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_D 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 0.000 176.264 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.041 0.000 1.302 2 K N 1.596 121.961 120.400 -0.057 0.000 2.416 2 K HA 0.155 4.476 4.320 0.000 0.000 0.283 2 K C 0.280 176.810 176.600 -0.115 0.000 1.037 2 K CA 0.365 56.609 56.287 -0.072 0.000 0.995 2 K CB 0.809 33.283 32.500 -0.043 0.000 0.938 2 K HN 0.528 nan 8.250 nan 0.000 0.475 3 K N 2.153 122.421 120.400 -0.221 0.000 2.166 3 K HA 0.019 4.339 4.320 0.000 0.000 0.201 3 K C 0.370 176.739 176.600 -0.385 0.000 1.052 3 K CA 0.656 56.718 56.287 -0.375 0.000 0.969 3 K CB 0.115 32.246 32.500 -0.616 0.000 0.761 3 K HN 0.571 nan 8.250 nan 0.000 0.459 4 H N -0.915 118.156 119.070 0.001 0.000 2.737 4 H HA 0.484 5.040 4.556 0.001 0.000 0.358 4 H C 0.651 175.982 175.328 0.004 0.000 1.187 4 H CA -0.107 55.943 56.048 0.003 0.000 1.221 4 H CB 1.397 31.162 29.762 0.005 0.000 1.799 4 H HN 0.313 nan 8.280 nan 0.000 0.568 5 G N 0.150 109.039 108.800 0.149 0.000 2.728 5 G HA2 -0.221 3.739 3.960 0.000 0.000 0.294 5 G HA3 -0.221 3.739 3.960 0.000 0.000 0.294 5 G C -0.321 174.610 174.900 0.052 0.000 1.342 5 G CA -0.378 44.771 45.100 0.081 0.000 0.866 5 G HN 0.709 nan 8.290 nan 0.000 0.534 6 I N 0.331 120.925 120.570 0.039 0.000 2.710 6 I HA 0.175 4.345 4.170 0.000 0.000 0.286 6 I C 1.904 178.031 176.117 0.016 0.000 1.181 6 I CA -0.313 61.004 61.300 0.029 0.000 1.430 6 I CB 0.767 38.786 38.000 0.031 0.000 1.367 6 I HN 0.743 nan 8.210 nan 0.000 0.577 7 L N 7.637 128.867 121.223 0.010 0.000 2.093 7 L HA -0.040 4.300 4.340 0.000 0.000 0.208 7 L C 1.198 178.057 176.870 -0.019 0.000 1.085 7 L CA 1.334 56.172 54.840 -0.004 0.000 0.755 7 L CB -0.659 41.399 42.059 -0.002 0.000 0.904 7 L HN 0.658 nan 8.230 nan 0.000 0.435 8 N N -0.342 118.350 118.700 -0.013 0.000 2.452 8 N HA -0.077 4.663 4.740 0.000 0.000 0.266 8 N C 1.249 176.720 175.510 -0.065 0.000 1.209 8 N CA 0.708 53.737 53.050 -0.035 0.000 0.929 8 N CB 1.175 39.668 38.487 0.010 0.000 1.063 8 N HN 0.439 nan 8.380 nan 0.000 0.472 9 S N 4.083 119.688 115.700 -0.158 0.000 2.368 9 S HA -0.161 4.309 4.470 0.000 0.000 0.225 9 S C 1.465 175.988 174.600 -0.128 0.000 1.030 9 S CA 0.832 58.930 58.200 -0.170 0.000 0.999 9 S CB -0.441 62.616 63.200 -0.238 0.000 0.844 9 S HN 0.679 nan 8.310 nan 0.000 0.459 10 H N 2.043 121.122 119.070 0.015 0.000 2.353 10 H HA 0.109 4.665 4.556 0.000 0.000 0.300 10 H C 2.263 177.602 175.328 0.018 0.000 1.090 10 H CA 1.499 57.557 56.048 0.016 0.000 1.327 10 H CB -0.659 29.113 29.762 0.016 0.000 1.383 10 H HN 0.373 nan 8.280 nan 0.000 0.508 11 L N 0.210 121.509 121.223 0.127 0.000 2.093 11 L HA -0.091 4.249 4.340 0.000 0.000 0.208 11 L C 2.895 179.798 176.870 0.055 0.000 1.085 11 L CA 0.809 55.699 54.840 0.083 0.000 0.755 11 L CB -0.555 41.544 42.059 0.067 0.000 0.904 11 L HN 0.210 nan 8.230 nan 0.000 0.435 12 A N 0.531 123.373 122.820 0.037 0.000 1.908 12 A HA -0.236 4.084 4.320 0.000 0.000 0.218 12 A C 2.317 179.922 177.584 0.034 0.000 1.181 12 A CA 1.794 53.848 52.037 0.029 0.000 0.627 12 A CB -0.349 18.658 19.000 0.012 0.000 0.818 12 A HN 0.344 nan 8.150 nan 0.000 0.445 13 K N -0.918 119.506 120.400 0.040 0.000 2.097 13 K HA -0.095 4.225 4.320 0.000 0.000 0.206 13 K C 1.692 178.317 176.600 0.043 0.000 1.049 13 K CA 1.419 57.731 56.287 0.042 0.000 0.933 13 K CB -0.350 32.183 32.500 0.054 0.000 0.717 13 K HN 0.403 nan 8.250 nan 0.000 0.442 14 I N 1.303 121.902 120.570 0.049 0.000 2.202 14 I HA -0.231 3.939 4.170 0.000 0.000 0.242 14 I C 2.059 178.197 176.117 0.036 0.000 1.091 14 I CA 1.315 62.639 61.300 0.041 0.000 1.368 14 I CB -0.320 37.706 38.000 0.043 0.000 1.058 14 I HN 0.086 nan 8.210 nan 0.000 0.410 15 L N -0.043 121.203 121.223 0.039 0.000 2.083 15 L HA -0.228 4.113 4.340 0.000 0.000 0.209 15 L C 2.663 179.554 176.870 0.036 0.000 1.083 15 L CA 1.359 56.221 54.840 0.037 0.000 0.752 15 L CB -0.938 41.145 42.059 0.039 0.000 0.899 15 L HN 0.262 nan 8.230 nan 0.000 0.433 16 A N -0.387 122.454 122.820 0.035 0.000 1.978 16 A HA -0.228 4.093 4.320 0.000 0.000 0.220 16 A C 1.798 179.402 177.584 0.034 0.000 1.170 16 A CA 1.980 54.038 52.037 0.035 0.000 0.636 16 A CB -0.369 18.650 19.000 0.032 0.000 0.810 16 A HN 0.368 nan 8.150 nan 0.000 0.448 17 D N -0.625 119.794 120.400 0.032 0.000 2.339 17 D HA 0.166 4.807 4.640 0.000 0.000 0.217 17 D C 0.296 176.614 176.300 0.030 0.000 1.050 17 D CA 0.001 54.019 54.000 0.030 0.000 0.856 17 D CB -0.047 40.768 40.800 0.025 0.000 0.922 17 D HN 0.380 nan 8.370 nan 0.000 0.518 18 L N 0.840 122.081 121.223 0.031 0.000 2.490 18 L HA 0.265 4.605 4.340 0.000 0.000 0.274 18 L C 1.201 178.094 176.870 0.038 0.000 1.201 18 L CA 0.002 54.860 54.840 0.030 0.000 0.869 18 L CB 0.748 42.824 42.059 0.028 0.000 1.123 18 L HN -0.093 nan 8.230 nan 0.000 0.484 19 G N 0.574 109.398 108.800 0.039 0.000 2.685 19 G HA2 0.248 4.208 3.960 0.000 0.000 0.298 19 G HA3 0.248 4.208 3.960 0.000 0.000 0.298 19 G C -1.168 173.781 174.900 0.082 0.000 1.277 19 G CA -0.600 44.534 45.100 0.057 0.000 0.986 19 G HN 0.710 nan 8.290 nan 0.000 0.487 20 H N -0.238 118.805 119.070 -0.044 0.000 3.125 20 H HA 0.131 4.687 4.556 0.001 0.000 0.310 20 H C 1.456 176.754 175.328 -0.050 0.000 0.980 20 H CA 1.596 57.605 56.048 -0.066 0.000 1.422 20 H CB 0.399 30.104 29.762 -0.094 0.000 1.432 20 H HN 1.001 nan 8.280 nan 0.000 0.577 21 T N 0.524 115.050 114.554 -0.047 0.000 5.979 21 T HA -0.213 4.137 4.350 0.000 0.000 0.273 21 T C -0.024 174.632 174.700 -0.073 0.000 2.195 21 T CA 0.777 62.786 62.100 -0.151 0.000 3.693 21 T CB -1.630 67.072 68.868 -0.277 0.000 0.944 21 T HN 0.644 nan 8.240 nan 0.000 1.117 22 D N 2.401 122.784 120.400 -0.029 0.000 2.399 22 D HA 0.525 5.166 4.640 0.000 0.000 0.241 22 D C 0.440 176.723 176.300 -0.029 0.000 1.133 22 D CA 0.220 54.205 54.000 -0.025 0.000 0.890 22 D CB 0.896 41.693 40.800 -0.004 0.000 1.201 22 D HN 0.631 nan 8.370 nan 0.000 0.432 23 K N 1.164 121.541 120.400 -0.038 0.000 2.259 23 K HA 0.674 4.994 4.320 0.000 0.000 0.249 23 K C -0.236 176.344 176.600 -0.032 0.000 0.942 23 K CA -0.825 55.436 56.287 -0.044 0.000 0.816 23 K CB 2.083 34.541 32.500 -0.070 0.000 1.155 23 K HN 0.427 nan 8.250 nan 0.000 0.428 24 I N -1.960 118.597 120.570 -0.022 0.000 2.828 24 I HA 0.625 4.795 4.170 0.000 0.000 0.302 24 I C -0.989 175.135 176.117 0.011 0.000 1.101 24 I CA -1.242 60.056 61.300 -0.002 0.000 1.031 24 I CB 2.043 40.053 38.000 0.016 0.000 1.231 24 I HN 0.181 nan 8.210 nan 0.000 0.427 25 V N 5.267 125.199 119.914 0.031 0.000 2.555 25 V HA 0.511 4.631 4.120 0.000 0.000 0.302 25 V C -0.055 176.114 176.094 0.125 0.000 1.038 25 V CA -0.485 61.863 62.300 0.080 0.000 0.887 25 V CB 1.815 33.672 31.823 0.057 0.000 0.991 25 V HN 0.547 nan 8.190 nan 0.000 0.434 26 I N 3.747 124.434 120.570 0.195 0.000 2.354 26 I HA 0.764 4.935 4.170 0.000 0.000 0.292 26 I C 0.255 176.559 176.117 0.311 0.000 0.989 26 I CA -0.306 61.123 61.300 0.216 0.000 1.188 26 I CB 1.660 39.774 38.000 0.191 0.000 1.342 26 I HN 0.738 nan 8.210 nan 0.000 0.457 27 A N 4.621 127.588 122.820 0.246 0.000 2.423 27 A HA 0.694 5.014 4.320 0.000 0.000 0.304 27 A C -0.977 176.712 177.584 0.175 0.000 1.104 27 A CA -0.743 51.423 52.037 0.216 0.000 0.757 27 A CB 1.342 20.437 19.000 0.159 0.000 1.313 27 A HN 0.748 nan 8.150 nan 0.000 0.423 28 D N 0.271 120.725 120.400 0.089 0.000 2.433 28 D HA 0.454 5.094 4.640 0.000 0.000 0.255 28 D C 1.038 177.342 176.300 0.008 0.000 1.226 28 D CA 0.120 54.141 54.000 0.035 0.000 1.015 28 D CB 0.637 41.389 40.800 -0.080 0.000 1.091 28 D HN 0.518 nan 8.370 nan 0.000 0.527 29 A N -0.618 122.184 122.820 -0.029 0.000 2.178 29 A HA 0.153 4.474 4.320 0.000 0.000 0.218 29 A C 1.814 179.316 177.584 -0.136 0.000 1.157 29 A CA 1.321 53.325 52.037 -0.055 0.000 0.689 29 A CB -1.040 17.939 19.000 -0.035 0.000 0.787 29 A HN 0.667 nan 8.150 nan 0.000 0.465 30 G N -1.478 107.217 108.800 -0.175 0.000 3.062 30 G HA2 0.371 4.331 3.960 0.000 0.000 0.228 30 G HA3 0.371 4.331 3.960 0.000 0.000 0.228 30 G C 0.312 175.165 174.900 -0.078 0.000 1.094 30 G CA -0.178 44.826 45.100 -0.161 0.000 0.782 30 G HN 0.367 nan 8.290 nan 0.000 0.541 31 L N 3.131 124.336 121.223 -0.030 0.000 2.499 31 L HA 0.328 4.668 4.340 0.000 0.000 0.273 31 L C -1.600 175.289 176.870 0.033 0.000 1.195 31 L CA -1.482 53.382 54.840 0.040 0.000 0.882 31 L CB 0.292 42.414 42.059 0.106 0.000 1.133 31 L HN -0.048 nan 8.230 nan 0.000 0.483 32 P HA 0.157 nan 4.420 nan 0.000 0.278 32 P C -1.285 176.027 177.300 0.019 0.000 1.238 32 P CA -0.351 62.760 63.100 0.018 0.000 0.794 32 P CB 1.368 33.077 31.700 0.014 0.000 0.955 33 V N 4.761 124.680 119.914 0.009 0.000 2.370 33 V HA 0.254 4.374 4.120 0.000 0.000 0.283 33 V C -1.887 174.202 176.094 -0.008 0.000 1.023 33 V CA -1.592 60.710 62.300 0.003 0.000 0.857 33 V CB 0.772 32.597 31.823 0.004 0.000 0.985 33 V HN 0.592 nan 8.190 nan 0.000 0.443 34 P HA 0.109 nan 4.420 nan 0.000 0.267 34 P C -0.384 176.905 177.300 -0.019 0.000 1.200 34 P CA -0.237 62.849 63.100 -0.022 0.000 0.772 34 P CB 0.365 32.044 31.700 -0.035 0.000 0.855 35 D N 1.052 121.442 120.400 -0.017 0.000 2.443 35 D HA 0.224 4.864 4.640 0.000 0.000 0.239 35 D C 1.503 177.793 176.300 -0.017 0.000 1.136 35 D CA 1.472 55.463 54.000 -0.015 0.000 0.879 35 D CB 0.595 41.387 40.800 -0.013 0.000 1.195 35 D HN 0.693 nan 8.370 nan 0.000 0.443 36 G N 1.019 109.810 108.800 -0.015 0.000 2.217 36 G HA2 -0.256 3.705 3.960 0.000 0.000 0.246 36 G HA3 -0.256 3.705 3.960 0.000 0.000 0.246 36 G C 0.257 175.147 174.900 -0.017 0.000 0.990 36 G CA 0.039 45.130 45.100 -0.015 0.000 0.627 36 G HN 0.498 nan 8.290 nan 0.000 0.522 37 V N 2.125 122.028 119.914 -0.018 0.000 2.407 37 V HA 0.623 4.743 4.120 0.000 0.000 0.278 37 V C 0.762 176.847 176.094 -0.015 0.000 1.037 37 V CA -0.655 61.634 62.300 -0.018 0.000 0.900 37 V CB 1.537 33.347 31.823 -0.023 0.000 0.983 37 V HN 0.528 nan 8.190 nan 0.000 0.459 38 L N 5.673 126.888 121.223 -0.013 0.000 2.499 38 L HA 0.224 4.564 4.340 0.000 0.000 0.273 38 L C 0.240 177.102 176.870 -0.014 0.000 1.195 38 L CA 0.805 55.636 54.840 -0.015 0.000 0.882 38 L CB 0.120 42.172 42.059 -0.012 0.000 1.133 38 L HN 0.688 nan 8.230 nan 0.000 0.483 39 K N 6.617 127.003 120.400 -0.022 0.000 2.307 39 K HA 0.447 4.767 4.320 0.000 0.000 0.263 39 K C -1.312 175.265 176.600 -0.038 0.000 0.973 39 K CA -0.539 55.738 56.287 -0.017 0.000 0.846 39 K CB 0.741 33.234 32.500 -0.011 0.000 1.100 39 K HN 0.710 nan 8.250 nan 0.000 0.438 40 I N 3.709 124.266 120.570 -0.021 0.000 2.359 40 I HA 0.105 4.275 4.170 0.000 0.000 0.284 40 I C -0.470 175.651 176.117 0.005 0.000 1.018 40 I CA -0.722 60.557 61.300 -0.036 0.000 1.173 40 I CB 1.371 39.376 38.000 0.008 0.000 1.326 40 I HN 0.511 nan 8.210 nan 0.000 0.462 41 D N 7.122 127.519 120.400 -0.004 0.000 2.359 41 D HA 0.285 4.925 4.640 0.000 0.000 0.230 41 D C 0.455 176.783 176.300 0.046 0.000 1.118 41 D CA -0.102 53.913 54.000 0.026 0.000 0.844 41 D CB 1.423 42.233 40.800 0.017 0.000 1.059 41 D HN 0.451 nan 8.370 nan 0.000 0.493 42 L N 2.300 123.559 121.223 0.060 0.000 2.640 42 L HA 0.088 4.428 4.340 0.000 0.000 0.230 42 L C 1.122 178.027 176.870 0.059 0.000 1.123 42 L CA -0.198 54.681 54.840 0.065 0.000 0.900 42 L CB -0.077 42.022 42.059 0.066 0.000 1.146 42 L HN 0.292 nan 8.230 nan 0.000 0.484 43 S N -0.036 115.702 115.700 0.063 0.000 2.568 43 S HA 0.121 4.591 4.470 0.000 0.000 0.282 43 S C 0.449 175.077 174.600 0.047 0.000 1.338 43 S CA -0.360 57.879 58.200 0.065 0.000 1.045 43 S CB 1.808 65.062 63.200 0.090 0.000 0.873 43 S HN 0.156 nan 8.310 nan 0.000 0.516 44 L N 1.308 122.551 121.223 0.033 0.000 2.663 44 L HA 0.518 4.859 4.340 0.000 0.000 0.218 44 L C 0.138 177.008 176.870 0.001 0.000 1.043 44 L CA 1.019 55.870 54.840 0.017 0.000 0.876 44 L CB -0.235 41.830 42.059 0.010 0.000 1.263 44 L HN 1.052 nan 8.230 nan 0.000 0.486 45 K N -1.856 118.533 120.400 -0.018 0.000 2.615 45 K HA 0.472 4.792 4.320 0.000 0.000 0.291 45 K C -2.878 173.641 176.600 -0.134 0.000 1.017 45 K CA -1.772 54.474 56.287 -0.069 0.000 0.882 45 K CB 0.487 32.942 32.500 -0.076 0.000 1.522 45 K HN -0.372 nan 8.250 nan 0.000 0.412 46 P HA -0.013 nan 4.420 nan 0.000 0.258 46 P C 0.560 177.692 177.300 -0.280 0.000 1.172 46 P CA 2.017 64.747 63.100 -0.616 0.000 0.762 46 P CB 0.337 31.392 31.700 -1.074 0.000 0.764 47 G N 2.656 111.386 108.800 -0.117 0.000 2.199 47 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 47 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 47 G C -0.174 174.721 174.900 -0.009 0.000 0.982 47 G CA -0.205 44.876 45.100 -0.032 0.000 0.632 47 G HN 0.576 nan 8.290 nan 0.000 0.529 48 L N 2.304 123.519 121.223 -0.013 0.000 2.406 48 L HA 0.521 4.861 4.340 0.000 0.000 0.270 48 L C -2.271 174.613 176.870 0.023 0.000 0.982 48 L CA -2.219 52.622 54.840 0.001 0.000 0.843 48 L CB 2.592 44.642 42.059 -0.015 0.000 1.225 48 L HN -0.029 nan 8.230 nan 0.000 0.412 49 P HA 0.294 nan 4.420 nan 0.000 0.278 49 P C -0.976 176.350 177.300 0.044 0.000 1.258 49 P CA -0.455 62.662 63.100 0.028 0.000 0.811 49 P CB 1.780 33.496 31.700 0.027 0.000 1.063 50 A N 1.414 124.249 122.820 0.025 0.000 2.304 50 A HA 0.234 4.554 4.320 0.000 0.000 0.271 50 A C 0.949 178.566 177.584 0.054 0.000 1.091 50 A CA -0.498 51.564 52.037 0.043 0.000 0.812 50 A CB -0.497 18.502 19.000 -0.002 0.000 1.056 50 A HN 0.617 nan 8.150 nan 0.000 0.489 51 F N 0.282 120.197 119.950 -0.058 0.000 2.126 51 F HA -0.217 4.310 4.527 0.000 0.000 0.299 51 F C 2.269 177.987 175.800 -0.135 0.000 1.096 51 F CA 2.553 60.520 58.000 -0.055 0.000 1.255 51 F CB -0.193 38.779 39.000 -0.047 0.000 0.997 51 F HN 0.756 nan 8.300 nan 0.000 0.479 52 Q N -0.008 119.613 119.800 -0.297 0.000 2.050 52 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 52 Q C 1.933 177.719 176.000 -0.357 0.000 0.980 52 Q CA 1.733 57.066 55.803 -0.784 0.000 0.840 52 Q CB -0.328 27.773 28.738 -1.060 0.000 0.898 52 Q HN 0.446 nan 8.270 nan 0.000 0.424 53 D N -0.210 120.081 120.400 -0.182 0.000 2.117 53 D HA -0.119 4.521 4.640 0.000 0.000 0.197 53 D C 1.885 178.152 176.300 -0.055 0.000 0.987 53 D CA 1.547 55.507 54.000 -0.067 0.000 0.829 53 D CB -0.259 40.519 40.800 -0.036 0.000 0.961 53 D HN 0.214 nan 8.370 nan 0.000 0.460 54 T N 1.021 115.521 114.554 -0.090 0.000 2.701 54 T HA -0.094 4.257 4.350 0.000 0.000 0.263 54 T C 2.097 176.749 174.700 -0.080 0.000 1.040 54 T CA 1.584 63.644 62.100 -0.068 0.000 1.147 54 T CB -0.361 68.472 68.868 -0.058 0.000 0.865 54 T HN 0.191 nan 8.240 nan 0.000 0.426 55 A N 1.438 124.139 122.820 -0.199 0.000 1.940 55 A HA 0.104 4.425 4.320 0.000 0.000 0.219 55 A C 2.604 180.219 177.584 0.052 0.000 1.176 55 A CA 1.906 53.887 52.037 -0.094 0.000 0.631 55 A CB -1.044 17.803 19.000 -0.254 0.000 0.814 55 A HN 0.519 nan 8.150 nan 0.000 0.446 56 A N -0.667 122.190 122.820 0.061 0.000 1.898 56 A HA 0.045 4.365 4.320 0.000 0.000 0.216 56 A C 2.225 179.820 177.584 0.019 0.000 1.181 56 A CA 1.660 53.728 52.037 0.051 0.000 0.620 56 A CB -0.871 18.203 19.000 0.125 0.000 0.819 56 A HN 0.370 nan 8.150 nan 0.000 0.442 57 V N 0.262 120.190 119.914 0.024 0.000 2.295 57 V HA -0.211 3.909 4.120 0.000 0.000 0.246 57 V C 2.525 178.641 176.094 0.038 0.000 1.049 57 V CA 1.571 63.886 62.300 0.024 0.000 1.024 57 V CB -0.671 31.165 31.823 0.021 0.000 0.648 57 V HN 0.483 nan 8.190 nan 0.000 0.447 58 L N 0.161 121.416 121.223 0.053 0.000 2.083 58 L HA -0.152 4.188 4.340 0.000 0.000 0.209 58 L C 2.711 179.648 176.870 0.112 0.000 1.083 58 L CA 2.413 57.301 54.840 0.080 0.000 0.752 58 L CB -1.704 40.410 42.059 0.092 0.000 0.899 58 L HN 0.408 nan 8.230 nan 0.000 0.433 59 A N -0.384 122.515 122.820 0.133 0.000 1.972 59 A HA -0.236 4.084 4.320 0.000 0.000 0.219 59 A C 2.236 179.858 177.584 0.062 0.000 1.169 59 A CA 1.781 53.903 52.037 0.142 0.000 0.635 59 A CB -0.368 18.584 19.000 -0.080 0.000 0.810 59 A HN 0.412 nan 8.150 nan 0.000 0.446 60 E N -0.042 120.175 120.200 0.029 0.000 2.216 60 E HA -0.086 4.264 4.350 0.000 0.000 0.192 60 E C 1.482 178.100 176.600 0.028 0.000 0.988 60 E CA 1.211 57.621 56.400 0.016 0.000 0.834 60 E CB -0.012 29.692 29.700 0.007 0.000 0.772 60 E HN 0.530 nan 8.360 nan 0.000 0.479 61 E N -0.560 119.665 120.200 0.041 0.000 2.476 61 E HA 0.158 4.508 4.350 0.000 0.000 0.199 61 E C 0.221 176.848 176.600 0.045 0.000 1.021 61 E CA 0.032 56.456 56.400 0.041 0.000 0.907 61 E CB 0.536 30.261 29.700 0.041 0.000 0.974 61 E HN 0.295 nan 8.360 nan 0.000 0.489 62 M N 0.456 120.090 119.600 0.057 0.000 2.464 62 M HA 0.540 5.020 4.480 0.000 0.000 0.308 62 M C -1.461 174.875 176.300 0.060 0.000 1.127 62 M CA -0.711 54.622 55.300 0.055 0.000 0.913 62 M CB 2.122 34.758 32.600 0.060 0.000 1.689 62 M HN -0.122 nan 8.290 nan 0.000 0.445 63 A N 4.666 127.509 122.820 0.038 0.000 2.343 63 A HA 0.555 4.876 4.320 0.000 0.000 0.305 63 A C -0.851 176.750 177.584 0.028 0.000 1.308 63 A CA -0.477 51.577 52.037 0.028 0.000 0.949 63 A CB -0.260 18.737 19.000 -0.005 0.000 1.148 63 A HN 0.617 nan 8.150 nan 0.000 0.545 64 V N 3.779 123.725 119.914 0.053 0.000 2.394 64 V HA 0.217 4.337 4.120 0.000 0.000 0.282 64 V C 1.085 177.184 176.094 0.008 0.000 1.031 64 V CA 0.131 62.440 62.300 0.015 0.000 0.881 64 V CB 1.121 32.938 31.823 -0.010 0.000 0.982 64 V HN 1.097 nan 8.190 nan 0.000 0.451 65 E N 3.806 124.001 120.200 -0.008 0.000 2.389 65 E HA 0.189 4.540 4.350 0.000 0.000 0.199 65 E C 0.560 177.146 176.600 -0.024 0.000 0.978 65 E CA -0.107 56.295 56.400 0.003 0.000 0.912 65 E CB 0.916 30.642 29.700 0.043 0.000 0.907 65 E HN 0.552 nan 8.360 nan 0.000 0.494 66 K N 0.661 121.020 120.400 -0.069 0.000 2.546 66 K HA 0.411 4.732 4.320 0.000 0.000 0.264 66 K C -1.923 174.570 176.600 -0.178 0.000 0.937 66 K CA -0.756 55.472 56.287 -0.099 0.000 0.833 66 K CB 2.688 35.147 32.500 -0.068 0.000 1.378 66 K HN -0.019 nan 8.250 nan 0.000 0.432 67 V N 4.642 124.432 119.914 -0.207 0.000 2.604 67 V HA 0.566 4.686 4.120 0.000 0.000 0.305 67 V C -0.456 175.540 176.094 -0.163 0.000 1.043 67 V CA -0.778 61.366 62.300 -0.259 0.000 0.888 67 V CB 1.658 33.245 31.823 -0.393 0.000 0.995 67 V HN 0.657 nan 8.190 nan 0.000 0.429 68 I N 3.240 123.764 120.570 -0.076 0.000 2.498 68 I HA 0.862 5.032 4.170 0.000 0.000 0.290 68 I C 0.018 176.230 176.117 0.159 0.000 1.032 68 I CA -0.445 60.854 61.300 -0.001 0.000 1.073 68 I CB 2.026 40.052 38.000 0.044 0.000 1.251 68 I HN 0.766 nan 8.210 nan 0.000 0.426 69 A N 4.047 126.887 122.820 0.035 0.000 2.569 69 A HA 0.928 5.249 4.320 0.000 0.000 0.290 69 A C -1.100 176.490 177.584 0.010 0.000 1.136 69 A CA -0.713 51.318 52.037 -0.010 0.000 0.710 69 A CB 1.548 20.513 19.000 -0.059 0.000 1.303 69 A HN 0.749 nan 8.150 nan 0.000 0.413 70 A N 0.030 122.742 122.820 -0.180 0.000 2.328 70 A HA 0.587 4.908 4.320 0.000 0.000 0.284 70 A C 1.263 178.896 177.584 0.082 0.000 1.160 70 A CA 0.271 52.294 52.037 -0.023 0.000 0.818 70 A CB 0.170 19.135 19.000 -0.058 0.000 1.087 70 A HN 2.212 nan 8.150 nan 0.000 0.504 71 A N 2.181 125.065 122.820 0.107 0.000 1.986 71 A HA -0.160 4.161 4.320 0.000 0.000 0.220 71 A C 1.582 179.053 177.584 -0.187 0.000 1.171 71 A CA 2.160 54.191 52.037 -0.010 0.000 0.640 71 A CB -0.474 18.510 19.000 -0.028 0.000 0.811 71 A HN 0.873 nan 8.150 nan 0.000 0.451 72 E N -0.421 119.587 120.200 -0.320 0.000 2.333 72 E HA -0.111 4.239 4.350 0.000 0.000 0.198 72 E C 1.636 177.926 176.600 -0.516 0.000 1.007 72 E CA 0.701 56.735 56.400 -0.610 0.000 0.845 72 E CB -0.379 28.499 29.700 -1.370 0.000 0.766 72 E HN 0.763 nan 8.360 nan 0.000 0.507 73 I N 0.692 121.090 120.570 -0.288 0.000 2.286 73 I HA -0.339 3.832 4.170 0.000 0.000 0.248 73 I C 1.603 177.661 176.117 -0.098 0.000 1.115 73 I CA 1.301 62.531 61.300 -0.118 0.000 1.392 73 I CB 0.086 38.078 38.000 -0.014 0.000 1.065 73 I HN 0.057 nan 8.210 nan 0.000 0.418 74 K N 0.695 121.012 120.400 -0.138 0.000 2.063 74 K HA -0.171 4.150 4.320 0.000 0.000 0.208 74 K C 2.053 178.584 176.600 -0.116 0.000 1.048 74 K CA 1.650 57.852 56.287 -0.141 0.000 0.928 74 K CB -0.230 32.121 32.500 -0.248 0.000 0.713 74 K HN 0.426 nan 8.250 nan 0.000 0.442 75 A N 0.390 123.125 122.820 -0.143 0.000 1.935 75 A HA -0.007 4.313 4.320 0.000 0.000 0.214 75 A C 1.937 179.471 177.584 -0.083 0.000 1.178 75 A CA 1.160 53.130 52.037 -0.112 0.000 0.640 75 A CB 0.037 18.959 19.000 -0.129 0.000 0.825 75 A HN 0.139 nan 8.150 nan 0.000 0.447 76 S N -0.454 115.190 115.700 -0.094 0.000 2.517 76 S HA 0.110 4.581 4.470 0.000 0.000 0.214 76 S C 0.630 175.230 174.600 -0.000 0.000 0.991 76 S CA 0.005 58.188 58.200 -0.028 0.000 0.906 76 S CB 0.094 63.312 63.200 0.029 0.000 0.789 76 S HN 0.517 nan 8.310 nan 0.000 0.513 77 N N 1.205 119.895 118.700 -0.016 0.000 2.697 77 N HA 0.210 4.950 4.740 0.000 0.000 0.253 77 N C 0.366 175.877 175.510 0.001 0.000 1.604 77 N CA 0.013 53.058 53.050 -0.009 0.000 0.772 77 N CB 0.508 38.980 38.487 -0.025 0.000 1.267 77 N HN 0.188 nan 8.380 nan 0.000 0.510 78 Q N 0.119 119.922 119.800 0.004 0.000 2.096 78 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 78 Q C 1.329 177.361 176.000 0.055 0.000 0.982 78 Q CA 1.624 57.438 55.803 0.019 0.000 0.850 78 Q CB 0.205 28.949 28.738 0.010 0.000 0.901 78 Q HN 0.586 nan 8.270 nan 0.000 0.422 79 E N 0.715 120.948 120.200 0.055 0.000 2.038 79 E HA -0.225 4.125 4.350 0.000 0.000 0.195 79 E C 1.713 178.401 176.600 0.146 0.000 1.000 79 E CA 1.237 57.690 56.400 0.088 0.000 0.803 79 E CB 0.078 29.817 29.700 0.064 0.000 0.750 79 E HN 0.326 nan 8.360 nan 0.000 0.448 80 N N 0.206 118.973 118.700 0.112 0.000 2.244 80 N HA -0.122 4.618 4.740 0.000 0.000 0.183 80 N C 1.688 177.354 175.510 0.260 0.000 1.016 80 N CA 1.095 54.250 53.050 0.176 0.000 0.866 80 N CB -0.265 38.219 38.487 -0.005 0.000 0.980 80 N HN 0.237 nan 8.380 nan 0.000 0.430 81 A N 1.800 124.718 122.820 0.163 0.000 1.902 81 A HA -0.147 4.173 4.320 0.000 0.000 0.217 81 A C 2.166 179.885 177.584 0.225 0.000 1.181 81 A CA 1.368 53.519 52.037 0.190 0.000 0.623 81 A CB -0.315 18.745 19.000 0.100 0.000 0.818 81 A HN 0.254 nan 8.150 nan 0.000 0.443 82 K N -1.556 118.955 120.400 0.185 0.000 2.057 82 K HA -0.070 4.251 4.320 0.000 0.000 0.206 82 K C 1.775 178.490 176.600 0.191 0.000 1.050 82 K CA 1.405 57.787 56.287 0.158 0.000 0.935 82 K CB -0.354 32.217 32.500 0.118 0.000 0.715 82 K HN 0.484 nan 8.250 nan 0.000 0.439 83 F N 2.086 122.106 119.950 0.117 0.000 2.095 83 F HA -0.227 4.301 4.527 0.000 0.000 0.298 83 F C 1.807 177.685 175.800 0.130 0.000 1.104 83 F CA 1.384 59.452 58.000 0.113 0.000 1.232 83 F CB -0.138 38.953 39.000 0.152 0.000 0.987 83 F HN -0.092 nan 8.300 nan 0.000 0.475 84 L N -0.035 121.439 121.223 0.419 0.000 2.017 84 L HA -0.210 4.130 4.340 0.000 0.000 0.208 84 L C 2.603 179.611 176.870 0.230 0.000 1.073 84 L CA 1.403 56.479 54.840 0.393 0.000 0.745 84 L CB -0.765 41.581 42.059 0.479 0.000 0.894 84 L HN 0.134 nan 8.230 nan 0.000 0.432 85 E N 0.271 120.585 120.200 0.191 0.000 2.058 85 E HA -0.231 4.120 4.350 0.000 0.000 0.194 85 E C 1.839 178.463 176.600 0.039 0.000 0.997 85 E CA 1.554 58.038 56.400 0.139 0.000 0.801 85 E CB -0.459 29.320 29.700 0.131 0.000 0.746 85 E HN 0.637 nan 8.360 nan 0.000 0.450 86 N N 0.329 118.999 118.700 -0.051 0.000 2.106 86 N HA -0.139 4.602 4.740 0.000 0.000 0.188 86 N C 1.961 177.317 175.510 -0.256 0.000 1.029 86 N CA 0.531 53.496 53.050 -0.143 0.000 0.848 86 N CB -0.119 38.258 38.487 -0.184 0.000 1.007 86 N HN -0.024 nan 8.380 nan 0.000 0.423 87 L N 0.317 121.266 121.223 -0.457 0.000 2.012 87 L HA -0.058 4.282 4.340 0.000 0.000 0.210 87 L C 0.445 176.941 176.870 -0.625 0.000 1.073 87 L CA 1.742 56.180 54.840 -0.670 0.000 0.748 87 L CB -0.327 41.139 42.059 -0.988 0.000 0.891 87 L HN 0.107 nan 8.230 nan 0.000 0.431 88 F N -0.648 119.254 119.950 -0.080 0.000 2.925 88 F HA 0.180 4.707 4.527 0.001 0.000 0.302 88 F C 1.975 177.761 175.800 -0.024 0.000 1.189 88 F CA 0.192 58.170 58.000 -0.036 0.000 1.346 88 F CB -0.524 38.471 39.000 -0.009 0.000 0.954 88 F HN 0.092 nan 8.300 nan 0.000 0.506 89 S N -0.843 114.888 115.700 0.052 0.000 2.402 89 S HA -0.238 4.232 4.470 0.000 0.000 0.233 89 S C 1.525 176.157 174.600 0.054 0.000 1.030 89 S CA 1.462 59.688 58.200 0.042 0.000 1.003 89 S CB -0.250 62.946 63.200 -0.007 0.000 0.813 89 S HN 0.579 nan 8.310 nan 0.000 0.477 90 E N 0.432 120.667 120.200 0.059 0.000 2.442 90 E HA 0.119 4.470 4.350 0.000 0.000 0.195 90 E C 0.239 176.878 176.600 0.065 0.000 1.030 90 E CA 0.103 56.533 56.400 0.051 0.000 0.869 90 E CB 0.147 29.869 29.700 0.036 0.000 0.857 90 E HN 0.555 nan 8.360 nan 0.000 0.505 91 Q N 0.713 120.575 119.800 0.103 0.000 2.193 91 Q HA 0.184 4.524 4.340 0.000 0.000 0.246 91 Q C -0.471 175.555 176.000 0.044 0.000 0.959 91 Q CA -0.237 55.609 55.803 0.072 0.000 0.904 91 Q CB 0.962 29.748 28.738 0.080 0.000 1.238 91 Q HN 0.005 nan 8.270 nan 0.000 0.469 92 E N 1.112 121.318 120.200 0.010 0.000 2.289 92 E HA 0.261 4.611 4.350 0.000 0.000 0.278 92 E C -0.978 175.601 176.600 -0.036 0.000 1.032 92 E CA -0.112 56.287 56.400 -0.002 0.000 0.854 92 E CB 0.468 30.163 29.700 -0.008 0.000 1.046 92 E HN 0.456 nan 8.360 nan 0.000 0.409 93 I N 4.251 124.800 120.570 -0.035 0.000 2.389 93 I HA 0.251 4.421 4.170 0.000 0.000 0.288 93 I C -0.179 175.831 176.117 -0.178 0.000 0.999 93 I CA -0.580 60.644 61.300 -0.127 0.000 1.129 93 I CB 1.682 39.623 38.000 -0.099 0.000 1.288 93 I HN 0.580 nan 8.210 nan 0.000 0.444 94 E N 6.083 126.134 120.200 -0.248 0.000 2.187 94 E HA 0.418 4.768 4.350 0.000 0.000 0.268 94 E C -1.800 174.632 176.600 -0.280 0.000 0.896 94 E CA -0.622 55.679 56.400 -0.165 0.000 0.766 94 E CB 1.447 31.110 29.700 -0.061 0.000 1.142 94 E HN 0.410 nan 8.360 nan 0.000 0.408 95 Y N 3.916 124.244 120.300 0.047 0.000 2.331 95 Y HA 0.414 4.964 4.550 -0.000 0.000 0.338 95 Y C -0.109 175.821 175.900 0.051 0.000 0.992 95 Y CA -0.583 57.545 58.100 0.047 0.000 1.121 95 Y CB 1.124 39.595 38.460 0.018 0.000 1.184 95 Y HN 0.349 nan 8.280 nan 0.000 0.469 96 L N 1.702 123.051 121.223 0.210 0.000 2.279 96 L HA 0.621 4.961 4.340 0.000 0.000 0.262 96 L C 0.031 176.996 176.870 0.158 0.000 1.019 96 L CA -1.347 53.590 54.840 0.161 0.000 0.823 96 L CB 2.005 44.159 42.059 0.157 0.000 1.358 96 L HN 0.605 nan 8.230 nan 0.000 0.432 97 S N -2.099 113.675 115.700 0.123 0.000 2.593 97 S HA 0.008 4.479 4.470 0.000 0.000 0.269 97 S C 0.871 175.586 174.600 0.191 0.000 1.334 97 S CA -0.080 58.188 58.200 0.115 0.000 1.015 97 S CB 0.689 63.940 63.200 0.085 0.000 0.912 97 S HN 0.738 nan 8.310 nan 0.000 0.541 98 H N 1.087 120.215 119.070 0.096 0.000 2.422 98 H HA -0.065 4.491 4.556 0.000 0.000 0.298 98 H C 1.759 177.218 175.328 0.219 0.000 1.098 98 H CA 2.339 58.496 56.048 0.182 0.000 1.315 98 H CB -0.051 29.861 29.762 0.251 0.000 1.382 98 H HN 0.700 nan 8.280 nan 0.000 0.523 99 E N 0.706 120.975 120.200 0.115 0.000 2.051 99 E HA -0.154 4.196 4.350 0.000 0.000 0.192 99 E C 2.183 178.791 176.600 0.013 0.000 0.991 99 E CA 1.351 57.767 56.400 0.027 0.000 0.799 99 E CB -0.166 29.568 29.700 0.056 0.000 0.748 99 E HN 0.720 nan 8.360 nan 0.000 0.449 100 E N -0.152 120.082 120.200 0.057 0.000 2.106 100 E HA -0.141 4.209 4.350 0.000 0.000 0.192 100 E C 1.918 178.542 176.600 0.040 0.000 0.984 100 E CA 0.476 56.900 56.400 0.041 0.000 0.806 100 E CB -0.256 29.478 29.700 0.057 0.000 0.750 100 E HN 0.148 nan 8.360 nan 0.000 0.458 101 F N 2.297 122.217 119.950 -0.051 0.000 2.069 101 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 101 F C 2.017 177.758 175.800 -0.099 0.000 1.113 101 F CA 1.681 59.650 58.000 -0.051 0.000 1.214 101 F CB 0.039 39.037 39.000 -0.003 0.000 0.978 101 F HN -0.220 nan 8.300 nan 0.000 0.474 102 K N -0.195 120.174 120.400 -0.052 0.000 2.063 102 K HA -0.200 4.120 4.320 0.000 0.000 0.208 102 K C 1.877 178.384 176.600 -0.155 0.000 1.048 102 K CA 1.616 57.822 56.287 -0.136 0.000 0.928 102 K CB -0.452 31.959 32.500 -0.149 0.000 0.713 102 K HN 0.214 nan 8.250 nan 0.000 0.442 103 L N 0.816 121.968 121.223 -0.118 0.000 2.083 103 L HA -0.157 4.183 4.340 0.000 0.000 0.209 103 L C 1.979 178.768 176.870 -0.135 0.000 1.083 103 L CA 1.522 56.303 54.840 -0.099 0.000 0.752 103 L CB -0.455 41.566 42.059 -0.064 0.000 0.899 103 L HN 0.182 nan 8.230 nan 0.000 0.433 104 L N -0.939 120.167 121.223 -0.195 0.000 2.201 104 L HA -0.168 4.173 4.340 0.000 0.000 0.212 104 L C 2.415 179.134 176.870 -0.251 0.000 1.105 104 L CA 1.430 56.137 54.840 -0.221 0.000 0.775 104 L CB -0.913 40.986 42.059 -0.268 0.000 0.913 104 L HN 0.472 nan 8.230 nan 0.000 0.440 105 T N -3.372 110.996 114.554 -0.310 0.000 2.977 105 T HA -0.177 4.173 4.350 0.000 0.000 0.271 105 T C 1.671 176.287 174.700 -0.139 0.000 1.105 105 T CA 0.813 62.766 62.100 -0.245 0.000 1.116 105 T CB -0.196 68.538 68.868 -0.222 0.000 0.878 105 T HN 0.274 nan 8.240 nan 0.000 0.509 106 K N 1.020 121.349 120.400 -0.119 0.000 2.209 106 K HA -0.045 4.275 4.320 0.000 0.000 0.204 106 K C 1.441 177.999 176.600 -0.071 0.000 1.048 106 K CA 1.369 57.608 56.287 -0.080 0.000 0.940 106 K CB 0.011 32.470 32.500 -0.068 0.000 0.729 106 K HN 0.406 nan 8.250 nan 0.000 0.451 107 D N 0.353 120.702 120.400 -0.085 0.000 2.339 107 D HA 0.057 4.697 4.640 0.000 0.000 0.217 107 D C 0.177 176.437 176.300 -0.067 0.000 1.050 107 D CA 0.159 54.117 54.000 -0.071 0.000 0.856 107 D CB 0.209 40.964 40.800 -0.076 0.000 0.922 107 D HN 0.129 nan 8.370 nan 0.000 0.518 108 A N 1.100 123.876 122.820 -0.074 0.000 2.407 108 A HA 0.103 4.424 4.320 0.000 0.000 0.248 108 A C 1.370 178.932 177.584 -0.037 0.000 1.082 108 A CA -0.194 51.808 52.037 -0.060 0.000 0.785 108 A CB 0.762 19.722 19.000 -0.067 0.000 1.020 108 A HN -0.187 nan 8.150 nan 0.000 0.489 109 K N 0.249 120.634 120.400 -0.025 0.000 2.296 109 K HA 0.260 4.581 4.320 0.000 0.000 0.200 109 K C 0.519 177.115 176.600 -0.006 0.000 1.048 109 K CA 1.299 57.579 56.287 -0.012 0.000 0.966 109 K CB -0.370 32.128 32.500 -0.004 0.000 0.754 109 K HN 0.947 nan 8.250 nan 0.000 0.466 110 A N -0.236 122.581 122.820 -0.005 0.000 2.583 110 A HA 0.512 4.832 4.320 0.000 0.000 0.292 110 A C -1.549 176.041 177.584 0.010 0.000 1.045 110 A CA -0.713 51.326 52.037 0.003 0.000 0.672 110 A CB 1.310 20.318 19.000 0.014 0.000 1.283 110 A HN -0.148 nan 8.150 nan 0.000 0.419 111 V N 1.614 121.538 119.914 0.017 0.000 2.444 111 V HA 0.458 4.578 4.120 0.000 0.000 0.294 111 V C -0.563 175.558 176.094 0.045 0.000 1.022 111 V CA -0.177 62.144 62.300 0.035 0.000 0.850 111 V CB 1.441 33.283 31.823 0.031 0.000 0.992 111 V HN 0.653 nan 8.190 nan 0.000 0.426 112 I N 5.075 125.685 120.570 0.065 0.000 2.307 112 I HA 0.459 4.629 4.170 0.000 0.000 0.289 112 I C 0.476 176.644 176.117 0.086 0.000 1.021 112 I CA -0.288 61.053 61.300 0.069 0.000 1.224 112 I CB 0.873 38.916 38.000 0.071 0.000 1.376 112 I HN 0.499 nan 8.210 nan 0.000 0.470 113 R N 5.331 125.875 120.500 0.073 0.000 2.234 113 R HA 0.340 4.680 4.340 0.000 0.000 0.324 113 R C 0.101 176.456 176.300 0.092 0.000 1.054 113 R CA -0.209 55.940 56.100 0.082 0.000 0.912 113 R CB 0.959 31.296 30.300 0.061 0.000 1.030 113 R HN 0.784 nan 8.270 nan 0.000 0.455 114 T N 0.091 114.715 114.554 0.117 0.000 2.910 114 T HA 0.374 4.725 4.350 0.000 0.000 0.279 114 T C 1.049 175.831 174.700 0.137 0.000 0.989 114 T CA -0.533 61.640 62.100 0.122 0.000 0.968 114 T CB 1.656 70.617 68.868 0.155 0.000 1.135 114 T HN 0.538 nan 8.240 nan 0.000 0.562 115 G N -0.659 108.223 108.800 0.137 0.000 3.233 115 G HA2 0.204 4.165 3.960 0.000 0.000 0.227 115 G HA3 0.204 4.165 3.960 0.000 0.000 0.227 115 G C 0.257 175.314 174.900 0.261 0.000 1.175 115 G CA -0.313 44.891 45.100 0.174 0.000 0.781 115 G HN 0.781 nan 8.290 nan 0.000 0.542 116 E N 0.315 120.650 120.200 0.226 0.000 2.415 116 E HA 0.134 4.484 4.350 0.000 0.000 0.260 116 E C -0.500 176.275 176.600 0.292 0.000 1.016 116 E CA -0.226 56.306 56.400 0.219 0.000 0.924 116 E CB 0.070 29.866 29.700 0.159 0.000 0.961 116 E HN 0.088 nan 8.360 nan 0.000 0.459 117 F N 3.296 123.234 119.950 -0.021 0.000 2.923 117 F HA 0.202 4.729 4.527 0.001 0.000 0.314 117 F C 0.032 175.800 175.800 -0.054 0.000 1.196 117 F CA -0.177 57.800 58.000 -0.037 0.000 1.320 117 F CB 0.273 39.257 39.000 -0.026 0.000 0.953 117 F HN 0.320 nan 8.300 nan 0.000 0.505 118 T N -2.255 112.311 114.554 0.020 0.000 2.893 118 T HA 0.584 4.934 4.350 0.000 0.000 0.291 118 T C -2.975 171.649 174.700 -0.127 0.000 1.028 118 T CA -2.873 59.206 62.100 -0.036 0.000 0.995 118 T CB 2.195 71.050 68.868 -0.021 0.000 1.051 118 T HN -0.250 nan 8.240 nan 0.000 0.470 119 P HA 0.108 nan 4.420 nan 0.000 0.264 119 P C -0.423 176.801 177.300 -0.127 0.000 1.183 119 P CA 0.298 63.274 63.100 -0.206 0.000 0.763 119 P CB -0.356 31.329 31.700 -0.025 0.000 0.807 120 Y N -0.181 119.954 120.300 -0.275 0.000 3.721 120 Y HA -0.253 4.298 4.550 0.001 0.000 0.218 120 Y C 0.974 176.665 175.900 -0.349 0.000 1.188 120 Y CA 0.533 58.439 58.100 -0.324 0.000 1.607 120 Y CB -2.491 35.783 38.460 -0.310 0.000 1.496 120 Y HN 0.421 nan 8.280 nan 0.000 0.626 121 A N 0.970 123.606 122.820 -0.307 0.000 3.091 121 A HA 0.547 4.867 4.320 0.000 0.000 0.264 121 A C 0.104 177.355 177.584 -0.555 0.000 1.673 121 A CA -0.064 51.596 52.037 -0.629 0.000 1.362 121 A CB -0.545 18.106 19.000 -0.583 0.000 1.137 121 A HN 0.529 nan 8.150 nan 0.000 0.617 122 N N -0.456 118.048 118.700 -0.327 0.000 2.284 122 N HA 0.723 5.463 4.740 0.000 0.000 0.289 122 N C -0.914 174.681 175.510 0.142 0.000 1.179 122 N CA -0.429 52.647 53.050 0.043 0.000 0.774 122 N CB 2.176 40.711 38.487 0.080 0.000 1.548 122 N HN 0.622 nan 8.380 nan 0.000 0.473 123 C N -0.963 118.617 119.300 0.468 0.000 3.285 123 C HA 0.675 5.136 4.460 0.000 0.000 0.325 123 C C -1.399 173.841 174.990 0.416 0.000 1.304 123 C CA -1.003 58.291 59.018 0.459 0.000 1.319 123 C CB 0.002 27.969 27.740 0.380 0.000 1.640 123 C HN 0.751 nan 8.230 nan 0.000 0.477 124 I N 2.101 122.844 120.570 0.288 0.000 2.378 124 I HA 0.454 4.624 4.170 0.000 0.000 0.291 124 I C -0.556 175.548 176.117 -0.022 0.000 0.992 124 I CA -0.503 60.842 61.300 0.074 0.000 1.154 124 I CB 1.515 39.484 38.000 -0.051 0.000 1.315 124 I HN 0.554 nan 8.210 nan 0.000 0.448 125 L N 6.593 127.787 121.223 -0.049 0.000 2.272 125 L HA 0.417 4.758 4.340 0.000 0.000 0.289 125 L C -0.099 176.721 176.870 -0.083 0.000 1.032 125 L CA -0.377 54.390 54.840 -0.121 0.000 0.810 125 L CB 1.265 43.268 42.059 -0.094 0.000 1.205 125 L HN 0.588 nan 8.230 nan 0.000 0.422 126 Q N 3.094 122.837 119.800 -0.096 0.000 2.340 126 Q HA 0.525 4.865 4.340 0.000 0.000 0.259 126 Q C -0.257 175.726 176.000 -0.028 0.000 0.964 126 Q CA -0.687 55.080 55.803 -0.061 0.000 0.900 126 Q CB 1.669 30.366 28.738 -0.068 0.000 1.228 126 Q HN 0.756 nan 8.270 nan 0.000 0.449 127 A N 3.307 126.127 122.820 -0.000 0.000 2.540 127 A HA 0.432 4.752 4.320 0.000 0.000 0.239 127 A C 0.483 178.129 177.584 0.103 0.000 1.061 127 A CA 0.666 52.724 52.037 0.034 0.000 0.758 127 A CB 0.221 19.243 19.000 0.037 0.000 0.991 127 A HN 0.898 nan 8.150 nan 0.000 0.502 128 G N -0.633 108.197 108.800 0.049 0.000 2.702 128 G HA2 0.547 4.507 3.960 0.000 0.000 0.254 128 G HA3 0.547 4.507 3.960 0.000 0.000 0.254 128 G C -0.479 174.301 174.900 -0.200 0.000 1.380 128 G CA 0.107 45.203 45.100 -0.006 0.000 1.042 128 G HN 1.479 nan 8.290 nan 0.000 0.557 129 V N -0.564 119.083 119.914 -0.445 0.000 2.769 129 V HA 0.446 4.566 4.120 0.000 0.000 0.312 129 V C 0.490 176.348 176.094 -0.394 0.000 1.061 129 V CA -0.799 61.174 62.300 -0.544 0.000 0.931 129 V CB 1.886 33.144 31.823 -0.942 0.000 1.010 129 V HN 0.614 nan 8.190 nan 0.000 0.433 130 L N 5.567 126.603 121.223 -0.311 0.000 2.599 130 L HA 0.282 4.623 4.340 0.000 0.000 0.230 130 L C 0.078 176.972 176.870 0.041 0.000 1.141 130 L CA 0.543 55.340 54.840 -0.072 0.000 0.877 130 L CB -0.655 41.457 42.059 0.088 0.000 1.009 130 L HN 0.742 nan 8.230 nan 0.000 0.447 131 F N 0.000 119.909 119.950 -0.068 0.000 2.286 131 F HA 0.000 4.527 4.527 0.001 0.000 0.279 131 F CA 0.000 57.969 58.000 -0.051 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