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 3fv5_1_B DATA FIRST_RESID 15 DATA SEQUENCE GLEPVRRRPG MYTDTTRPNH LGQEVIDNSV DEALAGHAKR VDVILHADQS DATA SEQUENCE LEVIDDGRGM PVDIHPEEGV PAVELILCRL XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE GISVVNALSK RVEVNVRRDG QVYNIAFENG EKVQDLQVVG TCGKRNTGTS DATA SEQUENCE VHFWPDETFF DSPRFSVSRL THVLKAKAVL CPGVEITFKD EINNTEQRWC DATA SEQUENCE Y 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 15 G C 0.000 174.850 174.900 -0.084 0.000 0.946 15 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 16 L N 0.336 121.503 121.223 -0.093 0.000 2.640 16 L HA 0.196 4.535 4.340 -0.001 0.000 0.230 16 L C 2.266 179.046 176.870 -0.149 0.000 1.123 16 L CA -0.067 54.682 54.840 -0.151 0.000 0.900 16 L CB 0.258 42.235 42.059 -0.137 0.000 1.146 16 L HN 0.527 nan 8.230 nan 0.000 0.484 17 E N 1.449 121.597 120.200 -0.087 0.000 2.085 17 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 17 E C -0.540 176.014 176.600 -0.078 0.000 0.994 17 E CA 1.443 57.807 56.400 -0.061 0.000 0.801 17 E CB -0.915 28.771 29.700 -0.024 0.000 0.743 17 E HN 0.339 nan 8.360 nan 0.000 0.453 18 P HA -0.079 nan 4.420 nan 0.000 0.218 18 P C 1.694 178.932 177.300 -0.102 0.000 1.149 18 P CA 0.867 63.941 63.100 -0.042 0.000 0.817 18 P CB 0.001 31.708 31.700 0.012 0.000 0.785 19 V N 0.824 120.518 119.914 -0.366 0.000 2.358 19 V HA -0.173 3.946 4.120 -0.001 0.000 0.246 19 V C 2.724 178.597 176.094 -0.368 0.000 1.047 19 V CA 1.752 63.683 62.300 -0.615 0.000 1.035 19 V CB -1.186 30.152 31.823 -0.808 0.000 0.658 19 V HN 0.067 nan 8.190 nan 0.000 0.452 20 R N -0.344 119.963 120.500 -0.320 0.000 2.148 20 R HA -0.064 4.275 4.340 -0.001 0.000 0.227 20 R C 2.502 178.740 176.300 -0.104 0.000 1.103 20 R CA 1.075 56.974 56.100 -0.334 0.000 0.983 20 R CB -0.243 29.991 30.300 -0.110 0.000 0.874 20 R HN 0.444 nan 8.270 nan 0.000 0.451 21 R N 0.053 120.527 120.500 -0.043 0.000 2.093 21 R HA 0.069 4.408 4.340 -0.001 0.000 0.224 21 R C 0.501 176.820 176.300 0.031 0.000 1.101 21 R CA 0.959 57.073 56.100 0.025 0.000 0.979 21 R CB 0.329 30.644 30.300 0.025 0.000 0.877 21 R HN -0.014 nan 8.270 nan 0.000 0.441 22 R N 0.083 120.604 120.500 0.035 0.000 2.644 22 R HA 0.174 4.513 4.340 -0.001 0.000 0.271 22 R C -2.212 174.142 176.300 0.089 0.000 1.687 22 R CA -1.239 54.895 56.100 0.056 0.000 1.655 22 R CB 1.447 31.789 30.300 0.069 0.000 1.285 22 R HN 0.081 nan 8.270 nan 0.000 0.643 23 P HA -0.154 nan 4.420 nan 0.000 0.219 23 P C 1.267 178.569 177.300 0.003 0.000 1.146 23 P CA 1.297 64.346 63.100 -0.086 0.000 0.808 23 P CB 0.310 31.808 31.700 -0.336 0.000 0.779 24 G N -0.601 108.183 108.800 -0.026 0.000 2.559 24 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.216 24 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.216 24 G C 1.353 176.207 174.900 -0.078 0.000 1.126 24 G CA 0.298 45.371 45.100 -0.045 0.000 0.778 24 G HN 0.136 nan 8.290 nan 0.000 0.543 25 M N -0.713 118.825 119.600 -0.104 0.000 2.595 25 M HA 0.267 4.746 4.480 -0.001 0.000 0.248 25 M C 0.974 176.954 176.300 -0.532 0.000 1.119 25 M CA 0.498 55.602 55.300 -0.328 0.000 1.079 25 M CB -0.309 32.028 32.600 -0.439 0.000 1.472 25 M HN 0.394 nan 8.290 nan 0.000 0.501 26 Y N -1.550 118.712 120.300 -0.063 0.000 2.423 26 Y HA 0.255 4.804 4.550 -0.001 0.000 0.257 26 Y C 1.091 177.000 175.900 0.016 0.000 1.087 26 Y CA -0.140 57.940 58.100 -0.033 0.000 1.258 26 Y CB 0.879 39.307 38.460 -0.053 0.000 1.237 26 Y HN 0.056 nan 8.280 nan 0.000 0.517 27 T N -0.960 113.653 114.554 0.099 0.000 2.739 27 T HA 0.201 4.550 4.350 -0.001 0.000 0.303 27 T C -2.153 172.515 174.700 -0.052 0.000 1.389 27 T CA -0.745 61.407 62.100 0.086 0.000 1.001 27 T CB 1.383 70.452 68.868 0.335 0.000 1.436 27 T HN -0.047 nan 8.240 nan 0.000 0.500 28 D N 1.072 121.415 120.400 -0.095 0.000 2.336 28 D HA 0.255 4.895 4.640 -0.001 0.000 0.249 28 D C 1.364 177.768 176.300 0.173 0.000 1.213 28 D CA -0.019 53.976 54.000 -0.008 0.000 0.870 28 D CB 1.020 41.802 40.800 -0.031 0.000 1.076 28 D HN 0.556 nan 8.370 nan 0.000 0.483 29 T N -0.044 114.575 114.554 0.108 0.000 3.169 29 T HA -0.003 4.347 4.350 -0.001 0.000 0.250 29 T C 1.542 176.387 174.700 0.241 0.000 1.111 29 T CA 0.022 62.202 62.100 0.133 0.000 1.010 29 T CB -0.121 68.706 68.868 -0.068 0.000 0.984 29 T HN 0.258 nan 8.240 nan 0.000 0.537 30 T N 2.381 117.046 114.554 0.184 0.000 2.708 30 T HA -0.003 4.346 4.350 -0.001 0.000 0.266 30 T C 0.913 175.716 174.700 0.171 0.000 1.037 30 T CA 1.088 63.273 62.100 0.141 0.000 1.146 30 T CB -0.138 68.780 68.868 0.084 0.000 0.865 30 T HN 0.746 nan 8.240 nan 0.000 0.435 31 R N -0.448 120.153 120.500 0.168 0.000 2.741 31 R HA 0.297 4.636 4.340 -0.001 0.000 0.274 31 R C -3.008 173.119 176.300 -0.289 0.000 1.029 31 R CA -1.606 54.462 56.100 -0.054 0.000 0.880 31 R CB 0.304 30.531 30.300 -0.121 0.000 1.264 31 R HN -0.220 nan 8.270 nan 0.000 0.465 32 P HA 0.008 nan 4.420 nan 0.000 0.253 32 P C -0.133 176.976 177.300 -0.319 0.000 1.281 32 P CA 0.287 62.843 63.100 -0.908 0.000 0.792 32 P CB -0.042 30.881 31.700 -1.294 0.000 1.193 33 N N 0.117 118.733 118.700 -0.139 0.000 2.094 33 N HA -0.214 4.526 4.740 -0.001 0.000 0.191 33 N C 1.837 177.484 175.510 0.228 0.000 1.023 33 N CA 1.123 54.291 53.050 0.197 0.000 0.857 33 N CB -0.686 37.897 38.487 0.160 0.000 1.013 33 N HN 0.418 nan 8.380 nan 0.000 0.426 34 H N 0.766 119.897 119.070 0.101 0.000 2.387 34 H HA -0.079 4.476 4.556 -0.001 0.000 0.299 34 H C 1.960 177.350 175.328 0.104 0.000 1.090 34 H CA 0.850 56.956 56.048 0.097 0.000 1.332 34 H CB 0.220 30.038 29.762 0.093 0.000 1.386 34 H HN 0.055 nan 8.280 nan 0.000 0.516 35 L N 0.629 121.906 121.223 0.090 0.000 2.012 35 L HA -0.100 4.240 4.340 -0.001 0.000 0.210 35 L C 3.027 179.908 176.870 0.017 0.000 1.073 35 L CA 1.837 56.664 54.840 -0.022 0.000 0.748 35 L CB -1.236 40.869 42.059 0.076 0.000 0.891 35 L HN 0.405 nan 8.230 nan 0.000 0.431 36 G N -1.713 107.294 108.800 0.346 0.000 2.440 36 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.218 36 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.218 36 G C 1.500 176.459 174.900 0.097 0.000 1.154 36 G CA 0.624 45.948 45.100 0.373 0.000 0.767 36 G HN 0.466 nan 8.290 nan 0.000 0.552 37 Q N 0.021 119.834 119.800 0.021 0.000 2.124 37 Q HA -0.079 4.260 4.340 -0.001 0.000 0.202 37 Q C 2.480 178.416 176.000 -0.108 0.000 0.977 37 Q CA 1.249 57.023 55.803 -0.049 0.000 0.850 37 Q CB -0.110 28.607 28.738 -0.035 0.000 0.901 37 Q HN 0.611 nan 8.270 nan 0.000 0.429 38 E N 0.003 120.084 120.200 -0.200 0.000 2.051 38 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 38 E C 2.126 178.655 176.600 -0.118 0.000 0.991 38 E CA 1.439 57.722 56.400 -0.195 0.000 0.799 38 E CB 0.031 29.570 29.700 -0.267 0.000 0.748 38 E HN 0.163 nan 8.360 nan 0.000 0.449 39 V N 1.586 121.440 119.914 -0.100 0.000 2.307 39 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 39 V C 2.318 178.405 176.094 -0.012 0.000 1.045 39 V CA 1.425 63.698 62.300 -0.045 0.000 1.024 39 V CB -0.433 31.404 31.823 0.024 0.000 0.651 39 V HN 0.233 nan 8.190 nan 0.000 0.449 40 I N 0.346 120.912 120.570 -0.007 0.000 2.208 40 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 40 I C 2.328 178.430 176.117 -0.026 0.000 1.097 40 I CA 1.727 63.017 61.300 -0.017 0.000 1.363 40 I CB -0.533 37.444 38.000 -0.039 0.000 1.051 40 I HN 0.316 nan 8.210 nan 0.000 0.413 41 D N 0.740 121.117 120.400 -0.039 0.000 2.149 41 D HA -0.180 4.459 4.640 -0.001 0.000 0.198 41 D C 1.922 178.209 176.300 -0.022 0.000 0.990 41 D CA 1.140 55.119 54.000 -0.035 0.000 0.839 41 D CB -0.462 40.311 40.800 -0.044 0.000 0.948 41 D HN 0.372 nan 8.370 nan 0.000 0.460 42 N N 0.073 118.760 118.700 -0.023 0.000 2.188 42 N HA -0.069 4.670 4.740 -0.001 0.000 0.184 42 N C 1.830 177.343 175.510 0.005 0.000 1.018 42 N CA 0.592 53.636 53.050 -0.011 0.000 0.858 42 N CB -0.046 38.430 38.487 -0.018 0.000 0.989 42 N HN 0.010 nan 8.380 nan 0.000 0.426 43 S N 0.563 116.268 115.700 0.008 0.000 2.368 43 S HA -0.035 4.434 4.470 -0.001 0.000 0.224 43 S C 2.222 176.835 174.600 0.021 0.000 1.029 43 S CA 0.538 58.750 58.200 0.020 0.000 0.988 43 S CB -0.049 63.164 63.200 0.022 0.000 0.838 43 S HN 0.072 nan 8.310 nan 0.000 0.462 44 V N 2.237 122.155 119.914 0.007 0.000 2.490 44 V HA -0.157 3.962 4.120 -0.001 0.000 0.250 44 V C 1.983 178.083 176.094 0.010 0.000 1.061 44 V CA 1.606 63.908 62.300 0.003 0.000 1.064 44 V CB -0.655 31.159 31.823 -0.015 0.000 0.670 44 V HN 0.380 nan 8.190 nan 0.000 0.461 45 D N -0.289 120.118 120.400 0.012 0.000 2.117 45 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 45 D C 2.289 178.617 176.300 0.046 0.000 0.987 45 D CA 0.934 54.946 54.000 0.020 0.000 0.829 45 D CB -0.144 40.666 40.800 0.017 0.000 0.961 45 D HN 0.332 nan 8.370 nan 0.000 0.460 46 E N 0.456 120.692 120.200 0.060 0.000 2.110 46 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 46 E C 1.964 178.622 176.600 0.097 0.000 0.988 46 E CA 0.736 57.202 56.400 0.109 0.000 0.804 46 E CB -0.135 29.620 29.700 0.092 0.000 0.745 46 E HN 0.220 nan 8.360 nan 0.000 0.458 47 A N 0.600 123.451 122.820 0.051 0.000 1.897 47 A HA -0.070 4.249 4.320 -0.001 0.000 0.215 47 A C 2.366 179.948 177.584 -0.003 0.000 1.181 47 A CA 0.754 52.808 52.037 0.028 0.000 0.620 47 A CB -0.588 18.428 19.000 0.027 0.000 0.821 47 A HN 0.207 nan 8.150 nan 0.000 0.443 48 L N -0.686 120.537 121.223 -0.001 0.000 2.131 48 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 48 L C 2.781 179.626 176.870 -0.041 0.000 1.092 48 L CA 0.937 55.767 54.840 -0.016 0.000 0.759 48 L CB -0.342 41.713 42.059 -0.008 0.000 0.903 48 L HN 0.430 nan 8.230 nan 0.000 0.435 49 A N -0.584 122.213 122.820 -0.038 0.000 2.235 49 A HA 0.247 4.566 4.320 -0.001 0.000 0.208 49 A C 1.711 179.067 177.584 -0.381 0.000 1.172 49 A CA 0.804 52.781 52.037 -0.101 0.000 0.786 49 A CB -0.426 18.622 19.000 0.080 0.000 0.804 49 A HN 0.531 nan 8.150 nan 0.000 0.479 50 G N -1.913 106.719 108.800 -0.279 0.000 2.141 50 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.231 50 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.231 50 G C 0.572 175.279 174.900 -0.321 0.000 0.984 50 G CA 0.503 45.427 45.100 -0.294 0.000 0.660 50 G HN 0.624 nan 8.290 nan 0.000 0.525 51 H N -0.518 118.561 119.070 0.016 0.000 2.615 51 H HA 0.521 5.077 4.556 -0.001 0.000 0.275 51 H C 1.673 177.013 175.328 0.020 0.000 0.981 51 H CA 0.963 57.021 56.048 0.018 0.000 1.252 51 H CB 0.490 30.262 29.762 0.017 0.000 1.447 51 H HN 0.725 nan 8.280 nan 0.000 0.498 52 A N 1.316 124.210 122.820 0.124 0.000 2.305 52 A HA 0.387 4.706 4.320 -0.001 0.000 0.322 52 A C 0.719 178.335 177.584 0.054 0.000 1.187 52 A CA -0.469 51.617 52.037 0.083 0.000 0.825 52 A CB 1.248 20.293 19.000 0.075 0.000 1.164 52 A HN 0.200 nan 8.150 nan 0.000 0.498 53 K N 0.363 120.793 120.400 0.050 0.000 2.360 53 K HA 0.152 4.472 4.320 -0.001 0.000 0.196 53 K C 0.428 177.055 176.600 0.045 0.000 1.049 53 K CA 0.313 56.624 56.287 0.041 0.000 1.049 53 K CB 0.691 33.213 32.500 0.036 0.000 0.881 53 K HN 0.682 nan 8.250 nan 0.000 0.542 54 R N 0.832 121.361 120.500 0.048 0.000 2.584 54 R HA 0.321 4.660 4.340 -0.001 0.000 0.276 54 R C -1.881 174.451 176.300 0.054 0.000 1.046 54 R CA -0.436 55.695 56.100 0.052 0.000 0.906 54 R CB 2.001 32.328 30.300 0.045 0.000 1.215 54 R HN -0.193 nan 8.270 nan 0.000 0.449 55 V N 4.116 124.068 119.914 0.062 0.000 2.443 55 V HA 0.365 4.485 4.120 -0.001 0.000 0.293 55 V C -0.955 175.182 176.094 0.071 0.000 1.021 55 V CA -0.795 61.539 62.300 0.058 0.000 0.848 55 V CB 1.771 33.623 31.823 0.048 0.000 0.998 55 V HN 0.749 nan 8.190 nan 0.000 0.424 56 D N 3.719 124.154 120.400 0.058 0.000 2.217 56 D HA 0.553 5.193 4.640 -0.001 0.000 0.243 56 D C -0.699 175.633 176.300 0.053 0.000 1.054 56 D CA -0.178 53.859 54.000 0.061 0.000 0.838 56 D CB 2.845 43.665 40.800 0.033 0.000 1.162 56 D HN 0.252 nan 8.370 nan 0.000 0.472 57 V N 3.249 123.221 119.914 0.096 0.000 2.495 57 V HA 0.474 4.594 4.120 -0.001 0.000 0.298 57 V C 0.140 176.301 176.094 0.112 0.000 1.031 57 V CA -0.710 61.642 62.300 0.087 0.000 0.871 57 V CB 1.864 33.741 31.823 0.089 0.000 0.988 57 V HN 0.391 nan 8.190 nan 0.000 0.432 58 I N 5.383 125.927 120.570 -0.044 0.000 2.439 58 I HA 0.366 4.536 4.170 -0.001 0.000 0.285 58 I C -0.919 175.052 176.117 -0.243 0.000 1.021 58 I CA -0.719 60.461 61.300 -0.202 0.000 1.091 58 I CB 1.933 39.705 38.000 -0.379 0.000 1.242 58 I HN 0.399 nan 8.210 nan 0.000 0.439 59 L N 7.506 128.615 121.223 -0.190 0.000 2.261 59 L HA 0.378 4.717 4.340 -0.001 0.000 0.289 59 L C -0.058 176.666 176.870 -0.244 0.000 1.059 59 L CA 0.216 54.941 54.840 -0.190 0.000 0.816 59 L CB -0.100 41.946 42.059 -0.021 0.000 1.191 59 L HN 0.452 nan 8.230 nan 0.000 0.431 60 H N 3.562 122.514 119.070 -0.197 0.000 2.546 60 H HA 0.253 4.808 4.556 -0.001 0.000 0.365 60 H C 0.891 176.192 175.328 -0.045 0.000 1.220 60 H CA 0.081 56.062 56.048 -0.112 0.000 1.386 60 H CB 1.400 31.111 29.762 -0.085 0.000 1.510 60 H HN 0.815 nan 8.280 nan 0.000 0.591 61 A N 1.603 124.492 122.820 0.115 0.000 1.972 61 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 61 A C 1.452 179.104 177.584 0.113 0.000 1.169 61 A CA 1.712 53.799 52.037 0.083 0.000 0.635 61 A CB -0.420 18.622 19.000 0.071 0.000 0.810 61 A HN 0.772 nan 8.150 nan 0.000 0.446 62 D N -1.623 118.872 120.400 0.159 0.000 2.324 62 D HA 0.012 4.652 4.640 -0.001 0.000 0.235 62 D C 0.381 176.780 176.300 0.164 0.000 1.095 62 D CA 0.361 54.466 54.000 0.176 0.000 0.871 62 D CB -0.292 40.662 40.800 0.257 0.000 0.906 62 D HN 0.333 nan 8.370 nan 0.000 0.522 63 Q N -0.750 119.129 119.800 0.132 0.000 2.460 63 Q HA -0.181 4.159 4.340 -0.001 0.000 0.248 63 Q C -0.264 175.806 176.000 0.117 0.000 0.847 63 Q CA 1.106 57.004 55.803 0.159 0.000 1.214 63 Q CB -2.705 26.141 28.738 0.180 0.000 1.523 63 Q HN 0.672 nan 8.270 nan 0.000 0.602 64 S N -0.439 115.205 115.700 -0.093 0.000 2.617 64 S HA 0.674 5.144 4.470 -0.001 0.000 0.269 64 S C 0.052 174.374 174.600 -0.464 0.000 1.292 64 S CA -0.912 57.011 58.200 -0.462 0.000 1.010 64 S CB 2.135 64.572 63.200 -1.272 0.000 0.944 64 S HN 0.266 nan 8.310 nan 0.000 0.536 65 L N 0.851 121.594 121.223 -0.800 0.000 2.365 65 L HA 0.620 4.960 4.340 -0.001 0.000 0.273 65 L C -0.549 175.938 176.870 -0.639 0.000 1.000 65 L CA -0.310 54.055 54.840 -0.792 0.000 0.819 65 L CB 1.837 43.241 42.059 -1.091 0.000 1.284 65 L HN 0.987 nan 8.230 nan 0.000 0.418 66 E N 3.510 123.451 120.200 -0.432 0.000 2.199 66 E HA 0.641 4.991 4.350 -0.001 0.000 0.265 66 E C -1.910 174.615 176.600 -0.125 0.000 0.882 66 E CA -0.717 55.479 56.400 -0.340 0.000 0.759 66 E CB 1.862 31.263 29.700 -0.498 0.000 1.148 66 E HN 0.452 nan 8.360 nan 0.000 0.412 67 V N 5.999 125.906 119.914 -0.012 0.000 2.540 67 V HA 0.515 4.635 4.120 -0.001 0.000 0.302 67 V C -0.234 175.882 176.094 0.037 0.000 1.035 67 V CA -0.640 61.674 62.300 0.023 0.000 0.873 67 V CB 1.509 33.368 31.823 0.060 0.000 0.992 67 V HN 0.647 nan 8.190 nan 0.000 0.428 68 I N 4.156 124.745 120.570 0.032 0.000 2.533 68 I HA 0.539 4.708 4.170 -0.001 0.000 0.290 68 I C -1.187 174.955 176.117 0.042 0.000 1.056 68 I CA -0.513 60.812 61.300 0.040 0.000 1.057 68 I CB 2.329 40.349 38.000 0.033 0.000 1.240 68 I HN 0.823 nan 8.210 nan 0.000 0.423 69 D N 2.801 123.229 120.400 0.047 0.000 2.419 69 D HA 0.360 4.999 4.640 -0.001 0.000 0.234 69 D C -0.607 175.723 176.300 0.049 0.000 1.014 69 D CA -0.675 53.354 54.000 0.047 0.000 0.919 69 D CB 1.530 42.359 40.800 0.047 0.000 1.366 69 D HN 0.489 nan 8.370 nan 0.000 0.490 70 D N 0.058 120.488 120.400 0.051 0.000 2.738 70 D HA 0.247 4.886 4.640 -0.001 0.000 0.246 70 D C 0.828 177.163 176.300 0.059 0.000 1.270 70 D CA -0.651 53.379 54.000 0.051 0.000 0.833 70 D CB -0.042 40.785 40.800 0.046 0.000 1.040 70 D HN 0.454 nan 8.370 nan 0.000 0.487 71 G N 0.458 109.296 108.800 0.062 0.000 2.514 71 G HA2 0.059 4.019 3.960 -0.001 0.000 0.245 71 G HA3 0.059 4.019 3.960 -0.001 0.000 0.245 71 G C 0.906 175.831 174.900 0.041 0.000 1.488 71 G CA -0.729 44.416 45.100 0.075 0.000 1.063 71 G HN 0.131 nan 8.290 nan 0.000 0.557 72 R N -0.488 120.008 120.500 -0.006 0.000 2.189 72 R HA 0.240 4.579 4.340 -0.001 0.000 0.218 72 R C 1.151 177.439 176.300 -0.019 0.000 1.074 72 R CA 0.771 56.839 56.100 -0.052 0.000 0.991 72 R CB -0.262 29.932 30.300 -0.177 0.000 0.883 72 R HN 0.928 nan 8.270 nan 0.000 0.457 73 G N 1.175 109.973 108.800 -0.003 0.000 3.039 73 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.686 73 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.686 73 G C -0.293 174.596 174.900 -0.019 0.000 1.066 73 G CA -0.864 44.242 45.100 0.009 0.000 0.774 73 G HN 0.031 nan 8.290 nan 0.000 0.591 74 M N 3.095 122.686 119.600 -0.014 0.000 2.248 74 M HA 0.116 4.595 4.480 -0.001 0.000 0.343 74 M C -1.613 174.643 176.300 -0.073 0.000 1.243 74 M CA -0.538 54.742 55.300 -0.035 0.000 1.025 74 M CB 0.118 32.704 32.600 -0.023 0.000 1.759 74 M HN 0.350 nan 8.290 nan 0.000 0.452 75 P HA -0.012 nan 4.420 nan 0.000 0.268 75 P C 0.245 177.452 177.300 -0.156 0.000 1.205 75 P CA -0.071 62.971 63.100 -0.096 0.000 0.771 75 P CB 0.432 32.107 31.700 -0.042 0.000 0.858 76 V N -1.179 118.602 119.914 -0.222 0.000 3.432 76 V HA 0.149 4.269 4.120 -0.001 0.000 0.298 76 V C 0.358 176.342 176.094 -0.183 0.000 1.464 76 V CA -0.196 61.930 62.300 -0.290 0.000 1.046 76 V CB -0.486 30.945 31.823 -0.654 0.000 0.887 76 V HN 0.446 nan 8.190 nan 0.000 0.441 77 D N 1.384 121.723 120.400 -0.103 0.000 2.399 77 D HA 0.081 4.720 4.640 -0.001 0.000 0.241 77 D C 0.069 176.376 176.300 0.011 0.000 1.133 77 D CA -0.367 53.621 54.000 -0.020 0.000 0.890 77 D CB 1.580 42.399 40.800 0.032 0.000 1.201 77 D HN 0.127 nan 8.370 nan 0.000 0.432 78 I N 1.952 122.544 120.570 0.037 0.000 2.517 78 I HA -0.026 4.144 4.170 -0.001 0.000 0.285 78 I C 0.877 177.095 176.117 0.170 0.000 1.106 78 I CA -0.046 61.287 61.300 0.056 0.000 1.402 78 I CB -0.575 37.451 38.000 0.044 0.000 1.399 78 I HN 0.290 nan 8.210 nan 0.000 0.535 79 H N 8.538 127.604 119.070 -0.008 0.000 2.800 79 H HA 0.094 4.650 4.556 -0.001 0.000 0.291 79 H C -1.208 174.119 175.328 -0.002 0.000 1.076 79 H CA -1.580 54.464 56.048 -0.006 0.000 1.452 79 H CB 1.145 30.903 29.762 -0.006 0.000 1.461 79 H HN 0.414 nan 8.280 nan 0.000 0.488 80 P HA -0.171 nan 4.420 nan 0.000 0.218 80 P C 0.822 178.148 177.300 0.043 0.000 1.149 80 P CA 0.986 64.115 63.100 0.048 0.000 0.817 80 P CB 0.490 32.202 31.700 0.019 0.000 0.785 81 E N 0.675 120.901 120.200 0.043 0.000 2.086 81 E HA -0.207 4.142 4.350 -0.001 0.000 0.200 81 E C 1.835 178.461 176.600 0.043 0.000 1.012 81 E CA 1.683 58.104 56.400 0.035 0.000 0.812 81 E CB -0.584 29.136 29.700 0.033 0.000 0.743 81 E HN 0.541 nan 8.360 nan 0.000 0.453 82 E N -1.770 118.468 120.200 0.063 0.000 2.490 82 E HA 0.187 4.536 4.350 -0.001 0.000 0.209 82 E C 1.100 177.725 176.600 0.040 0.000 0.971 82 E CA 0.619 57.047 56.400 0.047 0.000 0.988 82 E CB 0.530 30.259 29.700 0.048 0.000 1.029 82 E HN 0.232 nan 8.360 nan 0.000 0.496 83 G N 1.748 110.578 108.800 0.050 0.000 2.198 83 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.260 83 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.260 83 G C -0.009 174.907 174.900 0.028 0.000 1.025 83 G CA 0.649 45.772 45.100 0.038 0.000 0.769 83 G HN 0.412 nan 8.290 nan 0.000 0.507 84 V N -0.676 119.253 119.914 0.024 0.000 2.876 84 V HA 0.853 4.972 4.120 -0.001 0.000 0.312 84 V C -2.321 173.746 176.094 -0.044 0.000 1.085 84 V CA -2.297 60.002 62.300 -0.001 0.000 0.945 84 V CB 2.383 34.208 31.823 0.002 0.000 1.017 84 V HN 0.017 nan 8.190 nan 0.000 0.428 85 P HA 0.190 nan 4.420 nan 0.000 0.266 85 P C 0.508 177.688 177.300 -0.201 0.000 1.195 85 P CA 0.653 63.691 63.100 -0.103 0.000 0.768 85 P CB 0.833 32.493 31.700 -0.067 0.000 0.838 86 A N 3.437 126.063 122.820 -0.323 0.000 1.892 86 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 86 A C 2.179 179.632 177.584 -0.218 0.000 1.188 86 A CA 2.326 54.090 52.037 -0.455 0.000 0.631 86 A CB -1.725 17.061 19.000 -0.355 0.000 0.822 86 A HN 0.473 nan 8.150 nan 0.000 0.447 87 V N 0.056 119.890 119.914 -0.133 0.000 2.469 87 V HA -0.269 3.850 4.120 -0.001 0.000 0.251 87 V C 2.295 178.392 176.094 0.005 0.000 1.064 87 V CA 2.916 65.184 62.300 -0.054 0.000 1.066 87 V CB -0.440 31.369 31.823 -0.025 0.000 0.667 87 V HN 0.793 nan 8.190 nan 0.000 0.461 88 E N -0.812 119.403 120.200 0.026 0.000 2.107 88 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 88 E C 2.148 178.759 176.600 0.018 0.000 0.982 88 E CA 1.095 57.567 56.400 0.120 0.000 0.809 88 E CB -0.027 29.743 29.700 0.117 0.000 0.756 88 E HN 0.504 nan 8.360 nan 0.000 0.459 89 L N 0.944 122.135 121.223 -0.054 0.000 2.056 89 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 89 L C 2.372 179.196 176.870 -0.077 0.000 1.078 89 L CA 1.396 56.195 54.840 -0.068 0.000 0.749 89 L CB -1.029 40.968 42.059 -0.103 0.000 0.901 89 L HN 0.318 nan 8.230 nan 0.000 0.433 90 I N -0.756 119.762 120.570 -0.087 0.000 2.286 90 I HA -0.310 3.859 4.170 -0.001 0.000 0.248 90 I C 2.270 178.311 176.117 -0.127 0.000 1.115 90 I CA 1.040 62.288 61.300 -0.086 0.000 1.392 90 I CB -0.151 37.805 38.000 -0.072 0.000 1.065 90 I HN 0.179 nan 8.210 nan 0.000 0.418 91 L N -0.858 120.260 121.223 -0.175 0.000 2.375 91 L HA -0.055 4.284 4.340 -0.001 0.000 0.215 91 L C 1.934 178.590 176.870 -0.358 0.000 1.108 91 L CA 1.070 55.707 54.840 -0.339 0.000 0.830 91 L CB -0.057 41.631 42.059 -0.618 0.000 0.959 91 L HN 0.302 nan 8.230 nan 0.000 0.457 92 C N -1.941 117.225 119.300 -0.222 0.000 3.188 92 C HA 0.234 4.694 4.460 -0.001 0.000 0.315 92 C C 1.320 176.250 174.990 -0.100 0.000 1.285 92 C CA -0.597 58.329 59.018 -0.153 0.000 1.729 92 C CB -0.283 27.431 27.740 -0.044 0.000 2.257 92 C HN 0.235 nan 8.230 nan 0.000 0.645 93 R N 1.542 121.989 120.500 -0.087 0.000 2.229 93 R HA 0.498 4.838 4.340 -0.001 0.000 0.328 93 R C -0.331 175.929 176.300 -0.067 0.000 1.009 93 R CA -0.372 55.692 56.100 -0.059 0.000 0.864 93 R CB 0.422 30.700 30.300 -0.037 0.000 1.085 93 R HN 0.183 nan 8.270 nan 0.000 0.453 116 I N 3.171 123.670 120.570 -0.118 0.000 2.335 116 I HA -0.101 4.068 4.170 -0.001 0.000 0.251 116 I C 2.730 178.734 176.117 -0.188 0.000 1.129 116 I CA 2.580 63.785 61.300 -0.159 0.000 1.402 116 I CB -0.140 37.781 38.000 -0.132 0.000 1.069 116 I HN 0.277 nan 8.210 nan 0.000 0.424 117 S N -0.755 114.845 115.700 -0.167 0.000 2.399 117 S HA -0.123 4.346 4.470 -0.001 0.000 0.231 117 S C 1.985 176.465 174.600 -0.200 0.000 1.022 117 S CA 1.295 59.378 58.200 -0.194 0.000 0.983 117 S CB -1.304 61.800 63.200 -0.161 0.000 0.803 117 S HN 0.312 nan 8.310 nan 0.000 0.480 118 V N 1.756 121.566 119.914 -0.173 0.000 2.427 118 V HA -0.116 4.004 4.120 -0.001 0.000 0.248 118 V C 2.641 178.639 176.094 -0.161 0.000 1.051 118 V CA 1.475 63.671 62.300 -0.174 0.000 1.048 118 V CB -0.766 31.009 31.823 -0.081 0.000 0.666 118 V HN 0.455 nan 8.190 nan 0.000 0.456 119 V N 0.863 120.659 119.914 -0.197 0.000 2.332 119 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 119 V C 2.427 178.413 176.094 -0.179 0.000 1.055 119 V CA 2.421 64.558 62.300 -0.272 0.000 1.038 119 V CB -0.934 30.586 31.823 -0.506 0.000 0.651 119 V HN 0.649 nan 8.190 nan 0.000 0.450 120 N N 0.869 119.455 118.700 -0.189 0.000 2.084 120 N HA -0.142 4.597 4.740 -0.001 0.000 0.190 120 N C 1.781 177.247 175.510 -0.073 0.000 1.030 120 N CA 1.924 54.884 53.050 -0.149 0.000 0.849 120 N CB -0.401 37.896 38.487 -0.316 0.000 1.012 120 N HN 0.403 nan 8.380 nan 0.000 0.423 121 A N -0.243 122.499 122.820 -0.131 0.000 1.940 121 A HA -0.056 4.264 4.320 -0.001 0.000 0.219 121 A C 1.520 179.041 177.584 -0.105 0.000 1.176 121 A CA 1.058 53.012 52.037 -0.138 0.000 0.631 121 A CB -0.363 18.487 19.000 -0.249 0.000 0.814 121 A HN 0.303 nan 8.150 nan 0.000 0.446 122 L N -0.140 121.041 121.223 -0.069 0.000 2.741 122 L HA 0.304 4.643 4.340 -0.001 0.000 0.237 122 L C 0.133 177.242 176.870 0.398 0.000 1.178 122 L CA 0.330 55.186 54.840 0.026 0.000 0.973 122 L CB -0.082 41.955 42.059 -0.037 0.000 1.255 122 L HN 0.070 nan 8.230 nan 0.000 0.498 123 S N -1.002 114.888 115.700 0.317 0.000 2.472 123 S HA 0.322 4.791 4.470 -0.001 0.000 0.303 123 S C 1.136 175.940 174.600 0.339 0.000 1.099 123 S CA -0.741 57.696 58.200 0.394 0.000 1.077 123 S CB 2.023 65.466 63.200 0.405 0.000 1.031 123 S HN 0.137 nan 8.310 nan 0.000 0.487 124 K N 1.290 121.888 120.400 0.330 0.000 2.147 124 K HA -0.028 4.291 4.320 -0.001 0.000 0.205 124 K C 0.916 177.617 176.600 0.169 0.000 1.049 124 K CA 1.072 57.486 56.287 0.212 0.000 0.936 124 K CB 0.124 32.720 32.500 0.160 0.000 0.722 124 K HN 0.429 nan 8.250 nan 0.000 0.446 125 R N -0.021 120.640 120.500 0.269 0.000 2.604 125 R HA 0.292 4.631 4.340 -0.001 0.000 0.270 125 R C -2.045 174.546 176.300 0.485 0.000 1.052 125 R CA -0.471 55.770 56.100 0.234 0.000 0.902 125 R CB 1.994 32.229 30.300 -0.108 0.000 1.233 125 R HN -0.178 nan 8.270 nan 0.000 0.455 126 V N 2.841 123.013 119.914 0.429 0.000 2.577 126 V HA 0.401 4.520 4.120 -0.001 0.000 0.303 126 V C -0.856 175.506 176.094 0.446 0.000 1.042 126 V CA -0.796 61.797 62.300 0.488 0.000 0.872 126 V CB 1.896 33.948 31.823 0.382 0.000 0.998 126 V HN 0.779 nan 8.190 nan 0.000 0.423 127 E N 3.146 123.608 120.200 0.436 0.000 2.158 127 E HA 0.647 4.997 4.350 -0.001 0.000 0.271 127 E C -1.340 175.443 176.600 0.306 0.000 0.911 127 E CA -0.586 56.010 56.400 0.327 0.000 0.767 127 E CB 2.585 32.471 29.700 0.311 0.000 1.120 127 E HN 0.445 nan 8.360 nan 0.000 0.405 128 V N 3.882 123.956 119.914 0.266 0.000 2.448 128 V HA 0.355 4.475 4.120 -0.001 0.000 0.295 128 V C -0.325 175.877 176.094 0.180 0.000 1.025 128 V CA -0.916 61.519 62.300 0.225 0.000 0.859 128 V CB 1.555 33.522 31.823 0.240 0.000 0.988 128 V HN 0.647 nan 8.190 nan 0.000 0.431 129 N N 3.053 121.849 118.700 0.160 0.000 2.296 129 N HA 0.651 5.391 4.740 -0.001 0.000 0.294 129 N C -1.382 174.212 175.510 0.139 0.000 1.033 129 N CA -0.307 52.831 53.050 0.147 0.000 0.839 129 N CB 2.810 41.375 38.487 0.131 0.000 1.395 129 N HN 0.369 nan 8.380 nan 0.000 0.479 130 V N 2.339 122.354 119.914 0.169 0.000 2.656 130 V HA 0.472 4.592 4.120 -0.001 0.000 0.307 130 V C -0.112 176.112 176.094 0.218 0.000 1.051 130 V CA -0.739 61.659 62.300 0.164 0.000 0.893 130 V CB 2.200 34.100 31.823 0.128 0.000 0.999 130 V HN 0.494 nan 8.190 nan 0.000 0.426 131 R N 4.057 124.649 120.500 0.154 0.000 2.310 131 R HA 0.780 5.120 4.340 -0.001 0.000 0.324 131 R C -0.616 175.769 176.300 0.143 0.000 0.955 131 R CA -0.584 55.603 56.100 0.144 0.000 0.830 131 R CB 1.674 32.024 30.300 0.084 0.000 1.154 131 R HN 0.625 nan 8.270 nan 0.000 0.458 132 R N 1.465 122.086 120.500 0.202 0.000 2.604 132 R HA 0.136 4.476 4.340 -0.001 0.000 0.270 132 R C -1.121 175.288 176.300 0.182 0.000 1.052 132 R CA -0.841 55.356 56.100 0.162 0.000 0.902 132 R CB 1.826 32.205 30.300 0.130 0.000 1.233 132 R HN 0.650 nan 8.270 nan 0.000 0.455 133 D N 1.194 121.658 120.400 0.107 0.000 2.837 133 D HA -0.192 4.447 4.640 -0.001 0.000 0.230 133 D C 0.755 177.099 176.300 0.074 0.000 1.152 133 D CA 1.992 56.047 54.000 0.091 0.000 0.736 133 D CB -0.814 40.055 40.800 0.116 0.000 1.084 133 D HN 1.092 nan 8.370 nan 0.000 0.429 134 G N -0.794 108.040 108.800 0.056 0.000 2.159 134 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.256 134 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.256 134 G C 0.096 174.988 174.900 -0.014 0.000 0.977 134 G CA 0.573 45.686 45.100 0.022 0.000 0.652 134 G HN 0.456 nan 8.290 nan 0.000 0.531 135 Q N -0.455 119.329 119.800 -0.027 0.000 2.377 135 Q HA 0.632 4.971 4.340 -0.001 0.000 0.271 135 Q C -0.531 175.335 176.000 -0.222 0.000 1.077 135 Q CA -0.839 54.841 55.803 -0.205 0.000 0.820 135 Q CB 2.973 31.446 28.738 -0.442 0.000 1.347 135 Q HN 0.210 nan 8.270 nan 0.000 0.444 136 V N 2.514 122.269 119.914 -0.266 0.000 2.370 136 V HA 0.334 4.453 4.120 -0.001 0.000 0.279 136 V C -1.019 174.924 176.094 -0.253 0.000 1.029 136 V CA -0.555 61.659 62.300 -0.143 0.000 0.870 136 V CB 0.122 31.911 31.823 -0.058 0.000 0.984 136 V HN 0.576 nan 8.190 nan 0.000 0.451 137 Y N 3.353 123.669 120.300 0.026 0.000 2.409 137 Y HA 0.548 5.098 4.550 -0.001 0.000 0.339 137 Y C 0.299 176.219 175.900 0.033 0.000 1.033 137 Y CA -0.560 57.555 58.100 0.025 0.000 1.094 137 Y CB 1.781 40.256 38.460 0.025 0.000 1.210 137 Y HN 0.698 nan 8.280 nan 0.000 0.456 138 N N 2.606 121.407 118.700 0.169 0.000 2.238 138 N HA 0.712 5.452 4.740 -0.001 0.000 0.302 138 N C -1.922 173.636 175.510 0.080 0.000 1.072 138 N CA -0.552 52.566 53.050 0.113 0.000 0.792 138 N CB 1.655 40.182 38.487 0.066 0.000 1.425 138 N HN 0.730 nan 8.380 nan 0.000 0.478 139 I N 1.391 121.997 120.570 0.060 0.000 2.918 139 I HA 0.809 4.978 4.170 -0.001 0.000 0.301 139 I C -1.783 174.279 176.117 -0.092 0.000 1.312 139 I CA -0.625 60.648 61.300 -0.046 0.000 1.007 139 I CB 1.874 39.866 38.000 -0.015 0.000 1.281 139 I HN 0.736 nan 8.210 nan 0.000 0.440 140 A N 5.118 127.726 122.820 -0.354 0.000 2.572 140 A HA 0.870 5.190 4.320 -0.001 0.000 0.295 140 A C -2.016 175.198 177.584 -0.617 0.000 1.072 140 A CA -0.340 51.540 52.037 -0.261 0.000 0.691 140 A CB 1.271 20.221 19.000 -0.083 0.000 1.291 140 A HN 0.517 nan 8.150 nan 0.000 0.404 141 F N 0.017 120.000 119.950 0.055 0.000 2.588 141 F HA 0.675 5.202 4.527 -0.001 0.000 0.314 141 F C 0.215 176.045 175.800 0.050 0.000 1.069 141 F CA -0.329 57.699 58.000 0.047 0.000 0.931 141 F CB 2.428 41.461 39.000 0.054 0.000 1.260 141 F HN 0.576 nan 8.300 nan 0.000 0.465 142 E N 1.030 121.351 120.200 0.202 0.000 2.275 142 E HA 0.293 4.642 4.350 -0.001 0.000 0.270 142 E C -0.960 175.727 176.600 0.145 0.000 0.882 142 E CA -0.850 55.635 56.400 0.142 0.000 0.758 142 E CB 1.606 31.337 29.700 0.053 0.000 1.195 142 E HN 0.640 nan 8.360 nan 0.000 0.419 143 N N 1.666 120.461 118.700 0.160 0.000 2.725 143 N HA -0.245 4.495 4.740 -0.001 0.000 0.249 143 N C 0.667 176.257 175.510 0.134 0.000 1.103 143 N CA 1.382 54.528 53.050 0.159 0.000 0.707 143 N CB -1.213 37.348 38.487 0.123 0.000 1.043 143 N HN 1.043 nan 8.380 nan 0.000 0.553 144 G N -0.975 107.907 108.800 0.136 0.000 2.179 144 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.260 144 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.260 144 G C -0.256 174.722 174.900 0.131 0.000 0.977 144 G CA 0.687 45.835 45.100 0.080 0.000 0.641 144 G HN 0.578 nan 8.290 nan 0.000 0.533 145 E N 0.010 120.322 120.200 0.187 0.000 2.212 145 E HA 0.459 4.808 4.350 -0.001 0.000 0.268 145 E C 0.017 176.765 176.600 0.246 0.000 0.902 145 E CA -0.926 55.587 56.400 0.188 0.000 0.779 145 E CB 1.696 31.456 29.700 0.099 0.000 1.172 145 E HN 0.236 nan 8.360 nan 0.000 0.409 146 K N 1.835 122.362 120.400 0.211 0.000 2.412 146 K HA 0.042 4.362 4.320 -0.001 0.000 0.281 146 K C 0.579 177.102 176.600 -0.128 0.000 1.027 146 K CA 0.037 56.248 56.287 -0.126 0.000 0.989 146 K CB 0.531 32.939 32.500 -0.153 0.000 0.935 146 K HN 0.455 nan 8.250 nan 0.000 0.475 147 V N 0.458 120.249 119.914 -0.204 0.000 3.604 147 V HA 0.188 4.307 4.120 -0.001 0.000 0.277 147 V C -0.294 175.715 176.094 -0.141 0.000 1.399 147 V CA -0.093 62.133 62.300 -0.123 0.000 1.034 147 V CB 0.326 32.102 31.823 -0.080 0.000 0.824 147 V HN 0.720 nan 8.190 nan 0.000 0.439 148 Q N 1.596 121.267 119.800 -0.215 0.000 2.290 148 Q HA 0.391 4.730 4.340 -0.001 0.000 0.269 148 Q C -1.149 174.738 176.000 -0.188 0.000 1.016 148 Q CA -0.371 55.334 55.803 -0.165 0.000 0.754 148 Q CB 1.460 30.117 28.738 -0.135 0.000 1.247 148 Q HN 0.441 nan 8.270 nan 0.000 0.451 149 D N 2.396 122.727 120.400 -0.115 0.000 2.423 149 D HA 0.015 4.655 4.640 -0.001 0.000 0.238 149 D C -0.042 176.224 176.300 -0.056 0.000 1.142 149 D CA -0.096 53.854 54.000 -0.083 0.000 0.884 149 D CB 0.616 41.391 40.800 -0.042 0.000 1.199 149 D HN 0.619 nan 8.370 nan 0.000 0.438 150 L N 2.158 123.365 121.223 -0.027 0.000 2.578 150 L HA -0.070 4.269 4.340 -0.001 0.000 0.279 150 L C 0.072 176.980 176.870 0.065 0.000 1.227 150 L CA 0.966 55.826 54.840 0.034 0.000 0.900 150 L CB -0.126 41.961 42.059 0.047 0.000 1.144 150 L HN 0.377 nan 8.230 nan 0.000 0.496 151 Q N 3.324 123.180 119.800 0.094 0.000 2.315 151 Q HA 0.565 4.904 4.340 -0.001 0.000 0.273 151 Q C -1.501 174.531 176.000 0.053 0.000 1.053 151 Q CA -1.093 54.748 55.803 0.063 0.000 0.817 151 Q CB 1.584 30.333 28.738 0.017 0.000 1.326 151 Q HN 0.344 nan 8.270 nan 0.000 0.423 152 V N 3.034 122.936 119.914 -0.021 0.000 2.455 152 V HA 0.128 4.248 4.120 -0.001 0.000 0.273 152 V C 0.763 176.786 176.094 -0.119 0.000 1.045 152 V CA 0.062 62.247 62.300 -0.191 0.000 0.976 152 V CB 0.981 32.663 31.823 -0.235 0.000 0.993 152 V HN 0.794 nan 8.190 nan 0.000 0.475 153 V N 1.892 121.734 119.914 -0.120 0.000 3.432 153 V HA 0.814 4.933 4.120 -0.001 0.000 0.298 153 V C 0.517 176.572 176.094 -0.065 0.000 1.464 153 V CA 0.583 62.844 62.300 -0.065 0.000 1.046 153 V CB 0.152 31.957 31.823 -0.029 0.000 0.887 153 V HN 0.936 nan 8.190 nan 0.000 0.441 154 G N 0.160 108.900 108.800 -0.101 0.000 2.506 154 G HA2 0.569 4.529 3.960 -0.001 0.000 0.292 154 G HA3 0.569 4.529 3.960 -0.001 0.000 0.292 154 G C -0.847 173.994 174.900 -0.098 0.000 1.425 154 G CA 0.173 45.227 45.100 -0.076 0.000 0.788 154 G HN 0.667 nan 8.290 nan 0.000 0.490 155 T N -2.804 111.713 114.554 -0.063 0.000 2.924 155 T HA 0.801 5.151 4.350 -0.001 0.000 0.291 155 T C 0.160 174.842 174.700 -0.030 0.000 1.045 155 T CA -0.136 61.931 62.100 -0.055 0.000 1.015 155 T CB 1.213 70.056 68.868 -0.041 0.000 1.103 155 T HN 2.081 nan 8.240 nan 0.000 0.496 156 C N -0.611 118.678 119.300 -0.019 0.000 3.332 156 C HA 0.965 5.424 4.460 -0.001 0.000 0.329 156 C C 0.890 175.882 174.990 0.005 0.000 1.434 156 C CA -0.664 58.353 59.018 -0.003 0.000 1.314 156 C CB 0.716 28.460 27.740 0.006 0.000 1.664 156 C HN 1.350 nan 8.230 nan 0.000 0.457 157 G N 0.429 109.235 108.800 0.010 0.000 2.559 157 G HA2 0.293 4.253 3.960 -0.001 0.000 0.235 157 G HA3 0.293 4.253 3.960 -0.001 0.000 0.235 157 G C 0.621 175.532 174.900 0.019 0.000 1.266 157 G CA 0.262 45.370 45.100 0.013 0.000 0.847 157 G HN 1.251 nan 8.290 nan 0.000 0.583 158 K N 0.643 121.054 120.400 0.019 0.000 2.113 158 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 158 K C 2.123 178.739 176.600 0.027 0.000 1.047 158 K CA 1.262 57.563 56.287 0.023 0.000 0.928 158 K CB -0.059 32.453 32.500 0.021 0.000 0.716 158 K HN 0.505 nan 8.250 nan 0.000 0.446 159 R N 0.142 120.657 120.500 0.026 0.000 2.334 159 R HA 0.075 4.414 4.340 -0.001 0.000 0.216 159 R C 0.127 176.446 176.300 0.031 0.000 0.905 159 R CA -0.101 56.016 56.100 0.029 0.000 1.064 159 R CB -0.045 30.270 30.300 0.026 0.000 1.046 159 R HN 0.254 nan 8.270 nan 0.000 0.508 160 N N 1.990 120.708 118.700 0.030 0.000 2.448 160 N HA -0.007 4.732 4.740 -0.001 0.000 0.250 160 N C -0.888 174.647 175.510 0.041 0.000 1.136 160 N CA 0.031 53.100 53.050 0.032 0.000 0.953 160 N CB 0.515 39.018 38.487 0.027 0.000 1.251 160 N HN 0.024 nan 8.380 nan 0.000 0.502 161 T N 0.236 114.816 114.554 0.044 0.000 2.901 161 T HA 0.889 5.239 4.350 -0.001 0.000 0.293 161 T C 0.126 174.857 174.700 0.051 0.000 1.084 161 T CA -0.568 61.562 62.100 0.050 0.000 1.008 161 T CB 2.183 71.077 68.868 0.043 0.000 1.170 161 T HN 0.522 nan 8.240 nan 0.000 0.509 162 G N 0.142 108.975 108.800 0.055 0.000 2.369 162 G HA2 0.453 4.412 3.960 -0.001 0.000 0.293 162 G HA3 0.453 4.412 3.960 -0.001 0.000 0.293 162 G C -1.271 173.666 174.900 0.061 0.000 1.301 162 G CA -0.528 44.604 45.100 0.053 0.000 0.913 162 G HN 0.950 nan 8.290 nan 0.000 0.540 163 T N 0.007 114.596 114.554 0.058 0.000 2.886 163 T HA 0.719 5.068 4.350 -0.001 0.000 0.292 163 T C -0.510 174.233 174.700 0.072 0.000 1.012 163 T CA -0.121 62.019 62.100 0.065 0.000 0.982 163 T CB 1.653 70.552 68.868 0.051 0.000 1.018 163 T HN 1.162 nan 8.240 nan 0.000 0.451 164 S N 2.021 117.775 115.700 0.090 0.000 2.561 164 S HA 0.714 5.184 4.470 -0.001 0.000 0.303 164 S C -1.066 173.614 174.600 0.133 0.000 1.110 164 S CA -0.527 57.732 58.200 0.099 0.000 1.034 164 S CB 0.733 63.994 63.200 0.103 0.000 1.010 164 S HN 0.485 nan 8.310 nan 0.000 0.482 165 V N 5.923 125.921 119.914 0.141 0.000 2.444 165 V HA 0.472 4.591 4.120 -0.001 0.000 0.294 165 V C -0.880 175.372 176.094 0.264 0.000 1.022 165 V CA -0.702 61.722 62.300 0.206 0.000 0.850 165 V CB 1.435 33.365 31.823 0.178 0.000 0.992 165 V HN 0.944 nan 8.190 nan 0.000 0.426 166 H N 6.038 125.205 119.070 0.162 0.000 2.646 166 H HA 0.635 5.191 4.556 -0.001 0.000 0.328 166 H C -1.212 174.148 175.328 0.052 0.000 0.998 166 H CA -1.394 54.635 56.048 -0.030 0.000 1.225 166 H CB 1.280 30.987 29.762 -0.093 0.000 1.457 166 H HN 0.534 nan 8.280 nan 0.000 0.505 167 F N 2.499 122.485 119.950 0.060 0.000 2.563 167 F HA 0.550 5.077 4.527 -0.000 0.000 0.316 167 F C -1.399 174.385 175.800 -0.027 0.000 1.076 167 F CA -1.420 56.649 58.000 0.115 0.000 0.921 167 F CB 1.336 40.438 39.000 0.170 0.000 1.209 167 F HN 0.310 nan 8.300 nan 0.000 0.462 168 W N 3.663 125.097 121.300 0.224 0.000 2.299 168 W HA 0.345 5.005 4.660 -0.001 0.000 0.319 168 W C -2.649 174.031 176.519 0.268 0.000 1.008 168 W CA -1.876 55.556 57.345 0.144 0.000 1.384 168 W CB 1.712 31.209 29.460 0.061 0.000 1.220 168 W HN 0.283 nan 8.180 nan 0.000 0.402 169 P HA -0.099 nan 4.420 nan 0.000 0.266 169 P C -0.060 177.475 177.300 0.392 0.000 1.195 169 P CA 0.507 63.861 63.100 0.423 0.000 0.768 169 P CB 0.811 32.583 31.700 0.120 0.000 0.838 170 D N 2.989 123.682 120.400 0.489 0.000 2.325 170 D HA -0.034 4.605 4.640 -0.001 0.000 0.251 170 D C 1.314 177.801 176.300 0.312 0.000 1.196 170 D CA -0.160 54.032 54.000 0.319 0.000 0.866 170 D CB 0.655 41.598 40.800 0.240 0.000 1.101 170 D HN 0.378 nan 8.370 nan 0.000 0.476 171 E N 2.106 122.419 120.200 0.188 0.000 2.265 171 E HA -0.211 4.139 4.350 -0.001 0.000 0.196 171 E C 1.256 177.918 176.600 0.103 0.000 0.996 171 E CA 1.164 57.679 56.400 0.193 0.000 0.832 171 E CB -0.876 28.886 29.700 0.103 0.000 0.756 171 E HN 0.534 nan 8.360 nan 0.000 0.491 172 T N -1.878 112.607 114.554 -0.115 0.000 3.007 172 T HA -0.072 4.277 4.350 -0.001 0.000 0.270 172 T C 1.294 175.807 174.700 -0.312 0.000 1.107 172 T CA 0.588 62.527 62.100 -0.268 0.000 1.118 172 T CB -0.455 68.149 68.868 -0.441 0.000 0.889 172 T HN 0.076 nan 8.240 nan 0.000 0.506 173 F N 0.294 120.214 119.950 -0.049 0.000 2.776 173 F HA 0.491 5.018 4.527 -0.001 0.000 0.300 173 F C 0.218 175.661 175.800 -0.596 0.000 1.116 173 F CA -1.696 56.093 58.000 -0.352 0.000 1.375 173 F CB -0.109 38.564 39.000 -0.543 0.000 1.109 173 F HN 0.112 nan 8.300 nan 0.000 0.585 174 F N -0.259 119.780 119.950 0.148 0.000 2.561 174 F HA 0.325 4.852 4.527 -0.001 0.000 0.321 174 F C 1.168 176.994 175.800 0.045 0.000 1.065 174 F CA -1.241 56.812 58.000 0.088 0.000 0.934 174 F CB 0.874 39.909 39.000 0.058 0.000 1.215 174 F HN -0.316 nan 8.300 nan 0.000 0.471 175 D N -0.033 120.493 120.400 0.210 0.000 2.117 175 D HA -0.100 4.540 4.640 -0.001 0.000 0.197 175 D C 0.623 176.993 176.300 0.115 0.000 0.987 175 D CA 1.382 55.456 54.000 0.123 0.000 0.829 175 D CB 0.104 40.960 40.800 0.094 0.000 0.961 175 D HN 0.249 nan 8.370 nan 0.000 0.460 176 S N -0.765 115.012 115.700 0.129 0.000 2.547 176 S HA 0.343 4.813 4.470 -0.001 0.000 0.281 176 S C -2.331 172.285 174.600 0.025 0.000 1.118 176 S CA -1.475 56.768 58.200 0.071 0.000 0.947 176 S CB 2.288 65.510 63.200 0.037 0.000 1.053 176 S HN -0.240 nan 8.310 nan 0.000 0.482 177 P HA 0.028 nan 4.420 nan 0.000 0.236 177 P C 0.139 177.331 177.300 -0.181 0.000 1.177 177 P CA 0.095 63.141 63.100 -0.090 0.000 0.773 177 P CB 0.046 31.754 31.700 0.014 0.000 0.878 178 R N 0.351 120.795 120.500 -0.093 0.000 2.347 178 R HA 0.230 4.570 4.340 -0.001 0.000 0.304 178 R C -0.371 175.881 176.300 -0.079 0.000 1.072 178 R CA -0.574 55.509 56.100 -0.027 0.000 0.980 178 R CB -0.124 30.195 30.300 0.032 0.000 0.986 178 R HN -0.110 nan 8.270 nan 0.000 0.448 179 F N 1.933 121.872 119.950 -0.019 0.000 2.529 179 F HA -0.013 4.513 4.527 -0.001 0.000 0.365 179 F C 1.252 177.063 175.800 0.019 0.000 1.102 179 F CA 0.641 58.633 58.000 -0.013 0.000 1.271 179 F CB 1.152 40.144 39.000 -0.013 0.000 1.120 179 F HN 0.407 nan 8.300 nan 0.000 0.579 180 S N 3.041 118.855 115.700 0.191 0.000 2.448 180 S HA 0.191 4.661 4.470 -0.001 0.000 0.279 180 S C 0.880 175.570 174.600 0.149 0.000 1.195 180 S CA -0.832 57.454 58.200 0.143 0.000 1.051 180 S CB 0.670 63.933 63.200 0.105 0.000 0.948 180 S HN 0.492 nan 8.310 nan 0.000 0.493 181 V N 5.468 125.471 119.914 0.149 0.000 2.427 181 V HA -0.128 3.991 4.120 -0.001 0.000 0.248 181 V C 2.662 178.808 176.094 0.085 0.000 1.051 181 V CA 2.160 64.559 62.300 0.166 0.000 1.048 181 V CB -1.068 30.886 31.823 0.218 0.000 0.666 181 V HN 1.010 nan 8.190 nan 0.000 0.456 182 S N 0.527 116.265 115.700 0.063 0.000 2.368 182 S HA -0.224 4.245 4.470 -0.001 0.000 0.224 182 S C 2.076 176.669 174.600 -0.011 0.000 1.029 182 S CA 1.240 59.431 58.200 -0.015 0.000 0.988 182 S CB -0.493 62.731 63.200 0.040 0.000 0.838 182 S HN 0.546 nan 8.310 nan 0.000 0.462 183 R N 0.753 121.309 120.500 0.094 0.000 2.096 183 R HA 0.142 4.481 4.340 -0.001 0.000 0.235 183 R C 2.378 178.694 176.300 0.027 0.000 1.127 183 R CA 1.360 57.535 56.100 0.126 0.000 0.968 183 R CB -0.608 29.759 30.300 0.111 0.000 0.861 183 R HN 0.419 nan 8.270 nan 0.000 0.440 184 L N 0.129 121.315 121.223 -0.062 0.000 2.056 184 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 184 L C 2.694 179.377 176.870 -0.312 0.000 1.078 184 L CA 1.822 56.516 54.840 -0.244 0.000 0.749 184 L CB -0.755 41.016 42.059 -0.482 0.000 0.901 184 L HN 0.397 nan 8.230 nan 0.000 0.433 185 T N -4.445 109.972 114.554 -0.228 0.000 2.821 185 T HA -0.216 4.134 4.350 -0.001 0.000 0.267 185 T C 1.628 176.211 174.700 -0.195 0.000 1.046 185 T CA 1.285 63.307 62.100 -0.129 0.000 1.139 185 T CB -0.595 68.318 68.868 0.075 0.000 0.871 185 T HN 0.406 nan 8.240 nan 0.000 0.454 186 H N 0.399 119.421 119.070 -0.079 0.000 2.353 186 H HA 0.065 4.621 4.556 -0.001 0.000 0.300 186 H C 2.458 177.684 175.328 -0.169 0.000 1.090 186 H CA 1.252 57.244 56.048 -0.093 0.000 1.327 186 H CB -0.179 29.557 29.762 -0.043 0.000 1.383 186 H HN 0.158 nan 8.280 nan 0.000 0.508 187 V N 0.864 120.750 119.914 -0.048 0.000 2.255 187 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 187 V C 2.357 178.306 176.094 -0.241 0.000 1.051 187 V CA 1.773 64.002 62.300 -0.118 0.000 1.018 187 V CB -0.521 31.241 31.823 -0.102 0.000 0.641 187 V HN 0.363 nan 8.190 nan 0.000 0.445 188 L N -0.476 120.519 121.223 -0.380 0.000 2.093 188 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 188 L C 2.688 179.065 176.870 -0.822 0.000 1.085 188 L CA 1.277 55.783 54.840 -0.555 0.000 0.755 188 L CB -0.676 40.990 42.059 -0.655 0.000 0.904 188 L HN 0.245 nan 8.230 nan 0.000 0.435 189 K N 0.882 120.697 120.400 -0.975 0.000 2.063 189 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 189 K C 2.091 178.435 176.600 -0.427 0.000 1.048 189 K CA 1.747 57.516 56.287 -0.863 0.000 0.928 189 K CB -0.298 31.957 32.500 -0.409 0.000 0.713 189 K HN 0.262 nan 8.250 nan 0.000 0.442 190 A N 1.656 124.300 122.820 -0.292 0.000 1.908 190 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 190 A C 2.015 179.483 177.584 -0.194 0.000 1.181 190 A CA 1.604 53.520 52.037 -0.203 0.000 0.627 190 A CB -0.292 18.627 19.000 -0.135 0.000 0.818 190 A HN 0.197 nan 8.150 nan 0.000 0.445 191 K N -0.073 120.208 120.400 -0.198 0.000 2.148 191 K HA 0.041 4.360 4.320 -0.001 0.000 0.204 191 K C 2.200 178.737 176.600 -0.106 0.000 1.050 191 K CA 1.239 57.444 56.287 -0.137 0.000 0.942 191 K CB -0.828 31.596 32.500 -0.126 0.000 0.724 191 K HN 0.458 nan 8.250 nan 0.000 0.446 192 A N 0.986 123.729 122.820 -0.129 0.000 1.898 192 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 192 A C 2.446 180.048 177.584 0.030 0.000 1.181 192 A CA 1.398 53.463 52.037 0.047 0.000 0.620 192 A CB -0.572 18.557 19.000 0.215 0.000 0.819 192 A HN 0.057 nan 8.150 nan 0.000 0.442 193 V N 0.178 119.947 119.914 -0.242 0.000 2.626 193 V HA -0.151 3.969 4.120 -0.001 0.000 0.252 193 V C 2.367 178.366 176.094 -0.157 0.000 1.067 193 V CA 1.368 63.446 62.300 -0.370 0.000 1.081 193 V CB -0.481 31.044 31.823 -0.496 0.000 0.686 193 V HN 0.596 nan 8.190 nan 0.000 0.468 194 L N -0.664 120.490 121.223 -0.115 0.000 2.201 194 L HA 0.003 4.343 4.340 -0.001 0.000 0.212 194 L C 1.158 178.007 176.870 -0.034 0.000 1.105 194 L CA 1.671 56.469 54.840 -0.070 0.000 0.775 194 L CB -0.299 41.719 42.059 -0.068 0.000 0.913 194 L HN 0.485 nan 8.230 nan 0.000 0.440 195 C N 2.777 122.071 119.300 -0.010 0.000 3.169 195 C HA 0.385 4.845 4.460 -0.001 0.000 0.232 195 C C -2.178 172.847 174.990 0.058 0.000 1.316 195 C CA -1.645 57.383 59.018 0.017 0.000 1.545 195 C CB 0.104 27.854 27.740 0.015 0.000 1.785 195 C HN 0.192 nan 8.230 nan 0.000 0.454 196 P HA 0.259 nan 4.420 nan 0.000 0.265 196 P C 0.898 178.247 177.300 0.082 0.000 1.193 196 P CA 1.883 65.050 63.100 0.112 0.000 0.765 196 P CB 0.686 32.442 31.700 0.093 0.000 0.823 197 G N 1.351 110.206 108.800 0.091 0.000 2.284 197 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.230 197 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.230 197 G C 0.001 174.935 174.900 0.056 0.000 1.021 197 G CA 0.057 45.192 45.100 0.058 0.000 0.619 197 G HN 0.703 nan 8.290 nan 0.000 0.510 198 V N 2.035 121.990 119.914 0.068 0.000 2.530 198 V HA 0.563 4.682 4.120 -0.001 0.000 0.282 198 V C 0.583 176.730 176.094 0.088 0.000 1.048 198 V CA 0.112 62.452 62.300 0.066 0.000 0.997 198 V CB 1.547 33.405 31.823 0.059 0.000 0.987 198 V HN 0.427 nan 8.190 nan 0.000 0.477 199 E N 6.329 126.575 120.200 0.077 0.000 2.229 199 E HA 0.406 4.755 4.350 -0.001 0.000 0.283 199 E C -0.937 175.737 176.600 0.124 0.000 1.030 199 E CA -0.439 56.018 56.400 0.094 0.000 0.836 199 E CB 0.905 30.641 29.700 0.061 0.000 1.068 199 E HN 0.703 nan 8.360 nan 0.000 0.401 200 I N 4.015 124.705 120.570 0.199 0.000 2.433 200 I HA 0.270 4.439 4.170 -0.001 0.000 0.292 200 I C 0.026 176.359 176.117 0.359 0.000 1.001 200 I CA -0.676 60.769 61.300 0.242 0.000 1.119 200 I CB 1.988 40.118 38.000 0.217 0.000 1.289 200 I HN 0.555 nan 8.210 nan 0.000 0.438 201 T N 2.389 117.109 114.554 0.277 0.000 2.916 201 T HA 0.654 5.003 4.350 -0.001 0.000 0.292 201 T C -1.013 173.904 174.700 0.362 0.000 1.055 201 T CA -0.677 61.578 62.100 0.258 0.000 1.009 201 T CB 2.412 71.337 68.868 0.095 0.000 1.118 201 T HN 0.302 nan 8.240 nan 0.000 0.497 202 F N 1.651 121.677 119.950 0.127 0.000 2.659 202 F HA 0.591 5.118 4.527 -0.000 0.000 0.342 202 F C -0.637 175.143 175.800 -0.033 0.000 1.168 202 F CA -1.517 56.531 58.000 0.081 0.000 1.003 202 F CB 1.607 40.744 39.000 0.229 0.000 1.267 202 F HN 0.812 nan 8.300 nan 0.000 0.463 203 K N 4.705 124.909 120.400 -0.326 0.000 2.253 203 K HA 0.245 4.564 4.320 -0.001 0.000 0.277 203 K C -1.105 175.051 176.600 -0.740 0.000 1.053 203 K CA -0.421 55.582 56.287 -0.474 0.000 0.892 203 K CB 0.625 32.955 32.500 -0.283 0.000 1.102 203 K HN 0.581 nan 8.250 nan 0.000 0.469 204 D N 4.478 124.402 120.400 -0.793 0.000 2.454 204 D HA 0.076 4.715 4.640 -0.001 0.000 0.225 204 D C -0.213 175.878 176.300 -0.347 0.000 1.081 204 D CA -0.154 53.455 54.000 -0.652 0.000 0.864 204 D CB 1.061 41.483 40.800 -0.631 0.000 1.040 204 D HN 0.592 nan 8.370 nan 0.000 0.517 205 E N 2.700 122.729 120.200 -0.284 0.000 2.476 205 E HA 0.091 4.441 4.350 -0.001 0.000 0.191 205 E C 1.337 177.871 176.600 -0.110 0.000 1.064 205 E CA 0.060 56.344 56.400 -0.193 0.000 0.866 205 E CB 0.841 30.413 29.700 -0.212 0.000 0.952 205 E HN 0.601 nan 8.360 nan 0.000 0.492 206 I N 0.332 120.843 120.570 -0.098 0.000 2.512 206 I HA -0.117 4.052 4.170 -0.001 0.000 0.247 206 I C 1.229 177.317 176.117 -0.047 0.000 1.094 206 I CA 0.858 62.133 61.300 -0.042 0.000 1.427 206 I CB 0.081 38.077 38.000 -0.007 0.000 1.149 206 I HN 0.002 nan 8.210 nan 0.000 0.438 207 N N 0.640 119.298 118.700 -0.071 0.000 2.280 207 N HA 0.047 4.786 4.740 -0.001 0.000 0.192 207 N C -0.578 174.879 175.510 -0.088 0.000 1.109 207 N CA -0.023 52.989 53.050 -0.062 0.000 0.855 207 N CB 0.227 38.683 38.487 -0.051 0.000 0.974 207 N HN 0.121 nan 8.380 nan 0.000 0.482 208 N N 0.911 119.542 118.700 -0.116 0.000 2.708 208 N HA -0.139 4.601 4.740 -0.001 0.000 0.255 208 N C -1.072 174.355 175.510 -0.138 0.000 1.046 208 N CA 1.368 54.345 53.050 -0.122 0.000 0.715 208 N CB -1.646 36.791 38.487 -0.083 0.000 0.895 208 N HN 0.462 nan 8.380 nan 0.000 0.545 209 T N -3.159 111.279 114.554 -0.193 0.000 2.896 209 T HA 0.720 5.069 4.350 -0.001 0.000 0.297 209 T C -0.546 173.993 174.700 -0.269 0.000 1.108 209 T CA -0.936 61.045 62.100 -0.199 0.000 1.004 209 T CB 3.344 72.107 68.868 -0.175 0.000 1.159 209 T HN 0.229 nan 8.240 nan 0.000 0.499 210 E N 0.522 120.584 120.200 -0.231 0.000 2.275 210 E HA 0.449 4.799 4.350 -0.001 0.000 0.270 210 E C -1.324 175.131 176.600 -0.242 0.000 0.882 210 E CA -0.613 55.638 56.400 -0.248 0.000 0.758 210 E CB 1.883 31.466 29.700 -0.194 0.000 1.195 210 E HN 0.684 nan 8.360 nan 0.000 0.419 211 Q N 2.773 122.414 119.800 -0.265 0.000 2.342 211 Q HA 0.558 4.897 4.340 -0.001 0.000 0.267 211 Q C -0.937 174.748 176.000 -0.525 0.000 1.038 211 Q CA -0.855 54.666 55.803 -0.470 0.000 0.832 211 Q CB 2.493 30.861 28.738 -0.616 0.000 1.323 211 Q HN 0.360 nan 8.270 nan 0.000 0.448 212 R N 1.334 121.457 120.500 -0.629 0.000 2.561 212 R HA 0.494 4.834 4.340 -0.001 0.000 0.297 212 R C -1.217 174.809 176.300 -0.457 0.000 0.969 212 R CA -0.609 55.275 56.100 -0.360 0.000 0.879 212 R CB 1.990 32.170 30.300 -0.200 0.000 1.178 212 R HN 0.525 nan 8.270 nan 0.000 0.445 213 W N 1.894 123.178 121.300 -0.027 0.000 2.819 213 W HA 0.540 5.199 4.660 -0.001 0.000 0.337 213 W C -0.602 175.850 176.519 -0.112 0.000 1.077 213 W CA -0.838 56.457 57.345 -0.084 0.000 1.226 213 W CB 2.173 31.683 29.460 0.083 0.000 1.419 213 W HN 0.431 nan 8.180 nan 0.000 0.502 214 C N 4.291 123.547 119.300 -0.073 0.000 3.080 214 C HA 0.427 4.886 4.460 -0.001 0.000 0.388 214 C C -0.749 174.132 174.990 -0.182 0.000 1.079 214 C CA -0.486 58.511 59.018 -0.036 0.000 1.289 214 C CB -0.788 26.944 27.740 -0.014 0.000 1.702 214 C HN 0.630 nan 8.230 nan 0.000 0.516 215 Y N 0.000 120.353 120.300 0.088 0.000 2.660 215 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 215 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 215 Y CB 0.000 38.496 38.460 0.059 0.000 1.050 215 Y HN 0.000 nan 8.280 nan 0.000 0.758