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 2c4o_1_A DATA FIRST_RESID -2 DATA SEQUENCE RGSMALKRIH KELNDLARDP PAQCSAGPVG DDMFHWQATI MGPNDSPYQG DATA SEQUENCE GVFFLTIHFP TDYPFKPPKV AFTTRIYHPN INSNGSIXLD ILRSQWSPAL DATA SEQUENCE TISKVLLSIC SLLCDPNPDD PLVPEIARIY KTDREKYNRI AREWTQKYAM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.367 176.300 0.111 0.000 0.893 -2 R CA 0.000 55.977 56.100 -0.204 0.000 0.921 -2 R CB 0.000 29.998 30.300 -0.503 0.000 0.687 -1 G N 0.058 108.926 108.800 0.114 0.000 2.539 -1 G HA2 -0.181 3.667 3.960 -0.187 0.000 0.686 -1 G HA3 -0.181 3.667 3.960 -0.187 0.000 0.686 -1 G C 0.245 175.247 174.900 0.171 0.000 1.258 -1 G CA -0.250 44.925 45.100 0.125 0.000 0.846 -1 G HN 0.188 nan 8.290 nan 0.000 0.647 0 S N 0.044 115.819 115.700 0.126 0.000 2.458 0 S HA 0.003 4.361 4.470 -0.187 0.000 0.223 0 S C 2.308 176.986 174.600 0.129 0.000 1.019 0 S CA 1.522 59.795 58.200 0.121 0.000 0.937 0 S CB -0.034 63.215 63.200 0.082 0.000 0.788 0 S HN 0.653 nan 8.310 nan 0.000 0.511 1 M N 1.818 121.500 119.600 0.137 0.000 2.156 1 M HA 0.001 4.368 4.480 -0.187 0.000 0.264 1 M C 2.077 178.486 176.300 0.181 0.000 1.067 1 M CA 1.434 56.824 55.300 0.149 0.000 1.131 1 M CB -0.271 32.428 32.600 0.165 0.000 1.368 1 M HN 0.351 nan 8.290 nan 0.000 0.416 2 A N 0.152 123.114 122.820 0.238 0.000 1.872 2 A HA -0.105 4.102 4.320 -0.187 0.000 0.214 2 A C 1.965 179.621 177.584 0.120 0.000 1.187 2 A CA 1.325 53.526 52.037 0.274 0.000 0.614 2 A CB -1.016 18.235 19.000 0.419 0.000 0.826 2 A HN 0.561 nan 8.150 nan 0.000 0.442 3 L N -0.475 120.832 121.223 0.140 0.000 2.079 3 L HA -0.119 4.109 4.340 -0.187 0.000 0.210 3 L C 2.021 178.905 176.870 0.024 0.000 1.081 3 L CA 2.360 57.207 54.840 0.012 0.000 0.752 3 L CB -0.524 41.655 42.059 0.201 0.000 0.896 3 L HN 0.187 nan 8.230 nan 0.000 0.433 4 K N -0.555 119.889 120.400 0.074 0.000 2.155 4 K HA -0.101 4.106 4.320 -0.187 0.000 0.203 4 K C 2.266 178.895 176.600 0.048 0.000 1.052 4 K CA 1.049 57.372 56.287 0.061 0.000 0.948 4 K CB -0.194 32.341 32.500 0.058 0.000 0.728 4 K HN 0.193 nan 8.250 nan 0.000 0.448 5 R N 0.385 120.922 120.500 0.061 0.000 2.115 5 R HA 0.127 4.355 4.340 -0.187 0.000 0.226 5 R C 1.786 178.125 176.300 0.065 0.000 1.100 5 R CA 1.040 57.184 56.100 0.072 0.000 0.980 5 R CB -0.273 30.087 30.300 0.100 0.000 0.875 5 R HN 0.153 nan 8.270 nan 0.000 0.445 6 I N -0.541 119.995 120.570 -0.055 0.000 2.133 6 I HA -0.252 3.806 4.170 -0.187 0.000 0.238 6 I C 2.020 178.159 176.117 0.036 0.000 1.074 6 I CA 1.503 62.628 61.300 -0.293 0.000 1.342 6 I CB -0.510 37.053 38.000 -0.728 0.000 1.053 6 I HN 0.286 nan 8.210 nan 0.000 0.404 7 H N 1.509 120.560 119.070 -0.031 0.000 2.567 7 H HA -0.068 4.376 4.556 -0.188 0.000 0.276 7 H C 1.812 177.169 175.328 0.049 0.000 1.016 7 H CA 0.994 57.067 56.048 0.042 0.000 1.186 7 H CB 0.018 29.783 29.762 0.005 0.000 1.351 7 H HN 0.119 nan 8.280 nan 0.000 0.605 8 K N 0.816 121.281 120.400 0.107 0.000 2.166 8 K HA -0.024 4.184 4.320 -0.187 0.000 0.201 8 K C 1.544 178.197 176.600 0.088 0.000 1.052 8 K CA 0.775 57.082 56.287 0.032 0.000 0.969 8 K CB 0.316 32.827 32.500 0.017 0.000 0.761 8 K HN 0.431 nan 8.250 nan 0.000 0.459 9 E N 0.856 121.137 120.200 0.136 0.000 2.158 9 E HA -0.065 4.173 4.350 -0.187 0.000 0.191 9 E C 2.001 178.750 176.600 0.248 0.000 0.982 9 E CA 0.311 56.809 56.400 0.164 0.000 0.823 9 E CB 0.086 29.882 29.700 0.160 0.000 0.766 9 E HN 0.178 nan 8.360 nan 0.000 0.468 10 L N 1.841 123.282 121.223 0.364 0.000 2.056 10 L HA -0.197 4.031 4.340 -0.187 0.000 0.207 10 L C 2.193 179.195 176.870 0.220 0.000 1.078 10 L CA 1.673 56.745 54.840 0.387 0.000 0.749 10 L CB -0.286 41.984 42.059 0.353 0.000 0.901 10 L HN 0.182 nan 8.230 nan 0.000 0.433 11 N N -1.112 117.704 118.700 0.192 0.000 2.188 11 N HA -0.241 4.387 4.740 -0.187 0.000 0.184 11 N C 1.336 176.890 175.510 0.073 0.000 1.018 11 N CA 1.810 54.919 53.050 0.098 0.000 0.858 11 N CB -0.389 38.099 38.487 0.002 0.000 0.989 11 N HN 0.297 nan 8.380 nan 0.000 0.426 12 D N -0.001 120.448 120.400 0.082 0.000 2.149 12 D HA -0.074 4.453 4.640 -0.187 0.000 0.201 12 D C 1.817 178.163 176.300 0.077 0.000 0.972 12 D CA 0.374 54.413 54.000 0.065 0.000 0.835 12 D CB -0.144 40.693 40.800 0.061 0.000 0.966 12 D HN 0.213 nan 8.370 nan 0.000 0.476 13 L N 1.147 122.438 121.223 0.114 0.000 2.141 13 L HA -0.036 4.191 4.340 -0.187 0.000 0.209 13 L C 2.110 179.028 176.870 0.081 0.000 1.094 13 L CA 1.224 56.134 54.840 0.116 0.000 0.763 13 L CB -0.833 41.338 42.059 0.187 0.000 0.908 13 L HN -0.121 nan 8.230 nan 0.000 0.437 14 A N -0.354 122.510 122.820 0.074 0.000 1.898 14 A HA -0.170 4.037 4.320 -0.187 0.000 0.214 14 A C 2.240 179.845 177.584 0.035 0.000 1.183 14 A CA 0.980 53.044 52.037 0.045 0.000 0.622 14 A CB -0.403 18.621 19.000 0.040 0.000 0.824 14 A HN 0.344 nan 8.150 nan 0.000 0.444 15 R N -0.529 119.993 120.500 0.037 0.000 2.323 15 R HA 0.016 4.244 4.340 -0.187 0.000 0.198 15 R C -0.438 175.877 176.300 0.025 0.000 0.988 15 R CA 0.979 57.094 56.100 0.026 0.000 1.041 15 R CB 0.072 30.385 30.300 0.022 0.000 0.926 15 R HN 0.418 nan 8.270 nan 0.000 0.476 16 D N -0.939 119.480 120.400 0.032 0.000 2.968 16 D HA 0.156 4.683 4.640 -0.187 0.000 0.301 16 D C -2.663 173.657 176.300 0.034 0.000 1.226 16 D CA -2.213 51.804 54.000 0.029 0.000 0.746 16 D CB 0.606 41.424 40.800 0.030 0.000 1.278 16 D HN -0.198 nan 8.370 nan 0.000 0.544 17 P HA 0.085 nan 4.420 nan 0.000 0.250 17 P C -2.375 174.942 177.300 0.028 0.000 1.161 17 P CA -0.433 62.684 63.100 0.029 0.000 0.863 17 P CB -0.022 31.690 31.700 0.020 0.000 0.827 18 P HA 0.076 nan 4.420 nan 0.000 0.268 18 P C -0.198 177.117 177.300 0.025 0.000 1.205 18 P CA -0.158 62.961 63.100 0.032 0.000 0.771 18 P CB 0.516 32.240 31.700 0.040 0.000 0.858 19 A N 3.279 126.113 122.820 0.023 0.000 2.608 19 A HA -0.126 4.082 4.320 -0.187 0.000 0.246 19 A C 0.635 178.230 177.584 0.018 0.000 0.998 19 A CA 0.075 52.125 52.037 0.021 0.000 0.796 19 A CB -0.559 18.455 19.000 0.024 0.000 0.895 19 A HN 0.567 nan 8.150 nan 0.000 0.508 20 Q N -0.058 119.751 119.800 0.014 0.000 2.223 20 Q HA -0.175 4.053 4.340 -0.187 0.000 0.373 20 Q C -0.325 175.673 176.000 -0.003 0.000 1.207 20 Q CA 0.866 56.673 55.803 0.005 0.000 1.191 20 Q CB -1.887 26.855 28.738 0.006 0.000 1.468 20 Q HN 0.580 nan 8.270 nan 0.000 0.348 21 C N -0.090 119.210 119.300 -0.000 0.000 2.408 21 C HA 0.694 5.042 4.460 -0.187 0.000 0.321 21 C C 0.612 175.600 174.990 -0.004 0.000 1.245 21 C CA -0.992 58.021 59.018 -0.009 0.000 1.523 21 C CB 1.873 29.616 27.740 0.004 0.000 2.178 21 C HN 0.559 nan 8.230 nan 0.000 0.488 22 S N 2.056 117.744 115.700 -0.020 0.000 2.537 22 S HA 0.901 5.258 4.470 -0.187 0.000 0.301 22 S C -0.744 173.873 174.600 0.028 0.000 1.092 22 S CA -0.197 58.001 58.200 -0.003 0.000 1.048 22 S CB 1.311 64.498 63.200 -0.021 0.000 1.053 22 S HN 1.375 nan 8.310 nan 0.000 0.501 23 A N 2.395 125.249 122.820 0.057 0.000 2.512 23 A HA 0.805 5.012 4.320 -0.187 0.000 0.294 23 A C -0.159 177.435 177.584 0.018 0.000 1.054 23 A CA -0.140 51.990 52.037 0.155 0.000 0.756 23 A CB 0.776 19.954 19.000 0.298 0.000 1.293 23 A HN 1.684 nan 8.150 nan 0.000 0.395 24 G N 1.744 110.417 108.800 -0.212 0.000 2.489 24 G HA2 0.719 4.566 3.960 -0.187 0.000 0.291 24 G HA3 0.719 4.566 3.960 -0.187 0.000 0.291 24 G C -3.520 170.758 174.900 -1.037 0.000 1.487 24 G CA -0.796 43.730 45.100 -0.956 0.000 0.795 24 G HN 0.536 nan 8.290 nan 0.000 0.513 25 P HA 0.159 nan 4.420 nan 0.000 0.265 25 P C 0.512 177.586 177.300 -0.378 0.000 1.193 25 P CA 0.021 62.636 63.100 -0.809 0.000 0.765 25 P CB 1.289 32.612 31.700 -0.627 0.000 0.823 26 V N 3.037 122.805 119.914 -0.242 0.000 2.248 26 V HA 0.378 4.386 4.120 -0.187 0.000 0.309 26 V C 1.504 177.580 176.094 -0.031 0.000 1.722 26 V CA 1.035 63.253 62.300 -0.136 0.000 1.693 26 V CB -1.172 30.552 31.823 -0.165 0.000 1.470 26 V HN 1.078 nan 8.190 nan 0.000 0.518 27 G N 2.205 110.964 108.800 -0.068 0.000 2.130 27 G HA2 -0.121 3.726 3.960 -0.187 0.000 0.151 27 G HA3 -0.121 3.726 3.960 -0.187 0.000 0.151 27 G C -0.293 174.579 174.900 -0.047 0.000 1.173 27 G CA 0.047 45.128 45.100 -0.030 0.000 1.278 27 G HN 0.419 nan 8.290 nan 0.000 0.479 28 D N 0.810 121.205 120.400 -0.008 0.000 2.479 28 D HA 0.321 4.849 4.640 -0.187 0.000 0.218 28 D C -0.595 175.721 176.300 0.027 0.000 1.177 28 D CA -0.054 53.939 54.000 -0.012 0.000 0.830 28 D CB 0.880 41.677 40.800 -0.005 0.000 1.014 28 D HN 0.255 nan 8.370 nan 0.000 0.503 29 D N 0.700 121.142 120.400 0.069 0.000 2.329 29 D HA 0.108 4.636 4.640 -0.187 0.000 0.232 29 D C 0.749 177.155 176.300 0.177 0.000 1.088 29 D CA -0.418 53.675 54.000 0.155 0.000 0.835 29 D CB 1.363 42.278 40.800 0.191 0.000 1.078 29 D HN -0.174 nan 8.370 nan 0.000 0.495 30 M N 3.464 123.175 119.600 0.186 0.000 2.492 30 M HA 0.133 4.500 4.480 -0.187 0.000 0.262 30 M C 0.547 176.892 176.300 0.074 0.000 1.090 30 M CA 0.921 56.272 55.300 0.085 0.000 1.110 30 M CB -0.153 32.395 32.600 -0.087 0.000 1.407 30 M HN 0.343 nan 8.290 nan 0.000 0.470 31 F N -1.965 118.098 119.950 0.187 0.000 2.797 31 F HA 0.146 4.560 4.527 -0.187 0.000 0.302 31 F C 0.416 176.426 175.800 0.350 0.000 1.130 31 F CA 0.039 58.160 58.000 0.202 0.000 1.387 31 F CB -0.456 38.607 39.000 0.105 0.000 1.107 31 F HN 0.073 nan 8.300 nan 0.000 0.577 32 H N -0.860 118.453 119.070 0.405 0.000 2.800 32 H HA 0.335 4.779 4.556 -0.187 0.000 0.322 32 H C -1.242 174.400 175.328 0.523 0.000 0.979 32 H CA -1.364 54.877 56.048 0.323 0.000 1.277 32 H CB 0.304 30.114 29.762 0.080 0.000 1.484 32 H HN -0.094 nan 8.280 nan 0.000 0.512 33 W N 2.703 123.954 121.300 -0.082 0.000 2.703 33 W HA 0.523 5.065 4.660 -0.197 0.000 0.359 33 W C -0.462 175.923 176.519 -0.224 0.000 1.168 33 W CA -0.698 56.575 57.345 -0.120 0.000 1.177 33 W CB 1.251 30.773 29.460 0.103 0.000 1.434 33 W HN 0.586 nan 8.180 nan 0.000 0.618 34 Q N 1.101 120.955 119.800 0.089 0.000 2.359 34 Q HA 0.751 4.979 4.340 -0.187 0.000 0.274 34 Q C -1.681 174.374 176.000 0.092 0.000 1.074 34 Q CA -0.724 55.107 55.803 0.047 0.000 0.810 34 Q CB 2.340 31.077 28.738 -0.000 0.000 1.342 34 Q HN 0.561 nan 8.270 nan 0.000 0.427 35 A N 1.589 124.452 122.820 0.072 0.000 2.449 35 A HA 0.771 4.978 4.320 -0.187 0.000 0.302 35 A C -0.947 176.607 177.584 -0.050 0.000 1.048 35 A CA -0.415 51.636 52.037 0.023 0.000 0.708 35 A CB 2.002 20.998 19.000 -0.007 0.000 1.274 35 A HN 0.728 nan 8.150 nan 0.000 0.410 36 T N -0.669 113.812 114.554 -0.123 0.000 2.824 36 T HA 0.700 4.937 4.350 -0.187 0.000 0.282 36 T C -0.890 173.679 174.700 -0.218 0.000 0.993 36 T CA -0.380 61.518 62.100 -0.336 0.000 0.967 36 T CB 0.612 69.240 68.868 -0.401 0.000 0.960 36 T HN 0.378 nan 8.240 nan 0.000 0.441 37 I N 3.477 123.931 120.570 -0.193 0.000 2.439 37 I HA 0.410 4.467 4.170 -0.187 0.000 0.285 37 I C -0.515 175.645 176.117 0.072 0.000 1.021 37 I CA -0.846 60.437 61.300 -0.029 0.000 1.091 37 I CB 1.814 39.827 38.000 0.021 0.000 1.242 37 I HN 0.609 nan 8.210 nan 0.000 0.439 38 M N 4.930 124.551 119.600 0.035 0.000 2.143 38 M HA 0.400 4.768 4.480 -0.187 0.000 0.348 38 M C 0.885 177.292 176.300 0.179 0.000 1.375 38 M CA -0.097 55.239 55.300 0.061 0.000 1.124 38 M CB 0.440 33.049 32.600 0.016 0.000 1.669 38 M HN 0.683 nan 8.290 nan 0.000 0.469 39 G N 5.011 114.012 108.800 0.336 0.000 2.257 39 G HA2 0.154 4.001 3.960 -0.187 0.000 0.235 39 G HA3 0.154 4.001 3.960 -0.187 0.000 0.235 39 G C -2.439 172.610 174.900 0.249 0.000 1.225 39 G CA -0.857 44.490 45.100 0.411 0.000 0.878 39 G HN 0.431 nan 8.290 nan 0.000 0.505 40 P HA -0.034 nan 4.420 nan 0.000 0.267 40 P C 0.698 178.088 177.300 0.150 0.000 1.195 40 P CA -0.033 63.161 63.100 0.157 0.000 0.773 40 P CB 0.563 32.356 31.700 0.156 0.000 0.837 41 N N 0.747 119.511 118.700 0.108 0.000 2.069 41 N HA -0.145 4.483 4.740 -0.187 0.000 0.191 41 N C 0.630 176.193 175.510 0.090 0.000 1.031 41 N CA 1.430 54.534 53.050 0.089 0.000 0.852 41 N CB -0.226 38.300 38.487 0.066 0.000 1.018 41 N HN 0.463 nan 8.380 nan 0.000 0.423 42 D N -0.211 120.243 120.400 0.090 0.000 2.892 42 D HA 0.142 4.670 4.640 -0.187 0.000 0.291 42 D C -0.595 175.764 176.300 0.099 0.000 1.341 42 D CA 0.018 54.067 54.000 0.082 0.000 0.844 42 D CB 0.143 40.980 40.800 0.063 0.000 1.093 42 D HN 0.233 nan 8.370 nan 0.000 0.480 43 S N -0.553 115.227 115.700 0.133 0.000 2.664 43 S HA 0.526 4.883 4.470 -0.187 0.000 0.304 43 S C -1.896 172.765 174.600 0.102 0.000 1.099 43 S CA -1.059 57.239 58.200 0.164 0.000 1.003 43 S CB 2.563 65.934 63.200 0.284 0.000 1.092 43 S HN -0.147 nan 8.310 nan 0.000 0.525 44 P HA -0.044 nan 4.420 nan 0.000 0.231 44 P C 0.011 177.191 177.300 -0.200 0.000 1.158 44 P CA 0.920 63.921 63.100 -0.166 0.000 0.763 44 P CB -0.329 31.201 31.700 -0.282 0.000 0.805 45 Y N 0.322 120.739 120.300 0.194 0.000 2.493 45 Y HA 0.098 4.678 4.550 0.050 0.000 0.275 45 Y C 1.659 177.712 175.900 0.255 0.000 1.183 45 Y CA -0.773 57.501 58.100 0.290 0.000 1.258 45 Y CB -0.624 38.037 38.460 0.335 0.000 1.108 45 Y HN 0.066 nan 8.280 nan 0.000 0.521 46 Q N 0.692 120.646 119.800 0.257 0.000 2.349 46 Q HA 0.140 4.368 4.340 -0.187 0.000 0.287 46 Q C 1.130 177.214 176.000 0.139 0.000 1.044 46 Q CA 1.101 57.012 55.803 0.181 0.000 0.918 46 Q CB 0.901 29.709 28.738 0.118 0.000 1.242 46 Q HN 0.619 nan 8.270 nan 0.000 0.405 47 G N 1.697 110.558 108.800 0.102 0.000 2.205 47 G HA2 -0.258 3.590 3.960 -0.187 0.000 0.261 47 G HA3 -0.258 3.590 3.960 -0.187 0.000 0.261 47 G C 0.359 175.269 174.900 0.018 0.000 0.980 47 G CA 0.070 45.202 45.100 0.054 0.000 0.632 47 G HN 1.100 nan 8.290 nan 0.000 0.533 48 G N -0.968 107.848 108.800 0.027 0.000 2.412 48 G HA2 0.664 4.511 3.960 -0.187 0.000 0.318 48 G HA3 0.664 4.511 3.960 -0.187 0.000 0.318 48 G C -0.581 174.091 174.900 -0.379 0.000 1.146 48 G CA 0.037 45.024 45.100 -0.188 0.000 0.882 48 G HN 0.958 nan 8.290 nan 0.000 0.501 49 V N 1.374 120.956 119.914 -0.552 0.000 2.409 49 V HA 0.485 4.493 4.120 -0.187 0.000 0.291 49 V C -1.056 174.622 176.094 -0.692 0.000 1.020 49 V CA -0.587 61.417 62.300 -0.494 0.000 0.848 49 V CB 0.979 32.623 31.823 -0.297 0.000 0.990 49 V HN 0.547 nan 8.190 nan 0.000 0.430 50 F N 4.397 124.245 119.950 -0.170 0.000 2.467 50 F HA 0.697 5.476 4.527 0.419 0.000 0.336 50 F C -0.271 175.330 175.800 -0.332 0.000 1.123 50 F CA -0.708 57.264 58.000 -0.047 0.000 0.964 50 F CB 1.392 40.511 39.000 0.199 0.000 1.136 50 F HN 0.279 nan 8.300 nan 0.000 0.447 51 F N 3.455 123.478 119.950 0.121 0.000 2.425 51 F HA 0.737 5.167 4.527 -0.163 0.000 0.331 51 F C -0.199 175.524 175.800 -0.128 0.000 1.085 51 F CA -0.928 57.068 58.000 -0.008 0.000 1.028 51 F CB 1.243 40.254 39.000 0.018 0.000 1.177 51 F HN 0.133 nan 8.300 nan 0.000 0.487 52 L N 0.992 122.205 121.223 -0.016 0.000 2.371 52 L HA 0.679 4.907 4.340 -0.187 0.000 0.262 52 L C -0.661 176.195 176.870 -0.024 0.000 1.006 52 L CA -0.893 53.858 54.840 -0.148 0.000 0.818 52 L CB 2.232 44.082 42.059 -0.350 0.000 1.354 52 L HN 0.429 nan 8.230 nan 0.000 0.415 53 T N 2.500 117.035 114.554 -0.032 0.000 2.824 53 T HA 0.694 4.931 4.350 -0.187 0.000 0.280 53 T C -0.296 174.386 174.700 -0.031 0.000 0.995 53 T CA -0.221 61.893 62.100 0.024 0.000 1.009 53 T CB 1.320 70.214 68.868 0.043 0.000 0.955 53 T HN 0.298 nan 8.240 nan 0.000 0.452 54 I N 2.809 123.430 120.570 0.085 0.000 2.465 54 I HA 0.388 4.445 4.170 -0.187 0.000 0.291 54 I C -0.296 176.014 176.117 0.322 0.000 1.014 54 I CA -0.810 60.496 61.300 0.011 0.000 1.093 54 I CB 1.757 39.708 38.000 -0.081 0.000 1.267 54 I HN 0.616 nan 8.210 nan 0.000 0.431 55 H N 5.812 124.812 119.070 -0.116 0.000 2.970 55 H HA 0.351 4.797 4.556 -0.184 0.000 0.315 55 H C -1.201 174.043 175.328 -0.140 0.000 0.992 55 H CA -0.759 55.308 56.048 0.031 0.000 1.363 55 H CB 1.487 31.291 29.762 0.069 0.000 1.532 55 H HN 0.333 nan 8.280 nan 0.000 0.514 56 F N 4.961 124.884 119.950 -0.046 0.000 2.443 56 F HA 0.148 4.565 4.527 -0.183 0.000 0.353 56 F C -1.647 174.215 175.800 0.105 0.000 1.101 56 F CA -2.128 55.758 58.000 -0.192 0.000 1.226 56 F CB 0.439 39.145 39.000 -0.490 0.000 1.140 56 F HN 0.355 nan 8.300 nan 0.000 0.557 57 P HA -0.026 nan 4.420 nan 0.000 0.271 57 P C 0.544 178.072 177.300 0.379 0.000 1.218 57 P CA -0.128 63.131 63.100 0.266 0.000 0.780 57 P CB 1.042 32.866 31.700 0.207 0.000 0.901 58 T N 0.095 114.802 114.554 0.255 0.000 3.139 58 T HA -0.083 4.154 4.350 -0.187 0.000 0.267 58 T C 0.295 175.148 174.700 0.255 0.000 1.164 58 T CA 1.226 63.455 62.100 0.215 0.000 1.075 58 T CB -0.851 68.035 68.868 0.030 0.000 0.904 58 T HN 0.289 nan 8.240 nan 0.000 0.540 59 D N -0.419 120.161 120.400 0.300 0.000 2.563 59 D HA 0.179 4.707 4.640 -0.187 0.000 0.237 59 D C -0.410 176.167 176.300 0.461 0.000 1.282 59 D CA -0.478 53.693 54.000 0.285 0.000 0.816 59 D CB -0.061 40.843 40.800 0.173 0.000 1.066 59 D HN 0.427 nan 8.370 nan 0.000 0.501 60 Y N 2.832 123.346 120.300 0.357 0.000 2.683 60 Y HA 0.083 4.521 4.550 -0.187 0.000 0.340 60 Y C -1.381 174.755 175.900 0.394 0.000 1.245 60 Y CA -0.907 57.413 58.100 0.367 0.000 1.485 60 Y CB 0.891 39.558 38.460 0.345 0.000 1.328 60 Y HN -0.060 nan 8.280 nan 0.000 0.603 61 P HA 0.025 nan 4.420 nan 0.000 0.261 61 P C 0.326 177.480 177.300 -0.243 0.000 1.352 61 P CA 0.498 63.048 63.100 -0.917 0.000 0.891 61 P CB -0.228 30.815 31.700 -1.096 0.000 1.383 62 F N 0.574 120.547 119.950 0.038 0.000 2.699 62 F HA 0.127 4.542 4.527 -0.187 0.000 0.298 62 F C 1.226 177.175 175.800 0.248 0.000 1.154 62 F CA 0.784 58.852 58.000 0.113 0.000 1.457 62 F CB -0.242 38.802 39.000 0.074 0.000 1.106 62 F HN -0.162 nan 8.300 nan 0.000 0.585 63 K N 0.689 121.372 120.400 0.471 0.000 2.422 63 K HA 0.305 4.512 4.320 -0.187 0.000 0.251 63 K C -2.694 174.008 176.600 0.170 0.000 0.933 63 K CA -2.183 54.297 56.287 0.323 0.000 0.798 63 K CB 2.482 35.121 32.500 0.233 0.000 1.238 63 K HN -0.311 nan 8.250 nan 0.000 0.428 64 P HA 0.109 nan 4.420 nan 0.000 0.271 64 P C -2.679 174.227 177.300 -0.657 0.000 1.218 64 P CA -1.267 60.996 63.100 -1.396 0.000 0.780 64 P CB 0.312 31.101 31.700 -1.518 0.000 0.901 65 P HA 0.146 nan 4.420 nan 0.000 0.277 65 P C -0.639 176.370 177.300 -0.486 0.000 1.240 65 P CA -0.229 62.476 63.100 -0.659 0.000 0.798 65 P CB 0.521 31.583 31.700 -1.063 0.000 0.979 66 K N 1.963 122.161 120.400 -0.338 0.000 2.263 66 K HA 0.370 4.577 4.320 -0.187 0.000 0.282 66 K C -0.329 176.115 176.600 -0.261 0.000 1.089 66 K CA -0.707 55.433 56.287 -0.245 0.000 0.907 66 K CB 0.301 32.709 32.500 -0.153 0.000 1.148 66 K HN 0.215 nan 8.250 nan 0.000 0.470 67 V N 1.603 121.373 119.914 -0.240 0.000 2.459 67 V HA 0.761 4.769 4.120 -0.187 0.000 0.295 67 V C -0.089 175.925 176.094 -0.133 0.000 1.029 67 V CA -0.952 61.225 62.300 -0.204 0.000 0.874 67 V CB 1.508 33.206 31.823 -0.208 0.000 0.985 67 V HN 0.831 nan 8.190 nan 0.000 0.438 68 A N 3.670 126.420 122.820 -0.117 0.000 2.515 68 A HA 0.841 5.049 4.320 -0.187 0.000 0.298 68 A C -1.296 176.281 177.584 -0.011 0.000 1.059 68 A CA -0.503 51.517 52.037 -0.028 0.000 0.698 68 A CB 1.219 20.196 19.000 -0.039 0.000 1.289 68 A HN 0.571 nan 8.150 nan 0.000 0.404 69 F N 1.106 121.041 119.950 -0.024 0.000 2.427 69 F HA 0.368 4.348 4.527 -0.912 0.000 0.352 69 F C 1.543 177.377 175.800 0.057 0.000 1.100 69 F CA 0.858 58.871 58.000 0.021 0.000 1.191 69 F CB 1.895 40.892 39.000 -0.004 0.000 1.128 69 F HN 0.618 nan 8.300 nan 0.000 0.533 70 T N 0.650 115.346 114.554 0.237 0.000 3.015 70 T HA 0.036 4.274 4.350 -0.187 0.000 0.250 70 T C 0.563 175.413 174.700 0.250 0.000 1.057 70 T CA 0.398 62.613 62.100 0.192 0.000 1.066 70 T CB 0.070 69.023 68.868 0.141 0.000 0.959 70 T HN 0.427 nan 8.240 nan 0.000 0.488 71 T N 3.322 118.121 114.554 0.409 0.000 2.806 71 T HA 0.356 4.593 4.350 -0.187 0.000 0.290 71 T C 0.267 175.227 174.700 0.433 0.000 0.966 71 T CA -0.648 61.725 62.100 0.455 0.000 1.060 71 T CB 1.063 70.311 68.868 0.634 0.000 0.927 71 T HN 0.155 nan 8.240 nan 0.000 0.485 72 R N 2.303 122.955 120.500 0.253 0.000 2.623 72 R HA 0.507 4.735 4.340 -0.187 0.000 0.271 72 R C -0.305 176.248 176.300 0.422 0.000 1.043 72 R CA -0.051 56.127 56.100 0.130 0.000 1.083 72 R CB 0.448 30.456 30.300 -0.486 0.000 0.974 72 R HN 0.588 nan 8.270 nan 0.000 0.436 73 I N 1.390 122.187 120.570 0.378 0.000 2.842 73 I HA 0.126 4.183 4.170 -0.187 0.000 0.297 73 I C -1.631 174.648 176.117 0.270 0.000 1.380 73 I CA -1.005 60.516 61.300 0.368 0.000 1.018 73 I CB 2.017 39.886 38.000 -0.218 0.000 1.311 73 I HN 0.566 nan 8.210 nan 0.000 0.439 74 Y N 6.465 126.778 120.300 0.022 0.000 2.676 74 Y HA 0.481 4.912 4.550 -0.197 0.000 0.338 74 Y C -0.989 174.799 175.900 -0.187 0.000 1.057 74 Y CA 0.112 57.900 58.100 -0.519 0.000 1.314 74 Y CB -0.097 37.740 38.460 -1.038 0.000 1.164 74 Y HN 0.549 nan 8.280 nan 0.000 0.509 75 H N 6.103 124.897 119.070 -0.460 0.000 2.930 75 H HA 0.370 4.861 4.556 -0.108 0.000 0.371 75 H C -2.229 172.883 175.328 -0.359 0.000 1.169 75 H CA -2.117 53.733 56.048 -0.329 0.000 1.157 75 H CB 2.709 32.269 29.762 -0.337 0.000 1.789 75 H HN 0.248 nan 8.280 nan 0.000 0.547 76 P HA -0.023 nan 4.420 nan 0.000 0.231 76 P C -0.143 177.026 177.300 -0.219 0.000 1.168 76 P CA 0.779 63.635 63.100 -0.406 0.000 0.779 76 P CB 0.659 32.093 31.700 -0.443 0.000 0.844 77 N N 0.020 118.697 118.700 -0.038 0.000 2.238 77 N HA 0.244 4.872 4.740 -0.187 0.000 0.222 77 N C 0.076 175.611 175.510 0.042 0.000 1.133 77 N CA 0.103 53.197 53.050 0.073 0.000 0.854 77 N CB 1.020 39.588 38.487 0.135 0.000 1.041 77 N HN 0.283 nan 8.380 nan 0.000 0.510 78 I N 1.320 121.880 120.570 -0.017 0.000 2.563 78 I HA 0.093 4.150 4.170 -0.187 0.000 0.285 78 I C 0.052 176.106 176.117 -0.105 0.000 1.123 78 I CA -0.743 60.484 61.300 -0.121 0.000 1.059 78 I CB 1.513 39.302 38.000 -0.353 0.000 1.229 78 I HN 0.047 nan 8.210 nan 0.000 0.442 79 N N 3.075 121.739 118.700 -0.060 0.000 2.332 79 N HA 0.116 4.744 4.740 -0.187 0.000 0.285 79 N C 1.161 176.670 175.510 -0.001 0.000 1.292 79 N CA -0.165 52.865 53.050 -0.033 0.000 0.947 79 N CB 0.376 38.852 38.487 -0.017 0.000 1.084 79 N HN 0.513 nan 8.380 nan 0.000 0.529 80 S N -0.772 114.943 115.700 0.026 0.000 2.428 80 S HA -0.077 4.281 4.470 -0.187 0.000 0.230 80 S C 1.086 175.705 174.600 0.031 0.000 1.014 80 S CA 0.436 58.664 58.200 0.046 0.000 0.957 80 S CB -0.523 62.707 63.200 0.051 0.000 0.784 80 S HN 0.522 nan 8.310 nan 0.000 0.499 81 N N 1.626 120.340 118.700 0.023 0.000 2.521 81 N HA 0.133 4.761 4.740 -0.187 0.000 0.188 81 N C 1.347 176.883 175.510 0.043 0.000 1.146 81 N CA 0.842 53.906 53.050 0.024 0.000 0.893 81 N CB 0.023 38.518 38.487 0.013 0.000 0.975 81 N HN 0.710 nan 8.380 nan 0.000 0.451 82 G N 0.313 109.144 108.800 0.051 0.000 2.179 82 G HA2 -0.281 3.566 3.960 -0.187 0.000 0.260 82 G HA3 -0.281 3.566 3.960 -0.187 0.000 0.260 82 G C 0.001 174.964 174.900 0.104 0.000 0.977 82 G CA 0.187 45.353 45.100 0.109 0.000 0.641 82 G HN 0.327 nan 8.290 nan 0.000 0.533 83 S N 0.402 116.125 115.700 0.040 0.000 2.549 83 S HA 0.534 4.891 4.470 -0.187 0.000 0.286 83 S C 0.908 175.518 174.600 0.016 0.000 1.314 83 S CA 0.235 58.447 58.200 0.020 0.000 1.062 83 S CB 1.071 64.270 63.200 -0.002 0.000 0.865 83 S HN 0.440 nan 8.310 nan 0.000 0.498 87 D N 4.150 124.568 120.400 0.029 0.000 2.116 87 D HA -0.272 4.256 4.640 -0.187 0.000 0.193 87 D C 1.720 178.073 176.300 0.088 0.000 0.998 87 D CA 2.342 56.369 54.000 0.046 0.000 0.836 87 D CB -0.544 40.280 40.800 0.040 0.000 0.951 87 D HN 0.755 nan 8.370 nan 0.000 0.449 88 I N -1.960 118.677 120.570 0.113 0.000 2.423 88 I HA -0.151 3.907 4.170 -0.187 0.000 0.254 88 I C 2.068 178.373 176.117 0.313 0.000 1.151 88 I CA 1.041 62.475 61.300 0.224 0.000 1.421 88 I CB -0.528 37.599 38.000 0.212 0.000 1.079 88 I HN -0.071 nan 8.210 nan 0.000 0.431 89 L N -0.130 121.153 121.223 0.100 0.000 2.610 89 L HA 0.085 4.313 4.340 -0.187 0.000 0.232 89 L C 1.810 178.612 176.870 -0.112 0.000 1.149 89 L CA 0.535 55.323 54.840 -0.086 0.000 0.872 89 L CB -0.290 41.702 42.059 -0.112 0.000 0.992 89 L HN 0.338 nan 8.230 nan 0.000 0.447 90 R N -2.781 117.738 120.500 0.031 0.000 3.724 90 R HA 0.193 4.420 4.340 -0.187 0.000 0.097 90 R C 1.900 178.275 176.300 0.126 0.000 0.873 90 R CA 0.327 56.448 56.100 0.035 0.000 0.669 90 R CB -0.480 29.826 30.300 0.008 0.000 0.724 90 R HN -0.247 nan 8.270 nan 0.000 0.357 91 S N 0.985 116.739 115.700 0.091 0.000 2.359 91 S HA -0.171 4.186 4.470 -0.187 0.000 0.224 91 S C 1.344 176.010 174.600 0.111 0.000 1.035 91 S CA 1.612 59.865 58.200 0.089 0.000 1.018 91 S CB -0.169 63.063 63.200 0.054 0.000 0.876 91 S HN 0.198 nan 8.310 nan 0.000 0.448 92 Q N 0.439 120.308 119.800 0.115 0.000 2.239 92 Q HA 0.098 4.325 4.340 -0.187 0.000 0.219 92 Q C -0.541 175.548 176.000 0.149 0.000 0.901 92 Q CA -0.303 55.558 55.803 0.097 0.000 0.949 92 Q CB -0.377 28.401 28.738 0.066 0.000 1.038 92 Q HN 0.578 nan 8.270 nan 0.000 0.458 93 W N 0.248 121.541 121.300 -0.011 0.000 2.251 93 W HA 0.490 5.036 4.660 -0.190 0.000 0.329 93 W C -0.651 175.851 176.519 -0.028 0.000 1.234 93 W CA -0.319 57.016 57.345 -0.015 0.000 1.228 93 W CB 1.219 30.677 29.460 -0.003 0.000 1.135 93 W HN 0.109 nan 8.180 nan 0.000 0.576 94 S N 4.953 120.012 115.700 -1.068 0.000 2.540 94 S HA 0.381 4.739 4.470 -0.187 0.000 0.275 94 S C -2.070 171.881 174.600 -1.082 0.000 1.123 94 S CA -1.352 56.367 58.200 -0.802 0.000 0.907 94 S CB 2.181 65.095 63.200 -0.478 0.000 1.081 94 S HN 0.277 nan 8.310 nan 0.000 0.476 95 P HA 0.055 nan 4.420 nan 0.000 0.221 95 P C 0.892 177.859 177.300 -0.556 0.000 1.145 95 P CA 1.074 63.790 63.100 -0.640 0.000 0.795 95 P CB 0.074 31.392 31.700 -0.635 0.000 0.775 96 A N -1.903 120.633 122.820 -0.474 0.000 2.235 96 A HA 0.054 4.261 4.320 -0.187 0.000 0.208 96 A C 0.719 178.098 177.584 -0.341 0.000 1.172 96 A CA 0.532 52.365 52.037 -0.340 0.000 0.786 96 A CB -0.907 17.939 19.000 -0.257 0.000 0.804 96 A HN 0.073 nan 8.150 nan 0.000 0.479 97 L N 0.060 120.967 121.223 -0.526 0.000 2.416 97 L HA 0.512 4.739 4.340 -0.187 0.000 0.262 97 L C 0.843 177.610 176.870 -0.172 0.000 1.093 97 L CA 0.500 55.072 54.840 -0.446 0.000 0.801 97 L CB 1.492 43.026 42.059 -0.875 0.000 1.191 97 L HN 0.312 nan 8.230 nan 0.000 0.459 98 T N -2.128 112.443 114.554 0.028 0.000 2.906 98 T HA 0.390 4.628 4.350 -0.187 0.000 0.295 98 T C 0.904 175.744 174.700 0.234 0.000 1.075 98 T CA -0.603 61.605 62.100 0.179 0.000 1.005 98 T CB 0.788 69.718 68.868 0.102 0.000 1.136 98 T HN 0.587 nan 8.240 nan 0.000 0.498 99 I N 0.880 121.582 120.570 0.221 0.000 2.614 99 I HA -0.077 3.980 4.170 -0.187 0.000 0.258 99 I C 2.170 178.343 176.117 0.092 0.000 1.189 99 I CA 1.482 62.836 61.300 0.091 0.000 1.462 99 I CB -0.210 37.763 38.000 -0.045 0.000 1.092 99 I HN 0.789 nan 8.210 nan 0.000 0.442 100 S N 1.313 117.082 115.700 0.115 0.000 2.345 100 S HA -0.207 4.151 4.470 -0.187 0.000 0.220 100 S C 2.011 176.654 174.600 0.071 0.000 1.031 100 S CA 1.520 59.778 58.200 0.097 0.000 0.996 100 S CB -0.152 63.104 63.200 0.093 0.000 0.882 100 S HN 0.512 nan 8.310 nan 0.000 0.445 101 K N 0.386 120.829 120.400 0.071 0.000 2.211 101 K HA 0.022 4.229 4.320 -0.187 0.000 0.203 101 K C 1.979 178.619 176.600 0.067 0.000 1.050 101 K CA 1.098 57.418 56.287 0.055 0.000 0.945 101 K CB -0.220 32.302 32.500 0.036 0.000 0.732 101 K HN 0.250 nan 8.250 nan 0.000 0.451 102 V N 1.366 121.337 119.914 0.096 0.000 2.358 102 V HA -0.217 3.791 4.120 -0.187 0.000 0.246 102 V C 2.062 178.170 176.094 0.025 0.000 1.047 102 V CA 1.311 63.661 62.300 0.083 0.000 1.035 102 V CB -0.304 31.562 31.823 0.072 0.000 0.658 102 V HN 0.226 nan 8.190 nan 0.000 0.452 103 L N -0.752 120.482 121.223 0.018 0.000 2.093 103 L HA -0.053 4.174 4.340 -0.187 0.000 0.208 103 L C 2.266 179.137 176.870 0.002 0.000 1.085 103 L CA 1.598 56.436 54.840 -0.004 0.000 0.755 103 L CB -1.139 40.925 42.059 0.009 0.000 0.904 103 L HN 0.216 nan 8.230 nan 0.000 0.435 104 L N -1.133 120.101 121.223 0.019 0.000 2.046 104 L HA -0.182 4.046 4.340 -0.187 0.000 0.208 104 L C 2.499 179.376 176.870 0.012 0.000 1.077 104 L CA 1.405 56.255 54.840 0.018 0.000 0.747 104 L CB -1.274 40.799 42.059 0.024 0.000 0.896 104 L HN 0.273 nan 8.230 nan 0.000 0.432 105 S N -0.127 115.583 115.700 0.017 0.000 2.382 105 S HA -0.100 4.258 4.470 -0.187 0.000 0.228 105 S C 2.007 176.605 174.600 -0.004 0.000 1.027 105 S CA 0.983 59.191 58.200 0.014 0.000 0.991 105 S CB -0.063 63.156 63.200 0.031 0.000 0.823 105 S HN 0.313 nan 8.310 nan 0.000 0.469 106 I N 0.841 121.403 120.570 -0.013 0.000 2.233 106 I HA -0.195 3.863 4.170 -0.187 0.000 0.243 106 I C 2.293 178.378 176.117 -0.053 0.000 1.093 106 I CA 0.731 62.011 61.300 -0.033 0.000 1.380 106 I CB -0.525 37.458 38.000 -0.029 0.000 1.067 106 I HN 0.339 nan 8.210 nan 0.000 0.413 107 C N 0.413 119.693 119.300 -0.033 0.000 2.403 107 C HA -0.168 4.180 4.460 -0.187 0.000 0.277 107 C C 3.184 178.160 174.990 -0.022 0.000 1.248 107 C CA 1.344 60.346 59.018 -0.027 0.000 1.762 107 C CB -1.077 26.663 27.740 0.001 0.000 2.014 107 C HN 0.512 nan 8.230 nan 0.000 0.486 108 S N 0.669 116.363 115.700 -0.011 0.000 2.368 108 S HA -0.127 4.231 4.470 -0.187 0.000 0.224 108 S C 1.714 176.312 174.600 -0.003 0.000 1.029 108 S CA 1.036 59.239 58.200 0.005 0.000 0.988 108 S CB -0.470 62.736 63.200 0.011 0.000 0.838 108 S HN 0.521 nan 8.310 nan 0.000 0.462 109 L N 2.066 123.266 121.223 -0.037 0.000 2.081 109 L HA -0.064 4.164 4.340 -0.187 0.000 0.212 109 L C 1.915 178.739 176.870 -0.076 0.000 1.080 109 L CA 1.527 56.335 54.840 -0.054 0.000 0.754 109 L CB -0.612 41.375 42.059 -0.120 0.000 0.893 109 L HN 0.252 nan 8.230 nan 0.000 0.433 110 L N -1.584 119.531 121.223 -0.180 0.000 2.093 110 L HA -0.253 3.975 4.340 -0.187 0.000 0.208 110 L C 2.491 179.425 176.870 0.108 0.000 1.085 110 L CA 1.542 56.249 54.840 -0.220 0.000 0.755 110 L CB -1.404 40.453 42.059 -0.335 0.000 0.904 110 L HN 0.432 nan 8.230 nan 0.000 0.435 111 C N -1.054 118.302 119.300 0.094 0.000 2.512 111 C HA 0.011 4.358 4.460 -0.187 0.000 0.276 111 C C 0.962 176.029 174.990 0.129 0.000 1.368 111 C CA -0.055 59.048 59.018 0.141 0.000 1.755 111 C CB -0.273 27.526 27.740 0.098 0.000 2.008 111 C HN 0.430 nan 8.230 nan 0.000 0.511 112 D N 0.057 120.513 120.400 0.093 0.000 2.472 112 D HA 0.239 4.767 4.640 -0.187 0.000 0.248 112 D C -2.446 173.866 176.300 0.021 0.000 1.271 112 D CA -0.902 53.137 54.000 0.065 0.000 0.888 112 D CB 1.075 41.909 40.800 0.056 0.000 1.337 112 D HN 0.139 nan 8.370 nan 0.000 0.526 113 P HA 0.157 nan 4.420 nan 0.000 0.272 113 P C -0.501 176.682 177.300 -0.194 0.000 1.240 113 P CA -0.415 62.584 63.100 -0.169 0.000 0.791 113 P CB 0.778 32.084 31.700 -0.655 0.000 0.978 114 N N 1.272 119.882 118.700 -0.150 0.000 2.816 114 N HA 0.181 4.808 4.740 -0.187 0.000 0.236 114 N C -1.548 173.889 175.510 -0.122 0.000 1.076 114 N CA -2.506 50.488 53.050 -0.093 0.000 0.902 114 N CB 0.362 38.826 38.487 -0.039 0.000 1.149 114 N HN 0.150 nan 8.380 nan 0.000 0.506 115 P HA -0.108 nan 4.420 nan 0.000 0.223 115 P C -0.175 177.105 177.300 -0.034 0.000 1.144 115 P CA 1.100 64.156 63.100 -0.072 0.000 0.783 115 P CB 0.291 32.047 31.700 0.094 0.000 0.771 116 D N -0.671 119.715 120.400 -0.023 0.000 2.340 116 D HA -0.008 4.519 4.640 -0.187 0.000 0.220 116 D C -0.237 176.050 176.300 -0.022 0.000 1.039 116 D CA 0.196 54.187 54.000 -0.016 0.000 0.866 116 D CB -0.273 40.523 40.800 -0.007 0.000 0.913 116 D HN 0.194 nan 8.370 nan 0.000 0.523 117 D N 1.474 121.853 120.400 -0.034 0.000 2.772 117 D HA 0.158 4.686 4.640 -0.187 0.000 0.326 117 D C -2.558 173.713 176.300 -0.048 0.000 1.207 117 D CA -1.097 52.884 54.000 -0.032 0.000 0.777 117 D CB 1.507 42.293 40.800 -0.023 0.000 1.169 117 D HN 0.047 nan 8.370 nan 0.000 0.506 118 P HA 0.054 nan 4.420 nan 0.000 0.282 118 P C 0.238 177.503 177.300 -0.057 0.000 1.262 118 P CA -0.519 62.538 63.100 -0.073 0.000 0.773 118 P CB 2.081 33.740 31.700 -0.068 0.000 0.879 119 L N 4.613 125.797 121.223 -0.066 0.000 2.477 119 L HA 0.144 4.371 4.340 -0.187 0.000 0.220 119 L C 0.430 177.266 176.870 -0.056 0.000 1.106 119 L CA 0.931 55.741 54.840 -0.050 0.000 0.851 119 L CB 0.484 42.516 42.059 -0.045 0.000 0.994 119 L HN 0.113 nan 8.230 nan 0.000 0.462 120 V N 0.437 120.301 119.914 -0.083 0.000 2.454 120 V HA 0.264 4.272 4.120 -0.187 0.000 0.267 120 V C -1.591 174.450 176.094 -0.089 0.000 0.993 120 V CA -0.942 61.306 62.300 -0.087 0.000 0.836 120 V CB 1.023 32.767 31.823 -0.132 0.000 1.055 120 V HN -0.015 nan 8.190 nan 0.000 0.452 121 P HA -0.274 nan 4.420 nan 0.000 0.222 121 P C 1.713 178.995 177.300 -0.031 0.000 1.159 121 P CA 1.657 64.735 63.100 -0.037 0.000 0.920 121 P CB 0.500 32.189 31.700 -0.018 0.000 0.793 122 E N -0.544 119.643 120.200 -0.022 0.000 2.085 122 E HA -0.168 4.069 4.350 -0.187 0.000 0.194 122 E C 1.862 178.455 176.600 -0.011 0.000 0.994 122 E CA 1.291 57.692 56.400 0.001 0.000 0.801 122 E CB -1.052 28.663 29.700 0.025 0.000 0.743 122 E HN 0.201 nan 8.360 nan 0.000 0.453 123 I N 0.094 120.603 120.570 -0.101 0.000 2.315 123 I HA -0.216 3.841 4.170 -0.187 0.000 0.248 123 I C 2.311 178.404 176.117 -0.041 0.000 1.117 123 I CA 0.930 62.115 61.300 -0.191 0.000 1.404 123 I CB -0.428 37.256 38.000 -0.527 0.000 1.071 123 I HN 0.163 nan 8.210 nan 0.000 0.419 124 A N 0.739 123.517 122.820 -0.071 0.000 1.969 124 A HA -0.201 4.007 4.320 -0.187 0.000 0.218 124 A C 2.481 180.091 177.584 0.044 0.000 1.169 124 A CA 1.314 53.328 52.037 -0.039 0.000 0.635 124 A CB -0.524 18.437 19.000 -0.064 0.000 0.810 124 A HN 0.324 nan 8.150 nan 0.000 0.445 125 R N -0.191 120.331 120.500 0.037 0.000 2.056 125 R HA -0.057 4.171 4.340 -0.187 0.000 0.227 125 R C 1.886 178.227 176.300 0.069 0.000 1.149 125 R CA 1.518 57.644 56.100 0.042 0.000 0.937 125 R CB -0.369 29.950 30.300 0.030 0.000 0.835 125 R HN 0.409 nan 8.270 nan 0.000 0.430 126 I N 0.942 121.578 120.570 0.110 0.000 2.300 126 I HA -0.316 3.741 4.170 -0.187 0.000 0.252 126 I C 2.242 178.463 176.117 0.174 0.000 1.119 126 I CA 1.400 62.792 61.300 0.153 0.000 1.384 126 I CB -1.198 36.940 38.000 0.229 0.000 1.062 126 I HN 0.317 nan 8.210 nan 0.000 0.426 127 Y N 1.847 122.167 120.300 0.032 0.000 2.263 127 Y HA -0.152 4.294 4.550 -0.174 0.000 0.292 127 Y C 2.512 178.299 175.900 -0.189 0.000 1.130 127 Y CA 1.632 59.597 58.100 -0.225 0.000 1.179 127 Y CB -0.080 38.084 38.460 -0.493 0.000 0.998 127 Y HN 0.046 nan 8.280 nan 0.000 0.532 128 K N -1.090 119.236 120.400 -0.124 0.000 2.137 128 K HA -0.039 4.169 4.320 -0.187 0.000 0.202 128 K C 1.895 178.408 176.600 -0.145 0.000 1.052 128 K CA 1.602 57.788 56.287 -0.168 0.000 0.961 128 K CB -0.021 32.452 32.500 -0.045 0.000 0.741 128 K HN 0.444 nan 8.250 nan 0.000 0.452 129 T N -2.376 112.130 114.554 -0.081 0.000 3.015 129 T HA 0.023 4.261 4.350 -0.187 0.000 0.250 129 T C 0.500 175.170 174.700 -0.051 0.000 1.057 129 T CA 0.237 62.303 62.100 -0.056 0.000 1.066 129 T CB 0.345 69.201 68.868 -0.021 0.000 0.959 129 T HN -0.151 nan 8.240 nan 0.000 0.488 130 D N 0.448 120.823 120.400 -0.041 0.000 2.714 130 D HA 0.332 4.860 4.640 -0.187 0.000 0.264 130 D C 0.927 177.229 176.300 0.002 0.000 1.231 130 D CA -0.403 53.589 54.000 -0.015 0.000 0.802 130 D CB 0.637 41.452 40.800 0.024 0.000 1.319 130 D HN 0.074 nan 8.370 nan 0.000 0.528 131 R N 0.711 121.153 120.500 -0.096 0.000 2.091 131 R HA -0.168 4.059 4.340 -0.187 0.000 0.238 131 R C 1.964 178.293 176.300 0.047 0.000 1.136 131 R CA 1.985 58.013 56.100 -0.119 0.000 0.959 131 R CB 0.211 30.340 30.300 -0.286 0.000 0.856 131 R HN 0.468 nan 8.270 nan 0.000 0.437 132 E N 0.681 120.890 120.200 0.016 0.000 2.085 132 E HA -0.247 3.990 4.350 -0.187 0.000 0.194 132 E C 1.390 178.026 176.600 0.060 0.000 0.994 132 E CA 1.496 57.917 56.400 0.034 0.000 0.801 132 E CB -0.040 29.665 29.700 0.009 0.000 0.743 132 E HN 0.270 nan 8.360 nan 0.000 0.453 133 K N -0.438 120.001 120.400 0.065 0.000 2.155 133 K HA -0.138 4.069 4.320 -0.187 0.000 0.203 133 K C 2.132 178.781 176.600 0.081 0.000 1.052 133 K CA 1.086 57.404 56.287 0.053 0.000 0.948 133 K CB -0.331 32.197 32.500 0.046 0.000 0.728 133 K HN 0.251 nan 8.250 nan 0.000 0.448 134 Y N 3.165 123.484 120.300 0.033 0.000 2.128 134 Y HA -0.232 4.198 4.550 -0.200 0.000 0.284 134 Y C 1.769 177.699 175.900 0.049 0.000 1.154 134 Y CA 1.539 59.702 58.100 0.104 0.000 1.149 134 Y CB -0.276 38.282 38.460 0.164 0.000 0.976 134 Y HN 0.074 nan 8.280 nan 0.000 0.505 135 N N 0.449 119.298 118.700 0.249 0.000 2.166 135 N HA -0.153 4.474 4.740 -0.187 0.000 0.186 135 N C 1.906 177.381 175.510 -0.059 0.000 1.019 135 N CA 1.501 54.608 53.050 0.096 0.000 0.856 135 N CB -0.374 38.180 38.487 0.112 0.000 0.993 135 N HN 0.479 nan 8.380 nan 0.000 0.426 136 R N 0.725 121.197 120.500 -0.047 0.000 2.073 136 R HA 0.035 4.263 4.340 -0.187 0.000 0.234 136 R C 2.351 178.567 176.300 -0.141 0.000 1.134 136 R CA 0.932 56.990 56.100 -0.070 0.000 0.952 136 R CB -0.327 29.948 30.300 -0.043 0.000 0.850 136 R HN 0.239 nan 8.270 nan 0.000 0.433 137 I N 0.532 120.950 120.570 -0.253 0.000 2.252 137 I HA -0.227 3.831 4.170 -0.187 0.000 0.245 137 I C 2.646 178.435 176.117 -0.547 0.000 1.102 137 I CA 1.171 62.191 61.300 -0.466 0.000 1.385 137 I CB -0.519 36.954 38.000 -0.878 0.000 1.064 137 I HN 0.179 nan 8.210 nan 0.000 0.414 138 A N 0.975 123.476 122.820 -0.532 0.000 1.940 138 A HA -0.249 3.958 4.320 -0.187 0.000 0.219 138 A C 2.501 179.963 177.584 -0.203 0.000 1.176 138 A CA 1.740 53.536 52.037 -0.401 0.000 0.631 138 A CB -0.674 17.972 19.000 -0.589 0.000 0.814 138 A HN 0.378 nan 8.150 nan 0.000 0.446 139 R N -0.043 120.358 120.500 -0.165 0.000 2.092 139 R HA -0.128 4.100 4.340 -0.187 0.000 0.231 139 R C 1.855 178.170 176.300 0.024 0.000 1.119 139 R CA 1.659 57.727 56.100 -0.054 0.000 0.970 139 R CB -0.281 29.989 30.300 -0.050 0.000 0.864 139 R HN 0.699 nan 8.270 nan 0.000 0.440 140 E N -0.457 119.756 120.200 0.022 0.000 2.031 140 E HA -0.205 4.032 4.350 -0.187 0.000 0.193 140 E C 1.731 178.415 176.600 0.140 0.000 0.994 140 E CA 1.463 57.902 56.400 0.064 0.000 0.800 140 E CB -0.239 29.501 29.700 0.067 0.000 0.752 140 E HN 0.395 nan 8.360 nan 0.000 0.447 141 W N 1.104 122.360 121.300 -0.074 0.000 2.364 141 W HA -0.116 4.423 4.660 -0.203 0.000 0.281 141 W C 2.360 178.954 176.519 0.124 0.000 1.219 141 W CA 1.256 58.630 57.345 0.048 0.000 1.220 141 W CB -0.878 28.751 29.460 0.282 0.000 1.127 141 W HN 0.037 nan 8.180 nan 0.000 0.556 142 T N -0.322 114.452 114.554 0.368 0.000 2.915 142 T HA -0.181 4.057 4.350 -0.187 0.000 0.269 142 T C 1.753 176.525 174.700 0.122 0.000 1.071 142 T CA 1.221 63.510 62.100 0.315 0.000 1.132 142 T CB -0.110 68.933 68.868 0.292 0.000 0.878 142 T HN 0.193 nan 8.240 nan 0.000 0.479 143 Q N 0.495 120.319 119.800 0.040 0.000 2.163 143 Q HA 0.096 4.323 4.340 -0.187 0.000 0.198 143 Q C 2.192 178.117 176.000 -0.125 0.000 0.954 143 Q CA 0.866 56.648 55.803 -0.035 0.000 0.851 143 Q CB 0.005 28.718 28.738 -0.043 0.000 0.928 143 Q HN 0.440 nan 8.270 nan 0.000 0.459 144 K N -0.674 119.552 120.400 -0.289 0.000 2.243 144 K HA -0.057 4.150 4.320 -0.187 0.000 0.201 144 K C 0.916 177.168 176.600 -0.580 0.000 1.051 144 K CA 0.843 56.783 56.287 -0.579 0.000 0.970 144 K CB 0.395 32.254 32.500 -1.068 0.000 0.755 144 K HN 0.163 nan 8.250 nan 0.000 0.465 145 Y N -2.409 117.919 120.300 0.047 0.000 2.494 145 Y HA 0.310 4.742 4.550 -0.197 0.000 0.271 145 Y C 1.565 177.511 175.900 0.077 0.000 1.113 145 Y CA -0.194 57.950 58.100 0.074 0.000 1.240 145 Y CB 0.243 38.782 38.460 0.132 0.000 1.268 145 Y HN -0.084 nan 8.280 nan 0.000 0.510 146 A N -0.388 122.532 122.820 0.167 0.000 2.252 146 A HA 0.349 4.557 4.320 -0.187 0.000 0.213 146 A C 0.911 178.445 177.584 -0.084 0.000 1.188 146 A CA 0.145 52.138 52.037 -0.073 0.000 0.863 146 A CB -0.055 18.693 19.000 -0.420 0.000 0.893 146 A HN 0.162 nan 8.150 nan 0.000 0.495 147 M N 0.000 119.590 119.600 -0.017 0.000 2.572 147 M HA 0.000 4.368 4.480 -0.187 0.000 0.227 147 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 147 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411