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 1ogd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKHGILNSH LAKILADLGH TDKIVIADAG LPVPDGVLKI DLSLKPGLPA DATA SEQUENCE FQDTAAVLAE EMAVEKVIAA AEIKASNQEN AKFLENLFSE QEIEYLSHEE DATA SEQUENCE FKLLTKDAKA VIRTGEFTPY ANCILQAGVL F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 K N 1.681 122.047 120.400 -0.056 0.000 2.379 2 K HA 0.187 4.507 4.320 -0.000 0.000 0.284 2 K C 0.389 176.919 176.600 -0.116 0.000 1.044 2 K CA 0.211 56.457 56.287 -0.069 0.000 0.974 2 K CB 0.848 33.324 32.500 -0.040 0.000 0.962 2 K HN 0.529 nan 8.250 nan 0.000 0.474 3 K N 2.263 122.532 120.400 -0.218 0.000 2.031 3 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 3 K C 0.499 176.852 176.600 -0.411 0.000 1.049 3 K CA 0.983 57.031 56.287 -0.400 0.000 0.939 3 K CB 0.017 32.094 32.500 -0.704 0.000 0.717 3 K HN 0.610 nan 8.250 nan 0.000 0.438 4 H N -1.114 117.956 119.070 0.000 0.000 2.676 4 H HA 0.458 5.014 4.556 -0.000 0.000 0.352 4 H C 0.661 175.991 175.328 0.003 0.000 1.193 4 H CA 0.019 56.068 56.048 0.002 0.000 1.243 4 H CB 1.344 31.108 29.762 0.004 0.000 1.751 4 H HN 0.370 nan 8.280 nan 0.000 0.567 5 G N 0.080 108.969 108.800 0.149 0.000 2.728 5 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.294 5 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.294 5 G C -0.355 174.576 174.900 0.051 0.000 1.342 5 G CA -0.376 44.772 45.100 0.080 0.000 0.866 5 G HN 0.700 nan 8.290 nan 0.000 0.534 6 I N 0.207 120.800 120.570 0.039 0.000 2.752 6 I HA 0.208 4.377 4.170 -0.000 0.000 0.287 6 I C 1.886 178.013 176.117 0.016 0.000 1.188 6 I CA -0.291 61.026 61.300 0.028 0.000 1.427 6 I CB 0.799 38.817 38.000 0.031 0.000 1.365 6 I HN 0.745 nan 8.210 nan 0.000 0.585 7 L N 7.372 128.600 121.223 0.009 0.000 2.109 7 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 7 L C 1.203 178.061 176.870 -0.021 0.000 1.086 7 L CA 1.264 56.101 54.840 -0.005 0.000 0.760 7 L CB -0.620 41.437 42.059 -0.004 0.000 0.910 7 L HN 0.655 nan 8.230 nan 0.000 0.437 8 N N -0.264 118.428 118.700 -0.013 0.000 2.452 8 N HA -0.088 4.652 4.740 -0.000 0.000 0.266 8 N C 1.269 176.742 175.510 -0.063 0.000 1.209 8 N CA 0.692 53.721 53.050 -0.035 0.000 0.929 8 N CB 1.108 39.601 38.487 0.011 0.000 1.063 8 N HN 0.450 nan 8.380 nan 0.000 0.472 9 S N 4.098 119.704 115.700 -0.156 0.000 2.368 9 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 9 S C 1.449 175.982 174.600 -0.112 0.000 1.030 9 S CA 0.834 58.937 58.200 -0.162 0.000 0.999 9 S CB -0.398 62.661 63.200 -0.233 0.000 0.844 9 S HN 0.675 nan 8.310 nan 0.000 0.459 10 H N 1.959 121.038 119.070 0.015 0.000 2.321 10 H HA 0.130 4.686 4.556 -0.000 0.000 0.300 10 H C 2.274 177.613 175.328 0.018 0.000 1.087 10 H CA 1.476 57.534 56.048 0.016 0.000 1.319 10 H CB -0.671 29.101 29.762 0.016 0.000 1.379 10 H HN 0.367 nan 8.280 nan 0.000 0.501 11 L N 0.241 121.544 121.223 0.134 0.000 2.093 11 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 11 L C 2.889 179.794 176.870 0.058 0.000 1.085 11 L CA 0.843 55.734 54.840 0.085 0.000 0.755 11 L CB -0.575 41.525 42.059 0.068 0.000 0.904 11 L HN 0.213 nan 8.230 nan 0.000 0.435 12 A N 0.475 123.320 122.820 0.041 0.000 1.908 12 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 12 A C 2.307 179.913 177.584 0.037 0.000 1.181 12 A CA 1.862 53.918 52.037 0.032 0.000 0.627 12 A CB -0.368 18.640 19.000 0.015 0.000 0.818 12 A HN 0.356 nan 8.150 nan 0.000 0.445 13 K N -0.616 119.811 120.400 0.044 0.000 2.097 13 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 13 K C 1.734 178.361 176.600 0.044 0.000 1.050 13 K CA 1.203 57.517 56.287 0.045 0.000 0.938 13 K CB -0.233 32.301 32.500 0.057 0.000 0.718 13 K HN 0.391 nan 8.250 nan 0.000 0.442 14 I N 1.344 121.943 120.570 0.050 0.000 2.233 14 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 14 I C 2.220 178.359 176.117 0.037 0.000 1.093 14 I CA 1.374 62.699 61.300 0.041 0.000 1.380 14 I CB -0.959 37.067 38.000 0.044 0.000 1.067 14 I HN 0.163 nan 8.210 nan 0.000 0.413 15 L N 0.744 121.991 121.223 0.040 0.000 2.083 15 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 15 L C 2.779 179.672 176.870 0.038 0.000 1.083 15 L CA 1.293 56.156 54.840 0.039 0.000 0.752 15 L CB -0.781 41.303 42.059 0.041 0.000 0.899 15 L HN 0.186 nan 8.230 nan 0.000 0.433 16 A N -0.403 122.439 122.820 0.037 0.000 1.978 16 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 16 A C 1.804 179.409 177.584 0.035 0.000 1.170 16 A CA 1.987 54.046 52.037 0.036 0.000 0.636 16 A CB -0.354 18.665 19.000 0.033 0.000 0.810 16 A HN 0.374 nan 8.150 nan 0.000 0.448 17 D N -0.747 119.673 120.400 0.033 0.000 2.350 17 D HA 0.169 4.809 4.640 -0.000 0.000 0.213 17 D C 0.304 176.624 176.300 0.032 0.000 1.031 17 D CA -0.042 53.976 54.000 0.031 0.000 0.861 17 D CB -0.037 40.778 40.800 0.026 0.000 0.926 17 D HN 0.366 nan 8.370 nan 0.000 0.520 18 L N 1.015 122.258 121.223 0.034 0.000 2.540 18 L HA 0.200 4.540 4.340 -0.000 0.000 0.276 18 L C 1.178 178.074 176.870 0.043 0.000 1.212 18 L CA 0.106 54.966 54.840 0.034 0.000 0.893 18 L CB 0.642 42.722 42.059 0.034 0.000 1.138 18 L HN -0.078 nan 8.230 nan 0.000 0.491 19 G N 1.002 109.829 108.800 0.045 0.000 2.685 19 G HA2 0.244 4.204 3.960 -0.000 0.000 0.298 19 G HA3 0.244 4.204 3.960 -0.000 0.000 0.298 19 G C -1.150 173.806 174.900 0.092 0.000 1.277 19 G CA -0.601 44.537 45.100 0.064 0.000 0.986 19 G HN 0.708 nan 8.290 nan 0.000 0.487 20 H N -0.208 118.841 119.070 -0.035 0.000 3.157 20 H HA 0.137 4.693 4.556 -0.000 0.000 0.299 20 H C 1.482 176.783 175.328 -0.044 0.000 0.961 20 H CA 1.598 57.611 56.048 -0.057 0.000 1.428 20 H CB 0.399 30.108 29.762 -0.088 0.000 1.459 20 H HN 1.004 nan 8.280 nan 0.000 0.566 21 T N 0.454 115.002 114.554 -0.011 0.000 5.983 21 T HA -0.214 4.136 4.350 -0.000 0.000 0.274 21 T C 0.047 174.710 174.700 -0.060 0.000 2.195 21 T CA 0.754 62.777 62.100 -0.128 0.000 3.709 21 T CB -1.573 67.140 68.868 -0.258 0.000 0.873 21 T HN 0.647 nan 8.240 nan 0.000 1.045 22 D N 2.388 122.776 120.400 -0.019 0.000 2.400 22 D HA 0.530 5.170 4.640 -0.000 0.000 0.238 22 D C 0.471 176.757 176.300 -0.024 0.000 1.157 22 D CA 0.302 54.291 54.000 -0.019 0.000 0.889 22 D CB 0.725 41.526 40.800 0.000 0.000 1.199 22 D HN 0.650 nan 8.370 nan 0.000 0.436 23 K N 0.773 121.153 120.400 -0.034 0.000 2.375 23 K HA 0.655 4.975 4.320 -0.000 0.000 0.249 23 K C -0.325 176.256 176.600 -0.031 0.000 0.942 23 K CA -0.785 55.477 56.287 -0.041 0.000 0.806 23 K CB 2.181 34.640 32.500 -0.069 0.000 1.227 23 K HN 0.424 nan 8.250 nan 0.000 0.430 24 I N -1.910 118.648 120.570 -0.021 0.000 2.934 24 I HA 0.660 4.830 4.170 -0.000 0.000 0.306 24 I C -0.956 175.164 176.117 0.005 0.000 1.110 24 I CA -1.261 60.037 61.300 -0.003 0.000 1.019 24 I CB 2.029 40.040 38.000 0.017 0.000 1.227 24 I HN 0.182 nan 8.210 nan 0.000 0.434 25 V N 4.883 124.811 119.914 0.023 0.000 2.604 25 V HA 0.512 4.632 4.120 -0.000 0.000 0.305 25 V C -0.131 176.034 176.094 0.117 0.000 1.043 25 V CA -0.471 61.868 62.300 0.066 0.000 0.888 25 V CB 1.928 33.771 31.823 0.034 0.000 0.995 25 V HN 0.543 nan 8.190 nan 0.000 0.429 26 I N 3.691 124.376 120.570 0.192 0.000 2.362 26 I HA 0.768 4.938 4.170 -0.000 0.000 0.289 26 I C 0.246 176.553 176.117 0.317 0.000 0.994 26 I CA -0.270 61.162 61.300 0.220 0.000 1.158 26 I CB 1.672 39.791 38.000 0.198 0.000 1.315 26 I HN 0.743 nan 8.210 nan 0.000 0.451 27 A N 4.548 127.516 122.820 0.248 0.000 2.423 27 A HA 0.712 5.032 4.320 -0.000 0.000 0.304 27 A C -1.021 176.669 177.584 0.176 0.000 1.104 27 A CA -0.737 51.429 52.037 0.215 0.000 0.757 27 A CB 1.285 20.378 19.000 0.156 0.000 1.313 27 A HN 0.738 nan 8.150 nan 0.000 0.423 28 D N 0.161 120.614 120.400 0.088 0.000 2.433 28 D HA 0.457 5.097 4.640 -0.000 0.000 0.255 28 D C 1.014 177.320 176.300 0.011 0.000 1.226 28 D CA 0.121 54.144 54.000 0.037 0.000 1.015 28 D CB 0.642 41.396 40.800 -0.076 0.000 1.091 28 D HN 0.518 nan 8.370 nan 0.000 0.527 29 A N -0.639 122.168 122.820 -0.022 0.000 2.216 29 A HA 0.159 4.479 4.320 -0.000 0.000 0.214 29 A C 1.829 179.331 177.584 -0.136 0.000 1.160 29 A CA 1.315 53.322 52.037 -0.049 0.000 0.725 29 A CB -1.063 17.928 19.000 -0.014 0.000 0.784 29 A HN 0.663 nan 8.150 nan 0.000 0.472 30 G N -1.377 107.318 108.800 -0.175 0.000 2.850 30 G HA2 0.346 4.306 3.960 -0.000 0.000 0.211 30 G HA3 0.346 4.306 3.960 -0.000 0.000 0.211 30 G C 0.375 175.229 174.900 -0.078 0.000 1.124 30 G CA -0.170 44.832 45.100 -0.164 0.000 0.769 30 G HN 0.374 nan 8.290 nan 0.000 0.535 31 L N 3.360 124.566 121.223 -0.029 0.000 2.559 31 L HA 0.282 4.622 4.340 -0.000 0.000 0.274 31 L C -1.546 175.344 176.870 0.033 0.000 1.205 31 L CA -1.439 53.427 54.840 0.043 0.000 0.907 31 L CB 0.205 42.327 42.059 0.105 0.000 1.153 31 L HN -0.022 nan 8.230 nan 0.000 0.490 32 P HA 0.133 nan 4.420 nan 0.000 0.278 32 P C -1.238 176.072 177.300 0.016 0.000 1.238 32 P CA -0.330 62.781 63.100 0.018 0.000 0.794 32 P CB 1.274 32.984 31.700 0.016 0.000 0.955 33 V N 4.841 124.759 119.914 0.006 0.000 2.370 33 V HA 0.245 4.365 4.120 -0.000 0.000 0.279 33 V C -1.856 174.232 176.094 -0.011 0.000 1.029 33 V CA -1.602 60.697 62.300 -0.002 0.000 0.870 33 V CB 0.677 32.500 31.823 -0.000 0.000 0.984 33 V HN 0.586 nan 8.190 nan 0.000 0.451 34 P HA 0.087 nan 4.420 nan 0.000 0.268 34 P C -0.330 176.958 177.300 -0.021 0.000 1.208 34 P CA -0.192 62.894 63.100 -0.025 0.000 0.777 34 P CB 0.371 32.048 31.700 -0.038 0.000 0.875 35 D N 0.807 121.196 120.400 -0.018 0.000 2.443 35 D HA 0.217 4.857 4.640 -0.000 0.000 0.239 35 D C 1.526 177.815 176.300 -0.018 0.000 1.136 35 D CA 1.478 55.468 54.000 -0.016 0.000 0.879 35 D CB 0.586 41.378 40.800 -0.014 0.000 1.195 35 D HN 0.683 nan 8.370 nan 0.000 0.443 36 G N 0.965 109.756 108.800 -0.016 0.000 2.225 36 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.254 36 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.254 36 G C 0.337 175.226 174.900 -0.018 0.000 0.988 36 G CA 0.149 45.240 45.100 -0.016 0.000 0.625 36 G HN 0.501 nan 8.290 nan 0.000 0.527 37 V N 2.213 122.114 119.914 -0.020 0.000 2.432 37 V HA 0.598 4.718 4.120 -0.000 0.000 0.275 37 V C 0.858 176.941 176.094 -0.018 0.000 1.043 37 V CA -0.575 61.712 62.300 -0.021 0.000 0.925 37 V CB 1.526 33.333 31.823 -0.027 0.000 0.985 37 V HN 0.527 nan 8.190 nan 0.000 0.466 38 L N 5.563 126.776 121.223 -0.016 0.000 2.499 38 L HA 0.219 4.559 4.340 -0.000 0.000 0.273 38 L C 0.195 177.054 176.870 -0.017 0.000 1.195 38 L CA 0.751 55.580 54.840 -0.018 0.000 0.882 38 L CB 0.117 42.167 42.059 -0.014 0.000 1.133 38 L HN 0.717 nan 8.230 nan 0.000 0.483 39 K N 6.262 126.647 120.400 -0.025 0.000 2.358 39 K HA 0.513 4.833 4.320 -0.000 0.000 0.260 39 K C -1.366 175.210 176.600 -0.040 0.000 0.956 39 K CA -0.515 55.760 56.287 -0.020 0.000 0.834 39 K CB 0.761 33.252 32.500 -0.015 0.000 1.102 39 K HN 0.702 nan 8.250 nan 0.000 0.431 40 I N 3.616 124.173 120.570 -0.022 0.000 2.390 40 I HA 0.129 4.299 4.170 -0.000 0.000 0.283 40 I C -0.684 175.437 176.117 0.007 0.000 1.016 40 I CA -0.794 60.484 61.300 -0.036 0.000 1.151 40 I CB 1.492 39.493 38.000 0.001 0.000 1.293 40 I HN 0.551 nan 8.210 nan 0.000 0.458 41 D N 7.033 127.433 120.400 -0.001 0.000 2.359 41 D HA 0.297 4.937 4.640 -0.000 0.000 0.230 41 D C 0.487 176.817 176.300 0.049 0.000 1.118 41 D CA -0.104 53.914 54.000 0.029 0.000 0.844 41 D CB 1.395 42.208 40.800 0.021 0.000 1.059 41 D HN 0.451 nan 8.370 nan 0.000 0.493 42 L N 2.217 123.478 121.223 0.063 0.000 2.585 42 L HA 0.082 4.421 4.340 -0.000 0.000 0.226 42 L C 1.156 178.061 176.870 0.060 0.000 1.113 42 L CA -0.172 54.709 54.840 0.067 0.000 0.876 42 L CB -0.141 41.958 42.059 0.067 0.000 1.072 42 L HN 0.302 nan 8.230 nan 0.000 0.468 43 S N 0.027 115.766 115.700 0.064 0.000 2.563 43 S HA 0.076 4.546 4.470 -0.000 0.000 0.284 43 S C 0.466 175.095 174.600 0.047 0.000 1.331 43 S CA -0.292 57.947 58.200 0.065 0.000 1.047 43 S CB 1.644 64.897 63.200 0.089 0.000 0.859 43 S HN 0.159 nan 8.310 nan 0.000 0.514 44 L N 1.301 122.543 121.223 0.033 0.000 2.663 44 L HA 0.510 4.849 4.340 -0.000 0.000 0.218 44 L C 0.180 177.050 176.870 -0.001 0.000 1.043 44 L CA 0.983 55.833 54.840 0.017 0.000 0.876 44 L CB -0.208 41.857 42.059 0.010 0.000 1.263 44 L HN 1.045 nan 8.230 nan 0.000 0.486 45 K N -1.703 118.685 120.400 -0.019 0.000 2.615 45 K HA 0.473 4.793 4.320 -0.000 0.000 0.291 45 K C -2.902 173.616 176.600 -0.137 0.000 1.017 45 K CA -1.797 54.447 56.287 -0.072 0.000 0.882 45 K CB 0.644 33.099 32.500 -0.075 0.000 1.522 45 K HN -0.366 nan 8.250 nan 0.000 0.412 46 P HA 0.016 nan 4.420 nan 0.000 0.260 46 P C 0.494 177.627 177.300 -0.279 0.000 1.185 46 P CA 1.854 64.592 63.100 -0.602 0.000 0.763 46 P CB 0.344 31.425 31.700 -1.033 0.000 0.776 47 G N 2.099 110.826 108.800 -0.121 0.000 2.176 47 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.253 47 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.253 47 G C -0.405 174.489 174.900 -0.011 0.000 0.979 47 G CA -0.086 44.993 45.100 -0.035 0.000 0.641 47 G HN 0.594 nan 8.290 nan 0.000 0.530 48 L N 1.497 122.714 121.223 -0.011 0.000 2.446 48 L HA 0.741 5.080 4.340 -0.000 0.000 0.268 48 L C -2.551 174.333 176.870 0.024 0.000 0.975 48 L CA -2.421 52.420 54.840 0.002 0.000 0.848 48 L CB 1.932 43.982 42.059 -0.014 0.000 1.225 48 L HN -0.102 nan 8.230 nan 0.000 0.410 49 P HA 0.462 nan 4.420 nan 0.000 0.276 49 P C -1.115 176.212 177.300 0.045 0.000 1.244 49 P CA -0.466 62.652 63.100 0.030 0.000 0.801 49 P CB 0.874 32.592 31.700 0.030 0.000 1.006 50 A N 1.231 124.066 122.820 0.026 0.000 2.302 50 A HA 0.287 4.606 4.320 -0.000 0.000 0.285 50 A C 0.832 178.446 177.584 0.049 0.000 1.105 50 A CA -0.358 51.704 52.037 0.041 0.000 0.816 50 A CB -0.510 18.488 19.000 -0.004 0.000 1.067 50 A HN 0.628 nan 8.150 nan 0.000 0.489 51 F N 0.626 120.542 119.950 -0.058 0.000 2.091 51 F HA -0.246 4.280 4.527 -0.000 0.000 0.299 51 F C 2.308 178.024 175.800 -0.141 0.000 1.103 51 F CA 2.638 60.605 58.000 -0.056 0.000 1.228 51 F CB -0.195 38.777 39.000 -0.047 0.000 0.984 51 F HN 0.754 nan 8.300 nan 0.000 0.477 52 Q N -0.102 119.487 119.800 -0.351 0.000 2.050 52 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 52 Q C 1.913 177.677 176.000 -0.394 0.000 0.980 52 Q CA 1.728 56.995 55.803 -0.894 0.000 0.840 52 Q CB -0.483 27.539 28.738 -1.193 0.000 0.898 52 Q HN 0.448 nan 8.270 nan 0.000 0.424 53 D N 0.145 120.426 120.400 -0.199 0.000 2.117 53 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 53 D C 1.925 178.194 176.300 -0.052 0.000 0.987 53 D CA 1.544 55.504 54.000 -0.068 0.000 0.829 53 D CB -0.263 40.514 40.800 -0.037 0.000 0.961 53 D HN 0.216 nan 8.370 nan 0.000 0.460 54 T N 0.855 115.356 114.554 -0.088 0.000 2.737 54 T HA -0.079 4.271 4.350 -0.000 0.000 0.265 54 T C 2.068 176.724 174.700 -0.072 0.000 1.038 54 T CA 1.455 63.518 62.100 -0.062 0.000 1.144 54 T CB -0.283 68.556 68.868 -0.047 0.000 0.866 54 T HN 0.189 nan 8.240 nan 0.000 0.434 55 A N 1.460 124.171 122.820 -0.182 0.000 1.933 55 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 55 A C 2.623 180.250 177.584 0.072 0.000 1.175 55 A CA 1.821 53.815 52.037 -0.073 0.000 0.628 55 A CB -1.048 17.833 19.000 -0.199 0.000 0.814 55 A HN 0.508 nan 8.150 nan 0.000 0.444 56 A N -0.562 122.313 122.820 0.090 0.000 1.902 56 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 56 A C 2.230 179.828 177.584 0.022 0.000 1.181 56 A CA 1.775 53.854 52.037 0.070 0.000 0.623 56 A CB -0.921 18.160 19.000 0.134 0.000 0.818 56 A HN 0.385 nan 8.150 nan 0.000 0.443 57 V N 0.155 120.085 119.914 0.027 0.000 2.295 57 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 57 V C 2.515 178.630 176.094 0.035 0.000 1.049 57 V CA 1.560 63.875 62.300 0.024 0.000 1.024 57 V CB -0.682 31.154 31.823 0.022 0.000 0.648 57 V HN 0.482 nan 8.190 nan 0.000 0.447 58 L N 0.187 121.441 121.223 0.050 0.000 2.083 58 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 58 L C 2.718 179.647 176.870 0.099 0.000 1.083 58 L CA 2.398 57.283 54.840 0.074 0.000 0.752 58 L CB -1.740 40.373 42.059 0.088 0.000 0.899 58 L HN 0.396 nan 8.230 nan 0.000 0.433 59 A N 0.585 123.468 122.820 0.106 0.000 1.940 59 A HA -0.221 4.098 4.320 -0.000 0.000 0.219 59 A C 2.031 179.635 177.584 0.034 0.000 1.176 59 A CA 1.788 53.879 52.037 0.090 0.000 0.631 59 A CB -0.454 18.463 19.000 -0.138 0.000 0.814 59 A HN 0.682 nan 8.150 nan 0.000 0.446 60 E N -1.364 118.842 120.200 0.010 0.000 2.478 60 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 60 E C 0.747 177.359 176.600 0.020 0.000 1.045 60 E CA 0.605 57.007 56.400 0.003 0.000 0.868 60 E CB 0.071 29.766 29.700 -0.008 0.000 0.885 60 E HN 0.471 nan 8.360 nan 0.000 0.505 61 E N 0.285 120.506 120.200 0.035 0.000 2.511 61 E HA 0.233 4.582 4.350 -0.000 0.000 0.209 61 E C 0.091 176.717 176.600 0.043 0.000 0.986 61 E CA 0.105 56.528 56.400 0.037 0.000 0.974 61 E CB 0.869 30.593 29.700 0.039 0.000 1.030 61 E HN 0.309 nan 8.360 nan 0.000 0.490 62 M N 0.491 120.123 119.600 0.055 0.000 2.393 62 M HA 0.541 5.021 4.480 -0.000 0.000 0.299 62 M C -1.481 174.858 176.300 0.065 0.000 1.103 62 M CA -0.704 54.631 55.300 0.058 0.000 0.910 62 M CB 2.076 34.716 32.600 0.066 0.000 1.659 62 M HN -0.110 nan 8.290 nan 0.000 0.445 63 A N 4.765 127.612 122.820 0.046 0.000 2.376 63 A HA 0.546 4.866 4.320 -0.000 0.000 0.298 63 A C -0.793 176.820 177.584 0.048 0.000 1.271 63 A CA -0.431 51.630 52.037 0.040 0.000 0.926 63 A CB -0.289 18.715 19.000 0.007 0.000 1.141 63 A HN 0.623 nan 8.150 nan 0.000 0.539 64 V N 3.709 123.672 119.914 0.081 0.000 2.394 64 V HA 0.241 4.361 4.120 -0.000 0.000 0.282 64 V C 0.973 177.094 176.094 0.045 0.000 1.031 64 V CA 0.081 62.417 62.300 0.060 0.000 0.881 64 V CB 1.140 33.014 31.823 0.086 0.000 0.982 64 V HN 1.091 nan 8.190 nan 0.000 0.451 65 E N 3.432 123.644 120.200 0.020 0.000 2.460 65 E HA 0.254 4.604 4.350 -0.000 0.000 0.200 65 E C 0.430 177.028 176.600 -0.003 0.000 1.011 65 E CA -0.216 56.199 56.400 0.024 0.000 0.912 65 E CB 0.931 30.666 29.700 0.058 0.000 0.953 65 E HN 0.549 nan 8.360 nan 0.000 0.494 66 K N 0.704 121.073 120.400 -0.051 0.000 2.569 66 K HA 0.339 4.659 4.320 -0.000 0.000 0.259 66 K C -1.943 174.556 176.600 -0.169 0.000 0.932 66 K CA -0.657 55.579 56.287 -0.085 0.000 0.833 66 K CB 2.472 34.938 32.500 -0.057 0.000 1.340 66 K HN -0.010 nan 8.250 nan 0.000 0.429 67 V N 4.697 124.482 119.914 -0.215 0.000 2.628 67 V HA 0.601 4.721 4.120 -0.000 0.000 0.306 67 V C -0.365 175.618 176.094 -0.184 0.000 1.045 67 V CA -0.791 61.336 62.300 -0.287 0.000 0.905 67 V CB 1.685 33.222 31.823 -0.477 0.000 0.997 67 V HN 0.636 nan 8.190 nan 0.000 0.436 68 I N 3.057 123.564 120.570 -0.105 0.000 2.499 68 I HA 0.823 4.993 4.170 -0.000 0.000 0.288 68 I C -0.022 176.160 176.117 0.108 0.000 1.048 68 I CA -0.440 60.842 61.300 -0.030 0.000 1.062 68 I CB 1.932 39.952 38.000 0.033 0.000 1.238 68 I HN 0.758 nan 8.210 nan 0.000 0.426 69 A N 4.208 126.981 122.820 -0.079 0.000 2.532 69 A HA 0.954 5.273 4.320 -0.000 0.000 0.290 69 A C -0.886 176.626 177.584 -0.119 0.000 1.143 69 A CA -0.721 51.235 52.037 -0.136 0.000 0.728 69 A CB 1.618 20.505 19.000 -0.188 0.000 1.317 69 A HN 0.752 nan 8.150 nan 0.000 0.414 70 A N -0.112 122.562 122.820 -0.243 0.000 2.331 70 A HA 0.591 4.911 4.320 -0.000 0.000 0.283 70 A C 1.289 178.928 177.584 0.092 0.000 1.142 70 A CA 0.250 52.248 52.037 -0.065 0.000 0.812 70 A CB 0.204 19.148 19.000 -0.093 0.000 1.074 70 A HN 2.177 nan 8.150 nan 0.000 0.497 71 A N 1.938 124.833 122.820 0.125 0.000 1.917 71 A HA -0.177 4.142 4.320 -0.000 0.000 0.219 71 A C 1.636 179.143 177.584 -0.130 0.000 1.182 71 A CA 2.268 54.331 52.037 0.043 0.000 0.633 71 A CB -0.632 18.360 19.000 -0.015 0.000 0.819 71 A HN 0.882 nan 8.150 nan 0.000 0.448 72 E N -0.350 119.688 120.200 -0.270 0.000 2.233 72 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 72 E C 1.661 177.988 176.600 -0.456 0.000 1.004 72 E CA 1.041 57.114 56.400 -0.545 0.000 0.819 72 E CB -0.479 28.471 29.700 -1.249 0.000 0.738 72 E HN 0.756 nan 8.360 nan 0.000 0.478 73 I N 0.567 120.988 120.570 -0.248 0.000 2.361 73 I HA -0.331 3.839 4.170 -0.000 0.000 0.251 73 I C 1.590 177.676 176.117 -0.053 0.000 1.133 73 I CA 1.292 62.543 61.300 -0.082 0.000 1.413 73 I CB 0.066 38.074 38.000 0.013 0.000 1.073 73 I HN 0.065 nan 8.210 nan 0.000 0.424 74 K N 0.579 120.931 120.400 -0.080 0.000 2.147 74 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 74 K C 1.979 178.527 176.600 -0.087 0.000 1.049 74 K CA 1.455 57.685 56.287 -0.095 0.000 0.936 74 K CB -0.131 32.249 32.500 -0.200 0.000 0.722 74 K HN 0.430 nan 8.250 nan 0.000 0.446 75 A N 0.375 123.127 122.820 -0.113 0.000 1.901 75 A HA 0.020 4.340 4.320 -0.000 0.000 0.210 75 A C 2.016 179.562 177.584 -0.064 0.000 1.208 75 A CA 0.893 52.875 52.037 -0.092 0.000 0.644 75 A CB -0.007 18.925 19.000 -0.113 0.000 0.863 75 A HN 0.108 nan 8.150 nan 0.000 0.454 76 S N -0.127 115.529 115.700 -0.074 0.000 2.478 76 S HA 0.066 4.536 4.470 -0.000 0.000 0.222 76 S C 0.776 175.388 174.600 0.019 0.000 1.008 76 S CA 0.307 58.504 58.200 -0.006 0.000 0.928 76 S CB 0.014 63.251 63.200 0.062 0.000 0.781 76 S HN 0.520 nan 8.310 nan 0.000 0.518 77 N N 1.048 119.752 118.700 0.006 0.000 2.711 77 N HA 0.199 4.938 4.740 -0.000 0.000 0.263 77 N C 0.429 175.951 175.510 0.020 0.000 1.667 77 N CA 0.034 53.090 53.050 0.011 0.000 0.785 77 N CB 0.922 39.408 38.487 -0.002 0.000 1.231 77 N HN 0.014 nan 8.380 nan 0.000 0.503 78 Q N 0.752 120.563 119.800 0.019 0.000 2.135 78 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 78 Q C 1.549 177.587 176.000 0.065 0.000 0.981 78 Q CA 1.782 57.604 55.803 0.032 0.000 0.856 78 Q CB 0.126 28.875 28.738 0.018 0.000 0.902 78 Q HN 0.623 nan 8.270 nan 0.000 0.425 79 E N -0.719 119.520 120.200 0.065 0.000 2.031 79 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 79 E C 1.457 178.148 176.600 0.152 0.000 0.994 79 E CA 1.243 57.699 56.400 0.094 0.000 0.800 79 E CB -0.090 29.653 29.700 0.071 0.000 0.752 79 E HN 0.439 nan 8.360 nan 0.000 0.447 80 N N 0.141 118.917 118.700 0.128 0.000 2.396 80 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 80 N C 1.523 177.201 175.510 0.280 0.000 1.028 80 N CA 0.890 54.062 53.050 0.203 0.000 0.893 80 N CB -0.017 38.502 38.487 0.054 0.000 0.967 80 N HN 0.195 nan 8.380 nan 0.000 0.440 81 A N 1.537 124.469 122.820 0.188 0.000 1.930 81 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 81 A C 2.168 179.894 177.584 0.237 0.000 1.175 81 A CA 1.097 53.259 52.037 0.209 0.000 0.627 81 A CB -0.148 18.929 19.000 0.128 0.000 0.815 81 A HN 0.189 nan 8.150 nan 0.000 0.443 82 K N -1.552 118.970 120.400 0.203 0.000 2.062 82 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 82 K C 1.768 178.493 176.600 0.208 0.000 1.051 82 K CA 1.253 57.644 56.287 0.173 0.000 0.941 82 K CB -0.335 32.244 32.500 0.132 0.000 0.719 82 K HN 0.462 nan 8.250 nan 0.000 0.440 83 F N 2.380 122.409 119.950 0.131 0.000 2.065 83 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 83 F C 1.851 177.742 175.800 0.151 0.000 1.112 83 F CA 1.474 59.550 58.000 0.128 0.000 1.212 83 F CB -0.255 38.846 39.000 0.168 0.000 0.975 83 F HN -0.098 nan 8.300 nan 0.000 0.476 84 L N -0.022 121.453 121.223 0.419 0.000 1.989 84 L HA -0.232 4.107 4.340 -0.000 0.000 0.211 84 L C 2.614 179.636 176.870 0.254 0.000 1.071 84 L CA 1.574 56.654 54.840 0.400 0.000 0.749 84 L CB -0.841 41.493 42.059 0.458 0.000 0.890 84 L HN 0.155 nan 8.230 nan 0.000 0.431 85 E N 0.249 120.571 120.200 0.204 0.000 2.085 85 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 85 E C 1.848 178.481 176.600 0.055 0.000 0.994 85 E CA 1.540 58.031 56.400 0.151 0.000 0.801 85 E CB -0.492 29.293 29.700 0.142 0.000 0.743 85 E HN 0.647 nan 8.360 nan 0.000 0.453 86 N N 0.405 119.090 118.700 -0.026 0.000 2.142 86 N HA -0.133 4.606 4.740 -0.000 0.000 0.186 86 N C 1.941 177.307 175.510 -0.241 0.000 1.023 86 N CA 0.474 53.452 53.050 -0.119 0.000 0.852 86 N CB -0.083 38.317 38.487 -0.144 0.000 0.998 86 N HN -0.015 nan 8.380 nan 0.000 0.424 87 L N 0.286 121.256 121.223 -0.423 0.000 2.056 87 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 87 L C 0.087 176.568 176.870 -0.647 0.000 1.078 87 L CA 1.647 56.090 54.840 -0.662 0.000 0.749 87 L CB -0.295 41.171 42.059 -0.989 0.000 0.901 87 L HN 0.039 nan 8.230 nan 0.000 0.433 88 F N -0.371 119.524 119.950 -0.092 0.000 2.732 88 F HA 0.272 4.799 4.527 -0.000 0.000 0.312 88 F C 1.777 177.561 175.800 -0.026 0.000 1.240 88 F CA -0.286 57.688 58.000 -0.043 0.000 1.211 88 F CB -0.304 38.687 39.000 -0.016 0.000 1.331 88 F HN -0.097 nan 8.300 nan 0.000 0.537 89 S N 0.099 115.822 115.700 0.039 0.000 2.353 89 S HA -0.207 4.262 4.470 -0.000 0.000 0.222 89 S C 1.954 176.587 174.600 0.055 0.000 1.035 89 S CA 1.596 59.817 58.200 0.034 0.000 1.025 89 S CB -0.105 63.087 63.200 -0.013 0.000 0.902 89 S HN 0.588 nan 8.310 nan 0.000 0.440 90 E N 0.566 120.797 120.200 0.053 0.000 2.158 90 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 90 E C 0.395 177.036 176.600 0.069 0.000 0.982 90 E CA 0.354 56.784 56.400 0.051 0.000 0.823 90 E CB 0.013 29.735 29.700 0.036 0.000 0.766 90 E HN 0.431 nan 8.360 nan 0.000 0.468 91 Q N 1.103 120.972 119.800 0.113 0.000 2.417 91 Q HA 0.073 4.412 4.340 -0.000 0.000 0.241 91 Q C -0.211 175.826 176.000 0.063 0.000 1.008 91 Q CA 0.255 56.115 55.803 0.095 0.000 0.901 91 Q CB 0.493 29.312 28.738 0.135 0.000 1.259 91 Q HN 0.064 nan 8.270 nan 0.000 0.489 92 E N 1.604 121.819 120.200 0.024 0.000 2.194 92 E HA 0.217 4.567 4.350 -0.000 0.000 0.284 92 E C -0.964 175.624 176.600 -0.019 0.000 1.035 92 E CA -0.171 56.237 56.400 0.014 0.000 0.836 92 E CB 0.417 30.120 29.700 0.006 0.000 1.070 92 E HN 0.485 nan 8.360 nan 0.000 0.401 93 I N 4.651 125.219 120.570 -0.003 0.000 2.330 93 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 93 I C 0.065 176.129 176.117 -0.089 0.000 1.001 93 I CA -0.445 60.809 61.300 -0.077 0.000 1.193 93 I CB 1.376 39.360 38.000 -0.027 0.000 1.345 93 I HN 0.576 nan 8.210 nan 0.000 0.461 94 E N 6.337 126.435 120.200 -0.170 0.000 2.183 94 E HA 0.414 4.763 4.350 -0.000 0.000 0.271 94 E C -1.746 174.723 176.600 -0.220 0.000 0.919 94 E CA -0.595 55.752 56.400 -0.087 0.000 0.781 94 E CB 1.403 31.085 29.700 -0.031 0.000 1.140 94 E HN 0.388 nan 8.360 nan 0.000 0.402 95 Y N 3.294 123.616 120.300 0.038 0.000 2.377 95 Y HA 0.486 5.036 4.550 -0.000 0.000 0.339 95 Y C -0.089 175.836 175.900 0.042 0.000 1.011 95 Y CA -0.575 57.547 58.100 0.036 0.000 1.093 95 Y CB 1.371 39.837 38.460 0.010 0.000 1.201 95 Y HN 0.376 nan 8.280 nan 0.000 0.455 96 L N 1.236 122.576 121.223 0.196 0.000 2.341 96 L HA 0.589 4.929 4.340 -0.000 0.000 0.254 96 L C -0.242 176.710 176.870 0.136 0.000 1.040 96 L CA -1.368 53.560 54.840 0.148 0.000 0.837 96 L CB 2.230 44.376 42.059 0.146 0.000 1.425 96 L HN 0.642 nan 8.230 nan 0.000 0.414 97 S N -2.087 113.678 115.700 0.107 0.000 2.584 97 S HA 0.013 4.483 4.470 -0.000 0.000 0.270 97 S C 0.843 175.540 174.600 0.162 0.000 1.346 97 S CA -0.051 58.208 58.200 0.098 0.000 1.018 97 S CB 0.724 63.969 63.200 0.076 0.000 0.899 97 S HN 0.752 nan 8.310 nan 0.000 0.542 98 H N 1.102 120.215 119.070 0.072 0.000 2.422 98 H HA -0.066 4.490 4.556 -0.000 0.000 0.298 98 H C 1.766 177.217 175.328 0.204 0.000 1.098 98 H CA 2.324 58.464 56.048 0.152 0.000 1.315 98 H CB -0.007 29.883 29.762 0.213 0.000 1.382 98 H HN 0.697 nan 8.280 nan 0.000 0.523 99 E N 0.677 120.949 120.200 0.121 0.000 2.047 99 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 99 E C 2.169 178.783 176.600 0.023 0.000 0.987 99 E CA 1.268 57.696 56.400 0.046 0.000 0.799 99 E CB -0.162 29.578 29.700 0.067 0.000 0.752 99 E HN 0.720 nan 8.360 nan 0.000 0.449 100 E N 0.038 120.272 120.200 0.057 0.000 2.106 100 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 100 E C 1.946 178.568 176.600 0.037 0.000 0.984 100 E CA 0.570 56.995 56.400 0.040 0.000 0.806 100 E CB -0.291 29.442 29.700 0.056 0.000 0.750 100 E HN 0.140 nan 8.360 nan 0.000 0.458 101 F N 2.286 122.192 119.950 -0.073 0.000 2.065 101 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 101 F C 2.075 177.799 175.800 -0.126 0.000 1.112 101 F CA 1.766 59.713 58.000 -0.089 0.000 1.212 101 F CB 0.005 38.956 39.000 -0.081 0.000 0.975 101 F HN -0.219 nan 8.300 nan 0.000 0.476 102 K N 0.176 120.532 120.400 -0.073 0.000 2.103 102 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 102 K C 2.064 178.570 176.600 -0.156 0.000 1.048 102 K CA 1.703 57.903 56.287 -0.147 0.000 0.930 102 K CB -0.367 32.059 32.500 -0.124 0.000 0.716 102 K HN 0.358 nan 8.250 nan 0.000 0.444 103 L N 0.126 121.279 121.223 -0.117 0.000 2.083 103 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 103 L C 1.935 178.725 176.870 -0.134 0.000 1.083 103 L CA 0.710 55.492 54.840 -0.097 0.000 0.752 103 L CB -0.358 41.664 42.059 -0.061 0.000 0.899 103 L HN 0.136 nan 8.230 nan 0.000 0.433 104 L N -0.237 120.872 121.223 -0.191 0.000 2.201 104 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 104 L C 2.793 179.513 176.870 -0.249 0.000 1.105 104 L CA 2.065 56.775 54.840 -0.216 0.000 0.775 104 L CB -1.244 40.659 42.059 -0.260 0.000 0.913 104 L HN 0.418 nan 8.230 nan 0.000 0.440 105 T N -3.901 110.465 114.554 -0.313 0.000 3.007 105 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 105 T C 1.733 176.346 174.700 -0.144 0.000 1.107 105 T CA 0.839 62.786 62.100 -0.254 0.000 1.118 105 T CB -0.328 68.390 68.868 -0.249 0.000 0.889 105 T HN 0.298 nan 8.240 nan 0.000 0.506 106 K N 0.946 121.273 120.400 -0.122 0.000 2.362 106 K HA -0.011 4.309 4.320 -0.000 0.000 0.200 106 K C 1.350 177.907 176.600 -0.072 0.000 1.046 106 K CA 1.103 57.342 56.287 -0.081 0.000 0.952 106 K CB 0.057 32.516 32.500 -0.068 0.000 0.753 106 K HN 0.402 nan 8.250 nan 0.000 0.466 107 D N 0.501 120.849 120.400 -0.087 0.000 2.360 107 D HA 0.069 4.709 4.640 -0.000 0.000 0.210 107 D C 0.220 176.479 176.300 -0.069 0.000 1.047 107 D CA 0.121 54.077 54.000 -0.073 0.000 0.854 107 D CB 0.349 41.102 40.800 -0.077 0.000 0.936 107 D HN 0.112 nan 8.370 nan 0.000 0.514 108 A N 1.145 123.918 122.820 -0.079 0.000 2.445 108 A HA 0.055 4.375 4.320 -0.000 0.000 0.242 108 A C 1.380 178.940 177.584 -0.040 0.000 1.075 108 A CA -0.047 51.951 52.037 -0.065 0.000 0.777 108 A CB 0.689 19.645 19.000 -0.074 0.000 1.013 108 A HN -0.172 nan 8.150 nan 0.000 0.493 109 K N 0.219 120.603 120.400 -0.027 0.000 2.296 109 K HA 0.261 4.581 4.320 -0.000 0.000 0.200 109 K C 0.501 177.096 176.600 -0.008 0.000 1.048 109 K CA 1.283 57.561 56.287 -0.014 0.000 0.966 109 K CB -0.324 32.174 32.500 -0.004 0.000 0.754 109 K HN 0.954 nan 8.250 nan 0.000 0.466 110 A N -0.269 122.546 122.820 -0.008 0.000 2.583 110 A HA 0.499 4.818 4.320 -0.000 0.000 0.292 110 A C -1.548 176.038 177.584 0.005 0.000 1.045 110 A CA -0.711 51.325 52.037 -0.001 0.000 0.672 110 A CB 1.259 20.265 19.000 0.011 0.000 1.283 110 A HN -0.150 nan 8.150 nan 0.000 0.419 111 V N 1.577 121.498 119.914 0.011 0.000 2.487 111 V HA 0.480 4.600 4.120 -0.000 0.000 0.298 111 V C -0.576 175.542 176.094 0.041 0.000 1.028 111 V CA -0.195 62.122 62.300 0.028 0.000 0.860 111 V CB 1.465 33.302 31.823 0.024 0.000 0.991 111 V HN 0.650 nan 8.190 nan 0.000 0.427 112 I N 5.018 125.626 120.570 0.063 0.000 2.307 112 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 112 I C 0.392 176.561 176.117 0.087 0.000 1.021 112 I CA -0.320 61.021 61.300 0.068 0.000 1.224 112 I CB 0.988 39.031 38.000 0.072 0.000 1.376 112 I HN 0.515 nan 8.210 nan 0.000 0.470 113 R N 5.355 125.899 120.500 0.074 0.000 2.221 113 R HA 0.380 4.719 4.340 -0.000 0.000 0.327 113 R C 0.065 176.422 176.300 0.094 0.000 1.033 113 R CA -0.236 55.914 56.100 0.083 0.000 0.887 113 R CB 0.935 31.272 30.300 0.062 0.000 1.057 113 R HN 0.792 nan 8.270 nan 0.000 0.455 114 T N 0.202 114.828 114.554 0.120 0.000 2.910 114 T HA 0.390 4.740 4.350 -0.000 0.000 0.279 114 T C 1.024 175.808 174.700 0.139 0.000 0.989 114 T CA -0.553 61.621 62.100 0.124 0.000 0.968 114 T CB 1.665 70.626 68.868 0.155 0.000 1.135 114 T HN 0.543 nan 8.240 nan 0.000 0.562 115 G N -0.603 108.279 108.800 0.137 0.000 3.233 115 G HA2 0.201 4.161 3.960 -0.000 0.000 0.227 115 G HA3 0.201 4.161 3.960 -0.000 0.000 0.227 115 G C 0.254 175.309 174.900 0.258 0.000 1.175 115 G CA -0.315 44.890 45.100 0.175 0.000 0.781 115 G HN 0.768 nan 8.290 nan 0.000 0.542 116 E N 0.394 120.729 120.200 0.225 0.000 2.406 116 E HA 0.123 4.473 4.350 -0.000 0.000 0.258 116 E C -0.464 176.309 176.600 0.288 0.000 1.043 116 E CA -0.309 56.221 56.400 0.217 0.000 0.929 116 E CB 0.016 29.815 29.700 0.166 0.000 0.969 116 E HN 0.094 nan 8.360 nan 0.000 0.462 117 F N 3.325 123.264 119.950 -0.018 0.000 2.983 117 F HA 0.191 4.718 4.527 0.000 0.000 0.307 117 F C 0.138 175.906 175.800 -0.053 0.000 1.218 117 F CA -0.166 57.813 58.000 -0.036 0.000 1.323 117 F CB 0.145 39.130 39.000 -0.025 0.000 0.989 117 F HN 0.295 nan 8.300 nan 0.000 0.509 118 T N -2.311 112.258 114.554 0.025 0.000 2.887 118 T HA 0.563 4.913 4.350 -0.000 0.000 0.288 118 T C -2.956 171.669 174.700 -0.125 0.000 1.021 118 T CA -2.909 59.171 62.100 -0.032 0.000 1.000 118 T CB 2.129 70.988 68.868 -0.014 0.000 1.034 118 T HN -0.247 nan 8.240 nan 0.000 0.467 119 P HA 0.097 nan 4.420 nan 0.000 0.262 119 P C -0.467 176.764 177.300 -0.115 0.000 1.182 119 P CA 0.376 63.352 63.100 -0.207 0.000 0.761 119 P CB -0.421 31.269 31.700 -0.017 0.000 0.795 120 Y N 0.126 120.279 120.300 -0.244 0.000 3.721 120 Y HA -0.248 4.302 4.550 -0.000 0.000 0.218 120 Y C 0.951 176.651 175.900 -0.334 0.000 1.188 120 Y CA 0.497 58.429 58.100 -0.279 0.000 1.607 120 Y CB -2.497 35.805 38.460 -0.264 0.000 1.496 120 Y HN 0.428 nan 8.280 nan 0.000 0.626 121 A N 0.997 123.630 122.820 -0.313 0.000 3.091 121 A HA 0.557 4.877 4.320 -0.000 0.000 0.264 121 A C 0.097 177.299 177.584 -0.636 0.000 1.673 121 A CA -0.102 51.525 52.037 -0.682 0.000 1.362 121 A CB -0.533 18.101 19.000 -0.610 0.000 1.137 121 A HN 0.528 nan 8.150 nan 0.000 0.617 122 N N -0.322 118.151 118.700 -0.377 0.000 2.242 122 N HA 0.706 5.446 4.740 -0.000 0.000 0.292 122 N C -0.957 174.634 175.510 0.135 0.000 1.125 122 N CA -0.461 52.597 53.050 0.014 0.000 0.783 122 N CB 2.237 40.776 38.487 0.087 0.000 1.558 122 N HN 0.608 nan 8.380 nan 0.000 0.472 123 C N -0.669 118.909 119.300 0.462 0.000 3.239 123 C HA 0.658 5.118 4.460 -0.000 0.000 0.329 123 C C -1.284 173.925 174.990 0.366 0.000 1.252 123 C CA -0.997 58.282 59.018 0.435 0.000 1.323 123 C CB -0.053 27.901 27.740 0.356 0.000 1.663 123 C HN 0.757 nan 8.230 nan 0.000 0.487 124 I N 2.354 123.073 120.570 0.249 0.000 2.354 124 I HA 0.455 4.625 4.170 -0.000 0.000 0.292 124 I C -0.480 175.617 176.117 -0.034 0.000 0.989 124 I CA -0.517 60.813 61.300 0.052 0.000 1.188 124 I CB 1.504 39.463 38.000 -0.069 0.000 1.342 124 I HN 0.566 nan 8.210 nan 0.000 0.457 125 L N 6.600 127.793 121.223 -0.051 0.000 2.272 125 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 125 L C -0.147 176.681 176.870 -0.071 0.000 1.032 125 L CA -0.432 54.343 54.840 -0.108 0.000 0.810 125 L CB 1.319 43.335 42.059 -0.072 0.000 1.205 125 L HN 0.585 nan 8.230 nan 0.000 0.422 126 Q N 2.642 122.393 119.800 -0.082 0.000 2.303 126 Q HA 0.516 4.856 4.340 -0.000 0.000 0.257 126 Q C -0.275 175.719 176.000 -0.011 0.000 0.941 126 Q CA -0.674 55.100 55.803 -0.048 0.000 0.931 126 Q CB 1.769 30.472 28.738 -0.058 0.000 1.215 126 Q HN 0.763 nan 8.270 nan 0.000 0.437 127 A N 3.301 126.130 122.820 0.016 0.000 2.511 127 A HA 0.445 4.764 4.320 -0.000 0.000 0.242 127 A C 0.485 178.142 177.584 0.120 0.000 1.069 127 A CA 0.576 52.644 52.037 0.051 0.000 0.763 127 A CB 0.288 19.319 19.000 0.050 0.000 1.001 127 A HN 0.901 nan 8.150 nan 0.000 0.498 128 G N -0.379 108.459 108.800 0.063 0.000 2.641 128 G HA2 0.528 4.488 3.960 -0.000 0.000 0.239 128 G HA3 0.528 4.488 3.960 -0.000 0.000 0.239 128 G C -0.412 174.370 174.900 -0.196 0.000 1.402 128 G CA 0.139 45.240 45.100 0.002 0.000 1.046 128 G HN 1.428 nan 8.290 nan 0.000 0.565 129 V N -0.738 118.928 119.914 -0.414 0.000 2.876 129 V HA 0.443 4.563 4.120 -0.000 0.000 0.312 129 V C 0.258 176.150 176.094 -0.337 0.000 1.085 129 V CA -0.777 61.219 62.300 -0.507 0.000 0.945 129 V CB 2.020 33.285 31.823 -0.931 0.000 1.017 129 V HN 0.588 nan 8.190 nan 0.000 0.428 130 L N 5.850 126.942 121.223 -0.219 0.000 2.612 130 L HA 0.341 4.681 4.340 -0.000 0.000 0.230 130 L C -0.030 176.912 176.870 0.121 0.000 1.140 130 L CA 0.466 55.303 54.840 -0.005 0.000 0.896 130 L CB -0.655 41.477 42.059 0.121 0.000 1.065 130 L HN 0.729 nan 8.230 nan 0.000 0.447 131 F N 0.000 119.908 119.950 -0.070 0.000 2.286 131 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 131 F CA 0.000 57.969 58.000 -0.052 0.000 1.383 131 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574