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 1cz9_1_A DATA FIRST_RESID 59 DATA SEQUENCE QIWQTNFTLE PRMAPRSWLA VTVDTASSAI VVTQHGRVTS VAAQHHWATA DATA SEQUENCE IAVLGRPKAI KTDNGSCFTS KSTREWLARW GIAHTTGIPG NSQGQAMVER DATA SEQUENCE ANRLLKDKIR VLAEGDGFMK RIPTSKQGEL LAKAMYALN 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 59 Q HA 0.000 nan 4.340 nan 0.000 0.214 59 Q C 0.000 175.940 176.000 -0.099 0.000 1.003 59 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 59 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 60 I N 1.934 122.513 120.570 0.017 0.000 2.447 60 I HA 0.492 4.663 4.170 0.000 0.000 0.287 60 I C -0.921 175.335 176.117 0.233 0.000 1.023 60 I CA -0.655 60.652 61.300 0.012 0.000 1.083 60 I CB 1.024 39.035 38.000 0.018 0.000 1.245 60 I HN 0.384 nan 8.210 nan 0.000 0.434 61 W N 4.296 125.577 121.300 -0.031 0.000 2.509 61 W HA 0.539 5.199 4.660 0.000 0.000 0.351 61 W C -0.260 176.261 176.519 0.003 0.000 1.107 61 W CA -0.929 56.411 57.345 -0.008 0.000 1.264 61 W CB 0.793 30.248 29.460 -0.009 0.000 1.312 61 W HN 0.337 nan 8.180 nan 0.000 0.608 62 Q N 0.875 120.827 119.800 0.254 0.000 2.333 62 Q HA 0.600 4.940 4.340 0.000 0.000 0.267 62 Q C -0.690 175.400 176.000 0.150 0.000 1.012 62 Q CA -0.445 55.448 55.803 0.151 0.000 0.824 62 Q CB 2.507 31.295 28.738 0.083 0.000 1.290 62 Q HN 0.206 nan 8.270 nan 0.000 0.449 63 T N 2.386 117.015 114.554 0.125 0.000 2.876 63 T HA 0.566 4.916 4.350 0.000 0.000 0.289 63 T C -0.814 173.858 174.700 -0.047 0.000 1.014 63 T CA -0.866 61.287 62.100 0.089 0.000 0.986 63 T CB 1.010 70.081 68.868 0.338 0.000 1.021 63 T HN 0.860 nan 8.240 nan 0.000 0.458 64 N N 0.367 119.033 118.700 -0.058 0.000 3.039 64 N HA 0.666 5.406 4.740 0.000 0.000 0.257 64 N C -1.716 173.740 175.510 -0.089 0.000 1.497 64 N CA -1.008 52.091 53.050 0.081 0.000 0.861 64 N CB 1.153 39.714 38.487 0.123 0.000 1.479 64 N HN 0.325 nan 8.380 nan 0.000 0.547 65 F N -0.398 119.623 119.950 0.118 0.000 2.492 65 F HA 0.624 5.151 4.527 0.001 0.000 0.327 65 F C 0.422 176.388 175.800 0.277 0.000 1.079 65 F CA -0.386 57.688 58.000 0.124 0.000 0.967 65 F CB 2.387 41.380 39.000 -0.013 0.000 1.169 65 F HN 0.462 nan 8.300 nan 0.000 0.472 66 T N 3.302 118.150 114.554 0.490 0.000 2.933 66 T HA 0.513 4.863 4.350 0.000 0.000 0.305 66 T C -1.784 172.973 174.700 0.096 0.000 1.092 66 T CA -0.563 61.721 62.100 0.306 0.000 1.008 66 T CB 0.986 69.935 68.868 0.135 0.000 1.102 66 T HN 0.464 nan 8.240 nan 0.000 0.469 67 L N 4.097 125.158 121.223 -0.270 0.000 2.290 67 L HA 0.742 5.083 4.340 0.000 0.000 0.284 67 L C -0.350 176.313 176.870 -0.344 0.000 1.078 67 L CA -0.022 54.390 54.840 -0.713 0.000 0.815 67 L CB 0.969 42.400 42.059 -1.048 0.000 1.162 67 L HN 0.684 nan 8.230 nan 0.000 0.435 68 E N 6.660 126.686 120.200 -0.289 0.000 2.518 68 E HA 0.444 4.795 4.350 0.000 0.000 0.240 68 E C -2.357 174.147 176.600 -0.161 0.000 0.996 68 E CA -2.239 54.063 56.400 -0.162 0.000 0.768 68 E CB 1.348 30.995 29.700 -0.089 0.000 1.329 68 E HN 0.377 nan 8.360 nan 0.000 0.408 69 P HA -0.088 nan 4.420 nan 0.000 0.223 69 P C 0.724 177.970 177.300 -0.090 0.000 1.144 69 P CA 0.795 63.817 63.100 -0.130 0.000 0.783 69 P CB 0.234 31.866 31.700 -0.115 0.000 0.771 70 R N -1.211 119.246 120.500 -0.072 0.000 2.241 70 R HA 0.040 4.381 4.340 0.000 0.000 0.224 70 R C 1.384 177.644 176.300 -0.065 0.000 1.101 70 R CA 0.861 56.929 56.100 -0.054 0.000 0.995 70 R CB -0.322 29.963 30.300 -0.026 0.000 0.870 70 R HN 0.236 nan 8.270 nan 0.000 0.463 71 M N -0.058 119.500 119.600 -0.070 0.000 2.419 71 M HA 0.220 4.700 4.480 0.000 0.000 0.252 71 M C 0.176 176.436 176.300 -0.067 0.000 1.143 71 M CA -0.231 55.031 55.300 -0.064 0.000 0.985 71 M CB 0.437 33.008 32.600 -0.048 0.000 1.489 71 M HN -0.065 nan 8.290 nan 0.000 0.484 72 A N 2.197 124.971 122.820 -0.077 0.000 2.425 72 A HA 0.288 4.609 4.320 0.000 0.000 0.242 72 A C -1.134 176.417 177.584 -0.056 0.000 1.077 72 A CA -0.752 51.245 52.037 -0.067 0.000 0.781 72 A CB -0.246 18.710 19.000 -0.074 0.000 1.020 72 A HN 0.197 nan 8.150 nan 0.000 0.494 73 P HA -0.059 nan 4.420 nan 0.000 0.225 73 P C 0.336 177.636 177.300 -0.000 0.000 1.156 73 P CA 0.856 63.944 63.100 -0.020 0.000 0.787 73 P CB 0.157 31.851 31.700 -0.009 0.000 0.802 74 R N 0.883 121.383 120.500 0.000 0.000 4.071 74 R HA 0.184 4.524 4.340 0.000 0.000 0.220 74 R C 0.993 177.309 176.300 0.026 0.000 1.614 74 R CA 0.013 56.133 56.100 0.033 0.000 1.505 74 R CB -0.384 29.920 30.300 0.007 0.000 1.384 74 R HN 0.214 nan 8.270 nan 0.000 0.758 75 S N -1.176 114.520 115.700 -0.007 0.000 2.575 75 S HA 0.030 4.501 4.470 0.000 0.000 0.215 75 S C 0.154 174.672 174.600 -0.138 0.000 0.966 75 S CA -0.520 57.616 58.200 -0.107 0.000 0.911 75 S CB 0.093 63.170 63.200 -0.206 0.000 0.780 75 S HN 0.418 nan 8.310 nan 0.000 0.514 76 W N 2.432 123.774 121.300 0.071 0.000 2.416 76 W HA 0.504 5.164 4.660 0.000 0.000 0.318 76 W C -0.460 176.192 176.519 0.223 0.000 1.150 76 W CA -0.887 56.542 57.345 0.141 0.000 1.392 76 W CB 0.466 30.000 29.460 0.123 0.000 1.311 76 W HN 0.095 nan 8.180 nan 0.000 0.436 77 L N 4.717 126.171 121.223 0.386 0.000 2.265 77 L HA 0.520 4.860 4.340 0.000 0.000 0.288 77 L C 0.623 177.571 176.870 0.131 0.000 1.058 77 L CA -0.833 54.144 54.840 0.227 0.000 0.809 77 L CB 0.594 42.706 42.059 0.088 0.000 1.179 77 L HN 0.404 nan 8.230 nan 0.000 0.429 78 A N 4.639 127.405 122.820 -0.090 0.000 2.320 78 A HA 0.640 4.960 4.320 0.000 0.000 0.287 78 A C -0.348 176.837 177.584 -0.665 0.000 1.181 78 A CA -0.361 51.148 52.037 -0.880 0.000 0.831 78 A CB 0.727 18.892 19.000 -1.391 0.000 1.102 78 A HN 0.457 nan 8.150 nan 0.000 0.513 79 V N 2.881 122.457 119.914 -0.563 0.000 2.531 79 V HA 0.525 4.645 4.120 0.000 0.000 0.301 79 V C 0.062 176.079 176.094 -0.129 0.000 1.034 79 V CA -0.346 61.828 62.300 -0.210 0.000 0.865 79 V CB 1.855 33.620 31.823 -0.096 0.000 0.995 79 V HN 0.921 nan 8.190 nan 0.000 0.424 80 T N 4.194 118.768 114.554 0.032 0.000 2.829 80 T HA 0.646 4.996 4.350 0.000 0.000 0.280 80 T C -0.449 174.176 174.700 -0.125 0.000 0.999 80 T CA -0.459 61.645 62.100 0.005 0.000 0.983 80 T CB 1.732 70.584 68.868 -0.027 0.000 0.968 80 T HN 0.688 nan 8.240 nan 0.000 0.446 81 V N 0.640 120.495 119.914 -0.098 0.000 2.495 81 V HA 0.619 4.739 4.120 0.000 0.000 0.298 81 V C -0.431 175.593 176.094 -0.116 0.000 1.031 81 V CA -1.178 61.058 62.300 -0.107 0.000 0.871 81 V CB 1.617 33.422 31.823 -0.030 0.000 0.988 81 V HN 0.801 nan 8.190 nan 0.000 0.432 82 D N 3.792 124.099 120.400 -0.155 0.000 2.339 82 D HA 0.248 4.889 4.640 0.000 0.000 0.256 82 D C 1.558 177.904 176.300 0.077 0.000 1.214 82 D CA 0.657 54.667 54.000 0.016 0.000 0.877 82 D CB 1.871 42.684 40.800 0.022 0.000 1.111 82 D HN 0.900 nan 8.370 nan 0.000 0.478 83 T N 1.417 116.050 114.554 0.131 0.000 2.788 83 T HA -0.151 4.199 4.350 0.000 0.000 0.268 83 T C 1.802 176.538 174.700 0.060 0.000 1.044 83 T CA 0.880 63.028 62.100 0.081 0.000 1.139 83 T CB -0.290 68.628 68.868 0.082 0.000 0.867 83 T HN 0.347 nan 8.240 nan 0.000 0.454 84 A N 1.703 124.565 122.820 0.070 0.000 1.970 84 A HA 0.145 4.465 4.320 0.000 0.000 0.216 84 A C 2.591 180.196 177.584 0.035 0.000 1.170 84 A CA 1.535 53.600 52.037 0.047 0.000 0.645 84 A CB -0.557 18.473 19.000 0.050 0.000 0.816 84 A HN 0.714 nan 8.150 nan 0.000 0.447 85 S N -2.823 112.898 115.700 0.036 0.000 2.502 85 S HA 0.176 4.646 4.470 0.000 0.000 0.215 85 S C 0.876 175.478 174.600 0.004 0.000 1.009 85 S CA 0.976 59.188 58.200 0.019 0.000 0.908 85 S CB -0.027 63.187 63.200 0.023 0.000 0.801 85 S HN 0.802 nan 8.310 nan 0.000 0.505 86 S N 0.445 116.147 115.700 0.002 0.000 3.127 86 S HA -0.157 4.314 4.470 0.000 0.000 0.281 86 S C 0.556 175.135 174.600 -0.034 0.000 1.293 86 S CA 0.512 58.705 58.200 -0.012 0.000 1.156 86 S CB -2.388 60.805 63.200 -0.011 0.000 1.389 86 S HN 1.394 nan 8.310 nan 0.000 0.672 87 A N 0.510 123.305 122.820 -0.041 0.000 2.531 87 A HA 0.536 4.857 4.320 0.000 0.000 0.236 87 A C 0.300 177.823 177.584 -0.101 0.000 1.062 87 A CA 0.461 52.460 52.037 -0.064 0.000 0.760 87 A CB 0.076 19.039 19.000 -0.061 0.000 0.995 87 A HN 0.520 nan 8.150 nan 0.000 0.501 88 I N 1.661 122.175 120.570 -0.092 0.000 2.530 88 I HA 0.443 4.613 4.170 0.000 0.000 0.297 88 I C -0.646 175.407 176.117 -0.106 0.000 1.011 88 I CA -0.756 60.484 61.300 -0.100 0.000 1.107 88 I CB 2.181 40.145 38.000 -0.059 0.000 1.285 88 I HN 0.322 nan 8.210 nan 0.000 0.436 89 V N 6.143 125.983 119.914 -0.123 0.000 2.540 89 V HA 0.533 4.654 4.120 0.000 0.000 0.302 89 V C -0.618 175.502 176.094 0.045 0.000 1.035 89 V CA -0.735 61.514 62.300 -0.084 0.000 0.873 89 V CB 2.230 33.929 31.823 -0.207 0.000 0.992 89 V HN 0.462 nan 8.190 nan 0.000 0.428 90 V N 4.858 124.808 119.914 0.059 0.000 2.709 90 V HA 0.911 5.031 4.120 0.000 0.000 0.308 90 V C -0.253 175.906 176.094 0.107 0.000 1.062 90 V CA 0.123 62.479 62.300 0.094 0.000 0.901 90 V CB 2.616 34.458 31.823 0.031 0.000 1.003 90 V HN 1.099 nan 8.190 nan 0.000 0.425 91 T N 3.026 117.677 114.554 0.162 0.000 2.906 91 T HA 0.649 4.999 4.350 0.000 0.000 0.295 91 T C -0.807 173.878 174.700 -0.027 0.000 1.075 91 T CA -0.784 61.369 62.100 0.088 0.000 1.005 91 T CB 1.983 70.987 68.868 0.227 0.000 1.136 91 T HN 0.733 nan 8.240 nan 0.000 0.498 92 Q N 1.017 120.682 119.800 -0.225 0.000 2.245 92 Q HA 0.479 4.819 4.340 0.000 0.000 0.256 92 Q C -0.651 174.989 176.000 -0.600 0.000 0.942 92 Q CA -0.889 54.783 55.803 -0.218 0.000 0.896 92 Q CB 1.129 29.797 28.738 -0.117 0.000 1.272 92 Q HN 0.649 nan 8.270 nan 0.000 0.442 93 H N -0.263 118.905 119.070 0.164 0.000 2.961 93 H HA 0.183 4.740 4.556 0.000 0.000 0.371 93 H C 0.380 175.818 175.328 0.183 0.000 1.190 93 H CA -0.437 55.714 56.048 0.170 0.000 1.138 93 H CB 2.056 31.948 29.762 0.218 0.000 1.816 93 H HN 0.912 nan 8.280 nan 0.000 0.551 94 G N 0.495 109.428 108.800 0.221 0.000 2.494 94 G HA2 -0.021 3.939 3.960 0.000 0.000 0.216 94 G HA3 -0.021 3.939 3.960 0.000 0.000 0.216 94 G C 0.609 175.648 174.900 0.230 0.000 1.140 94 G CA 0.243 45.455 45.100 0.185 0.000 0.801 94 G HN 0.435 nan 8.290 nan 0.000 0.536 95 R N -0.783 119.783 120.500 0.110 0.000 2.668 95 R HA 0.438 4.778 4.340 0.000 0.000 0.272 95 R C -1.709 174.311 176.300 -0.467 0.000 1.019 95 R CA -0.630 55.387 56.100 -0.139 0.000 0.894 95 R CB 1.950 32.175 30.300 -0.126 0.000 1.228 95 R HN -0.104 nan 8.270 nan 0.000 0.460 96 V N 3.750 123.095 119.914 -0.949 0.000 2.405 96 V HA 0.296 4.416 4.120 0.000 0.000 0.264 96 V C 0.215 175.783 176.094 -0.876 0.000 1.048 96 V CA 0.120 61.624 62.300 -1.326 0.000 0.966 96 V CB 0.571 31.336 31.823 -1.764 0.000 1.015 96 V HN 0.924 nan 8.190 nan 0.000 0.477 97 T N 0.556 114.662 114.554 -0.747 0.000 2.864 97 T HA 0.352 4.702 4.350 0.000 0.000 0.299 97 T C 0.942 175.351 174.700 -0.485 0.000 1.166 97 T CA -0.129 61.666 62.100 -0.509 0.000 1.007 97 T CB 1.800 70.461 68.868 -0.345 0.000 1.219 97 T HN 0.235 nan 8.240 nan 0.000 0.506 98 S N 0.181 115.664 115.700 -0.363 0.000 2.359 98 S HA -0.117 4.353 4.470 0.000 0.000 0.224 98 S C 2.113 176.512 174.600 -0.336 0.000 1.035 98 S CA 1.454 59.473 58.200 -0.301 0.000 1.018 98 S CB -0.576 62.521 63.200 -0.170 0.000 0.876 98 S HN 0.579 nan 8.310 nan 0.000 0.448 99 V N 1.897 121.613 119.914 -0.329 0.000 2.427 99 V HA -0.169 3.951 4.120 0.000 0.000 0.248 99 V C 2.601 178.335 176.094 -0.599 0.000 1.051 99 V CA 1.501 63.533 62.300 -0.446 0.000 1.048 99 V CB -1.221 30.375 31.823 -0.379 0.000 0.666 99 V HN 0.535 nan 8.190 nan 0.000 0.456 100 A N 0.246 122.794 122.820 -0.454 0.000 1.883 100 A HA -0.184 4.136 4.320 0.000 0.000 0.217 100 A C 2.467 179.779 177.584 -0.452 0.000 1.186 100 A CA 2.245 54.035 52.037 -0.412 0.000 0.624 100 A CB -0.877 17.867 19.000 -0.428 0.000 0.822 100 A HN 0.575 nan 8.150 nan 0.000 0.444 101 A N -0.738 121.833 122.820 -0.414 0.000 1.908 101 A HA -0.260 4.060 4.320 0.000 0.000 0.218 101 A C 2.135 179.218 177.584 -0.835 0.000 1.181 101 A CA 1.886 53.526 52.037 -0.661 0.000 0.627 101 A CB -0.638 17.955 19.000 -0.678 0.000 0.818 101 A HN 0.679 nan 8.150 nan 0.000 0.445 102 Q N -1.486 117.901 119.800 -0.687 0.000 2.046 102 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 102 Q C 2.129 177.922 176.000 -0.345 0.000 0.975 102 Q CA 1.550 56.802 55.803 -0.919 0.000 0.836 102 Q CB -0.308 27.813 28.738 -1.028 0.000 0.896 102 Q HN 0.771 nan 8.270 nan 0.000 0.428 103 H N -0.718 118.241 119.070 -0.184 0.000 2.352 103 H HA -0.147 4.410 4.556 0.000 0.000 0.299 103 H C 1.955 177.318 175.328 0.058 0.000 1.097 103 H CA 1.797 57.862 56.048 0.029 0.000 1.311 103 H CB -0.547 29.283 29.762 0.113 0.000 1.377 103 H HN 0.416 nan 8.280 nan 0.000 0.504 104 H N -0.273 118.801 119.070 0.007 0.000 2.290 104 H HA -0.173 4.383 4.556 0.000 0.000 0.298 104 H C 1.778 177.111 175.328 0.009 0.000 1.087 104 H CA 1.930 57.945 56.048 -0.055 0.000 1.291 104 H CB -0.308 29.244 29.762 -0.350 0.000 1.369 104 H HN 0.229 nan 8.280 nan 0.000 0.492 105 W N 0.720 121.933 121.300 -0.144 0.000 2.388 105 W HA 0.028 4.688 4.660 0.000 0.000 0.294 105 W C 2.784 179.323 176.519 0.033 0.000 1.212 105 W CA 1.297 58.594 57.345 -0.080 0.000 1.271 105 W CB -1.183 28.252 29.460 -0.043 0.000 1.126 105 W HN 0.444 nan 8.180 nan 0.000 0.535 106 A N 0.263 123.291 122.820 0.345 0.000 1.908 106 A HA -0.222 4.098 4.320 0.000 0.000 0.218 106 A C 2.046 179.727 177.584 0.161 0.000 1.181 106 A CA 2.743 54.982 52.037 0.336 0.000 0.627 106 A CB -1.185 18.084 19.000 0.448 0.000 0.818 106 A HN 0.217 nan 8.150 nan 0.000 0.445 107 T N 0.219 114.825 114.554 0.086 0.000 2.708 107 T HA -0.029 4.321 4.350 0.000 0.000 0.266 107 T C 2.238 176.919 174.700 -0.032 0.000 1.037 107 T CA 1.697 63.806 62.100 0.015 0.000 1.146 107 T CB -0.498 68.360 68.868 -0.018 0.000 0.865 107 T HN 0.619 nan 8.240 nan 0.000 0.435 108 A N 1.030 123.779 122.820 -0.118 0.000 1.933 108 A HA -0.035 4.285 4.320 0.000 0.000 0.218 108 A C 2.283 179.911 177.584 0.074 0.000 1.175 108 A CA 1.246 53.179 52.037 -0.173 0.000 0.628 108 A CB -0.807 17.934 19.000 -0.432 0.000 0.814 108 A HN 0.538 nan 8.150 nan 0.000 0.444 109 I N -0.286 120.408 120.570 0.206 0.000 2.226 109 I HA -0.275 3.895 4.170 0.000 0.000 0.245 109 I C 2.889 179.066 176.117 0.100 0.000 1.100 109 I CA 1.028 62.423 61.300 0.158 0.000 1.374 109 I CB -0.278 37.623 38.000 -0.164 0.000 1.057 109 I HN 0.356 nan 8.210 nan 0.000 0.413 110 A N 0.068 122.935 122.820 0.078 0.000 2.019 110 A HA -0.099 4.221 4.320 0.000 0.000 0.219 110 A C 2.343 179.962 177.584 0.057 0.000 1.164 110 A CA 1.471 53.554 52.037 0.076 0.000 0.644 110 A CB -0.559 18.485 19.000 0.074 0.000 0.805 110 A HN 0.276 nan 8.150 nan 0.000 0.449 111 V N -0.970 118.966 119.914 0.037 0.000 2.426 111 V HA -0.003 4.117 4.120 0.000 0.000 0.242 111 V C 2.152 178.267 176.094 0.036 0.000 1.036 111 V CA 1.462 63.772 62.300 0.017 0.000 1.044 111 V CB -0.316 31.488 31.823 -0.031 0.000 0.688 111 V HN 0.524 nan 8.190 nan 0.000 0.462 112 L N -0.798 120.467 121.223 0.070 0.000 2.609 112 L HA 0.566 4.906 4.340 0.000 0.000 0.230 112 L C 1.026 178.011 176.870 0.192 0.000 1.087 112 L CA 0.692 55.605 54.840 0.122 0.000 0.874 112 L CB 0.314 42.449 42.059 0.127 0.000 1.114 112 L HN 0.533 nan 8.230 nan 0.000 0.488 113 G N 1.090 110.002 108.800 0.188 0.000 2.592 113 G HA2 -0.200 3.760 3.960 0.000 0.000 0.684 113 G HA3 -0.200 3.760 3.960 0.000 0.000 0.684 113 G C -0.731 174.243 174.900 0.122 0.000 1.291 113 G CA -0.776 44.409 45.100 0.140 0.000 0.891 113 G HN 0.142 nan 8.290 nan 0.000 0.544 114 R N 1.302 121.805 120.500 0.005 0.000 2.267 114 R HA 0.489 4.829 4.340 0.000 0.000 0.319 114 R C -1.644 174.493 176.300 -0.273 0.000 1.067 114 R CA -1.103 54.907 56.100 -0.150 0.000 0.936 114 R CB 0.621 30.903 30.300 -0.030 0.000 1.006 114 R HN 0.498 nan 8.270 nan 0.000 0.452 115 P HA 0.146 nan 4.420 nan 0.000 0.278 115 P C -0.526 176.497 177.300 -0.462 0.000 1.258 115 P CA -0.519 62.143 63.100 -0.729 0.000 0.811 115 P CB 1.082 31.762 31.700 -1.700 0.000 1.063 116 K N -0.061 120.143 120.400 -0.327 0.000 2.167 116 K HA 0.220 4.540 4.320 0.000 0.000 0.203 116 K C 0.925 177.389 176.600 -0.227 0.000 1.052 116 K CA 0.871 57.029 56.287 -0.215 0.000 0.956 116 K CB -0.331 32.089 32.500 -0.135 0.000 0.735 116 K HN 0.656 nan 8.250 nan 0.000 0.451 117 A N 0.493 123.141 122.820 -0.286 0.000 2.594 117 A HA 0.708 5.028 4.320 0.000 0.000 0.295 117 A C -1.310 176.112 177.584 -0.271 0.000 1.071 117 A CA -0.721 51.183 52.037 -0.221 0.000 0.685 117 A CB 1.289 20.225 19.000 -0.108 0.000 1.285 117 A HN 0.064 nan 8.150 nan 0.000 0.405 118 I N 1.104 121.553 120.570 -0.202 0.000 2.498 118 I HA 0.367 4.537 4.170 0.000 0.000 0.290 118 I C -0.366 175.784 176.117 0.056 0.000 1.032 118 I CA -0.513 60.718 61.300 -0.115 0.000 1.073 118 I CB 2.354 40.140 38.000 -0.357 0.000 1.251 118 I HN 0.542 nan 8.210 nan 0.000 0.426 119 K N 4.549 125.001 120.400 0.087 0.000 2.213 119 K HA 0.625 4.945 4.320 0.000 0.000 0.270 119 K C -0.307 176.317 176.600 0.040 0.000 1.002 119 K CA -0.490 55.845 56.287 0.080 0.000 0.868 119 K CB 2.126 34.656 32.500 0.049 0.000 1.093 119 K HN 0.774 nan 8.250 nan 0.000 0.454 120 T N -1.530 113.029 114.554 0.009 0.000 2.831 120 T HA 0.308 4.658 4.350 0.000 0.000 0.287 120 T C -0.344 174.317 174.700 -0.064 0.000 1.070 120 T CA -0.985 60.999 62.100 -0.194 0.000 1.010 120 T CB 1.288 69.738 68.868 -0.697 0.000 1.264 120 T HN 0.558 nan 8.240 nan 0.000 0.532 121 D N 0.023 120.415 120.400 -0.014 0.000 2.440 121 D HA 0.186 4.826 4.640 0.000 0.000 0.269 121 D C 0.603 177.031 176.300 0.214 0.000 1.249 121 D CA -0.626 53.446 54.000 0.121 0.000 1.055 121 D CB 0.105 41.003 40.800 0.163 0.000 1.104 121 D HN 0.637 nan 8.370 nan 0.000 0.561 122 N N -1.510 117.297 118.700 0.178 0.000 2.327 122 N HA 0.170 4.911 4.740 0.000 0.000 0.231 122 N C 0.537 176.148 175.510 0.168 0.000 1.130 122 N CA -0.493 52.655 53.050 0.163 0.000 0.845 122 N CB -0.158 38.378 38.487 0.082 0.000 1.073 122 N HN 0.481 nan 8.380 nan 0.000 0.496 123 G N -0.255 108.686 108.800 0.235 0.000 2.484 123 G HA2 0.027 3.987 3.960 0.000 0.000 0.235 123 G HA3 0.027 3.987 3.960 0.000 0.000 0.235 123 G C 0.869 175.775 174.900 0.010 0.000 1.282 123 G CA -0.113 45.035 45.100 0.080 0.000 0.857 123 G HN 0.252 nan 8.290 nan 0.000 0.571 124 S N 0.278 115.927 115.700 -0.085 0.000 2.389 124 S HA -0.293 4.177 4.470 0.000 0.000 0.231 124 S C 2.538 177.045 174.600 -0.155 0.000 1.052 124 S CA 2.252 60.391 58.200 -0.101 0.000 1.053 124 S CB -0.678 62.438 63.200 -0.141 0.000 0.886 124 S HN 1.047 nan 8.310 nan 0.000 0.456 125 C N -0.409 118.678 119.300 -0.355 0.000 2.437 125 C HA 0.179 4.639 4.460 0.000 0.000 0.283 125 C C 1.936 176.709 174.990 -0.362 0.000 1.424 125 C CA -0.090 58.629 59.018 -0.499 0.000 1.782 125 C CB -2.040 25.194 27.740 -0.845 0.000 1.833 125 C HN 0.528 nan 8.230 nan 0.000 0.532 126 F N 1.921 121.914 119.950 0.071 0.000 2.653 126 F HA 0.166 4.693 4.527 0.000 0.000 0.288 126 F C 2.517 178.488 175.800 0.285 0.000 1.121 126 F CA 1.140 59.275 58.000 0.224 0.000 1.384 126 F CB -0.888 38.294 39.000 0.303 0.000 1.115 126 F HN 0.306 nan 8.300 nan 0.000 0.599 127 T N -2.421 112.318 114.554 0.307 0.000 3.086 127 T HA 0.121 4.471 4.350 0.000 0.000 0.250 127 T C 0.915 175.707 174.700 0.154 0.000 1.074 127 T CA 0.189 62.425 62.100 0.226 0.000 0.988 127 T CB -0.781 68.172 68.868 0.142 0.000 0.988 127 T HN 0.090 nan 8.240 nan 0.000 0.530 128 S N 0.843 116.614 115.700 0.118 0.000 2.576 128 S HA 0.296 4.766 4.470 0.000 0.000 0.272 128 S C 1.152 175.814 174.600 0.103 0.000 1.352 128 S CA -0.659 57.585 58.200 0.073 0.000 1.021 128 S CB 1.354 64.568 63.200 0.024 0.000 0.887 128 S HN 0.196 nan 8.310 nan 0.000 0.542 129 K N 1.443 121.889 120.400 0.077 0.000 2.063 129 K HA -0.114 4.206 4.320 0.000 0.000 0.208 129 K C 2.432 179.099 176.600 0.112 0.000 1.048 129 K CA 1.742 58.081 56.287 0.087 0.000 0.928 129 K CB -0.844 31.694 32.500 0.064 0.000 0.713 129 K HN 0.673 nan 8.250 nan 0.000 0.442 130 S N -0.928 114.830 115.700 0.098 0.000 2.359 130 S HA -0.164 4.307 4.470 0.000 0.000 0.224 130 S C 1.838 176.557 174.600 0.199 0.000 1.035 130 S CA 2.110 60.385 58.200 0.124 0.000 1.018 130 S CB -0.529 62.711 63.200 0.067 0.000 0.876 130 S HN 0.478 nan 8.310 nan 0.000 0.448 131 T N 1.750 116.414 114.554 0.185 0.000 2.857 131 T HA -0.014 4.336 4.350 0.000 0.000 0.266 131 T C 1.908 176.804 174.700 0.326 0.000 1.048 131 T CA 1.237 63.504 62.100 0.278 0.000 1.139 131 T CB -0.304 68.723 68.868 0.265 0.000 0.874 131 T HN 0.459 nan 8.240 nan 0.000 0.455 132 R N 1.091 121.747 120.500 0.260 0.000 2.096 132 R HA -0.195 4.145 4.340 0.000 0.000 0.240 132 R C 2.360 178.790 176.300 0.217 0.000 1.139 132 R CA 2.037 58.279 56.100 0.236 0.000 0.952 132 R CB -0.201 30.210 30.300 0.185 0.000 0.854 132 R HN 0.278 nan 8.270 nan 0.000 0.436 133 E N -0.259 120.067 120.200 0.210 0.000 2.072 133 E HA -0.205 4.145 4.350 0.000 0.000 0.191 133 E C 1.619 178.363 176.600 0.239 0.000 0.985 133 E CA 1.608 58.117 56.400 0.181 0.000 0.801 133 E CB -0.558 29.231 29.700 0.148 0.000 0.750 133 E HN 0.516 nan 8.360 nan 0.000 0.452 134 W N 0.553 121.942 121.300 0.148 0.000 2.355 134 W HA -0.144 4.516 4.660 0.000 0.000 0.309 134 W C 1.770 178.436 176.519 0.244 0.000 1.206 134 W CA 1.821 59.298 57.345 0.220 0.000 1.284 134 W CB -0.223 29.398 29.460 0.268 0.000 1.145 134 W HN 0.114 nan 8.180 nan 0.000 0.502 135 L N 0.262 121.801 121.223 0.527 0.000 2.046 135 L HA -0.190 4.150 4.340 0.000 0.000 0.208 135 L C 2.719 179.656 176.870 0.111 0.000 1.077 135 L CA 1.350 56.356 54.840 0.277 0.000 0.747 135 L CB -1.324 40.811 42.059 0.127 0.000 0.896 135 L HN 0.095 nan 8.230 nan 0.000 0.432 136 A N -0.000 122.881 122.820 0.103 0.000 1.902 136 A HA -0.243 4.077 4.320 0.000 0.000 0.217 136 A C 2.455 180.023 177.584 -0.026 0.000 1.181 136 A CA 1.661 53.720 52.037 0.037 0.000 0.623 136 A CB -0.611 18.418 19.000 0.048 0.000 0.818 136 A HN 0.347 nan 8.150 nan 0.000 0.443 137 R N -1.655 118.807 120.500 -0.064 0.000 2.105 137 R HA -0.203 4.137 4.340 0.000 0.000 0.239 137 R C 1.647 177.752 176.300 -0.325 0.000 1.135 137 R CA 1.857 57.833 56.100 -0.207 0.000 0.967 137 R CB -0.317 29.821 30.300 -0.270 0.000 0.861 137 R HN 0.695 nan 8.270 nan 0.000 0.442 138 W N -0.143 120.953 121.300 -0.340 0.000 3.139 138 W HA 0.223 4.883 4.660 0.000 0.000 0.260 138 W C 1.073 177.456 176.519 -0.226 0.000 1.312 138 W CA 0.722 57.860 57.345 -0.346 0.000 1.606 138 W CB 0.355 29.507 29.460 -0.513 0.000 1.118 138 W HN 0.410 nan 8.180 nan 0.000 0.675 139 G N 1.462 110.267 108.800 0.007 0.000 2.221 139 G HA2 -0.321 3.639 3.960 0.000 0.000 0.265 139 G HA3 -0.321 3.639 3.960 0.000 0.000 0.265 139 G C -0.199 174.683 174.900 -0.030 0.000 1.041 139 G CA -0.127 44.964 45.100 -0.015 0.000 0.807 139 G HN 0.227 nan 8.290 nan 0.000 0.502 140 I N 0.889 121.434 120.570 -0.042 0.000 2.339 140 I HA 0.592 4.762 4.170 0.000 0.000 0.290 140 I C 0.898 176.957 176.117 -0.096 0.000 0.994 140 I CA -0.593 60.629 61.300 -0.130 0.000 1.191 140 I CB 1.652 39.503 38.000 -0.248 0.000 1.343 140 I HN 0.290 nan 8.210 nan 0.000 0.458 141 A N 6.239 129.002 122.820 -0.094 0.000 2.366 141 A HA 0.310 4.630 4.320 0.000 0.000 0.249 141 A C -0.546 177.041 177.584 0.006 0.000 1.084 141 A CA 0.011 52.028 52.037 -0.033 0.000 0.794 141 A CB 0.269 19.246 19.000 -0.038 0.000 1.034 141 A HN 0.879 nan 8.150 nan 0.000 0.491 142 H N 0.007 119.033 119.070 -0.073 0.000 2.759 142 H HA 0.544 5.100 4.556 0.000 0.000 0.354 142 H C -0.844 174.465 175.328 -0.032 0.000 1.074 142 H CA -0.107 55.902 56.048 -0.065 0.000 1.226 142 H CB 1.578 31.325 29.762 -0.025 0.000 1.648 142 H HN 0.825 nan 8.280 nan 0.000 0.529 143 T N 1.732 116.257 114.554 -0.048 0.000 2.887 143 T HA 0.471 4.821 4.350 0.000 0.000 0.288 143 T C -0.193 174.361 174.700 -0.244 0.000 1.021 143 T CA -0.864 61.133 62.100 -0.170 0.000 1.000 143 T CB 1.941 70.772 68.868 -0.062 0.000 1.034 143 T HN 0.596 nan 8.240 nan 0.000 0.467 144 T N -0.635 113.775 114.554 -0.240 0.000 2.893 144 T HA 0.872 5.222 4.350 0.000 0.000 0.291 144 T C 0.141 174.807 174.700 -0.057 0.000 1.028 144 T CA -0.619 61.393 62.100 -0.147 0.000 0.995 144 T CB 1.698 70.483 68.868 -0.138 0.000 1.051 144 T HN 1.200 nan 8.240 nan 0.000 0.470 145 G N 1.106 109.899 108.800 -0.012 0.000 2.866 145 G HA2 0.668 4.628 3.960 0.000 0.000 0.289 145 G HA3 0.668 4.628 3.960 0.000 0.000 0.289 145 G C -0.415 174.503 174.900 0.030 0.000 1.396 145 G CA -1.177 43.927 45.100 0.006 0.000 0.848 145 G HN 1.207 nan 8.290 nan 0.000 0.515 146 I N -1.320 119.268 120.570 0.029 0.000 2.882 146 I HA 0.446 4.616 4.170 0.000 0.000 0.286 146 I C -2.471 173.676 176.117 0.051 0.000 1.139 146 I CA -1.786 59.538 61.300 0.039 0.000 1.379 146 I CB 0.769 38.787 38.000 0.030 0.000 1.410 146 I HN 0.058 nan 8.210 nan 0.000 0.594 147 P HA 0.104 nan 4.420 nan 0.000 0.265 147 P C 0.699 178.034 177.300 0.058 0.000 1.193 147 P CA 1.019 64.163 63.100 0.073 0.000 0.765 147 P CB 0.709 32.455 31.700 0.076 0.000 0.823 148 G N 2.326 111.162 108.800 0.060 0.000 2.179 148 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 148 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 148 G C 0.203 175.125 174.900 0.037 0.000 0.977 148 G CA 0.176 45.305 45.100 0.048 0.000 0.641 148 G HN 0.839 nan 8.290 nan 0.000 0.533 149 N N -0.128 118.593 118.700 0.034 0.000 2.412 149 N HA 0.409 5.150 4.740 0.000 0.000 0.254 149 N C 1.175 176.700 175.510 0.024 0.000 1.232 149 N CA 0.875 53.941 53.050 0.026 0.000 0.880 149 N CB 1.097 39.597 38.487 0.022 0.000 1.076 149 N HN 0.085 nan 8.380 nan 0.000 0.458 150 S N 1.167 116.879 115.700 0.020 0.000 2.348 150 S HA -0.187 4.284 4.470 0.000 0.000 0.221 150 S C 1.638 176.250 174.600 0.019 0.000 1.033 150 S CA 0.900 59.112 58.200 0.019 0.000 1.010 150 S CB -0.335 62.875 63.200 0.016 0.000 0.891 150 S HN 0.711 nan 8.310 nan 0.000 0.442 151 Q N -0.245 119.565 119.800 0.016 0.000 2.152 151 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 151 Q C 1.974 177.985 176.000 0.019 0.000 0.985 151 Q CA 1.661 57.473 55.803 0.015 0.000 0.863 151 Q CB -0.627 28.118 28.738 0.011 0.000 0.904 151 Q HN 0.642 nan 8.270 nan 0.000 0.422 152 G N -1.081 107.731 108.800 0.020 0.000 3.079 152 G HA2 0.022 3.982 3.960 0.000 0.000 0.233 152 G HA3 0.022 3.982 3.960 0.000 0.000 0.233 152 G C 1.107 176.024 174.900 0.029 0.000 1.062 152 G CA -0.121 44.993 45.100 0.023 0.000 0.809 152 G HN 0.053 nan 8.290 nan 0.000 0.535 153 Q N -0.659 119.159 119.800 0.030 0.000 2.101 153 Q HA 0.289 4.630 4.340 0.000 0.000 0.236 153 Q C 2.250 178.270 176.000 0.032 0.000 0.772 153 Q CA 0.501 56.324 55.803 0.034 0.000 0.944 153 Q CB 0.905 29.666 28.738 0.040 0.000 1.171 153 Q HN 0.317 nan 8.270 nan 0.000 0.463 154 A N 1.068 123.905 122.820 0.028 0.000 1.933 154 A HA -0.123 4.197 4.320 0.000 0.000 0.218 154 A C 2.104 179.701 177.584 0.022 0.000 1.175 154 A CA 1.279 53.330 52.037 0.024 0.000 0.628 154 A CB -0.377 18.636 19.000 0.020 0.000 0.814 154 A HN 0.239 nan 8.150 nan 0.000 0.444 155 M N -1.338 118.276 119.600 0.023 0.000 2.132 155 M HA -0.086 4.394 4.480 0.000 0.000 0.263 155 M C 2.169 178.479 176.300 0.017 0.000 1.065 155 M CA 1.364 56.676 55.300 0.020 0.000 1.122 155 M CB -0.403 32.211 32.600 0.023 0.000 1.365 155 M HN 0.292 nan 8.290 nan 0.000 0.411 156 V N 0.730 120.658 119.914 0.023 0.000 2.515 156 V HA -0.215 3.905 4.120 0.000 0.000 0.250 156 V C 1.900 178.006 176.094 0.020 0.000 1.058 156 V CA 1.913 64.224 62.300 0.018 0.000 1.064 156 V CB -0.334 31.502 31.823 0.023 0.000 0.675 156 V HN 0.466 nan 8.190 nan 0.000 0.461 157 E N -0.217 119.999 120.200 0.027 0.000 2.077 157 E HA -0.270 4.080 4.350 0.000 0.000 0.193 157 E C 2.339 178.951 176.600 0.020 0.000 0.989 157 E CA 1.386 57.804 56.400 0.030 0.000 0.800 157 E CB -0.232 29.488 29.700 0.034 0.000 0.746 157 E HN 0.537 nan 8.360 nan 0.000 0.452 158 R N 0.982 121.491 120.500 0.015 0.000 2.083 158 R HA -0.169 4.172 4.340 0.000 0.000 0.237 158 R C 2.279 178.581 176.300 0.003 0.000 1.137 158 R CA 1.482 57.587 56.100 0.008 0.000 0.951 158 R CB -0.252 30.051 30.300 0.006 0.000 0.851 158 R HN 0.143 nan 8.270 nan 0.000 0.434 159 A N 0.878 123.698 122.820 0.001 0.000 1.940 159 A HA -0.220 4.101 4.320 0.000 0.000 0.219 159 A C 1.769 179.351 177.584 -0.003 0.000 1.176 159 A CA 1.899 53.932 52.037 -0.006 0.000 0.631 159 A CB -0.843 18.149 19.000 -0.013 0.000 0.814 159 A HN 0.643 nan 8.150 nan 0.000 0.446 160 N N -0.710 117.993 118.700 0.005 0.000 2.069 160 N HA -0.201 4.539 4.740 0.000 0.000 0.191 160 N C 2.021 177.534 175.510 0.006 0.000 1.031 160 N CA 1.505 54.561 53.050 0.011 0.000 0.852 160 N CB -0.216 38.287 38.487 0.026 0.000 1.018 160 N HN 0.475 nan 8.380 nan 0.000 0.423 161 R N 0.801 121.304 120.500 0.006 0.000 2.081 161 R HA -0.036 4.304 4.340 0.000 0.000 0.235 161 R C 2.300 178.599 176.300 -0.001 0.000 1.131 161 R CA 0.888 56.989 56.100 0.003 0.000 0.960 161 R CB -0.471 29.831 30.300 0.004 0.000 0.856 161 R HN 0.249 nan 8.270 nan 0.000 0.436 162 L N 0.649 121.870 121.223 -0.004 0.000 2.046 162 L HA -0.201 4.139 4.340 0.000 0.000 0.208 162 L C 2.420 179.286 176.870 -0.007 0.000 1.077 162 L CA 1.189 56.025 54.840 -0.008 0.000 0.747 162 L CB -0.410 41.642 42.059 -0.013 0.000 0.896 162 L HN 0.193 nan 8.230 nan 0.000 0.432 163 L N -0.425 120.795 121.223 -0.006 0.000 2.027 163 L HA -0.222 4.118 4.340 0.000 0.000 0.206 163 L C 2.661 179.530 176.870 -0.001 0.000 1.074 163 L CA 1.469 56.306 54.840 -0.004 0.000 0.745 163 L CB -0.373 41.684 42.059 -0.002 0.000 0.898 163 L HN 0.170 nan 8.230 nan 0.000 0.433 164 K N -0.289 120.109 120.400 -0.003 0.000 2.057 164 K HA -0.183 4.137 4.320 0.000 0.000 0.207 164 K C 1.724 178.323 176.600 -0.003 0.000 1.049 164 K CA 1.540 57.823 56.287 -0.006 0.000 0.931 164 K CB -0.189 32.305 32.500 -0.010 0.000 0.714 164 K HN 0.264 nan 8.250 nan 0.000 0.440 165 D N 0.759 121.157 120.400 -0.002 0.000 2.117 165 D HA -0.154 4.486 4.640 0.000 0.000 0.197 165 D C 1.818 178.119 176.300 0.002 0.000 0.987 165 D CA 1.184 55.184 54.000 -0.001 0.000 0.829 165 D CB -0.051 40.747 40.800 -0.003 0.000 0.961 165 D HN -0.014 nan 8.370 nan 0.000 0.460 166 K N 0.900 121.301 120.400 0.002 0.000 2.057 166 K HA -0.034 4.287 4.320 0.000 0.000 0.207 166 K C 2.090 178.700 176.600 0.016 0.000 1.049 166 K CA 0.754 57.045 56.287 0.006 0.000 0.931 166 K CB -0.535 31.966 32.500 0.003 0.000 0.714 166 K HN 0.119 nan 8.250 nan 0.000 0.440 167 I N 0.369 120.948 120.570 0.016 0.000 2.163 167 I HA -0.320 3.850 4.170 0.000 0.000 0.243 167 I C 2.669 178.805 176.117 0.031 0.000 1.085 167 I CA 1.529 62.844 61.300 0.025 0.000 1.347 167 I CB -0.319 37.689 38.000 0.014 0.000 1.044 167 I HN 0.250 nan 8.210 nan 0.000 0.408 168 R N 0.851 121.363 120.500 0.020 0.000 2.083 168 R HA -0.171 4.169 4.340 0.000 0.000 0.237 168 R C 2.297 178.611 176.300 0.024 0.000 1.137 168 R CA 1.891 58.005 56.100 0.022 0.000 0.951 168 R CB -0.293 30.013 30.300 0.010 0.000 0.851 168 R HN 0.157 nan 8.270 nan 0.000 0.434 169 V N 1.484 121.407 119.914 0.015 0.000 2.343 169 V HA -0.250 3.870 4.120 0.000 0.000 0.247 169 V C 2.425 178.526 176.094 0.011 0.000 1.051 169 V CA 1.753 64.059 62.300 0.009 0.000 1.036 169 V CB -0.389 31.436 31.823 0.005 0.000 0.654 169 V HN 0.347 nan 8.190 nan 0.000 0.451 170 L N -0.054 121.184 121.223 0.024 0.000 2.017 170 L HA -0.156 4.184 4.340 0.000 0.000 0.208 170 L C 2.755 179.649 176.870 0.040 0.000 1.073 170 L CA 1.631 56.490 54.840 0.031 0.000 0.745 170 L CB -0.868 41.220 42.059 0.049 0.000 0.894 170 L HN 0.363 nan 8.230 nan 0.000 0.432 171 A N -0.003 122.866 122.820 0.082 0.000 1.877 171 A HA -0.225 4.096 4.320 0.000 0.000 0.216 171 A C 2.168 179.783 177.584 0.053 0.000 1.186 171 A CA 1.722 53.860 52.037 0.168 0.000 0.620 171 A CB -0.485 18.632 19.000 0.194 0.000 0.822 171 A HN 0.443 nan 8.150 nan 0.000 0.443 172 E N -0.787 119.426 120.200 0.023 0.000 2.110 172 E HA -0.105 4.245 4.350 0.000 0.000 0.193 172 E C 2.090 178.641 176.600 -0.080 0.000 0.988 172 E CA 0.668 57.056 56.400 -0.021 0.000 0.804 172 E CB -0.345 29.352 29.700 -0.006 0.000 0.745 172 E HN 0.626 nan 8.360 nan 0.000 0.458 173 G N 1.304 110.061 108.800 -0.071 0.000 2.432 173 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 173 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 173 G C 1.043 175.846 174.900 -0.162 0.000 1.135 173 G CA 0.771 45.819 45.100 -0.088 0.000 0.767 173 G HN 0.125 nan 8.290 nan 0.000 0.550 174 D N 0.061 120.304 120.400 -0.262 0.000 2.340 174 D HA 0.218 4.859 4.640 0.000 0.000 0.220 174 D C 1.916 177.720 176.300 -0.828 0.000 1.039 174 D CA 0.834 54.530 54.000 -0.506 0.000 0.866 174 D CB 0.022 40.483 40.800 -0.566 0.000 0.913 174 D HN 0.392 nan 8.370 nan 0.000 0.523 175 G N 0.450 108.935 108.800 -0.525 0.000 2.157 175 G HA2 -0.252 3.708 3.960 0.000 0.000 0.239 175 G HA3 -0.252 3.708 3.960 0.000 0.000 0.239 175 G C -0.102 174.640 174.900 -0.264 0.000 0.982 175 G CA -0.528 44.342 45.100 -0.383 0.000 0.650 175 G HN 0.182 nan 8.290 nan 0.000 0.527 176 F N 0.740 120.686 119.950 -0.008 0.000 2.334 176 F HA 0.665 5.192 4.527 0.000 0.000 0.367 176 F C 1.482 177.276 175.800 -0.011 0.000 1.115 176 F CA -1.224 56.770 58.000 -0.010 0.000 1.116 176 F CB 1.178 40.171 39.000 -0.010 0.000 1.230 176 F HN -0.029 nan 8.300 nan 0.000 0.484 177 M N 1.496 121.187 119.600 0.152 0.000 2.541 177 M HA 0.050 4.530 4.480 0.000 0.000 0.252 177 M C 0.983 177.322 176.300 0.064 0.000 1.125 177 M CA 1.220 56.567 55.300 0.078 0.000 1.091 177 M CB 0.235 32.862 32.600 0.046 0.000 1.420 177 M HN 0.496 nan 8.290 nan 0.000 0.486 178 K N -0.776 119.668 120.400 0.073 0.000 2.755 178 K HA 0.366 4.686 4.320 0.000 0.000 0.309 178 K C 0.034 176.642 176.600 0.014 0.000 0.972 178 K CA -0.804 55.501 56.287 0.031 0.000 1.092 178 K CB 0.578 33.087 32.500 0.016 0.000 3.486 178 K HN -0.089 nan 8.250 nan 0.000 1.168 179 R N 1.809 122.294 120.500 -0.024 0.000 2.543 179 R HA 0.191 4.532 4.340 0.000 0.000 0.277 179 R C -0.453 175.762 176.300 -0.142 0.000 1.074 179 R CA -0.062 55.996 56.100 -0.070 0.000 1.076 179 R CB 0.117 30.369 30.300 -0.080 0.000 0.993 179 R HN 0.308 nan 8.270 nan 0.000 0.459 180 I N 6.927 127.386 120.570 -0.184 0.000 2.556 180 I HA 0.116 4.287 4.170 0.000 0.000 0.284 180 I C -1.812 174.037 176.117 -0.448 0.000 1.114 180 I CA -1.977 59.075 61.300 -0.413 0.000 1.418 180 I CB 0.996 38.861 38.000 -0.225 0.000 1.394 180 I HN 0.457 nan 8.210 nan 0.000 0.552 181 P HA -0.016 nan 4.420 nan 0.000 0.265 181 P C 0.657 177.808 177.300 -0.249 0.000 1.187 181 P CA 0.192 63.060 63.100 -0.387 0.000 0.766 181 P CB 0.430 31.878 31.700 -0.420 0.000 0.820 182 T N 0.791 115.253 114.554 -0.154 0.000 2.699 182 T HA -0.188 4.162 4.350 0.000 0.000 0.268 182 T C 1.712 176.360 174.700 -0.087 0.000 1.036 182 T CA 2.238 64.276 62.100 -0.104 0.000 1.147 182 T CB -0.765 68.060 68.868 -0.072 0.000 0.862 182 T HN 0.602 nan 8.240 nan 0.000 0.446 183 S N 0.726 116.377 115.700 -0.081 0.000 2.507 183 S HA 0.028 4.498 4.470 0.000 0.000 0.235 183 S C 1.665 176.239 174.600 -0.044 0.000 0.988 183 S CA 0.470 58.639 58.200 -0.051 0.000 0.944 183 S CB -0.125 63.054 63.200 -0.036 0.000 0.762 183 S HN 0.260 nan 8.310 nan 0.000 0.526 184 K N 0.791 121.148 120.400 -0.071 0.000 2.360 184 K HA 0.276 4.596 4.320 0.000 0.000 0.196 184 K C 1.935 178.519 176.600 -0.027 0.000 1.049 184 K CA 0.184 56.451 56.287 -0.032 0.000 1.049 184 K CB -0.128 32.350 32.500 -0.035 0.000 0.881 184 K HN 0.520 nan 8.250 nan 0.000 0.542 185 Q N 0.094 119.860 119.800 -0.058 0.000 2.079 185 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 185 Q C 2.056 178.045 176.000 -0.018 0.000 0.974 185 Q CA 1.669 57.446 55.803 -0.043 0.000 0.840 185 Q CB -0.221 28.482 28.738 -0.059 0.000 0.898 185 Q HN 0.366 nan 8.270 nan 0.000 0.430 186 G N 1.014 109.802 108.800 -0.019 0.000 2.418 186 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 186 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 186 G C 1.118 176.018 174.900 -0.000 0.000 1.158 186 G CA 0.704 45.797 45.100 -0.013 0.000 0.771 186 G HN 0.305 nan 8.290 nan 0.000 0.545 187 E N -0.269 119.934 120.200 0.006 0.000 2.107 187 E HA 0.004 4.354 4.350 0.000 0.000 0.191 187 E C 2.428 179.044 176.600 0.028 0.000 0.982 187 E CA 0.324 56.732 56.400 0.013 0.000 0.809 187 E CB -0.105 29.604 29.700 0.014 0.000 0.756 187 E HN 0.414 nan 8.360 nan 0.000 0.459 188 L N 0.886 122.131 121.223 0.038 0.000 2.046 188 L HA -0.177 4.163 4.340 0.000 0.000 0.208 188 L C 2.390 179.287 176.870 0.044 0.000 1.077 188 L CA 0.749 55.622 54.840 0.054 0.000 0.747 188 L CB -0.083 42.022 42.059 0.077 0.000 0.896 188 L HN 0.147 nan 8.230 nan 0.000 0.432 189 L N 0.045 121.285 121.223 0.028 0.000 2.046 189 L HA -0.155 4.185 4.340 0.000 0.000 0.208 189 L C 2.564 179.454 176.870 0.034 0.000 1.077 189 L CA 2.058 56.912 54.840 0.024 0.000 0.747 189 L CB -0.813 41.251 42.059 0.009 0.000 0.896 189 L HN 0.282 nan 8.230 nan 0.000 0.432 190 A N -0.804 122.035 122.820 0.032 0.000 1.933 190 A HA -0.255 4.065 4.320 0.000 0.000 0.218 190 A C 2.446 180.079 177.584 0.081 0.000 1.175 190 A CA 1.879 53.942 52.037 0.043 0.000 0.628 190 A CB -0.585 18.429 19.000 0.023 0.000 0.814 190 A HN 0.502 nan 8.150 nan 0.000 0.444 191 K N -0.246 120.202 120.400 0.079 0.000 2.057 191 K HA -0.068 4.252 4.320 0.000 0.000 0.207 191 K C 2.153 178.846 176.600 0.154 0.000 1.049 191 K CA 1.189 57.554 56.287 0.130 0.000 0.931 191 K CB -0.338 32.216 32.500 0.091 0.000 0.714 191 K HN 0.345 nan 8.250 nan 0.000 0.440 192 A N 1.545 124.417 122.820 0.087 0.000 1.902 192 A HA -0.213 4.107 4.320 0.000 0.000 0.217 192 A C 2.172 179.782 177.584 0.043 0.000 1.181 192 A CA 1.817 53.888 52.037 0.055 0.000 0.623 192 A CB -0.578 18.443 19.000 0.035 0.000 0.818 192 A HN 0.546 nan 8.150 nan 0.000 0.443 193 M N -1.806 117.827 119.600 0.054 0.000 2.086 193 M HA -0.183 4.297 4.480 0.000 0.000 0.261 193 M C 2.166 178.496 176.300 0.050 0.000 1.067 193 M CA 2.431 57.754 55.300 0.038 0.000 1.116 193 M CB -0.382 32.242 32.600 0.039 0.000 1.348 193 M HN 0.557 nan 8.290 nan 0.000 0.407 194 Y N 0.950 121.245 120.300 -0.009 0.000 2.114 194 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 194 Y C 2.180 178.076 175.900 -0.006 0.000 1.165 194 Y CA 2.186 60.282 58.100 -0.007 0.000 1.148 194 Y CB -0.907 37.551 38.460 -0.004 0.000 0.972 194 Y HN 0.327 nan 8.280 nan 0.000 0.504 195 A N 0.403 123.093 122.820 -0.216 0.000 1.902 195 A HA -0.137 4.183 4.320 0.000 0.000 0.217 195 A C 2.316 179.757 177.584 -0.238 0.000 1.181 195 A CA 1.867 53.722 52.037 -0.303 0.000 0.623 195 A CB -1.138 17.824 19.000 -0.065 0.000 0.818 195 A HN 0.576 nan 8.150 nan 0.000 0.443 196 L N -0.479 120.662 121.223 -0.136 0.000 2.217 196 L HA -0.050 4.290 4.340 0.000 0.000 0.211 196 L C 0.747 177.548 176.870 -0.114 0.000 1.107 196 L CA 0.120 54.901 54.840 -0.100 0.000 0.783 196 L CB -0.504 41.522 42.059 -0.056 0.000 0.919 196 L HN 0.323 nan 8.230 nan 0.000 0.442 197 N N 0.000 118.617 118.700 -0.138 0.000 1.763 197 N HA 0.000 4.740 4.740 0.000 0.000 0.220 197 N CA 0.000 52.984 53.050 -0.109 0.000 0.885 197 N CB 0.000 38.446 38.487 -0.068 0.000 1.341 197 N HN 0.000 nan 8.380 nan 0.000 0.667