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 2gia_1_G DATA FIRST_RESID 55 DATA SEQUENCE KWRRPSLAQQ RARRAQLPPA FDVVHWNDED ISRGHLLRVL HRDTFVVLDY DATA SEQUENCE HRQARMLTEE GNKAERVVSV MLPAVYTARF LAVLEGRSEK VEVHSRYTNA DATA SEQUENCE TFTPNPAAPY TFTLKCTSTR PXXXXXXXXX XXXDETFEWT VEFDVAESLM DATA SEQUENCE LQRFLTQALH YNTGFAR 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 55 K HA 0.000 nan 4.320 nan 0.000 0.191 55 K C 0.000 176.600 176.600 -0.001 0.000 0.988 55 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 55 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 56 W N 1.686 122.988 121.300 0.003 0.000 2.073 56 W HA 0.092 4.753 4.660 0.001 0.000 0.358 56 W C 0.708 177.229 176.519 0.003 0.000 1.321 56 W CA -0.010 57.337 57.345 0.003 0.000 1.317 56 W CB 0.243 29.705 29.460 0.003 0.000 1.226 56 W HN -0.053 nan 8.180 nan 0.000 0.622 57 R N 1.298 121.991 120.500 0.322 0.000 2.320 57 R HA 0.386 4.728 4.340 0.004 0.000 0.319 57 R C -0.817 175.580 176.300 0.162 0.000 0.969 57 R CA -1.112 55.094 56.100 0.177 0.000 0.857 57 R CB 0.958 31.332 30.300 0.125 0.000 1.160 57 R HN 0.072 nan 8.270 nan 0.000 0.491 58 R N 2.994 123.559 120.500 0.107 0.000 2.215 58 R HA 0.246 4.588 4.340 0.004 0.000 0.336 58 R C -1.795 174.527 176.300 0.036 0.000 0.996 58 R CA -1.853 54.278 56.100 0.053 0.000 0.847 58 R CB 0.688 31.002 30.300 0.023 0.000 1.127 58 R HN 0.373 nan 8.270 nan 0.000 0.465 59 P HA -0.142 nan 4.420 nan 0.000 0.210 59 P C 1.015 178.322 177.300 0.011 0.000 1.192 59 P CA 1.093 64.206 63.100 0.021 0.000 0.913 59 P CB 0.188 31.899 31.700 0.020 0.000 0.774 60 S N -0.162 115.540 115.700 0.003 0.000 2.368 60 S HA -0.130 4.343 4.470 0.004 0.000 0.225 60 S C 2.041 176.639 174.600 -0.002 0.000 1.030 60 S CA 1.107 59.305 58.200 -0.002 0.000 0.999 60 S CB -1.503 61.691 63.200 -0.010 0.000 0.844 60 S HN -0.110 nan 8.310 nan 0.000 0.459 61 L N 1.827 123.047 121.223 -0.005 0.000 2.079 61 L HA -0.060 4.282 4.340 0.004 0.000 0.210 61 L C 3.129 180.002 176.870 0.005 0.000 1.081 61 L CA 1.991 56.828 54.840 -0.005 0.000 0.752 61 L CB -2.038 40.016 42.059 -0.010 0.000 0.896 61 L HN 0.557 nan 8.230 nan 0.000 0.433 62 A N -1.144 121.683 122.820 0.011 0.000 1.929 62 A HA -0.212 4.110 4.320 0.004 0.000 0.216 62 A C 2.237 179.828 177.584 0.012 0.000 1.176 62 A CA 1.221 53.267 52.037 0.015 0.000 0.628 62 A CB -0.340 18.672 19.000 0.020 0.000 0.816 62 A HN 0.342 nan 8.150 nan 0.000 0.444 63 Q N 0.341 120.147 119.800 0.009 0.000 2.046 63 Q HA -0.192 4.150 4.340 0.004 0.000 0.200 63 Q C 2.292 178.296 176.000 0.007 0.000 0.975 63 Q CA 2.222 58.030 55.803 0.008 0.000 0.836 63 Q CB -0.474 28.268 28.738 0.006 0.000 0.896 63 Q HN 0.883 nan 8.270 nan 0.000 0.428 64 Q N -1.144 118.658 119.800 0.005 0.000 2.291 64 Q HA -0.083 4.259 4.340 0.004 0.000 0.205 64 Q C 1.915 177.919 176.000 0.008 0.000 0.970 64 Q CA 0.589 56.394 55.803 0.005 0.000 0.876 64 Q CB -0.196 28.543 28.738 0.001 0.000 0.935 64 Q HN 0.103 nan 8.270 nan 0.000 0.455 65 R N 0.895 121.400 120.500 0.009 0.000 2.080 65 R HA -0.088 4.254 4.340 0.004 0.000 0.236 65 R C 2.300 178.608 176.300 0.013 0.000 1.137 65 R CA 1.670 57.777 56.100 0.012 0.000 0.943 65 R CB -0.639 29.669 30.300 0.013 0.000 0.846 65 R HN 0.451 nan 8.270 nan 0.000 0.431 66 A N 1.092 123.920 122.820 0.013 0.000 1.933 66 A HA -0.137 4.186 4.320 0.004 0.000 0.218 66 A C 2.211 179.803 177.584 0.014 0.000 1.175 66 A CA 0.958 53.004 52.037 0.014 0.000 0.628 66 A CB -0.338 18.670 19.000 0.013 0.000 0.814 66 A HN 0.145 nan 8.150 nan 0.000 0.444 67 R N -0.455 120.051 120.500 0.012 0.000 2.080 67 R HA -0.134 4.208 4.340 0.004 0.000 0.236 67 R C 2.374 178.683 176.300 0.014 0.000 1.137 67 R CA 1.682 57.789 56.100 0.011 0.000 0.943 67 R CB -0.734 29.570 30.300 0.008 0.000 0.846 67 R HN 0.615 nan 8.270 nan 0.000 0.431 68 R N 0.336 120.845 120.500 0.015 0.000 2.105 68 R HA -0.105 4.237 4.340 0.004 0.000 0.239 68 R C 1.999 178.312 176.300 0.021 0.000 1.135 68 R CA 1.623 57.734 56.100 0.019 0.000 0.967 68 R CB -0.161 30.150 30.300 0.018 0.000 0.861 68 R HN 0.226 nan 8.270 nan 0.000 0.442 69 A N 0.586 123.417 122.820 0.018 0.000 1.897 69 A HA -0.166 4.156 4.320 0.004 0.000 0.215 69 A C 2.041 179.638 177.584 0.021 0.000 1.181 69 A CA 1.149 53.198 52.037 0.019 0.000 0.620 69 A CB -0.299 18.712 19.000 0.019 0.000 0.821 69 A HN 0.453 nan 8.150 nan 0.000 0.443 70 Q N -0.644 119.168 119.800 0.020 0.000 2.083 70 Q HA 0.081 4.423 4.340 0.004 0.000 0.198 70 Q C 0.354 176.369 176.000 0.024 0.000 0.969 70 Q CA 0.263 56.078 55.803 0.021 0.000 0.838 70 Q CB -0.160 28.588 28.738 0.017 0.000 0.900 70 Q HN 0.416 nan 8.270 nan 0.000 0.436 71 L N 1.751 122.989 121.223 0.025 0.000 2.472 71 L HA 0.161 4.503 4.340 0.004 0.000 0.260 71 L C -1.956 174.940 176.870 0.044 0.000 1.209 71 L CA -1.379 53.478 54.840 0.029 0.000 0.817 71 L CB -0.581 41.493 42.059 0.024 0.000 1.106 71 L HN -0.024 nan 8.230 nan 0.000 0.479 72 P HA 0.136 nan 4.420 nan 0.000 0.268 72 P C -2.392 174.983 177.300 0.125 0.000 1.205 72 P CA -0.762 62.391 63.100 0.088 0.000 0.771 72 P CB -0.070 31.681 31.700 0.086 0.000 0.858 73 P HA 0.314 nan 4.420 nan 0.000 0.268 73 P C -0.830 176.706 177.300 0.393 0.000 1.205 73 P CA 0.638 63.862 63.100 0.206 0.000 0.771 73 P CB 0.468 32.235 31.700 0.113 0.000 0.858 74 A N 2.255 125.298 122.820 0.371 0.000 2.566 74 A HA 0.763 5.085 4.320 0.004 0.000 0.290 74 A C -1.670 176.012 177.584 0.163 0.000 1.071 74 A CA -0.584 51.569 52.037 0.193 0.000 0.658 74 A CB 0.783 19.796 19.000 0.021 0.000 1.285 74 A HN 0.472 nan 8.150 nan 0.000 0.427 75 F N -0.578 119.237 119.950 -0.226 0.000 2.626 75 F HA 0.837 5.366 4.527 0.004 0.000 0.311 75 F C -1.318 174.369 175.800 -0.189 0.000 1.088 75 F CA -0.929 56.975 58.000 -0.159 0.000 0.949 75 F CB 1.471 40.392 39.000 -0.131 0.000 1.322 75 F HN 0.379 nan 8.300 nan 0.000 0.461 76 D N 1.594 121.934 120.400 -0.100 0.000 2.248 76 D HA 0.478 5.120 4.640 0.004 0.000 0.246 76 D C -0.999 175.167 176.300 -0.224 0.000 1.027 76 D CA -0.395 53.440 54.000 -0.275 0.000 0.853 76 D CB 2.840 43.499 40.800 -0.234 0.000 1.243 76 D HN 0.430 nan 8.370 nan 0.000 0.462 77 V N 2.210 121.890 119.914 -0.390 0.000 2.313 77 V HA 0.189 4.312 4.120 0.004 0.000 0.278 77 V C -0.039 175.618 176.094 -0.728 0.000 1.017 77 V CA -0.689 61.333 62.300 -0.463 0.000 0.823 77 V CB 1.466 32.969 31.823 -0.533 0.000 1.010 77 V HN 0.281 nan 8.190 nan 0.000 0.443 78 V N 5.236 124.723 119.914 -0.712 0.000 2.370 78 V HA 0.455 4.577 4.120 0.004 0.000 0.279 78 V C -0.115 175.534 176.094 -0.742 0.000 1.029 78 V CA -0.535 61.238 62.300 -0.878 0.000 0.870 78 V CB 1.052 32.423 31.823 -0.753 0.000 0.984 78 V HN 0.837 nan 8.190 nan 0.000 0.451 79 H N 3.006 121.625 119.070 -0.752 0.000 2.535 79 H HA 0.249 4.808 4.556 0.004 0.000 0.232 79 H C -0.369 174.746 175.328 -0.356 0.000 1.405 79 H CA -1.159 54.560 56.048 -0.549 0.000 1.224 79 H CB 0.060 29.370 29.762 -0.754 0.000 1.763 79 H HN 0.681 nan 8.280 nan 0.000 0.529 80 W N 1.160 122.409 121.300 -0.086 0.000 2.137 80 W HA 0.126 4.789 4.660 0.004 0.000 0.344 80 W C 0.608 177.099 176.519 -0.046 0.000 1.286 80 W CA -0.310 56.991 57.345 -0.074 0.000 1.240 80 W CB 0.534 29.957 29.460 -0.061 0.000 1.141 80 W HN 0.334 nan 8.180 nan 0.000 0.579 81 N N 0.918 119.772 118.700 0.257 0.000 2.793 81 N HA 0.052 4.795 4.740 0.004 0.000 0.251 81 N C -0.217 175.336 175.510 0.072 0.000 1.308 81 N CA -0.151 52.977 53.050 0.130 0.000 0.781 81 N CB 0.477 39.031 38.487 0.110 0.000 1.439 81 N HN 0.227 nan 8.380 nan 0.000 0.562 82 D N 0.953 121.371 120.400 0.029 0.000 2.117 82 D HA -0.153 4.490 4.640 0.004 0.000 0.198 82 D C 1.254 177.556 176.300 0.004 0.000 0.982 82 D CA 0.887 54.878 54.000 -0.015 0.000 0.828 82 D CB 0.258 41.034 40.800 -0.040 0.000 0.967 82 D HN 0.658 nan 8.370 nan 0.000 0.464 83 E N 0.733 120.943 120.200 0.017 0.000 2.136 83 E HA -0.194 4.158 4.350 0.004 0.000 0.202 83 E C 0.026 176.640 176.600 0.024 0.000 1.019 83 E CA 1.308 57.719 56.400 0.018 0.000 0.819 83 E CB 0.109 29.824 29.700 0.025 0.000 0.739 83 E HN 0.022 nan 8.360 nan 0.000 0.458 84 D N -1.742 118.680 120.400 0.037 0.000 2.381 84 D HA 0.106 4.748 4.640 0.004 0.000 0.245 84 D C 0.702 177.040 176.300 0.063 0.000 1.297 84 D CA -0.229 53.799 54.000 0.046 0.000 0.931 84 D CB -0.137 40.695 40.800 0.054 0.000 1.334 84 D HN 0.103 nan 8.370 nan 0.000 0.535 85 I N 0.898 121.495 120.570 0.045 0.000 2.381 85 I HA -0.307 3.865 4.170 0.004 0.000 0.255 85 I C 2.285 178.457 176.117 0.092 0.000 1.140 85 I CA 1.426 62.757 61.300 0.051 0.000 1.404 85 I CB -0.290 37.719 38.000 0.014 0.000 1.075 85 I HN 0.296 nan 8.210 nan 0.000 0.433 86 S N 0.894 116.649 115.700 0.092 0.000 2.474 86 S HA -0.066 4.406 4.470 0.004 0.000 0.235 86 S C 1.869 176.572 174.600 0.171 0.000 0.997 86 S CA 0.505 58.776 58.200 0.119 0.000 0.949 86 S CB -0.236 63.023 63.200 0.098 0.000 0.766 86 S HN 0.500 nan 8.310 nan 0.000 0.517 87 R N 0.774 121.375 120.500 0.169 0.000 2.397 87 R HA 0.276 4.618 4.340 0.004 0.000 0.241 87 R C 0.856 177.320 176.300 0.273 0.000 0.914 87 R CA 0.240 56.470 56.100 0.217 0.000 1.071 87 R CB 0.470 30.864 30.300 0.157 0.000 1.116 87 R HN 0.426 nan 8.270 nan 0.000 0.524 88 G N 1.452 110.395 108.800 0.238 0.000 2.356 88 G HA2 0.310 4.272 3.960 0.004 0.000 0.298 88 G HA3 0.310 4.272 3.960 0.004 0.000 0.298 88 G C -0.551 174.514 174.900 0.276 0.000 1.145 88 G CA -0.234 45.004 45.100 0.230 0.000 0.850 88 G HN 0.268 nan 8.290 nan 0.000 0.487 89 H N 0.073 119.236 119.070 0.154 0.000 2.990 89 H HA 0.676 5.234 4.556 0.004 0.000 0.343 89 H C -2.144 172.969 175.328 -0.357 0.000 1.270 89 H CA -1.116 54.892 56.048 -0.067 0.000 1.118 89 H CB 2.007 31.715 29.762 -0.089 0.000 1.861 89 H HN 0.581 nan 8.280 nan 0.000 0.544 90 L N 1.455 122.454 121.223 -0.374 0.000 2.436 90 L HA 0.497 4.839 4.340 0.004 0.000 0.268 90 L C -1.940 174.723 176.870 -0.345 0.000 0.974 90 L CA -0.788 53.721 54.840 -0.552 0.000 0.826 90 L CB 1.888 43.541 42.059 -0.677 0.000 1.291 90 L HN 0.595 nan 8.230 nan 0.000 0.406 91 L N 4.966 126.007 121.223 -0.303 0.000 2.325 91 L HA 0.647 4.989 4.340 0.004 0.000 0.281 91 L C -0.806 175.905 176.870 -0.264 0.000 1.004 91 L CA -0.145 54.606 54.840 -0.149 0.000 0.823 91 L CB 1.236 43.287 42.059 -0.012 0.000 1.236 91 L HN 0.660 nan 8.230 nan 0.000 0.415 92 R N 4.090 124.478 120.500 -0.187 0.000 2.393 92 R HA 0.690 5.032 4.340 0.004 0.000 0.310 92 R C -1.307 174.791 176.300 -0.336 0.000 0.968 92 R CA -0.899 55.026 56.100 -0.291 0.000 0.867 92 R CB 2.037 32.239 30.300 -0.163 0.000 1.124 92 R HN 0.426 nan 8.270 nan 0.000 0.450 93 V N 5.723 125.254 119.914 -0.638 0.000 2.384 93 V HA 0.430 4.552 4.120 0.004 0.000 0.287 93 V C -0.190 175.560 176.094 -0.574 0.000 1.020 93 V CA -0.669 61.221 62.300 -0.683 0.000 0.850 93 V CB 1.127 32.230 31.823 -1.200 0.000 0.987 93 V HN 0.577 nan 8.190 nan 0.000 0.436 94 L N 1.553 122.676 121.223 -0.167 0.000 2.303 94 L HA 0.736 5.078 4.340 0.004 0.000 0.256 94 L C -0.503 176.631 176.870 0.439 0.000 1.034 94 L CA -0.810 54.115 54.840 0.142 0.000 0.832 94 L CB 2.133 44.237 42.059 0.074 0.000 1.403 94 L HN 0.582 nan 8.230 nan 0.000 0.419 95 H N 1.269 120.567 119.070 0.380 0.000 2.646 95 H HA 0.572 5.131 4.556 0.004 0.000 0.328 95 H C -1.616 173.805 175.328 0.156 0.000 0.998 95 H CA -0.665 55.536 56.048 0.254 0.000 1.225 95 H CB 1.679 31.512 29.762 0.119 0.000 1.457 95 H HN 0.723 nan 8.280 nan 0.000 0.505 96 R N 4.605 124.975 120.500 -0.217 0.000 2.522 96 R HA 0.128 4.470 4.340 0.004 0.000 0.283 96 R C -1.037 175.233 176.300 -0.050 0.000 1.074 96 R CA -0.390 55.653 56.100 -0.094 0.000 0.925 96 R CB 0.799 31.101 30.300 0.003 0.000 1.205 96 R HN 0.795 nan 8.270 nan 0.000 0.436 97 D N 3.709 124.089 120.400 -0.032 0.000 2.689 97 D HA -0.219 4.423 4.640 0.004 0.000 0.237 97 D C 0.302 176.615 176.300 0.023 0.000 1.148 97 D CA 2.090 56.130 54.000 0.066 0.000 0.656 97 D CB -0.923 39.994 40.800 0.195 0.000 1.050 97 D HN 1.061 nan 8.370 nan 0.000 0.426 98 T N -4.844 109.598 114.554 -0.187 0.000 6.974 98 T HA -0.329 4.023 4.350 0.004 0.000 0.287 98 T C 0.211 174.708 174.700 -0.338 0.000 2.146 98 T CA 1.458 63.418 62.100 -0.233 0.000 3.451 98 T CB -2.252 66.469 68.868 -0.245 0.000 1.630 98 T HN 0.301 nan 8.240 nan 0.000 1.173 99 F N 0.380 120.216 119.950 -0.190 0.000 2.458 99 F HA 0.718 5.247 4.527 0.004 0.000 0.330 99 F C 0.527 176.305 175.800 -0.037 0.000 1.082 99 F CA -1.234 56.732 58.000 -0.057 0.000 0.995 99 F CB 1.915 40.897 39.000 -0.030 0.000 1.170 99 F HN -0.002 nan 8.300 nan 0.000 0.478 100 V N 3.774 123.859 119.914 0.284 0.000 2.383 100 V HA 0.369 4.491 4.120 0.004 0.000 0.275 100 V C -0.416 175.779 176.094 0.168 0.000 1.036 100 V CA -0.622 61.839 62.300 0.268 0.000 0.889 100 V CB 1.336 33.273 31.823 0.190 0.000 0.985 100 V HN 0.481 nan 8.190 nan 0.000 0.459 101 V N 6.845 126.834 119.914 0.124 0.000 2.435 101 V HA 0.479 4.601 4.120 0.004 0.000 0.290 101 V C -0.173 175.922 176.094 0.001 0.000 1.030 101 V CA -0.632 61.696 62.300 0.046 0.000 0.881 101 V CB 1.676 33.508 31.823 0.017 0.000 0.983 101 V HN 0.614 nan 8.190 nan 0.000 0.445 102 L N 3.982 125.215 121.223 0.018 0.000 2.276 102 L HA 0.554 4.896 4.340 0.004 0.000 0.286 102 L C -0.835 176.045 176.870 0.017 0.000 1.024 102 L CA -0.459 54.405 54.840 0.040 0.000 0.826 102 L CB 1.254 43.417 42.059 0.172 0.000 1.211 102 L HN 0.516 nan 8.230 nan 0.000 0.422 103 D N 2.639 123.019 120.400 -0.034 0.000 2.412 103 D HA 0.175 4.817 4.640 0.004 0.000 0.224 103 D C -0.746 175.480 176.300 -0.124 0.000 1.093 103 D CA -0.072 53.868 54.000 -0.101 0.000 0.850 103 D CB 1.100 41.873 40.800 -0.045 0.000 1.046 103 D HN 0.259 nan 8.370 nan 0.000 0.507 104 Y N 3.514 123.555 120.300 -0.431 0.000 2.313 104 Y HA 0.233 4.785 4.550 0.004 0.000 0.332 104 Y C -0.141 175.500 175.900 -0.431 0.000 1.071 104 Y CA -0.126 57.686 58.100 -0.479 0.000 1.169 104 Y CB 0.529 38.313 38.460 -1.126 0.000 1.192 104 Y HN 0.354 nan 8.280 nan 0.000 0.487 105 H N 5.941 124.535 119.070 -0.794 0.000 2.690 105 H HA 0.440 4.998 4.556 0.004 0.000 0.368 105 H C -0.732 174.292 175.328 -0.507 0.000 1.150 105 H CA -1.237 54.530 56.048 -0.469 0.000 1.174 105 H CB 1.960 31.572 29.762 -0.249 0.000 1.684 105 H HN 0.657 nan 8.280 nan 0.000 0.538 106 R N 1.375 121.848 120.500 -0.046 0.000 2.540 106 R HA 0.276 4.618 4.340 0.004 0.000 0.287 106 R C -0.357 176.034 176.300 0.153 0.000 0.980 106 R CA -0.894 55.255 56.100 0.082 0.000 0.966 106 R CB 1.649 32.013 30.300 0.106 0.000 1.106 106 R HN 0.565 nan 8.270 nan 0.000 0.480 107 Q N 1.224 121.159 119.800 0.224 0.000 2.311 107 Q HA 0.132 4.475 4.340 0.004 0.000 0.272 107 Q C 0.133 176.161 176.000 0.046 0.000 1.012 107 Q CA 0.351 56.273 55.803 0.199 0.000 0.891 107 Q CB 1.413 30.269 28.738 0.197 0.000 1.201 107 Q HN 0.815 nan 8.270 nan 0.000 0.391 108 A N 5.436 128.234 122.820 -0.035 0.000 1.864 108 A HA 0.067 4.389 4.320 0.004 0.000 0.213 108 A C 0.395 177.933 177.584 -0.077 0.000 1.266 108 A CA 0.818 52.826 52.037 -0.048 0.000 0.612 108 A CB 0.094 19.060 19.000 -0.057 0.000 0.940 108 A HN 0.828 nan 8.150 nan 0.000 0.463 109 R N -0.912 119.508 120.500 -0.134 0.000 2.888 109 R HA 0.667 5.009 4.340 0.004 0.000 0.266 109 R C -0.890 175.293 176.300 -0.195 0.000 1.020 109 R CA -0.820 55.202 56.100 -0.130 0.000 0.963 109 R CB 0.628 30.860 30.300 -0.113 0.000 1.197 109 R HN 0.321 nan 8.270 nan 0.000 0.481 110 M N 1.423 120.930 119.600 -0.155 0.000 2.250 110 M HA 0.061 4.543 4.480 0.004 0.000 0.325 110 M C 1.465 177.623 176.300 -0.236 0.000 1.084 110 M CA 0.133 55.326 55.300 -0.179 0.000 1.161 110 M CB 0.428 32.962 32.600 -0.110 0.000 1.481 110 M HN 0.481 nan 8.290 nan 0.000 0.449 111 L N 0.771 121.823 121.223 -0.285 0.000 2.353 111 L HA -0.108 4.234 4.340 0.004 0.000 0.220 111 L C 1.549 178.314 176.870 -0.176 0.000 1.133 111 L CA 0.916 55.579 54.840 -0.294 0.000 0.798 111 L CB -1.152 40.732 42.059 -0.293 0.000 0.922 111 L HN 0.802 nan 8.230 nan 0.000 0.445 112 T N -1.366 113.109 114.554 -0.132 0.000 3.783 112 T HA 0.380 4.732 4.350 0.004 0.000 0.262 112 T C -0.032 174.617 174.700 -0.084 0.000 1.381 112 T CA -0.572 61.474 62.100 -0.091 0.000 1.155 112 T CB -0.447 68.380 68.868 -0.068 0.000 1.256 112 T HN 0.576 nan 8.240 nan 0.000 0.807 113 E N -0.716 119.427 120.200 -0.095 0.000 2.382 113 E HA 0.334 4.686 4.350 0.004 0.000 0.280 113 E C -1.361 175.188 176.600 -0.085 0.000 1.161 113 E CA -1.343 55.009 56.400 -0.080 0.000 0.905 113 E CB 0.307 29.961 29.700 -0.077 0.000 1.268 113 E HN 0.224 nan 8.360 nan 0.000 0.426 114 E N 0.888 121.048 120.200 -0.067 0.000 2.416 114 E HA 0.520 4.872 4.350 0.004 0.000 0.254 114 E C 0.772 177.330 176.600 -0.070 0.000 1.241 114 E CA 0.407 56.770 56.400 -0.062 0.000 0.969 114 E CB 0.117 29.789 29.700 -0.047 0.000 0.999 114 E HN 1.170 nan 8.360 nan 0.000 0.481 115 G N 0.030 108.793 108.800 -0.062 0.000 2.730 115 G HA2 -0.222 3.740 3.960 0.004 0.000 0.686 115 G HA3 -0.222 3.740 3.960 0.004 0.000 0.686 115 G C -0.849 174.006 174.900 -0.075 0.000 1.343 115 G CA -0.443 44.620 45.100 -0.061 0.000 0.826 115 G HN 0.731 nan 8.290 nan 0.000 0.582 116 N N 0.450 119.114 118.700 -0.062 0.000 2.440 116 N HA 0.207 4.949 4.740 0.004 0.000 0.265 116 N C 1.053 176.505 175.510 -0.097 0.000 1.239 116 N CA -0.175 52.838 53.050 -0.062 0.000 0.909 116 N CB 0.632 39.100 38.487 -0.032 0.000 1.066 116 N HN 0.462 nan 8.380 nan 0.000 0.474 117 K N 1.405 121.714 120.400 -0.151 0.000 2.439 117 K HA 0.065 4.387 4.320 0.004 0.000 0.197 117 K C 0.088 176.569 176.600 -0.198 0.000 1.041 117 K CA 0.304 56.413 56.287 -0.297 0.000 0.970 117 K CB 0.331 32.477 32.500 -0.589 0.000 0.773 117 K HN 0.556 nan 8.250 nan 0.000 0.479 118 A N -0.174 122.641 122.820 -0.009 0.000 2.498 118 A HA 0.648 4.970 4.320 0.004 0.000 0.298 118 A C -1.300 176.351 177.584 0.110 0.000 1.075 118 A CA -0.653 51.454 52.037 0.116 0.000 0.714 118 A CB 1.513 20.648 19.000 0.224 0.000 1.299 118 A HN -0.070 nan 8.150 nan 0.000 0.407 119 E N 0.862 121.144 120.200 0.136 0.000 2.241 119 E HA 0.263 4.616 4.350 0.004 0.000 0.263 119 E C -0.912 175.706 176.600 0.031 0.000 0.882 119 E CA -0.635 55.815 56.400 0.082 0.000 0.769 119 E CB 1.705 31.407 29.700 0.003 0.000 1.185 119 E HN 0.676 nan 8.360 nan 0.000 0.415 120 R N 3.270 123.723 120.500 -0.079 0.000 2.421 120 R HA 0.130 4.472 4.340 0.004 0.000 0.305 120 R C 0.395 176.514 176.300 -0.302 0.000 1.039 120 R CA 0.083 55.889 56.100 -0.490 0.000 1.003 120 R CB 0.396 30.387 30.300 -0.516 0.000 0.959 120 R HN 0.286 nan 8.270 nan 0.000 0.427 121 V N 4.775 124.511 119.914 -0.297 0.000 2.795 121 V HA 0.082 4.205 4.120 0.004 0.000 0.243 121 V C 0.313 176.273 176.094 -0.224 0.000 1.069 121 V CA 0.690 62.836 62.300 -0.257 0.000 1.089 121 V CB 0.883 32.532 31.823 -0.291 0.000 0.756 121 V HN 0.578 nan 8.190 nan 0.000 0.471 122 V N -1.002 118.789 119.914 -0.205 0.000 3.077 122 V HA 0.688 4.810 4.120 0.004 0.000 0.299 122 V C -1.594 174.400 176.094 -0.166 0.000 1.276 122 V CA -0.093 62.119 62.300 -0.147 0.000 0.993 122 V CB 2.474 34.271 31.823 -0.043 0.000 1.076 122 V HN 0.170 nan 8.190 nan 0.000 0.434 123 S N 4.175 119.818 115.700 -0.097 0.000 2.647 123 S HA 0.788 5.260 4.470 0.004 0.000 0.300 123 S C -1.322 173.279 174.600 0.002 0.000 1.129 123 S CA -0.443 57.714 58.200 -0.072 0.000 1.029 123 S CB 1.475 64.609 63.200 -0.110 0.000 1.007 123 S HN 0.889 nan 8.310 nan 0.000 0.484 124 V N 6.644 126.598 119.914 0.068 0.000 2.398 124 V HA 0.511 4.633 4.120 0.004 0.000 0.286 124 V C -0.107 176.017 176.094 0.051 0.000 1.026 124 V CA -0.481 61.882 62.300 0.104 0.000 0.868 124 V CB 1.524 33.468 31.823 0.202 0.000 0.982 124 V HN 0.892 nan 8.190 nan 0.000 0.443 125 M N 6.221 125.840 119.600 0.031 0.000 2.167 125 M HA 0.534 5.016 4.480 0.004 0.000 0.333 125 M C -1.117 175.286 176.300 0.171 0.000 1.030 125 M CA -0.348 54.967 55.300 0.025 0.000 0.963 125 M CB 1.541 34.021 32.600 -0.200 0.000 1.589 125 M HN 0.402 nan 8.290 nan 0.000 0.431 126 L N 5.301 126.665 121.223 0.234 0.000 2.272 126 L HA 0.497 4.839 4.340 0.004 0.000 0.289 126 L C -2.275 174.875 176.870 0.466 0.000 1.032 126 L CA -2.000 53.015 54.840 0.292 0.000 0.810 126 L CB 0.837 42.944 42.059 0.080 0.000 1.205 126 L HN 0.282 nan 8.230 nan 0.000 0.422 127 P HA 0.047 nan 4.420 nan 0.000 0.270 127 P C 0.430 177.786 177.300 0.093 0.000 1.223 127 P CA -0.199 63.012 63.100 0.185 0.000 0.785 127 P CB 0.872 32.683 31.700 0.185 0.000 0.923 128 A N 1.942 124.704 122.820 -0.097 0.000 1.986 128 A HA -0.192 4.130 4.320 0.004 0.000 0.220 128 A C 2.129 179.715 177.584 0.004 0.000 1.171 128 A CA 2.067 54.084 52.037 -0.033 0.000 0.640 128 A CB -1.700 17.248 19.000 -0.088 0.000 0.811 128 A HN 0.470 nan 8.150 nan 0.000 0.451 129 V N -1.515 118.367 119.914 -0.053 0.000 2.594 129 V HA -0.226 3.896 4.120 0.004 0.000 0.253 129 V C 2.052 178.091 176.094 -0.091 0.000 1.069 129 V CA 1.888 64.124 62.300 -0.106 0.000 1.082 129 V CB -0.785 30.916 31.823 -0.203 0.000 0.680 129 V HN 0.667 nan 8.190 nan 0.000 0.469 130 Y N 0.857 121.220 120.300 0.105 0.000 2.561 130 Y HA -0.044 4.508 4.550 0.003 0.000 0.291 130 Y C 2.538 178.568 175.900 0.217 0.000 1.141 130 Y CA 1.311 59.526 58.100 0.192 0.000 1.303 130 Y CB -0.863 37.750 38.460 0.256 0.000 1.015 130 Y HN 0.286 nan 8.280 nan 0.000 0.547 131 T N -0.203 114.494 114.554 0.238 0.000 2.652 131 T HA -0.276 4.076 4.350 0.004 0.000 0.267 131 T C 2.295 177.098 174.700 0.173 0.000 1.039 131 T CA 1.610 63.812 62.100 0.169 0.000 1.153 131 T CB -0.612 68.315 68.868 0.098 0.000 0.863 131 T HN 0.431 nan 8.240 nan 0.000 0.428 132 A N 1.484 124.380 122.820 0.127 0.000 2.019 132 A HA -0.095 4.227 4.320 0.004 0.000 0.219 132 A C 2.373 180.028 177.584 0.117 0.000 1.164 132 A CA 1.278 53.375 52.037 0.099 0.000 0.644 132 A CB -0.457 18.580 19.000 0.062 0.000 0.805 132 A HN 0.427 nan 8.150 nan 0.000 0.449 133 R N -1.971 118.627 120.500 0.164 0.000 2.090 133 R HA 0.002 4.344 4.340 0.004 0.000 0.228 133 R C 1.766 178.120 176.300 0.090 0.000 1.110 133 R CA 1.369 57.548 56.100 0.132 0.000 0.973 133 R CB -0.377 30.027 30.300 0.173 0.000 0.869 133 R HN 0.566 nan 8.270 nan 0.000 0.440 134 F N 0.908 120.870 119.950 0.021 0.000 2.146 134 F HA -0.118 4.411 4.527 0.004 0.000 0.298 134 F C 2.178 177.921 175.800 -0.096 0.000 1.096 134 F CA 1.083 59.016 58.000 -0.112 0.000 1.275 134 F CB -0.176 38.664 39.000 -0.266 0.000 1.008 134 F HN -0.082 nan 8.300 nan 0.000 0.480 135 L N -0.542 120.760 121.223 0.131 0.000 2.079 135 L HA -0.251 4.091 4.340 0.004 0.000 0.210 135 L C 2.694 179.594 176.870 0.050 0.000 1.081 135 L CA 1.127 56.003 54.840 0.060 0.000 0.752 135 L CB -0.932 41.162 42.059 0.059 0.000 0.896 135 L HN 0.143 nan 8.230 nan 0.000 0.433 136 A N -0.595 122.262 122.820 0.061 0.000 1.978 136 A HA -0.145 4.177 4.320 0.004 0.000 0.220 136 A C 2.303 179.929 177.584 0.070 0.000 1.170 136 A CA 1.777 53.849 52.037 0.058 0.000 0.636 136 A CB -0.667 18.363 19.000 0.051 0.000 0.810 136 A HN 0.227 nan 8.150 nan 0.000 0.448 137 V N -0.164 119.793 119.914 0.072 0.000 2.323 137 V HA -0.194 3.928 4.120 0.004 0.000 0.244 137 V C 2.503 178.669 176.094 0.119 0.000 1.041 137 V CA 1.739 64.118 62.300 0.132 0.000 1.025 137 V CB -0.718 31.222 31.823 0.194 0.000 0.656 137 V HN 0.568 nan 8.190 nan 0.000 0.451 138 L N -0.149 121.028 121.223 -0.078 0.000 2.127 138 L HA -0.185 4.157 4.340 0.004 0.000 0.211 138 L C 2.208 179.120 176.870 0.070 0.000 1.089 138 L CA 1.608 56.279 54.840 -0.281 0.000 0.757 138 L CB -0.490 41.426 42.059 -0.239 0.000 0.899 138 L HN 0.401 nan 8.230 nan 0.000 0.434 139 E N -0.585 119.670 120.200 0.091 0.000 2.479 139 E HA 0.093 4.445 4.350 0.004 0.000 0.193 139 E C 1.308 177.997 176.600 0.149 0.000 1.049 139 E CA 0.450 56.923 56.400 0.122 0.000 0.870 139 E CB 0.368 30.113 29.700 0.075 0.000 0.944 139 E HN 0.493 nan 8.360 nan 0.000 0.492 140 G N 2.123 111.029 108.800 0.177 0.000 2.159 140 G HA2 -0.373 3.589 3.960 0.004 0.000 0.256 140 G HA3 -0.373 3.589 3.960 0.004 0.000 0.256 140 G C 0.951 175.907 174.900 0.094 0.000 0.977 140 G CA 0.572 45.761 45.100 0.149 0.000 0.652 140 G HN 0.327 nan 8.290 nan 0.000 0.531 141 R N 0.208 120.758 120.500 0.083 0.000 2.173 141 R HA 0.327 4.669 4.340 0.004 0.000 0.208 141 R C 1.220 177.550 176.300 0.050 0.000 1.035 141 R CA 1.308 57.442 56.100 0.058 0.000 1.004 141 R CB 0.027 30.357 30.300 0.051 0.000 0.917 141 R HN 0.550 nan 8.270 nan 0.000 0.462 142 S N -0.521 115.215 115.700 0.060 0.000 2.536 142 S HA 0.225 4.697 4.470 0.004 0.000 0.298 142 S C 0.074 174.706 174.600 0.054 0.000 1.083 142 S CA -0.805 57.423 58.200 0.047 0.000 0.995 142 S CB 1.935 65.158 63.200 0.039 0.000 1.058 142 S HN 0.127 nan 8.310 nan 0.000 0.488 143 E N 1.727 121.945 120.200 0.030 0.000 2.474 143 E HA 0.245 4.598 4.350 0.004 0.000 0.194 143 E C 0.012 176.616 176.600 0.005 0.000 1.041 143 E CA 0.409 56.820 56.400 0.018 0.000 0.874 143 E CB 0.265 29.963 29.700 -0.004 0.000 0.914 143 E HN 0.651 nan 8.360 nan 0.000 0.498 144 K N -0.686 119.716 120.400 0.004 0.000 2.610 144 K HA 0.328 4.650 4.320 0.004 0.000 0.278 144 K C -2.028 174.549 176.600 -0.040 0.000 0.964 144 K CA -0.560 55.713 56.287 -0.022 0.000 0.859 144 K CB 2.019 34.501 32.500 -0.030 0.000 1.434 144 K HN -0.114 nan 8.250 nan 0.000 0.410 145 V N 2.406 122.260 119.914 -0.100 0.000 2.638 145 V HA 0.525 4.647 4.120 0.004 0.000 0.306 145 V C -1.578 174.417 176.094 -0.165 0.000 1.052 145 V CA -0.265 61.944 62.300 -0.152 0.000 0.885 145 V CB 1.860 33.453 31.823 -0.383 0.000 0.999 145 V HN 0.875 nan 8.190 nan 0.000 0.424 146 E N 4.512 124.666 120.200 -0.078 0.000 2.183 146 E HA 0.639 4.991 4.350 0.004 0.000 0.271 146 E C -1.405 175.083 176.600 -0.187 0.000 0.919 146 E CA -0.721 55.580 56.400 -0.165 0.000 0.781 146 E CB 2.518 32.166 29.700 -0.087 0.000 1.140 146 E HN 0.569 nan 8.360 nan 0.000 0.402 147 V N 3.944 123.627 119.914 -0.385 0.000 2.448 147 V HA 0.289 4.411 4.120 0.004 0.000 0.295 147 V C -0.556 175.293 176.094 -0.408 0.000 1.025 147 V CA -0.792 61.299 62.300 -0.348 0.000 0.859 147 V CB 1.225 32.801 31.823 -0.412 0.000 0.988 147 V HN 0.641 nan 8.190 nan 0.000 0.431 148 H N 2.340 121.472 119.070 0.104 0.000 2.609 148 H HA 0.748 5.306 4.556 0.004 0.000 0.344 148 H C -0.584 174.802 175.328 0.097 0.000 1.040 148 H CA -0.279 55.817 56.048 0.079 0.000 1.216 148 H CB 2.353 32.157 29.762 0.070 0.000 1.529 148 H HN 0.657 nan 8.280 nan 0.000 0.519 149 S N 1.079 116.886 115.700 0.179 0.000 2.705 149 S HA 0.284 4.756 4.470 0.004 0.000 0.280 149 S C 0.945 175.566 174.600 0.035 0.000 1.174 149 S CA -0.800 57.472 58.200 0.120 0.000 0.823 149 S CB 2.379 65.669 63.200 0.149 0.000 1.162 149 S HN 0.479 nan 8.310 nan 0.000 0.487 150 R N -0.134 120.308 120.500 -0.097 0.000 2.313 150 R HA 0.197 4.539 4.340 0.004 0.000 0.199 150 R C -0.071 175.971 176.300 -0.430 0.000 0.958 150 R CA 0.759 56.690 56.100 -0.282 0.000 1.047 150 R CB -0.377 29.672 30.300 -0.418 0.000 0.955 150 R HN 0.600 nan 8.270 nan 0.000 0.481 151 Y N -1.582 118.761 120.300 0.072 0.000 2.441 151 Y HA 0.137 4.689 4.550 0.004 0.000 0.266 151 Y C 0.625 176.576 175.900 0.086 0.000 1.093 151 Y CA -0.223 57.921 58.100 0.073 0.000 1.246 151 Y CB 0.811 39.310 38.460 0.065 0.000 1.262 151 Y HN -0.162 nan 8.280 nan 0.000 0.518 152 T N -1.428 113.244 114.554 0.196 0.000 2.916 152 T HA 0.523 4.875 4.350 0.004 0.000 0.298 152 T C -1.227 173.513 174.700 0.067 0.000 1.031 152 T CA -0.861 61.319 62.100 0.133 0.000 0.993 152 T CB 2.229 71.176 68.868 0.131 0.000 1.045 152 T HN 0.027 nan 8.240 nan 0.000 0.454 153 N N 1.349 120.056 118.700 0.012 0.000 2.609 153 N HA 0.624 5.366 4.740 0.004 0.000 0.268 153 N C -1.119 174.305 175.510 -0.143 0.000 1.106 153 N CA -0.351 52.686 53.050 -0.022 0.000 0.823 153 N CB 1.346 39.876 38.487 0.071 0.000 1.263 153 N HN 1.099 nan 8.380 nan 0.000 0.533 154 A N 1.557 124.241 122.820 -0.227 0.000 2.469 154 A HA 0.856 5.178 4.320 0.004 0.000 0.299 154 A C -0.410 177.041 177.584 -0.221 0.000 1.098 154 A CA -0.537 51.358 52.037 -0.236 0.000 0.737 154 A CB 1.182 20.045 19.000 -0.228 0.000 1.312 154 A HN 0.615 nan 8.150 nan 0.000 0.414 155 T N -1.955 112.501 114.554 -0.164 0.000 2.906 155 T HA 0.724 5.076 4.350 0.004 0.000 0.295 155 T C -1.175 173.505 174.700 -0.033 0.000 1.061 155 T CA -0.454 61.573 62.100 -0.120 0.000 1.000 155 T CB 1.369 70.173 68.868 -0.106 0.000 1.103 155 T HN 1.119 nan 8.240 nan 0.000 0.486 156 F N 2.476 122.287 119.950 -0.232 0.000 2.536 156 F HA 0.652 5.182 4.527 0.004 0.000 0.322 156 F C -0.330 175.400 175.800 -0.118 0.000 1.144 156 F CA -0.062 57.827 58.000 -0.185 0.000 0.924 156 F CB 1.832 40.581 39.000 -0.417 0.000 1.181 156 F HN 1.125 nan 8.300 nan 0.000 0.438 157 T N 3.320 117.599 114.554 -0.458 0.000 2.864 157 T HA 0.680 5.033 4.350 0.004 0.000 0.299 157 T C -3.265 171.293 174.700 -0.236 0.000 1.166 157 T CA -2.448 59.508 62.100 -0.239 0.000 1.007 157 T CB 2.177 70.952 68.868 -0.155 0.000 1.219 157 T HN 0.208 nan 8.240 nan 0.000 0.506 158 P HA 0.308 nan 4.420 nan 0.000 0.274 158 P C -0.814 176.266 177.300 -0.367 0.000 1.231 158 P CA -0.442 62.381 63.100 -0.462 0.000 0.790 158 P CB 0.355 31.832 31.700 -0.371 0.000 0.951 159 N N 2.858 121.304 118.700 -0.423 0.000 2.437 159 N HA 0.204 4.946 4.740 0.004 0.000 0.259 159 N C -1.835 173.541 175.510 -0.224 0.000 0.983 159 N CA -2.428 50.477 53.050 -0.242 0.000 0.937 159 N CB 0.540 38.927 38.487 -0.166 0.000 1.122 159 N HN 0.088 nan 8.380 nan 0.000 0.499 160 P HA -0.104 nan 4.420 nan 0.000 0.217 160 P C 0.856 178.085 177.300 -0.118 0.000 1.148 160 P CA 1.207 64.225 63.100 -0.137 0.000 0.828 160 P CB 0.183 31.822 31.700 -0.101 0.000 0.783 161 A N -1.105 121.655 122.820 -0.099 0.000 2.032 161 A HA 0.148 4.470 4.320 0.004 0.000 0.221 161 A C 1.170 178.710 177.584 -0.073 0.000 1.165 161 A CA 1.611 53.604 52.037 -0.073 0.000 0.645 161 A CB -0.858 18.109 19.000 -0.054 0.000 0.807 161 A HN 0.321 nan 8.150 nan 0.000 0.453 162 A N -1.794 120.965 122.820 -0.102 0.000 2.555 162 A HA 0.607 4.929 4.320 0.004 0.000 0.297 162 A C -3.268 174.226 177.584 -0.150 0.000 1.060 162 A CA -1.305 50.679 52.037 -0.088 0.000 0.710 162 A CB 0.613 19.591 19.000 -0.036 0.000 1.282 162 A HN -0.007 nan 8.150 nan 0.000 0.399 163 P HA 0.359 nan 4.420 nan 0.000 0.269 163 P C -0.654 176.512 177.300 -0.223 0.000 1.209 163 P CA 0.869 63.761 63.100 -0.346 0.000 0.776 163 P CB -0.087 31.379 31.700 -0.390 0.000 0.876 164 Y N -1.688 118.542 120.300 -0.117 0.000 4.177 164 Y HA -0.228 4.324 4.550 0.005 0.000 0.227 164 Y C 0.733 176.624 175.900 -0.016 0.000 1.154 164 Y CA 1.130 59.234 58.100 0.006 0.000 1.887 164 Y CB -3.052 35.471 38.460 0.104 0.000 1.594 164 Y HN 0.400 nan 8.280 nan 0.000 0.668 165 T N -2.698 111.685 114.554 -0.286 0.000 2.908 165 T HA 0.866 5.218 4.350 0.004 0.000 0.290 165 T C -0.601 173.718 174.700 -0.635 0.000 1.034 165 T CA -0.713 61.310 62.100 -0.129 0.000 1.010 165 T CB 2.534 71.385 68.868 -0.029 0.000 1.068 165 T HN 0.055 nan 8.240 nan 0.000 0.481 166 F N -0.449 119.534 119.950 0.054 0.000 2.664 166 F HA 0.697 5.227 4.527 0.004 0.000 0.317 166 F C 0.090 175.837 175.800 -0.088 0.000 1.108 166 F CA -0.913 56.977 58.000 -0.184 0.000 0.957 166 F CB 2.732 41.464 39.000 -0.446 0.000 1.365 166 F HN 0.620 nan 8.300 nan 0.000 0.475 167 T N 2.484 116.956 114.554 -0.136 0.000 2.879 167 T HA 0.485 4.837 4.350 0.004 0.000 0.290 167 T C -1.667 173.023 174.700 -0.016 0.000 0.993 167 T CA -0.405 61.707 62.100 0.019 0.000 0.975 167 T CB 1.556 70.403 68.868 -0.034 0.000 0.981 167 T HN 0.414 nan 8.240 nan 0.000 0.439 168 L N 4.208 125.603 121.223 0.287 0.000 2.265 168 L HA 0.602 4.944 4.340 0.004 0.000 0.289 168 L C -0.713 176.146 176.870 -0.018 0.000 1.033 168 L CA -0.141 54.874 54.840 0.291 0.000 0.814 168 L CB 0.267 42.664 42.059 0.564 0.000 1.203 168 L HN 0.495 nan 8.230 nan 0.000 0.423 169 K N 5.180 125.482 120.400 -0.163 0.000 2.376 169 K HA 0.669 4.991 4.320 0.004 0.000 0.257 169 K C -1.441 174.876 176.600 -0.472 0.000 0.939 169 K CA -0.547 55.556 56.287 -0.307 0.000 0.809 169 K CB 1.929 34.310 32.500 -0.197 0.000 1.121 169 K HN 0.626 nan 8.250 nan 0.000 0.425 170 C N 1.888 120.723 119.300 -0.775 0.000 2.888 170 C HA 0.617 5.079 4.460 0.004 0.000 0.308 170 C C -1.004 173.595 174.990 -0.653 0.000 1.213 170 C CA -0.287 58.245 59.018 -0.811 0.000 1.461 170 C CB 1.395 28.318 27.740 -1.362 0.000 1.934 170 C HN 0.948 nan 8.230 nan 0.000 0.474 171 T N 2.488 116.849 114.554 -0.322 0.000 2.864 171 T HA 0.610 4.962 4.350 0.004 0.000 0.310 171 T C -0.311 174.385 174.700 -0.007 0.000 1.040 171 T CA -0.291 61.715 62.100 -0.157 0.000 0.977 171 T CB 1.051 69.865 68.868 -0.089 0.000 0.976 171 T HN 0.658 nan 8.240 nan 0.000 0.459 172 S N 2.726 118.503 115.700 0.128 0.000 2.646 172 S HA 0.854 5.326 4.470 0.004 0.000 0.276 172 S C 0.385 175.116 174.600 0.218 0.000 1.222 172 S CA -0.809 57.537 58.200 0.244 0.000 1.014 172 S CB 1.287 64.729 63.200 0.403 0.000 0.991 172 S HN 1.064 nan 8.310 nan 0.000 0.533 173 T N -0.258 114.437 114.554 0.235 0.000 2.916 173 T HA 0.791 5.143 4.350 0.004 0.000 0.305 173 T C -1.005 173.884 174.700 0.316 0.000 1.119 173 T CA -1.202 61.029 62.100 0.219 0.000 1.008 173 T CB 1.568 70.527 68.868 0.152 0.000 1.129 173 T HN 0.844 nan 8.240 nan 0.000 0.480 174 R N 0.455 121.102 120.500 0.244 0.000 2.734 174 R HA 0.755 5.097 4.340 0.004 0.000 0.271 174 R C -3.122 173.287 176.300 0.181 0.000 1.021 174 R CA -2.084 54.166 56.100 0.250 0.000 0.893 174 R CB 0.655 31.013 30.300 0.097 0.000 1.244 174 R HN 0.435 nan 8.270 nan 0.000 0.464 189 E N 1.467 121.714 120.200 0.079 0.000 2.222 189 E HA 0.698 5.050 4.350 0.004 0.000 0.272 189 E C -0.709 175.961 176.600 0.118 0.000 0.982 189 E CA -0.979 55.473 56.400 0.087 0.000 0.842 189 E CB 2.341 32.086 29.700 0.075 0.000 1.144 189 E HN 0.205 nan 8.360 nan 0.000 0.397 190 T N 1.523 116.157 114.554 0.134 0.000 2.933 190 T HA 0.547 4.900 4.350 0.004 0.000 0.305 190 T C -2.084 172.771 174.700 0.259 0.000 1.092 190 T CA -0.609 61.590 62.100 0.165 0.000 1.008 190 T CB 0.621 69.556 68.868 0.112 0.000 1.102 190 T HN 0.364 nan 8.240 nan 0.000 0.469 191 F N 3.265 123.272 119.950 0.093 0.000 2.617 191 F HA 0.556 5.085 4.527 0.003 0.000 0.325 191 F C -0.712 175.193 175.800 0.175 0.000 1.179 191 F CA -0.954 57.112 58.000 0.111 0.000 0.965 191 F CB 1.669 40.724 39.000 0.091 0.000 1.232 191 F HN 0.599 nan 8.300 nan 0.000 0.461 192 E N 6.635 126.572 120.200 -0.440 0.000 2.197 192 E HA 0.373 4.725 4.350 0.004 0.000 0.281 192 E C -1.254 174.935 176.600 -0.685 0.000 0.995 192 E CA -0.518 55.614 56.400 -0.448 0.000 0.808 192 E CB 1.520 31.078 29.700 -0.235 0.000 1.093 192 E HN 0.587 nan 8.360 nan 0.000 0.394 193 W N 1.057 121.889 121.300 -0.779 0.000 3.118 193 W HA 0.550 5.212 4.660 0.003 0.000 0.328 193 W C -1.481 174.776 176.519 -0.437 0.000 1.239 193 W CA -0.917 55.965 57.345 -0.772 0.000 1.176 193 W CB 0.693 29.373 29.460 -1.299 0.000 1.433 193 W HN 0.203 nan 8.180 nan 0.000 0.562 194 T N 1.552 116.034 114.554 -0.120 0.000 2.916 194 T HA 0.524 4.876 4.350 0.004 0.000 0.298 194 T C -1.222 173.542 174.700 0.107 0.000 1.031 194 T CA -0.483 61.570 62.100 -0.079 0.000 0.993 194 T CB 2.487 71.321 68.868 -0.056 0.000 1.045 194 T HN 0.324 nan 8.240 nan 0.000 0.454 195 V N 3.114 123.169 119.914 0.236 0.000 2.483 195 V HA 0.414 4.536 4.120 0.004 0.000 0.297 195 V C -0.472 175.845 176.094 0.372 0.000 1.027 195 V CA -0.930 61.592 62.300 0.369 0.000 0.855 195 V CB 1.849 33.949 31.823 0.462 0.000 0.995 195 V HN 0.760 nan 8.190 nan 0.000 0.424 196 E N 3.563 123.943 120.200 0.301 0.000 2.283 196 E HA 0.459 4.811 4.350 0.004 0.000 0.278 196 E C -1.152 175.616 176.600 0.280 0.000 1.027 196 E CA -0.166 56.401 56.400 0.278 0.000 0.843 196 E CB 1.617 31.385 29.700 0.114 0.000 1.062 196 E HN 0.482 nan 8.360 nan 0.000 0.401 197 F N 2.740 122.873 119.950 0.304 0.000 2.403 197 F HA 0.099 4.627 4.527 0.003 0.000 0.355 197 F C 0.869 176.834 175.800 0.274 0.000 1.119 197 F CA -1.034 57.177 58.000 0.351 0.000 1.007 197 F CB 1.015 40.288 39.000 0.454 0.000 1.194 197 F HN 0.293 nan 8.300 nan 0.000 0.443 198 D N 1.562 122.160 120.400 0.330 0.000 2.398 198 D HA 0.042 4.684 4.640 0.004 0.000 0.264 198 D C 1.254 177.723 176.300 0.280 0.000 1.263 198 D CA -0.425 53.718 54.000 0.239 0.000 1.037 198 D CB 0.184 41.073 40.800 0.150 0.000 1.101 198 D HN 0.232 nan 8.370 nan 0.000 0.551 199 V N 0.021 120.062 119.914 0.212 0.000 2.332 199 V HA -0.239 3.883 4.120 0.004 0.000 0.248 199 V C 2.503 178.708 176.094 0.186 0.000 1.055 199 V CA 2.747 65.177 62.300 0.217 0.000 1.038 199 V CB -1.307 30.610 31.823 0.158 0.000 0.651 199 V HN 0.740 nan 8.190 nan 0.000 0.450 200 A N -0.278 122.629 122.820 0.144 0.000 1.873 200 A HA -0.217 4.105 4.320 0.004 0.000 0.215 200 A C 2.163 179.827 177.584 0.132 0.000 1.186 200 A CA 1.749 53.847 52.037 0.103 0.000 0.616 200 A CB -0.491 18.553 19.000 0.073 0.000 0.823 200 A HN 0.615 nan 8.150 nan 0.000 0.442 201 E N 0.012 120.338 120.200 0.211 0.000 2.153 201 E HA -0.108 4.244 4.350 0.004 0.000 0.194 201 E C 2.238 179.122 176.600 0.475 0.000 0.988 201 E CA 1.291 57.879 56.400 0.313 0.000 0.811 201 E CB -0.132 29.753 29.700 0.309 0.000 0.746 201 E HN 0.560 nan 8.360 nan 0.000 0.466 202 S N 0.859 116.844 115.700 0.475 0.000 2.371 202 S HA -0.103 4.370 4.470 0.004 0.000 0.224 202 S C 1.847 176.558 174.600 0.185 0.000 1.029 202 S CA 0.502 58.949 58.200 0.411 0.000 0.978 202 S CB -0.141 63.404 63.200 0.576 0.000 0.833 202 S HN 0.130 nan 8.310 nan 0.000 0.466 203 L N 1.876 123.185 121.223 0.145 0.000 2.046 203 L HA 0.033 4.376 4.340 0.004 0.000 0.208 203 L C 2.096 178.939 176.870 -0.046 0.000 1.077 203 L CA 1.729 56.593 54.840 0.040 0.000 0.747 203 L CB -0.733 41.338 42.059 0.021 0.000 0.896 203 L HN 0.293 nan 8.230 nan 0.000 0.432 204 M N -1.535 118.000 119.600 -0.109 0.000 2.108 204 M HA -0.228 4.254 4.480 0.004 0.000 0.261 204 M C 2.130 178.128 176.300 -0.502 0.000 1.066 204 M CA 1.768 56.835 55.300 -0.388 0.000 1.107 204 M CB -0.519 31.705 32.600 -0.626 0.000 1.356 204 M HN 0.366 nan 8.290 nan 0.000 0.406 205 L N 0.291 121.384 121.223 -0.218 0.000 2.093 205 L HA -0.185 4.157 4.340 0.004 0.000 0.208 205 L C 2.539 179.433 176.870 0.041 0.000 1.085 205 L CA 1.808 56.675 54.840 0.044 0.000 0.755 205 L CB -0.778 41.377 42.059 0.160 0.000 0.904 205 L HN 0.299 nan 8.230 nan 0.000 0.435 206 Q N -0.332 119.459 119.800 -0.015 0.000 2.084 206 Q HA -0.193 4.149 4.340 0.004 0.000 0.202 206 Q C 2.227 178.225 176.000 -0.002 0.000 0.978 206 Q CA 1.361 57.156 55.803 -0.012 0.000 0.844 206 Q CB -0.040 28.687 28.738 -0.018 0.000 0.898 206 Q HN 0.420 nan 8.270 nan 0.000 0.426 207 R N -0.402 120.083 120.500 -0.025 0.000 2.092 207 R HA -0.073 4.269 4.340 0.004 0.000 0.231 207 R C 2.130 178.430 176.300 0.001 0.000 1.119 207 R CA 0.815 56.896 56.100 -0.031 0.000 0.970 207 R CB -1.319 28.947 30.300 -0.057 0.000 0.864 207 R HN 0.307 nan 8.270 nan 0.000 0.440 208 F N 1.510 121.389 119.950 -0.117 0.000 2.075 208 F HA -0.151 4.378 4.527 0.004 0.000 0.297 208 F C 2.045 177.843 175.800 -0.004 0.000 1.113 208 F CA 1.447 59.427 58.000 -0.033 0.000 1.218 208 F CB -0.228 38.825 39.000 0.088 0.000 0.984 208 F HN -0.120 nan 8.300 nan 0.000 0.472 209 L N -0.564 120.744 121.223 0.142 0.000 2.083 209 L HA -0.222 4.121 4.340 0.004 0.000 0.209 209 L C 2.354 179.190 176.870 -0.057 0.000 1.083 209 L CA 1.680 56.535 54.840 0.024 0.000 0.752 209 L CB -1.163 40.940 42.059 0.073 0.000 0.899 209 L HN 0.178 nan 8.230 nan 0.000 0.433 210 T N -1.071 113.461 114.554 -0.037 0.000 2.708 210 T HA -0.198 4.154 4.350 0.004 0.000 0.266 210 T C 1.952 176.629 174.700 -0.039 0.000 1.037 210 T CA 1.141 63.221 62.100 -0.033 0.000 1.146 210 T CB -0.095 68.748 68.868 -0.042 0.000 0.865 210 T HN 0.301 nan 8.240 nan 0.000 0.435 211 Q N 0.630 120.373 119.800 -0.095 0.000 2.084 211 Q HA 0.001 4.344 4.340 0.004 0.000 0.202 211 Q C 2.760 178.721 176.000 -0.065 0.000 0.978 211 Q CA 1.532 57.311 55.803 -0.040 0.000 0.844 211 Q CB -0.657 27.984 28.738 -0.161 0.000 0.898 211 Q HN 0.569 nan 8.270 nan 0.000 0.426 212 A N 0.975 123.566 122.820 -0.383 0.000 1.908 212 A HA -0.181 4.141 4.320 0.004 0.000 0.218 212 A C 2.130 179.605 177.584 -0.182 0.000 1.181 212 A CA 1.399 53.106 52.037 -0.550 0.000 0.627 212 A CB -0.647 17.928 19.000 -0.708 0.000 0.818 212 A HN 0.326 nan 8.150 nan 0.000 0.445 213 L N -0.956 120.238 121.223 -0.049 0.000 2.056 213 L HA -0.121 4.221 4.340 0.004 0.000 0.207 213 L C 2.283 179.231 176.870 0.131 0.000 1.078 213 L CA 2.770 57.637 54.840 0.046 0.000 0.749 213 L CB -0.923 41.169 42.059 0.055 0.000 0.901 213 L HN 0.616 nan 8.230 nan 0.000 0.433 214 H N -1.742 117.364 119.070 0.060 0.000 2.290 214 H HA -0.231 4.327 4.556 0.003 0.000 0.298 214 H C 1.992 177.376 175.328 0.093 0.000 1.087 214 H CA 2.619 58.730 56.048 0.105 0.000 1.291 214 H CB -0.363 29.394 29.762 -0.008 0.000 1.369 214 H HN 0.459 nan 8.280 nan 0.000 0.492 215 Y N -0.380 119.964 120.300 0.074 0.000 2.200 215 Y HA -0.164 4.388 4.550 0.003 0.000 0.290 215 Y C 2.656 178.541 175.900 -0.024 0.000 1.137 215 Y CA 1.410 59.510 58.100 -0.001 0.000 1.163 215 Y CB -0.337 38.106 38.460 -0.027 0.000 0.988 215 Y HN 0.305 nan 8.280 nan 0.000 0.518 216 N N -0.659 118.112 118.700 0.118 0.000 2.289 216 N HA -0.137 4.605 4.740 0.004 0.000 0.184 216 N C 1.432 176.938 175.510 -0.007 0.000 1.016 216 N CA 1.656 54.756 53.050 0.083 0.000 0.872 216 N CB -0.184 38.367 38.487 0.106 0.000 0.973 216 N HN 0.138 nan 8.380 nan 0.000 0.433 217 T N -1.547 112.984 114.554 -0.039 0.000 3.055 217 T HA 0.180 4.532 4.350 0.004 0.000 0.265 217 T C 1.130 175.634 174.700 -0.326 0.000 1.111 217 T CA 0.914 62.925 62.100 -0.148 0.000 1.118 217 T CB -0.123 68.701 68.868 -0.073 0.000 0.909 217 T HN 0.450 nan 8.240 nan 0.000 0.501 218 G N 0.497 109.125 108.800 -0.286 0.000 2.163 218 G HA2 -0.205 3.757 3.960 0.004 0.000 0.213 218 G HA3 -0.205 3.757 3.960 0.004 0.000 0.213 218 G C 0.583 175.224 174.900 -0.432 0.000 0.991 218 G CA -0.280 44.627 45.100 -0.322 0.000 0.653 218 G HN 0.473 nan 8.290 nan 0.000 0.518 219 F N 1.051 120.739 119.950 -0.437 0.000 2.546 219 F HA 0.354 4.883 4.527 0.003 0.000 0.298 219 F C 2.459 177.981 175.800 -0.464 0.000 1.120 219 F CA 1.533 59.209 58.000 -0.541 0.000 1.456 219 F CB 0.188 38.557 39.000 -1.051 0.000 1.088 219 F HN 0.379 nan 8.300 nan 0.000 0.572 220 A N -0.714 121.913 122.820 -0.321 0.000 2.390 220 A HA 0.212 4.534 4.320 0.004 0.000 0.232 220 A C 1.280 178.813 177.584 -0.084 0.000 1.233 220 A CA -0.383 51.515 52.037 -0.232 0.000 0.907 220 A CB -0.170 18.591 19.000 -0.399 0.000 0.967 220 A HN 0.099 nan 8.150 nan 0.000 0.512 221 R N 0.000 120.443 120.500 -0.096 0.000 2.786 221 R HA 0.000 4.342 4.340 0.004 0.000 0.208 221 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 221 R CB 0.000 30.254 30.300 -0.076 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535