8.310 nan 0.000 0.490 63 W N 2.414 123.645 121.300 -0.115 0.000 2.342 63 W HA -0.170 4.490 4.660 -0.000 0.000 0.297 63 W C 1.169 177.655 176.519 -0.055 0.000 1.213 63 W CA 1.504 58.794 57.345 -0.093 0.000 1.251 63 W CB -0.187 29.218 29.460 -0.092 0.000 1.136 63 W HN 0.300 nan 8.180 nan 0.000 0.526 64 E N 0.686 120.899 120.200 0.022 0.000 2.347 64 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 64 E C 2.189 178.720 176.600 -0.115 0.000 1.008 64 E CA 0.708 57.079 56.400 -0.048 0.000 0.852 64 E CB -0.718 29.021 29.700 0.065 0.000 0.783 64 E HN 0.289 nan 8.360 nan 0.000 0.505 65 L N 0.736 121.890 121.223 -0.114 0.000 1.978 65 L HA -0.209 4.131 4.340 -0.000 0.000 0.218 65 L C -0.604 176.175 176.870 -0.151 0.000 1.075 65 L CA 1.773 56.543 54.840 -0.117 0.000 0.767 65 L CB -1.447 40.547 42.059 -0.108 0.000 0.890 65 L HN 0.185 nan 8.230 nan 0.000 0.434 66 P HA -0.189 nan 4.420 nan 0.000 0.216 66 P C 1.426 178.627 177.300 -0.166 0.000 1.150 66 P CA 1.345 64.328 63.100 -0.196 0.000 0.837 66 P CB -0.006 31.538 31.700 -0.259 0.000 0.786 67 Q N -1.150 118.539 119.800 -0.185 0.000 2.083 67 Q HA -0.033 4.307 4.340 -0.000 0.000 0.198 67 Q C 2.449 178.400 176.000 -0.082 0.000 0.969 67 Q CA 1.535 57.262 55.803 -0.126 0.000 0.838 67 Q CB -1.040 27.625 28.738 -0.121 0.000 0.900 67 Q HN 0.258 nan 8.270 nan 0.000 0.436 68 G N 1.205 109.955 108.800 -0.082 0.000 2.422 68 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 68 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 68 G C 1.442 176.300 174.900 -0.069 0.000 1.146 68 G CA 0.484 45.546 45.100 -0.064 0.000 0.769 68 G HN 0.193 nan 8.290 nan 0.000 0.547 69 I N -0.159 120.358 120.570 -0.088 0.000 2.252 69 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 69 I C 2.834 178.916 176.117 -0.059 0.000 1.102 69 I CA 0.810 62.056 61.300 -0.090 0.000 1.385 69 I CB -0.226 37.712 38.000 -0.105 0.000 1.064 69 I HN 0.104 nan 8.210 nan 0.000 0.414 70 R N 1.290 121.756 120.500 -0.058 0.000 2.081 70 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 70 R C 2.343 178.634 176.300 -0.015 0.000 1.131 70 R CA 1.700 57.777 56.100 -0.038 0.000 0.960 70 R CB -0.205 30.066 30.300 -0.050 0.000 0.856 70 R HN 0.352 nan 8.270 nan 0.000 0.436 71 A N -0.070 122.740 122.820 -0.017 0.000 1.898 71 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 71 A C 2.218 179.816 177.584 0.023 0.000 1.181 71 A CA 1.746 53.783 52.037 0.000 0.000 0.620 71 A CB -0.427 18.570 19.000 -0.005 0.000 0.819 71 A HN 0.388 nan 8.150 nan 0.000 0.442 72 S N -0.089 115.626 115.700 0.025 0.000 2.383 72 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 72 S C 1.765 176.471 174.600 0.176 0.000 1.026 72 S CA 1.351 59.599 58.200 0.080 0.000 0.981 72 S CB -0.535 62.675 63.200 0.018 0.000 0.818 72 S HN 0.753 nan 8.310 nan 0.000 0.472 73 I N -0.847 119.800 120.570 0.128 0.000 3.444 73 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 73 I C 1.797 177.972 176.117 0.097 0.000 1.302 73 I CA 0.571 61.981 61.300 0.185 0.000 1.368 73 I CB -0.260 37.815 38.000 0.124 0.000 1.048 73 I HN 0.149 nan 8.210 nan 0.000 0.487 74 A N 1.476 124.333 122.820 0.062 0.000 2.081 74 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 74 A C 2.437 180.036 177.584 0.025 0.000 1.158 74 A CA 0.261 52.316 52.037 0.031 0.000 0.724 74 A CB -0.174 18.836 19.000 0.018 0.000 0.826 74 A HN 0.394 nan 8.150 nan 0.000 0.463 75 R N -0.419 120.106 120.500 0.041 0.000 2.064 75 R HA 0.115 4.454 4.340 -0.000 0.000 0.221 75 R C 0.020 176.316 176.300 -0.007 0.000 1.136 75 R CA 0.660 56.774 56.100 0.024 0.000 0.980 75 R CB -0.118 30.206 30.300 0.041 0.000 0.876 75 R HN 0.419 nan 8.270 nan 0.000 0.437 76 N N -0.123 118.570 118.700 -0.012 0.000 2.741 76 N HA 0.231 4.971 4.740 -0.000 0.000 0.310 76 N C -0.808 174.532 175.510 -0.282 0.000 1.295 76 N CA -0.196 52.740 53.050 -0.190 0.000 0.893 76 N CB 1.427 39.706 38.487 -0.347 0.000 1.247 76 N HN -0.176 nan 8.380 nan 0.000 0.596 77 T N 0.977 115.246 114.554 -0.475 0.000 2.786 77 T HA 0.531 4.881 4.350 -0.000 0.000 0.283 77 T C -1.122 173.259 174.700 -0.530 0.000 0.992 77 T CA -0.254 61.644 62.100 -0.337 0.000 0.954 77 T CB 0.139 68.898 68.868 -0.181 0.000 0.934 77 T HN 0.214 nan 8.240 nan 0.000 0.440 78 Y N 0.613 120.909 120.300 -0.007 0.000 2.536 78 Y HA 0.387 4.937 4.550 -0.000 0.000 0.347 78 Y C 1.163 177.058 175.900 -0.008 0.000 1.000 78 Y CA -1.185 56.912 58.100 -0.006 0.000 1.051 78 Y CB 1.479 39.935 38.460 -0.007 0.000 1.259 78 Y HN 0.562 nan 8.280 nan 0.000 0.468 79 D N 0.825 121.320 120.400 0.159 0.000 2.327 79 D HA 0.311 4.951 4.640 -0.000 0.000 0.205 79 D C -0.016 176.325 176.300 0.067 0.000 0.989 79 D CA 0.763 54.811 54.000 0.081 0.000 0.873 79 D CB 0.684 41.517 40.800 0.055 0.000 0.955 79 D HN 0.485 nan 8.370 nan 0.000 0.515 80 A N 0.195 123.064 122.820 0.082 0.000 2.605 80 A HA 0.522 4.842 4.320 -0.000 0.000 0.294 80 A C -1.394 176.187 177.584 -0.004 0.000 1.062 80 A CA -0.569 51.486 52.037 0.029 0.000 0.682 80 A CB 1.514 20.520 19.000 0.011 0.000 1.278 80 A HN -0.102 nan 8.150 nan 0.000 0.410 81 V N 1.413 121.299 119.914 -0.046 0.000 2.735 81 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 81 V C -0.637 175.406 176.094 -0.085 0.000 1.061 81 V CA -0.364 61.874 62.300 -0.102 0.000 0.913 81 V CB 1.864 33.611 31.823 -0.127 0.000 1.005 81 V HN 0.719 nan 8.190 nan 0.000 0.428 82 I N 2.753 123.273 120.570 -0.083 0.000 2.418 82 I HA 0.587 4.757 4.170 -0.000 0.000 0.287 82 I C 0.587 176.648 176.117 -0.092 0.000 1.008 82 I CA -0.367 60.889 61.300 -0.072 0.000 1.104 82 I CB 1.887 39.893 38.000 0.011 0.000 1.264 82 I HN 0.756 nan 8.210 nan 0.000 0.438 83 G N 7.511 116.222 108.800 -0.148 0.000 2.319 83 G HA2 0.721 4.681 3.960 -0.000 0.000 0.308 83 G HA3 0.721 4.681 3.960 -0.000 0.000 0.308 83 G C -0.664 174.140 174.900 -0.161 0.000 1.117 83 G CA -0.329 44.690 45.100 -0.136 0.000 0.903 83 G HN 0.498 nan 8.290 nan 0.000 0.436 84 I N 1.950 122.490 120.570 -0.050 0.000 2.436 84 I HA 0.685 4.855 4.170 -0.000 0.000 0.289 84 I C 0.398 176.550 176.117 0.059 0.000 1.010 84 I CA -0.620 60.677 61.300 -0.005 0.000 1.098 84 I CB 2.409 40.494 38.000 0.142 0.000 1.266 84 I HN 0.639 nan 8.210 nan 0.000 0.434 85 G N 4.484 113.306 108.800 0.036 0.000 2.673 85 G HA2 0.617 4.577 3.960 -0.000 0.000 0.292 85 G HA3 0.617 4.577 3.960 -0.000 0.000 0.292 85 G C -1.924 173.031 174.900 0.091 0.000 1.450 85 G CA -0.410 44.737 45.100 0.078 0.000 0.837 85 G HN 0.269 nan 8.290 nan 0.000 0.505 86 V N 1.369 121.360 119.914 0.128 0.000 2.409 86 V HA 0.490 4.610 4.120 -0.000 0.000 0.290 86 V C -0.340 175.843 176.094 0.148 0.000 1.017 86 V CA -0.497 61.887 62.300 0.140 0.000 0.841 86 V CB 1.244 33.160 31.823 0.154 0.000 1.003 86 V HN 0.603 nan 8.190 nan 0.000 0.426 87 L N 6.237 127.555 121.223 0.158 0.000 2.296 87 L HA 0.630 4.970 4.340 -0.000 0.000 0.286 87 L C -0.615 176.438 176.870 0.306 0.000 1.023 87 L CA -0.270 54.705 54.840 0.224 0.000 0.812 87 L CB 1.726 43.904 42.059 0.198 0.000 1.223 87 L HN 0.488 nan 8.230 nan 0.000 0.421 88 I N 3.351 124.034 120.570 0.189 0.000 2.389 88 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 88 I C 0.007 175.968 176.117 -0.259 0.000 0.999 88 I CA -1.035 60.243 61.300 -0.037 0.000 1.129 88 I CB 1.768 39.782 38.000 0.023 0.000 1.288 88 I HN 0.443 nan 8.210 nan 0.000 0.444 89 K N 4.625 124.484 120.400 -0.900 0.000 2.530 89 K HA 0.155 4.475 4.320 -0.000 0.000 0.280 89 K C 0.212 176.648 176.600 -0.273 0.000 1.004 89 K CA 0.519 56.253 56.287 -0.922 0.000 1.071 89 K CB 0.387 32.308 32.500 -0.966 0.000 0.876 89 K HN 0.740 nan 8.250 nan 0.000 0.487 90 G N 1.447 110.198 108.800 -0.083 0.000 3.099 90 G HA2 0.156 4.116 3.960 -0.000 0.000 0.151 90 G HA3 0.156 4.116 3.960 -0.000 0.000 0.151 90 G C 0.014 174.914 174.900 0.001 0.000 1.265 90 G CA -0.291 44.809 45.100 -0.001 0.000 0.981 90 G HN 0.566 nan 8.290 nan 0.000 0.601 91 S N -0.664 115.051 115.700 0.026 0.000 2.503 91 S HA 0.139 4.609 4.470 -0.000 0.000 0.217 91 S C 1.371 175.994 174.600 0.038 0.000 0.999 91 S CA 0.882 59.095 58.200 0.021 0.000 0.914 91 S CB -0.030 63.181 63.200 0.018 0.000 0.782 91 S HN 0.918 nan 8.310 nan 0.000 0.520 92 T N -0.850 113.743 114.554 0.065 0.000 2.864 92 T HA 0.423 4.772 4.350 -0.000 0.000 0.276 92 T C 0.756 175.531 174.700 0.124 0.000 1.006 92 T CA -0.671 61.482 62.100 0.088 0.000 0.970 92 T CB 0.420 69.340 68.868 0.087 0.000 1.420 92 T HN -0.137 nan 8.240 nan 0.000 0.601 93 M N 0.001 119.694 119.600 0.155 0.000 2.428 93 M HA 0.175 4.655 4.480 -0.000 0.000 0.239 93 M C 1.570 177.961 176.300 0.152 0.000 1.121 93 M CA 0.331 55.699 55.300 0.114 0.000 1.019 93 M CB -1.771 30.926 32.600 0.161 0.000 1.485 93 M HN 0.861 nan 8.290 nan 0.000 0.484 94 H N 0.903 120.046 119.070 0.121 0.000 2.321 94 H HA -0.254 4.302 4.556 -0.000 0.000 0.295 94 H C 1.750 177.118 175.328 0.067 0.000 1.102 94 H CA 2.654 58.763 56.048 0.101 0.000 1.266 94 H CB -0.306 29.488 29.762 0.053 0.000 1.363 94 H HN 0.338 nan 8.280 nan 0.000 0.492 95 F N 1.379 121.306 119.950 -0.037 0.000 2.095 95 F HA -0.188 4.338 4.527 -0.000 0.000 0.298 95 F C 2.103 177.807 175.800 -0.160 0.000 1.104 95 F CA 2.034 59.966 58.000 -0.113 0.000 1.232 95 F CB -0.320 38.649 39.000 -0.052 0.000 0.987 95 F HN 0.206 nan 8.300 nan 0.000 0.475 96 E N -0.448 119.546 120.200 -0.343 0.000 2.077 96 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 96 E C 1.994 178.277 176.600 -0.528 0.000 0.989 96 E CA 1.918 57.983 56.400 -0.559 0.000 0.800 96 E CB -0.678 28.733 29.700 -0.481 0.000 0.746 96 E HN 0.549 nan 8.360 nan 0.000 0.452 97 Y N 0.175 120.377 120.300 -0.163 0.000 2.200 97 Y HA -0.046 4.504 4.550 -0.000 0.000 0.290 97 Y C 2.090 177.903 175.900 -0.145 0.000 1.137 97 Y CA 0.563 58.584 58.100 -0.131 0.000 1.163 97 Y CB -0.390 38.015 38.460 -0.092 0.000 0.988 97 Y HN 0.037 nan 8.280 nan 0.000 0.518 98 I N -1.126 119.370 120.570 -0.122 0.000 2.252 98 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 98 I C 2.258 178.310 176.117 -0.108 0.000 1.102 98 I CA 1.346 62.595 61.300 -0.085 0.000 1.385 98 I CB -0.476 37.367 38.000 -0.262 0.000 1.064 98 I HN 0.104 nan 8.210 nan 0.000 0.414 99 S N 0.195 115.714 115.700 -0.302 0.000 2.356 99 S HA -0.254 4.216 4.470 -0.000 0.000 0.223 99 S C 1.938 176.423 174.600 -0.190 0.000 1.032 99 S CA 1.558 59.562 58.200 -0.326 0.000 1.005 99 S CB -0.303 62.527 63.200 -0.616 0.000 0.867 99 S HN 0.467 nan 8.310 nan 0.000 0.449 100 E N 1.084 121.187 120.200 -0.163 0.000 2.051 100 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 100 E C 2.174 178.765 176.600 -0.014 0.000 0.991 100 E CA 1.019 57.375 56.400 -0.073 0.000 0.799 100 E CB -0.239 29.434 29.700 -0.044 0.000 0.748 100 E HN 0.465 nan 8.360 nan 0.000 0.449 101 A N 0.524 123.354 122.820 0.017 0.000 1.902 101 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 101 A C 2.395 179.948 177.584 -0.052 0.000 1.181 101 A CA 1.368 53.419 52.037 0.023 0.000 0.623 101 A CB -0.602 18.507 19.000 0.182 0.000 0.818 101 A HN 0.228 nan 8.150 nan 0.000 0.443 102 V N -0.544 119.326 119.914 -0.074 0.000 2.358 102 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 102 V C 2.547 178.576 176.094 -0.108 0.000 1.047 102 V CA 1.872 64.089 62.300 -0.139 0.000 1.035 102 V CB -0.634 31.117 31.823 -0.120 0.000 0.658 102 V HN 0.358 nan 8.190 nan 0.000 0.452 103 V N -0.164 119.703 119.914 -0.078 0.000 2.407 103 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 103 V C 2.470 178.538 176.094 -0.043 0.000 1.055 103 V CA 2.305 64.562 62.300 -0.072 0.000 1.049 103 V CB -0.836 30.946 31.823 -0.067 0.000 0.662 103 V HN 0.698 nan 8.190 nan 0.000 0.455 104 H N 0.477 119.488 119.070 -0.099 0.000 2.395 104 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 104 H C 2.243 177.508 175.328 -0.105 0.000 1.070 104 H CA 1.781 57.778 56.048 -0.085 0.000 1.356 104 H CB -0.226 29.497 29.762 -0.065 0.000 1.401 104 H HN 0.408 nan 8.280 nan 0.000 0.524 105 G N 1.218 110.047 108.800 0.049 0.000 2.421 105 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 105 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 105 G C 2.070 176.902 174.900 -0.113 0.000 1.171 105 G CA 0.678 45.748 45.100 -0.049 0.000 0.775 105 G HN 0.372 nan 8.290 nan 0.000 0.543 106 L N -0.499 120.647 121.223 -0.128 0.000 2.083 106 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 106 L C 2.811 179.602 176.870 -0.132 0.000 1.083 106 L CA 1.333 56.094 54.840 -0.133 0.000 0.752 106 L CB -0.309 41.667 42.059 -0.138 0.000 0.899 106 L HN 0.291 nan 8.230 nan 0.000 0.433 107 M N -0.123 119.387 119.600 -0.150 0.000 2.175 107 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 107 M C 2.341 178.540 176.300 -0.170 0.000 1.063 107 M CA 1.636 56.839 55.300 -0.162 0.000 1.119 107 M CB -0.402 32.081 32.600 -0.194 0.000 1.377 107 M HN 0.000 nan 8.290 nan 0.000 0.415 108 R N -0.598 119.782 120.500 -0.201 0.000 2.073 108 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 108 R C 1.818 178.059 176.300 -0.099 0.000 1.134 108 R CA 1.977 57.982 56.100 -0.158 0.000 0.952 108 R CB -0.579 29.648 30.300 -0.123 0.000 0.850 108 R HN 0.348 nan 8.270 nan 0.000 0.433 109 V N 0.668 120.526 119.914 -0.094 0.000 2.332 109 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 109 V C 2.433 178.487 176.094 -0.066 0.000 1.055 109 V CA 2.135 64.390 62.300 -0.075 0.000 1.038 109 V CB -0.953 30.820 31.823 -0.084 0.000 0.651 109 V HN 0.700 nan 8.190 nan 0.000 0.450 110 G N -0.541 108.213 108.800 -0.077 0.000 2.418 110 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.217 110 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.217 110 G C 1.549 176.416 174.900 -0.055 0.000 1.158 110 G CA 0.807 45.868 45.100 -0.064 0.000 0.771 110 G HN 0.476 nan 8.290 nan 0.000 0.545 111 L N 0.213 121.396 121.223 -0.066 0.000 2.179 111 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 111 L C 2.272 179.115 176.870 -0.045 0.000 1.096 111 L CA 0.710 55.515 54.840 -0.057 0.000 0.779 111 L CB -0.233 41.784 42.059 -0.071 0.000 0.922 111 L HN 0.072 nan 8.230 nan 0.000 0.443 112 D N -0.452 119.921 120.400 -0.046 0.000 2.149 112 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 112 D C 2.388 178.673 176.300 -0.025 0.000 0.972 112 D CA 1.634 55.614 54.000 -0.033 0.000 0.835 112 D CB 0.085 40.865 40.800 -0.033 0.000 0.966 112 D HN 0.270 nan 8.370 nan 0.000 0.476 113 S N -1.258 114.427 115.700 -0.025 0.000 2.458 113 S HA 0.213 4.683 4.470 -0.000 0.000 0.223 113 S C 1.866 176.459 174.600 -0.011 0.000 1.019 113 S CA 1.033 59.225 58.200 -0.015 0.000 0.937 113 S CB 0.497 63.691 63.200 -0.010 0.000 0.788 113 S HN 0.293 nan 8.310 nan 0.000 0.511 114 G N 0.333 109.123 108.800 -0.016 0.000 2.176 114 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.253 114 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.253 114 G C 0.033 174.928 174.900 -0.008 0.000 0.979 114 G CA 0.084 45.176 45.100 -0.013 0.000 0.641 114 G HN 0.803 nan 8.290 nan 0.000 0.530 115 V N 2.053 121.964 119.914 -0.005 0.000 2.432 115 V HA 0.449 4.569 4.120 -0.000 0.000 0.275 115 V C -1.664 174.423 176.094 -0.012 0.000 1.043 115 V CA -1.642 60.660 62.300 0.004 0.000 0.925 115 V CB 1.446 33.284 31.823 0.025 0.000 0.985 115 V HN 0.099 nan 8.190 nan 0.000 0.466 116 P HA 0.090 nan 4.420 nan 0.000 0.262 116 P C -0.681 176.596 177.300 -0.039 0.000 1.199 116 P CA 0.242 63.327 63.100 -0.025 0.000 0.763 116 P CB 0.409 32.099 31.700 -0.016 0.000 0.790 117 V N 6.153 126.032 119.914 -0.058 0.000 2.357 117 V HA 0.259 4.379 4.120 -0.000 0.000 0.284 117 V C 0.291 176.326 176.094 -0.097 0.000 1.018 117 V CA -0.647 61.604 62.300 -0.082 0.000 0.841 117 V CB 1.279 33.046 31.823 -0.093 0.000 0.991 117 V HN 0.387 nan 8.190 nan 0.000 0.437 118 I N 5.309 125.814 120.570 -0.109 0.000 2.396 118 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 118 I C 0.003 175.966 176.117 -0.257 0.000 0.999 118 I CA -0.673 60.544 61.300 -0.140 0.000 1.310 118 I CB 1.441 39.391 38.000 -0.084 0.000 1.404 118 I HN 0.446 nan 8.210 nan 0.000 0.496 119 L N 6.372 127.403 121.223 -0.320 0.000 2.312 119 L HA 0.443 4.783 4.340 -0.000 0.000 0.287 119 L C 0.782 177.121 176.870 -0.884 0.000 1.091 119 L CA 0.397 54.979 54.840 -0.429 0.000 0.846 119 L CB 0.443 42.337 42.059 -0.274 0.000 1.219 119 L HN 0.709 nan 8.230 nan 0.000 0.439 120 G N 5.205 113.401 108.800 -1.006 0.000 4.291 120 G HA2 0.291 4.251 3.960 -0.000 0.000 0.304 120 G HA3 0.291 4.251 3.960 -0.000 0.000 0.304 120 G C -0.656 173.720 174.900 -0.873 0.000 1.264 120 G CA -0.263 43.688 45.100 -1.915 0.000 1.039 120 G HN 0.443 nan 8.290 nan 0.000 0.578 121 L N 0.928 121.849 121.223 -0.504 0.000 2.295 121 L HA 0.633 4.973 4.340 -0.000 0.000 0.285 121 L C -0.525 176.310 176.870 -0.058 0.000 1.035 121 L CA -0.724 54.000 54.840 -0.193 0.000 0.806 121 L CB 1.285 43.249 42.059 -0.158 0.000 1.214 121 L HN 0.003 nan 8.230 nan 0.000 0.426 122 L N 4.293 125.543 121.223 0.046 0.000 2.307 122 L HA 0.567 4.906 4.340 -0.000 0.000 0.284 122 L C -0.262 176.677 176.870 0.116 0.000 1.023 122 L CA -0.614 54.285 54.840 0.099 0.000 0.810 122 L CB 1.795 43.931 42.059 0.128 0.000 1.231 122 L HN 0.673 nan 8.230 nan 0.000 0.423 123 T N 0.513 115.152 114.554 0.142 0.000 2.977 123 T HA 0.575 4.925 4.350 -0.000 0.000 0.346 123 T C -0.321 174.551 174.700 0.287 0.000 1.140 123 T CA -0.681 61.586 62.100 0.278 0.000 1.040 123 T CB 0.861 69.829 68.868 0.168 0.000 1.046 123 T HN 0.352 nan 8.240 nan 0.000 0.494 124 V N 1.674 121.707 119.914 0.199 0.000 3.103 124 V HA 0.621 4.741 4.120 -0.000 0.000 0.318 124 V C 0.947 176.939 176.094 -0.169 0.000 1.114 124 V CA -1.277 61.045 62.300 0.037 0.000 1.020 124 V CB 1.416 33.258 31.823 0.032 0.000 1.085 124 V HN 0.691 nan 8.190 nan 0.000 0.446 125 L N 0.964 122.101 121.223 -0.144 0.000 2.307 125 L HA 0.274 4.614 4.340 -0.000 0.000 0.211 125 L C 0.570 177.341 176.870 -0.165 0.000 1.099 125 L CA 0.980 55.693 54.840 -0.211 0.000 0.816 125 L CB -0.399 41.585 42.059 -0.125 0.000 0.952 125 L HN 1.029 nan 8.230 nan 0.000 0.455 126 N N -2.861 115.783 118.700 -0.093 0.000 2.708 126 N HA 0.055 4.795 4.740 -0.000 0.000 0.257 126 N C 0.129 175.629 175.510 -0.017 0.000 1.373 126 N CA -0.772 52.244 53.050 -0.056 0.000 0.843 126 N CB 0.835 39.295 38.487 -0.045 0.000 1.503 126 N HN -0.067 nan 8.380 nan 0.000 0.504 127 E N -0.072 120.130 120.200 0.003 0.000 2.070 127 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 127 E C 0.610 177.229 176.600 0.032 0.000 1.004 127 E CA 1.697 58.113 56.400 0.027 0.000 0.805 127 E CB 0.005 29.724 29.700 0.031 0.000 0.744 127 E HN 0.643 nan 8.360 nan 0.000 0.451 128 E N 0.544 120.755 120.200 0.019 0.000 2.114 128 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 128 E C 2.114 178.743 176.600 0.049 0.000 1.008 128 E CA 1.709 58.125 56.400 0.027 0.000 0.810 128 E CB -0.095 29.602 29.700 -0.004 0.000 0.739 128 E HN 0.379 nan 8.360 nan 0.000 0.456 129 Q N -0.669 119.148 119.800 0.029 0.000 2.170 129 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 129 Q C 2.152 178.205 176.000 0.090 0.000 0.976 129 Q CA 1.235 57.069 55.803 0.053 0.000 0.858 129 Q CB -0.137 28.613 28.738 0.021 0.000 0.907 129 Q HN 0.320 nan 8.270 nan 0.000 0.433 130 A N 0.975 123.834 122.820 0.066 0.000 1.854 130 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 130 A C 2.081 179.702 177.584 0.063 0.000 1.192 130 A CA 0.873 52.948 52.037 0.062 0.000 0.611 130 A CB -0.670 18.371 19.000 0.068 0.000 0.832 130 A HN 0.259 nan 8.150 nan 0.000 0.442 131 L N -2.007 119.261 121.223 0.075 0.000 2.042 131 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 131 L C 2.625 179.550 176.870 0.092 0.000 1.076 131 L CA 1.994 56.876 54.840 0.069 0.000 0.749 131 L CB -0.769 41.332 42.059 0.070 0.000 0.893 131 L HN 0.566 nan 8.230 nan 0.000 0.432 132 Y N 1.078 121.376 120.300 -0.003 0.000 2.207 132 Y HA -0.225 4.325 4.550 -0.000 0.000 0.287 132 Y C 2.568 178.474 175.900 0.011 0.000 1.156 132 Y CA 1.532 59.638 58.100 0.010 0.000 1.182 132 Y CB -0.142 38.328 38.460 0.017 0.000 0.979 132 Y HN 0.006 nan 8.280 nan 0.000 0.521 133 R N -0.706 119.798 120.500 0.007 0.000 2.299 133 R HA 0.182 4.522 4.340 -0.000 0.000 0.197 133 R C 1.594 177.806 176.300 -0.147 0.000 0.971 133 R CA 0.535 56.527 56.100 -0.181 0.000 1.030 133 R CB 0.002 30.067 30.300 -0.391 0.000 0.932 133 R HN 0.278 nan 8.270 nan 0.000 0.477 134 A N -0.215 122.545 122.820 -0.100 0.000 2.387 134 A HA 0.354 4.674 4.320 -0.000 0.000 0.234 134 A C 1.254 178.764 177.584 -0.124 0.000 1.253 134 A CA 0.458 52.432 52.037 -0.104 0.000 0.894 134 A CB 0.243 19.217 19.000 -0.042 0.000 0.963 134 A HN 0.344 nan 8.150 nan 0.000 0.508 135 G N -1.559 107.150 108.800 -0.152 0.000 2.175 135 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.244 135 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.244 135 G C -0.044 174.797 174.900 -0.098 0.000 0.982 135 G CA 0.275 45.285 45.100 -0.152 0.000 0.641 135 G HN 0.318 nan 8.290 nan 0.000 0.527 136 L N 0.530 121.720 121.223 -0.056 0.000 2.469 136 L HA 0.555 4.895 4.340 -0.000 0.000 0.253 136 L C 1.162 178.060 176.870 0.048 0.000 1.143 136 L CA -0.162 54.677 54.840 -0.002 0.000 0.804 136 L CB 0.227 42.298 42.059 0.020 0.000 1.214 136 L HN 0.261 nan 8.230 nan 0.000 0.476 137 N N 1.474 120.220 118.700 0.076 0.000 2.708 137 N HA -0.231 4.509 4.740 -0.000 0.000 0.251 137 N C 0.935 176.559 175.510 0.190 0.000 1.017 137 N CA 1.084 54.213 53.050 0.131 0.000 0.742 137 N CB -1.249 37.339 38.487 0.169 0.000 0.943 137 N HN 1.028 nan 8.380 nan 0.000 0.539 138 G N -2.670 106.184 108.800 0.090 0.000 2.159 138 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.256 138 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.256 138 G C 0.556 175.432 174.900 -0.040 0.000 0.977 138 G CA 0.762 45.910 45.100 0.079 0.000 0.652 138 G HN 0.903 nan 8.290 nan 0.000 0.531 139 G N -1.066 107.542 108.800 -0.321 0.000 2.557 139 G HA2 0.566 4.526 3.960 -0.000 0.000 0.292 139 G HA3 0.566 4.526 3.960 -0.000 0.000 0.292 139 G C -0.367 174.315 174.900 -0.363 0.000 1.237 139 G CA 0.000 44.553 45.100 -0.912 0.000 0.978 139 G HN 0.894 nan 8.290 nan 0.000 0.498 140 H N 0.018 118.850 119.070 -0.396 0.000 2.489 140 H HA 0.319 4.874 4.556 -0.000 0.000 0.322 140 H C 0.085 175.317 175.328 -0.160 0.000 1.091 140 H CA -0.876 55.030 56.048 -0.236 0.000 1.291 140 H CB 0.968 30.585 29.762 -0.241 0.000 1.436 140 H HN 0.334 nan 8.280 nan 0.000 0.480 141 N N 3.364 121.689 118.700 -0.625 0.000 2.405 141 N HA -0.045 4.695 4.740 -0.000 0.000 0.260 141 N C 0.035 175.005 175.510 -0.900 0.000 1.152 141 N CA 0.210 52.930 53.050 -0.551 0.000 0.948 141 N CB 0.169 38.441 38.487 -0.357 0.000 1.111 141 N HN 0.698 nan 8.380 nan 0.000 0.485 142 H N 1.918 120.463 119.070 -0.875 0.000 2.524 142 H HA 0.076 4.632 4.556 -0.000 0.000 0.282 142 H C 1.803 176.173 175.328 -1.596 0.000 1.016 142 H CA 1.109 56.526 56.048 -1.052 0.000 1.270 142 H CB 0.040 29.327 29.762 -0.791 0.000 1.394 142 H HN 0.726 nan 8.280 nan 0.000 0.568 143 G N 0.468 108.606 108.800 -1.102 0.000 2.442 143 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 143 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 143 G C 1.469 176.104 174.900 -0.441 0.000 1.141 143 G CA 0.921 45.559 45.100 -0.769 0.000 0.763 143 G HN 0.487 nan 8.290 nan 0.000 0.554 144 N N 0.933 119.401 118.700 -0.386 0.000 2.061 144 N HA -0.138 4.602 4.740 -0.000 0.000 0.193 144 N C 1.580 177.018 175.510 -0.121 0.000 1.030 144 N CA 1.298 54.238 53.050 -0.183 0.000 0.856 144 N CB -0.166 38.240 38.487 -0.135 0.000 1.023 144 N HN 0.229 nan 8.380 nan 0.000 0.424 145 D N 0.219 120.484 120.400 -0.225 0.000 2.144 145 D HA -0.142 4.497 4.640 -0.000 0.000 0.199 145 D C 1.610 177.969 176.300 0.097 0.000 0.984 145 D CA 0.812 54.774 54.000 -0.063 0.000 0.834 145 D CB -0.315 40.444 40.800 -0.069 0.000 0.955 145 D HN 0.454 nan 8.370 nan 0.000 0.465 146 W N 1.526 122.833 121.300 0.012 0.000 2.402 146 W HA 0.099 4.759 4.660 -0.000 0.000 0.286 146 W C 2.507 179.016 176.519 -0.018 0.000 1.221 146 W CA 0.646 57.992 57.345 0.002 0.000 1.257 146 W CB -1.450 28.016 29.460 0.010 0.000 1.120 146 W HN 0.009 nan 8.180 nan 0.000 0.551 147 G N 0.179 109.082 108.800 0.171 0.000 2.404 147 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 147 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 147 G C 1.734 176.617 174.900 -0.029 0.000 1.174 147 G CA 1.475 46.624 45.100 0.082 0.000 0.780 147 G HN 0.212 nan 8.290 nan 0.000 0.537 148 S N 1.174 116.856 115.700 -0.030 0.000 2.368 148 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 148 S C 2.768 177.281 174.600 -0.145 0.000 1.030 148 S CA 1.234 59.317 58.200 -0.195 0.000 0.999 148 S CB -0.389 62.834 63.200 0.038 0.000 0.844 148 S HN 0.583 nan 8.310 nan 0.000 0.459 149 A N 1.584 124.402 122.820 -0.004 0.000 1.933 149 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 149 A C 2.353 179.928 177.584 -0.014 0.000 1.175 149 A CA 1.630 53.676 52.037 0.015 0.000 0.628 149 A CB -1.059 17.991 19.000 0.083 0.000 0.814 149 A HN 0.506 nan 8.150 nan 0.000 0.444 150 A N -0.448 122.368 122.820 -0.008 0.000 1.865 150 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 150 A C 2.248 179.803 177.584 -0.049 0.000 1.191 150 A CA 1.911 53.938 52.037 -0.016 0.000 0.623 150 A CB -1.075 17.928 19.000 0.006 0.000 0.826 150 A HN 0.395 nan 8.150 nan 0.000 0.444 151 V N 0.064 119.907 119.914 -0.118 0.000 2.287 151 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 151 V C 2.585 178.623 176.094 -0.094 0.000 1.053 151 V CA 2.473 64.689 62.300 -0.140 0.000 1.027 151 V CB -0.754 30.868 31.823 -0.335 0.000 0.646 151 V HN 0.798 nan 8.190 nan 0.000 0.447 152 E N -0.543 119.593 120.200 -0.105 0.000 2.058 152 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 152 E C 2.287 178.873 176.600 -0.022 0.000 0.997 152 E CA 1.558 57.931 56.400 -0.046 0.000 0.801 152 E CB -0.083 29.598 29.700 -0.032 0.000 0.746 152 E HN 0.359 nan 8.360 nan 0.000 0.450 153 M N -0.005 119.582 119.600 -0.021 0.000 2.229 153 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 153 M C 2.390 178.686 176.300 -0.007 0.000 1.063 153 M CA 1.407 56.700 55.300 -0.012 0.000 1.114 153 M CB -1.221 31.372 32.600 -0.012 0.000 1.387 153 M HN 0.268 nan 8.290 nan 0.000 0.420 154 G N 0.065 108.860 108.800 -0.007 0.000 2.422 154 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.218 154 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.218 154 G C 1.712 176.616 174.900 0.005 0.000 1.146 154 G CA 0.398 45.501 45.100 0.004 0.000 0.769 154 G HN 0.392 nan 8.290 nan 0.000 0.547 155 L N -0.120 121.103 121.223 0.001 0.000 2.072 155 L HA 0.022 4.362 4.340 -0.000 0.000 0.205 155 L C 2.809 179.682 176.870 0.005 0.000 1.079 155 L CA 0.994 55.838 54.840 0.006 0.000 0.752 155 L CB -0.224 41.840 42.059 0.008 0.000 0.906 155 L HN 0.145 nan 8.230 nan 0.000 0.436 156 K N 0.112 120.513 120.400 0.002 0.000 2.442 156 K HA -0.051 4.269 4.320 -0.000 0.000 0.198 156 K C 1.768 178.368 176.600 0.001 0.000 1.042 156 K CA 0.981 57.269 56.287 0.002 0.000 0.958 156 K CB -0.050 32.450 32.500 0.000 0.000 0.766 156 K HN 0.264 nan 8.250 nan 0.000 0.474 157 A N 0.771 123.592 122.820 0.002 0.000 2.238 157 A HA 0.162 4.482 4.320 -0.000 0.000 0.210 157 A C 0.221 177.806 177.584 0.003 0.000 1.179 157 A CA -0.072 51.966 52.037 0.001 0.000 0.827 157 A CB -0.145 18.857 19.000 0.003 0.000 0.856 157 A HN 0.188 nan 8.150 nan 0.000 0.488 158 L N 0.000 121.225 121.223 0.004 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.843 54.840 0.004 0.000 0.813 158 L CB 0.000 42.060 42.059 0.002 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502