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 3d4w_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPEXX XXXXFNEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLRKVAYVY KGNNTHEQLL RKAEAQAKKE KLNIWSED 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.691 176.600 0.152 0.000 0.988 6 K CA 0.000 56.339 56.287 0.087 0.000 0.838 6 K CB 0.000 32.544 32.500 0.073 0.000 1.064 7 L N 3.626 124.934 121.223 0.141 0.000 2.418 7 L HA 0.393 4.728 4.340 -0.008 0.000 0.265 7 L C 0.216 177.223 176.870 0.227 0.000 1.143 7 L CA -0.558 54.391 54.840 0.181 0.000 0.809 7 L CB 0.379 42.520 42.059 0.136 0.000 1.124 7 L HN 0.206 nan 8.230 nan 0.000 0.456 8 H N 0.159 119.299 119.070 0.118 0.000 2.851 8 H HA 0.460 5.011 4.556 -0.008 0.000 0.372 8 H C -1.513 173.866 175.328 0.085 0.000 1.158 8 H CA -1.187 54.910 56.048 0.082 0.000 1.159 8 H CB 1.491 31.302 29.762 0.080 0.000 1.757 8 H HN 0.448 nan 8.280 nan 0.000 0.546 9 K N 1.965 122.397 120.400 0.054 0.000 2.234 9 K HA 0.278 4.593 4.320 -0.008 0.000 0.282 9 K C -0.308 176.333 176.600 0.069 0.000 1.039 9 K CA -0.385 55.887 56.287 -0.025 0.000 0.928 9 K CB 1.458 33.871 32.500 -0.144 0.000 1.039 9 K HN 0.577 nan 8.250 nan 0.000 0.470 10 E N 3.379 123.620 120.200 0.069 0.000 2.227 10 E HA 0.305 4.650 4.350 -0.008 0.000 0.268 10 E C -2.446 174.226 176.600 0.120 0.000 0.907 10 E CA -2.339 54.160 56.400 0.164 0.000 0.786 10 E CB 1.654 31.548 29.700 0.323 0.000 1.191 10 E HN 0.343 nan 8.360 nan 0.000 0.411 11 P HA 0.204 nan 4.420 nan 0.000 0.271 11 P C -1.238 176.132 177.300 0.117 0.000 1.218 11 P CA -0.082 63.066 63.100 0.079 0.000 0.780 11 P CB 1.042 32.776 31.700 0.057 0.000 0.901 12 A N 1.601 124.462 122.820 0.068 0.000 2.610 12 A HA 0.749 5.064 4.320 -0.008 0.000 0.291 12 A C -1.123 176.483 177.584 0.036 0.000 1.086 12 A CA -0.436 51.648 52.037 0.078 0.000 0.677 12 A CB 1.133 20.129 19.000 -0.007 0.000 1.278 12 A HN 0.418 nan 8.150 nan 0.000 0.414 13 T N 1.163 115.745 114.554 0.048 0.000 2.881 13 T HA 0.488 4.833 4.350 -0.008 0.000 0.290 13 T C -0.692 174.029 174.700 0.034 0.000 1.000 13 T CA -0.383 61.737 62.100 0.034 0.000 0.978 13 T CB 1.247 70.139 68.868 0.040 0.000 0.997 13 T HN 0.867 nan 8.240 nan 0.000 0.443 14 L N 4.137 125.371 121.223 0.018 0.000 2.462 14 L HA 0.334 4.670 4.340 -0.008 0.000 0.272 14 L C 0.616 177.504 176.870 0.031 0.000 1.166 14 L CA 0.503 55.354 54.840 0.019 0.000 0.880 14 L CB -0.186 41.875 42.059 0.004 0.000 1.142 14 L HN 0.752 nan 8.230 nan 0.000 0.473 15 I N 2.893 123.489 120.570 0.044 0.000 2.681 15 I HA 0.132 4.298 4.170 -0.008 0.000 0.247 15 I C 0.559 176.694 176.117 0.031 0.000 1.091 15 I CA 0.249 61.574 61.300 0.042 0.000 1.442 15 I CB 0.023 38.056 38.000 0.056 0.000 1.219 15 I HN 0.569 nan 8.210 nan 0.000 0.451 16 K N 0.933 121.353 120.400 0.033 0.000 2.543 16 K HA 0.563 4.879 4.320 -0.008 0.000 0.255 16 K C -1.514 175.100 176.600 0.022 0.000 0.934 16 K CA -0.635 55.666 56.287 0.023 0.000 0.810 16 K CB 2.064 34.577 32.500 0.022 0.000 1.315 16 K HN 0.056 nan 8.250 nan 0.000 0.433 17 A N 4.701 127.529 122.820 0.013 0.000 2.409 17 A HA 0.338 4.654 4.320 -0.008 0.000 0.267 17 A C 0.596 178.187 177.584 0.013 0.000 1.127 17 A CA -0.298 51.746 52.037 0.013 0.000 0.795 17 A CB -0.100 18.904 19.000 0.006 0.000 1.061 17 A HN 0.794 nan 8.150 nan 0.000 0.502 18 I N 0.791 121.370 120.570 0.014 0.000 2.681 18 I HA 0.139 4.304 4.170 -0.008 0.000 0.247 18 I C 0.718 176.836 176.117 0.002 0.000 1.091 18 I CA 0.841 62.145 61.300 0.006 0.000 1.442 18 I CB 0.054 38.056 38.000 0.003 0.000 1.219 18 I HN 0.855 nan 8.210 nan 0.000 0.451 19 D N -1.195 119.207 120.400 0.004 0.000 3.009 19 D HA 0.183 4.819 4.640 -0.008 0.000 0.318 19 D C 1.056 177.368 176.300 0.019 0.000 1.273 19 D CA 0.029 54.032 54.000 0.005 0.000 1.001 19 D CB -0.025 40.767 40.800 -0.012 0.000 1.411 19 D HN -0.033 nan 8.370 nan 0.000 0.577 20 G N -0.679 108.133 108.800 0.021 0.000 2.469 20 G HA2 -0.187 3.768 3.960 -0.008 0.000 0.219 20 G HA3 -0.187 3.768 3.960 -0.008 0.000 0.219 20 G C 0.561 175.479 174.900 0.030 0.000 1.150 20 G CA 1.779 46.901 45.100 0.037 0.000 0.763 20 G HN 0.757 nan 8.290 nan 0.000 0.561 21 D N -1.288 119.116 120.400 0.007 0.000 2.563 21 D HA 0.193 4.829 4.640 -0.008 0.000 0.237 21 D C 0.471 176.773 176.300 0.003 0.000 1.282 21 D CA 0.134 54.137 54.000 0.004 0.000 0.816 21 D CB -0.072 40.723 40.800 -0.009 0.000 1.066 21 D HN 0.278 nan 8.370 nan 0.000 0.501 22 T N -1.423 113.135 114.554 0.007 0.000 2.886 22 T HA 0.662 5.007 4.350 -0.008 0.000 0.292 22 T C -0.436 174.284 174.700 0.033 0.000 1.012 22 T CA -0.877 61.233 62.100 0.018 0.000 0.982 22 T CB 2.003 70.865 68.868 -0.009 0.000 1.018 22 T HN 0.333 nan 8.240 nan 0.000 0.451 23 V N -0.376 119.578 119.914 0.066 0.000 2.888 23 V HA 0.830 4.946 4.120 -0.008 0.000 0.309 23 V C -0.737 175.431 176.094 0.124 0.000 1.114 23 V CA -1.254 61.087 62.300 0.069 0.000 0.940 23 V CB 1.809 33.655 31.823 0.039 0.000 1.021 23 V HN 1.068 nan 8.190 nan 0.000 0.426 24 K N 3.758 124.216 120.400 0.097 0.000 2.227 24 K HA 0.791 5.106 4.320 -0.008 0.000 0.280 24 K C -1.129 175.554 176.600 0.138 0.000 1.041 24 K CA -0.283 56.078 56.287 0.124 0.000 0.905 24 K CB 0.914 33.459 32.500 0.076 0.000 1.068 24 K HN 0.855 nan 8.250 nan 0.000 0.470 25 L N 3.636 124.993 121.223 0.223 0.000 2.354 25 L HA 0.502 4.837 4.340 -0.008 0.000 0.264 25 L C -0.372 176.636 176.870 0.230 0.000 1.008 25 L CA -1.265 53.688 54.840 0.188 0.000 0.819 25 L CB 1.902 44.034 42.059 0.122 0.000 1.339 25 L HN 0.471 nan 8.230 nan 0.000 0.420 26 M N 2.261 121.963 119.600 0.169 0.000 2.146 26 M HA 0.213 4.688 4.480 -0.008 0.000 0.352 26 M C -1.126 175.331 176.300 0.261 0.000 1.343 26 M CA 0.059 55.465 55.300 0.177 0.000 1.115 26 M CB 0.243 32.906 32.600 0.104 0.000 1.657 26 M HN 0.384 nan 8.290 nan 0.000 0.471 27 Y N 3.674 124.078 120.300 0.172 0.000 2.329 27 Y HA 0.272 4.812 4.550 -0.016 0.000 0.328 27 Y C 0.044 176.041 175.900 0.161 0.000 0.992 27 Y CA -0.888 57.329 58.100 0.196 0.000 1.151 27 Y CB 0.909 39.596 38.460 0.380 0.000 1.150 27 Y HN 0.813 nan 8.280 nan 0.000 0.450 28 K N 4.928 125.118 120.400 -0.350 0.000 3.071 28 K HA -0.244 4.071 4.320 -0.008 0.000 0.262 28 K C 0.925 177.457 176.600 -0.113 0.000 0.977 28 K CA 1.095 57.196 56.287 -0.310 0.000 0.721 28 K CB -1.578 30.608 32.500 -0.522 0.000 1.293 28 K HN 1.394 nan 8.250 nan 0.000 0.475 29 G N -1.006 107.775 108.800 -0.031 0.000 2.199 29 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.254 29 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.254 29 G C -0.191 174.731 174.900 0.037 0.000 0.982 29 G CA 0.350 45.454 45.100 0.006 0.000 0.632 29 G HN 0.273 nan 8.290 nan 0.000 0.529 30 Q N 0.655 120.496 119.800 0.068 0.000 2.353 30 Q HA 0.479 4.814 4.340 -0.008 0.000 0.268 30 Q C -2.657 173.428 176.000 0.142 0.000 1.045 30 Q CA -1.873 53.986 55.803 0.093 0.000 0.811 30 Q CB 2.851 31.641 28.738 0.087 0.000 1.305 30 Q HN 0.286 nan 8.270 nan 0.000 0.447 31 P HA 0.207 nan 4.420 nan 0.000 0.276 31 P C -0.719 176.653 177.300 0.120 0.000 1.235 31 P CA -0.020 63.154 63.100 0.124 0.000 0.772 31 P CB 0.448 32.197 31.700 0.082 0.000 0.871 32 M N 0.086 119.778 119.600 0.153 0.000 2.520 32 M HA 0.507 4.982 4.480 -0.008 0.000 0.283 32 M C -1.063 175.258 176.300 0.035 0.000 1.237 32 M CA -0.649 54.677 55.300 0.043 0.000 0.885 32 M CB 1.916 34.480 32.600 -0.059 0.000 1.727 32 M HN -0.100 nan 8.290 nan 0.000 0.468 33 T N 2.241 116.756 114.554 -0.065 0.000 2.817 33 T HA 0.590 4.935 4.350 -0.008 0.000 0.293 33 T C -1.179 173.413 174.700 -0.180 0.000 0.964 33 T CA 0.110 62.194 62.100 -0.026 0.000 1.085 33 T CB 0.101 68.953 68.868 -0.027 0.000 0.921 33 T HN 0.406 nan 8.240 nan 0.000 0.502 34 F N 2.166 122.101 119.950 -0.025 0.000 2.458 34 F HA 0.581 5.114 4.527 0.009 0.000 0.336 34 F C 0.480 176.245 175.800 -0.058 0.000 1.114 34 F CA -1.156 56.811 58.000 -0.056 0.000 0.987 34 F CB 1.560 40.496 39.000 -0.107 0.000 1.130 34 F HN 0.268 nan 8.300 nan 0.000 0.458 35 R N 3.754 124.297 120.500 0.071 0.000 2.294 35 R HA 0.503 4.838 4.340 -0.008 0.000 0.319 35 R C -1.350 174.960 176.300 0.016 0.000 0.984 35 R CA -0.435 55.678 56.100 0.020 0.000 0.861 35 R CB 0.544 30.830 30.300 -0.023 0.000 1.104 35 R HN 0.716 nan 8.270 nan 0.000 0.451 36 L N 5.739 126.960 121.223 -0.002 0.000 2.462 36 L HA 0.138 4.473 4.340 -0.008 0.000 0.272 36 L C 0.361 177.199 176.870 -0.053 0.000 1.166 36 L CA -0.123 54.698 54.840 -0.031 0.000 0.880 36 L CB 0.230 42.282 42.059 -0.012 0.000 1.142 36 L HN 0.529 nan 8.230 nan 0.000 0.473 37 L N 5.223 126.364 121.223 -0.136 0.000 2.485 37 L HA -0.029 4.306 4.340 -0.008 0.000 0.275 37 L C 1.099 177.966 176.870 -0.004 0.000 1.207 37 L CA 0.102 54.851 54.840 -0.151 0.000 0.855 37 L CB 0.373 42.138 42.059 -0.490 0.000 1.114 37 L HN 0.665 nan 8.230 nan 0.000 0.485 38 L N 1.810 123.060 121.223 0.044 0.000 4.696 38 L HA -0.196 4.139 4.340 -0.008 0.000 0.425 38 L C -0.280 176.643 176.870 0.089 0.000 1.115 38 L CA 0.289 55.189 54.840 0.100 0.000 0.996 38 L CB -1.467 40.694 42.059 0.171 0.000 2.077 38 L HN 0.536 nan 8.230 nan 0.000 0.792 39 V N -2.618 117.329 119.914 0.056 0.000 2.604 39 V HA 0.997 5.112 4.120 -0.008 0.000 0.305 39 V C -0.234 175.872 176.094 0.019 0.000 1.043 39 V CA 0.003 62.327 62.300 0.040 0.000 0.888 39 V CB 2.134 33.973 31.823 0.026 0.000 0.995 39 V HN 0.273 nan 8.190 nan 0.000 0.429 40 D N 2.277 122.685 120.400 0.013 0.000 2.825 40 D HA 0.474 5.109 4.640 -0.008 0.000 0.327 40 D C -0.721 175.557 176.300 -0.037 0.000 1.277 40 D CA -0.423 53.569 54.000 -0.013 0.000 0.950 40 D CB 1.545 42.341 40.800 -0.006 0.000 1.438 40 D HN 0.532 nan 8.370 nan 0.000 0.526 41 T N 1.003 115.523 114.554 -0.058 0.000 2.823 41 T HA 0.619 4.964 4.350 -0.008 0.000 0.279 41 T C -2.513 172.128 174.700 -0.097 0.000 0.998 41 T CA -1.074 60.977 62.100 -0.083 0.000 0.994 41 T CB 1.552 70.371 68.868 -0.082 0.000 0.960 41 T HN 0.297 nan 8.240 nan 0.000 0.448 42 P HA 0.137 nan 4.420 nan 0.000 0.268 42 P C 0.244 177.468 177.300 -0.127 0.000 1.204 42 P CA -0.151 62.885 63.100 -0.106 0.000 0.768 42 P CB 0.776 32.396 31.700 -0.134 0.000 0.842 51 N N 1.510 120.224 118.700 0.025 0.000 2.660 51 N HA 0.174 4.909 4.740 -0.008 0.000 0.316 51 N C 0.238 175.717 175.510 -0.051 0.000 1.774 51 N CA 0.131 53.175 53.050 -0.010 0.000 0.946 51 N CB 0.182 38.664 38.487 -0.008 0.000 1.322 51 N HN 0.288 nan 8.380 nan 0.000 0.492 52 E N 0.038 120.194 120.200 -0.074 0.000 2.485 52 E HA -0.053 4.293 4.350 -0.008 0.000 0.194 52 E C 0.426 176.963 176.600 -0.105 0.000 1.098 52 E CA 0.182 56.529 56.400 -0.089 0.000 0.878 52 E CB 0.208 29.845 29.700 -0.104 0.000 0.939 52 E HN 0.542 nan 8.360 nan 0.000 0.503 53 K N -0.989 119.307 120.400 -0.172 0.000 2.386 53 K HA 0.043 4.359 4.320 -0.008 0.000 0.249 53 K C -0.315 176.124 176.600 -0.268 0.000 1.055 53 K CA -0.519 55.577 56.287 -0.319 0.000 0.930 53 K CB 0.275 32.466 32.500 -0.515 0.000 1.230 53 K HN -0.106 nan 8.250 nan 0.000 0.507 54 Y N -2.655 117.604 120.300 -0.068 0.000 4.916 54 Y HA -0.260 4.285 4.550 -0.008 0.000 0.247 54 Y C 1.531 177.393 175.900 -0.063 0.000 0.962 54 Y CA 0.887 58.944 58.100 -0.073 0.000 1.933 54 Y CB -2.495 35.901 38.460 -0.106 0.000 1.451 54 Y HN 0.935 nan 8.280 nan 0.000 0.539 55 G N 0.411 109.216 108.800 0.008 0.000 2.586 55 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.218 55 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.218 55 G C -0.351 174.557 174.900 0.014 0.000 1.216 55 G CA 1.811 46.910 45.100 -0.002 0.000 0.786 55 G HN 0.413 nan 8.290 nan 0.000 0.583 56 P HA -0.033 nan 4.420 nan 0.000 0.215 56 P C 1.543 178.873 177.300 0.051 0.000 1.153 56 P CA 1.495 64.607 63.100 0.019 0.000 0.853 56 P CB -0.001 31.701 31.700 0.004 0.000 0.788 57 E N -0.381 119.863 120.200 0.072 0.000 2.077 57 E HA -0.128 4.217 4.350 -0.008 0.000 0.193 57 E C 2.158 178.825 176.600 0.111 0.000 0.989 57 E CA 1.559 58.022 56.400 0.104 0.000 0.800 57 E CB -1.180 28.607 29.700 0.144 0.000 0.746 57 E HN 0.132 nan 8.360 nan 0.000 0.452 58 A N 0.349 123.216 122.820 0.079 0.000 1.902 58 A HA -0.182 4.134 4.320 -0.008 0.000 0.217 58 A C 2.331 179.983 177.584 0.113 0.000 1.181 58 A CA 1.772 53.847 52.037 0.064 0.000 0.623 58 A CB -0.637 18.371 19.000 0.013 0.000 0.818 58 A HN 0.189 nan 8.150 nan 0.000 0.443 59 S N -0.069 115.676 115.700 0.076 0.000 2.353 59 S HA -0.089 4.376 4.470 -0.008 0.000 0.222 59 S C 2.347 176.995 174.600 0.081 0.000 1.035 59 S CA 1.326 59.564 58.200 0.064 0.000 1.025 59 S CB -0.542 62.678 63.200 0.034 0.000 0.902 59 S HN 0.815 nan 8.310 nan 0.000 0.440 60 A N 0.704 123.576 122.820 0.087 0.000 1.940 60 A HA -0.095 4.221 4.320 -0.008 0.000 0.219 60 A C 1.905 179.549 177.584 0.099 0.000 1.176 60 A CA 1.470 53.553 52.037 0.077 0.000 0.631 60 A CB -0.835 18.209 19.000 0.073 0.000 0.814 60 A HN 0.509 nan 8.150 nan 0.000 0.446 61 F N 1.064 121.014 119.950 -0.000 0.000 2.075 61 F HA -0.158 4.373 4.527 0.006 0.000 0.297 61 F C 2.567 178.361 175.800 -0.010 0.000 1.113 61 F CA 2.400 60.397 58.000 -0.005 0.000 1.218 61 F CB -0.598 38.398 39.000 -0.006 0.000 0.984 61 F HN 0.200 nan 8.300 nan 0.000 0.472 62 T N 0.756 115.443 114.554 0.222 0.000 2.684 62 T HA -0.253 4.092 4.350 -0.008 0.000 0.267 62 T C 2.019 176.709 174.700 -0.017 0.000 1.036 62 T CA 1.752 63.903 62.100 0.085 0.000 1.148 62 T CB -0.380 68.558 68.868 0.116 0.000 0.863 62 T HN 0.230 nan 8.240 nan 0.000 0.436 63 K N 1.101 121.502 120.400 0.002 0.000 2.009 63 K HA -0.183 4.132 4.320 -0.008 0.000 0.210 63 K C 2.418 178.986 176.600 -0.053 0.000 1.049 63 K CA 1.559 57.836 56.287 -0.017 0.000 0.929 63 K CB -0.175 32.325 32.500 0.000 0.000 0.714 63 K HN 0.178 nan 8.250 nan 0.000 0.440 64 K N 0.502 120.853 120.400 -0.081 0.000 2.044 64 K HA -0.212 4.104 4.320 -0.008 0.000 0.210 64 K C 2.288 178.800 176.600 -0.148 0.000 1.049 64 K CA 1.978 58.196 56.287 -0.115 0.000 0.927 64 K CB -0.149 32.261 32.500 -0.151 0.000 0.713 64 K HN 0.215 nan 8.250 nan 0.000 0.443 65 M N 0.611 120.080 119.600 -0.219 0.000 2.086 65 M HA -0.172 4.303 4.480 -0.008 0.000 0.261 65 M C 2.010 178.240 176.300 -0.116 0.000 1.067 65 M CA 1.854 57.025 55.300 -0.216 0.000 1.116 65 M CB 0.041 32.462 32.600 -0.298 0.000 1.348 65 M HN 0.151 nan 8.290 nan 0.000 0.407 66 V N -2.605 117.258 119.914 -0.085 0.000 2.488 66 V HA -0.101 4.014 4.120 -0.008 0.000 0.246 66 V C 1.653 177.722 176.094 -0.042 0.000 1.046 66 V CA 1.724 63.992 62.300 -0.053 0.000 1.053 66 V CB -1.131 30.669 31.823 -0.039 0.000 0.679 66 V HN 0.510 nan 8.190 nan 0.000 0.458 67 E N 0.991 121.165 120.200 -0.043 0.000 2.152 67 E HA -0.099 4.246 4.350 -0.008 0.000 0.192 67 E C 1.636 178.216 176.600 -0.033 0.000 0.983 67 E CA 1.178 57.559 56.400 -0.031 0.000 0.818 67 E CB -0.167 29.516 29.700 -0.028 0.000 0.758 67 E HN 0.620 nan 8.360 nan 0.000 0.467 68 N N 0.443 119.116 118.700 -0.046 0.000 2.398 68 N HA 0.048 4.784 4.740 -0.008 0.000 0.188 68 N C -0.135 175.353 175.510 -0.037 0.000 1.122 68 N CA 0.097 53.121 53.050 -0.042 0.000 0.866 68 N CB 0.471 38.926 38.487 -0.053 0.000 0.970 68 N HN -0.010 nan 8.380 nan 0.000 0.462 69 A N 0.983 123.781 122.820 -0.036 0.000 2.401 69 A HA 0.119 4.434 4.320 -0.008 0.000 0.259 69 A C 1.419 178.993 177.584 -0.017 0.000 1.103 69 A CA -0.346 51.675 52.037 -0.027 0.000 0.789 69 A CB 0.847 19.832 19.000 -0.026 0.000 1.035 69 A HN 0.096 nan 8.150 nan 0.000 0.491 70 K N 1.371 121.763 120.400 -0.013 0.000 2.025 70 K HA -0.087 4.229 4.320 -0.008 0.000 0.207 70 K C 0.656 177.253 176.600 -0.005 0.000 1.049 70 K CA 1.536 57.818 56.287 -0.008 0.000 0.933 70 K CB -0.035 32.461 32.500 -0.007 0.000 0.714 70 K HN 0.647 nan 8.250 nan 0.000 0.438 71 K N 0.974 121.371 120.400 -0.004 0.000 2.345 71 K HA 0.250 4.566 4.320 -0.008 0.000 0.255 71 K C -1.269 175.332 176.600 0.003 0.000 0.934 71 K CA -0.698 55.589 56.287 0.000 0.000 0.801 71 K CB 1.159 33.659 32.500 -0.000 0.000 1.137 71 K HN -0.050 nan 8.250 nan 0.000 0.424 72 I N 3.484 124.053 120.570 -0.001 0.000 2.404 72 I HA 0.334 4.499 4.170 -0.008 0.000 0.293 72 I C -0.386 175.727 176.117 -0.008 0.000 0.992 72 I CA -0.540 60.755 61.300 -0.008 0.000 1.149 72 I CB 1.700 39.680 38.000 -0.033 0.000 1.315 72 I HN 0.759 nan 8.210 nan 0.000 0.446 73 E N 4.145 124.351 120.200 0.010 0.000 2.266 73 E HA 0.568 4.913 4.350 -0.008 0.000 0.268 73 E C -1.250 175.328 176.600 -0.037 0.000 0.879 73 E CA -0.741 55.661 56.400 0.003 0.000 0.762 73 E CB 3.242 32.944 29.700 0.004 0.000 1.199 73 E HN 0.218 nan 8.360 nan 0.000 0.422 74 V N 2.072 121.899 119.914 -0.144 0.000 2.472 74 V HA 0.268 4.384 4.120 -0.008 0.000 0.290 74 V C -0.357 175.605 176.094 -0.220 0.000 1.037 74 V CA -0.383 61.697 62.300 -0.368 0.000 0.908 74 V CB 1.547 32.932 31.823 -0.731 0.000 0.985 74 V HN 0.676 nan 8.190 nan 0.000 0.454 75 E N 4.131 124.238 120.200 -0.155 0.000 2.325 75 E HA 0.405 4.751 4.350 -0.008 0.000 0.248 75 E C -1.319 175.252 176.600 -0.049 0.000 0.912 75 E CA -0.574 55.826 56.400 -0.000 0.000 0.782 75 E CB 0.820 30.721 29.700 0.335 0.000 1.264 75 E HN 0.478 nan 8.360 nan 0.000 0.417 76 F N 2.134 122.090 119.950 0.009 0.000 2.506 76 F HA 0.113 4.640 4.527 0.000 0.000 0.351 76 F C 1.323 177.167 175.800 0.073 0.000 1.136 76 F CA 0.197 58.205 58.000 0.013 0.000 1.298 76 F CB 0.449 39.446 39.000 -0.005 0.000 1.145 76 F HN 0.467 nan 8.300 nan 0.000 0.593 77 D N 1.000 121.556 120.400 0.259 0.000 2.511 77 D HA 0.122 4.757 4.640 -0.008 0.000 0.276 77 D C 0.833 177.230 176.300 0.163 0.000 1.220 77 D CA -0.304 53.826 54.000 0.217 0.000 1.077 77 D CB 0.908 41.804 40.800 0.161 0.000 1.126 77 D HN 0.603 nan 8.370 nan 0.000 0.583 78 K N -0.642 119.824 120.400 0.110 0.000 2.426 78 K HA 0.239 4.554 4.320 -0.008 0.000 0.193 78 K C 0.967 177.594 176.600 0.046 0.000 1.028 78 K CA -0.269 56.063 56.287 0.075 0.000 1.047 78 K CB 0.360 32.892 32.500 0.054 0.000 0.821 78 K HN 0.207 nan 8.250 nan 0.000 0.513 79 G N 1.288 110.115 108.800 0.046 0.000 2.773 79 G HA2 0.058 4.014 3.960 -0.008 0.000 0.186 79 G HA3 0.058 4.014 3.960 -0.008 0.000 0.186 79 G C -1.134 173.775 174.900 0.015 0.000 1.411 79 G CA -0.579 44.528 45.100 0.013 0.000 1.054 79 G HN 0.279 nan 8.290 nan 0.000 0.579 80 Q N -0.343 119.455 119.800 -0.003 0.000 2.300 80 Q HA 0.188 4.523 4.340 -0.008 0.000 0.280 80 Q C 1.145 177.195 176.000 0.083 0.000 1.033 80 Q CA 0.488 56.303 55.803 0.020 0.000 0.903 80 Q CB 0.667 29.406 28.738 0.002 0.000 1.195 80 Q HN 0.465 nan 8.270 nan 0.000 0.386 81 R N 2.012 122.526 120.500 0.023 0.000 2.297 81 R HA 0.107 4.442 4.340 -0.008 0.000 0.197 81 R C 0.002 176.352 176.300 0.082 0.000 0.943 81 R CA 0.919 57.033 56.100 0.023 0.000 1.038 81 R CB 0.308 30.402 30.300 -0.342 0.000 0.957 81 R HN 0.802 nan 8.270 nan 0.000 0.484 82 T N -1.229 113.366 114.554 0.068 0.000 2.909 82 T HA 0.286 4.632 4.350 -0.008 0.000 0.299 82 T C -0.795 173.962 174.700 0.095 0.000 1.073 82 T CA -1.238 60.891 62.100 0.048 0.000 0.999 82 T CB 2.399 71.265 68.868 -0.002 0.000 1.098 82 T HN -0.005 nan 8.240 nan 0.000 0.477 83 D N 0.711 121.133 120.400 0.035 0.000 2.506 83 D HA 0.249 4.884 4.640 -0.008 0.000 0.272 83 D C 1.327 177.610 176.300 -0.030 0.000 1.214 83 D CA -0.995 52.995 54.000 -0.017 0.000 1.067 83 D CB 0.786 41.496 40.800 -0.150 0.000 1.117 83 D HN 0.760 nan 8.370 nan 0.000 0.578 84 K N -1.087 119.232 120.400 -0.135 0.000 2.360 84 K HA -0.168 4.148 4.320 -0.008 0.000 0.201 84 K C 0.992 177.391 176.600 -0.334 0.000 1.046 84 K CA 1.087 57.228 56.287 -0.242 0.000 0.945 84 K CB -0.560 31.734 32.500 -0.344 0.000 0.750 84 K HN 0.378 nan 8.250 nan 0.000 0.464 85 Y N 0.779 121.048 120.300 -0.051 0.000 2.529 85 Y HA 0.212 4.757 4.550 -0.008 0.000 0.290 85 Y C 1.567 177.438 175.900 -0.048 0.000 1.177 85 Y CA 0.368 58.439 58.100 -0.049 0.000 1.305 85 Y CB 0.357 38.780 38.460 -0.062 0.000 1.047 85 Y HN 0.370 nan 8.280 nan 0.000 0.522 86 G N 0.640 109.467 108.800 0.044 0.000 2.143 86 G HA2 -0.301 3.655 3.960 -0.008 0.000 0.249 86 G HA3 -0.301 3.655 3.960 -0.008 0.000 0.249 86 G C 0.253 175.141 174.900 -0.021 0.000 0.981 86 G CA -0.312 44.793 45.100 0.009 0.000 0.665 86 G HN 0.343 nan 8.290 nan 0.000 0.528 87 R N 0.443 120.938 120.500 -0.009 0.000 2.390 87 R HA 0.503 4.839 4.340 -0.008 0.000 0.291 87 R C 1.136 177.352 176.300 -0.139 0.000 1.070 87 R CA 0.039 56.088 56.100 -0.086 0.000 1.014 87 R CB 0.830 31.102 30.300 -0.047 0.000 1.007 87 R HN 0.290 nan 8.270 nan 0.000 0.466 88 G N 2.507 111.096 108.800 -0.351 0.000 2.432 88 G HA2 0.225 4.180 3.960 -0.008 0.000 0.239 88 G HA3 0.225 4.180 3.960 -0.008 0.000 0.239 88 G C -0.366 174.502 174.900 -0.054 0.000 1.291 88 G CA -0.498 44.410 45.100 -0.320 0.000 0.863 88 G HN 0.364 nan 8.290 nan 0.000 0.560 89 L N 1.775 123.094 121.223 0.161 0.000 2.316 89 L HA 0.675 5.010 4.340 -0.008 0.000 0.280 89 L C 0.311 177.219 176.870 0.064 0.000 1.006 89 L CA -0.442 54.459 54.840 0.102 0.000 0.836 89 L CB 1.395 43.515 42.059 0.102 0.000 1.221 89 L HN 0.736 nan 8.230 nan 0.000 0.418 90 A N 2.522 125.283 122.820 -0.098 0.000 2.602 90 A HA 0.739 5.055 4.320 -0.008 0.000 0.290 90 A C -1.927 175.429 177.584 -0.380 0.000 1.114 90 A CA -0.522 51.322 52.037 -0.321 0.000 0.683 90 A CB 1.078 19.772 19.000 -0.511 0.000 1.281 90 A HN 0.418 nan 8.150 nan 0.000 0.416 91 Y N 0.794 121.046 120.300 -0.080 0.000 2.316 91 Y HA 0.541 5.083 4.550 -0.013 0.000 0.331 91 Y C 0.364 176.130 175.900 -0.223 0.000 1.083 91 Y CA -0.537 57.487 58.100 -0.125 0.000 1.206 91 Y CB 0.865 39.321 38.460 -0.006 0.000 1.195 91 Y HN 0.326 nan 8.280 nan 0.000 0.497 92 I N 4.334 124.795 120.570 -0.181 0.000 2.404 92 I HA 0.271 4.436 4.170 -0.008 0.000 0.293 92 I C -0.926 175.023 176.117 -0.280 0.000 0.992 92 I CA -1.550 59.638 61.300 -0.187 0.000 1.149 92 I CB 1.080 38.971 38.000 -0.181 0.000 1.315 92 I HN 0.555 nan 8.210 nan 0.000 0.446 93 Y N 3.545 123.802 120.300 -0.072 0.000 2.364 93 Y HA 0.641 5.176 4.550 -0.025 0.000 0.340 93 Y C 0.384 176.248 175.900 -0.059 0.000 0.975 93 Y CA -0.938 57.130 58.100 -0.053 0.000 1.089 93 Y CB 2.070 40.501 38.460 -0.049 0.000 1.192 93 Y HN 0.638 nan 8.280 nan 0.000 0.454 94 A N 2.628 125.492 122.820 0.073 0.000 2.256 94 A HA 0.459 4.774 4.320 -0.008 0.000 0.317 94 A C -0.346 177.257 177.584 0.033 0.000 1.318 94 A CA -0.694 51.356 52.037 0.023 0.000 0.894 94 A CB -0.039 18.945 19.000 -0.027 0.000 1.165 94 A HN 0.913 nan 8.150 nan 0.000 0.525 95 D N 2.132 122.548 120.400 0.027 0.000 2.686 95 D HA -0.222 4.413 4.640 -0.008 0.000 0.235 95 D C 1.209 177.528 176.300 0.032 0.000 1.160 95 D CA 2.464 56.475 54.000 0.017 0.000 0.645 95 D CB -1.235 39.565 40.800 -0.000 0.000 1.039 95 D HN 1.829 nan 8.370 nan 0.000 0.423 96 G N -0.709 108.130 108.800 0.066 0.000 2.179 96 G HA2 -0.366 3.590 3.960 -0.008 0.000 0.260 96 G HA3 -0.366 3.590 3.960 -0.008 0.000 0.260 96 G C 0.283 175.296 174.900 0.189 0.000 0.977 96 G CA 0.658 45.806 45.100 0.080 0.000 0.641 96 G HN 0.481 nan 8.290 nan 0.000 0.533 97 K N 0.431 120.920 120.400 0.150 0.000 2.211 97 K HA 0.537 4.852 4.320 -0.008 0.000 0.275 97 K C 0.340 176.961 176.600 0.035 0.000 1.024 97 K CA -0.678 55.667 56.287 0.096 0.000 0.887 97 K CB 1.455 33.972 32.500 0.029 0.000 1.084 97 K HN 0.229 nan 8.250 nan 0.000 0.463 98 M N 4.394 123.939 119.600 -0.091 0.000 2.184 98 M HA -0.013 4.463 4.480 -0.008 0.000 0.351 98 M C 0.800 176.973 176.300 -0.211 0.000 1.395 98 M CA -0.078 54.950 55.300 -0.454 0.000 1.117 98 M CB 0.944 33.197 32.600 -0.579 0.000 1.708 98 M HN 0.499 nan 8.290 nan 0.000 0.468 99 V N 4.868 124.671 119.914 -0.185 0.000 2.343 99 V HA -0.308 3.808 4.120 -0.008 0.000 0.247 99 V C 1.638 177.737 176.094 0.007 0.000 1.051 99 V CA 2.231 64.510 62.300 -0.036 0.000 1.036 99 V CB -1.107 30.698 31.823 -0.030 0.000 0.654 99 V HN 0.835 nan 8.190 nan 0.000 0.451 100 N N 0.493 119.166 118.700 -0.045 0.000 2.094 100 N HA -0.226 4.509 4.740 -0.008 0.000 0.191 100 N C 1.858 177.374 175.510 0.010 0.000 1.023 100 N CA 1.791 54.847 53.050 0.011 0.000 0.857 100 N CB -0.355 38.180 38.487 0.081 0.000 1.013 100 N HN 0.678 nan 8.380 nan 0.000 0.426 101 E N 0.283 120.465 120.200 -0.030 0.000 2.072 101 E HA -0.055 4.291 4.350 -0.008 0.000 0.191 101 E C 1.867 178.473 176.600 0.009 0.000 0.985 101 E CA 0.904 57.289 56.400 -0.025 0.000 0.801 101 E CB -0.094 29.561 29.700 -0.074 0.000 0.750 101 E HN 0.370 nan 8.360 nan 0.000 0.452 102 A N 1.101 123.953 122.820 0.052 0.000 1.908 102 A HA -0.163 4.152 4.320 -0.008 0.000 0.218 102 A C 2.189 179.790 177.584 0.028 0.000 1.181 102 A CA 1.143 53.269 52.037 0.149 0.000 0.627 102 A CB -0.662 18.527 19.000 0.315 0.000 0.818 102 A HN 0.309 nan 8.150 nan 0.000 0.445 103 L N -0.665 120.549 121.223 -0.015 0.000 2.046 103 L HA -0.160 4.176 4.340 -0.008 0.000 0.208 103 L C 2.518 179.276 176.870 -0.187 0.000 1.077 103 L CA 1.110 55.804 54.840 -0.243 0.000 0.747 103 L CB -0.450 41.549 42.059 -0.100 0.000 0.896 103 L HN 0.256 nan 8.230 nan 0.000 0.432 104 V N -0.390 119.487 119.914 -0.062 0.000 2.427 104 V HA -0.234 3.881 4.120 -0.008 0.000 0.248 104 V C 2.604 178.702 176.094 0.007 0.000 1.051 104 V CA 1.609 63.909 62.300 -0.000 0.000 1.048 104 V CB -0.591 31.257 31.823 0.041 0.000 0.666 104 V HN 0.399 nan 8.190 nan 0.000 0.456 105 R N 0.545 121.034 120.500 -0.018 0.000 2.120 105 R HA -0.112 4.224 4.340 -0.008 0.000 0.234 105 R C 2.036 178.317 176.300 -0.032 0.000 1.123 105 R CA 1.417 57.511 56.100 -0.008 0.000 0.975 105 R CB -0.429 29.874 30.300 0.005 0.000 0.866 105 R HN 0.424 nan 8.270 nan 0.000 0.446 106 Q N -0.557 119.171 119.800 -0.121 0.000 2.403 106 Q HA 0.179 4.514 4.340 -0.008 0.000 0.203 106 Q C 0.626 176.520 176.000 -0.177 0.000 0.932 106 Q CA 0.823 56.514 55.803 -0.186 0.000 0.945 106 Q CB 0.486 28.964 28.738 -0.433 0.000 1.045 106 Q HN 0.596 nan 8.270 nan 0.000 0.511 107 G N 1.211 109.957 108.800 -0.090 0.000 2.179 107 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.257 107 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.257 107 G C 0.650 175.341 174.900 -0.349 0.000 1.010 107 G CA 0.547 45.591 45.100 -0.094 0.000 0.736 107 G HN 0.414 nan 8.290 nan 0.000 0.513 108 L N -1.600 119.429 121.223 -0.323 0.000 2.477 108 L HA 0.347 4.683 4.340 -0.008 0.000 0.220 108 L C 1.436 178.179 176.870 -0.213 0.000 1.106 108 L CA 0.366 55.012 54.840 -0.325 0.000 0.851 108 L CB -0.015 41.827 42.059 -0.362 0.000 0.994 108 L HN 0.096 nan 8.230 nan 0.000 0.462 109 R N 0.673 121.071 120.500 -0.170 0.000 2.698 109 R HA 0.372 4.708 4.340 -0.008 0.000 0.275 109 R C -0.875 175.398 176.300 -0.044 0.000 1.001 109 R CA -0.672 55.368 56.100 -0.101 0.000 0.896 109 R CB 2.054 32.321 30.300 -0.055 0.000 1.218 109 R HN -0.001 nan 8.270 nan 0.000 0.462 110 K N -0.247 120.140 120.400 -0.022 0.000 2.106 110 K HA 0.502 4.817 4.320 -0.008 0.000 0.246 110 K C -0.260 176.412 176.600 0.119 0.000 0.987 110 K CA -0.802 55.558 56.287 0.122 0.000 0.904 110 K CB 0.861 33.432 32.500 0.118 0.000 1.071 110 K HN 0.119 nan 8.250 nan 0.000 0.453 111 V N 1.456 121.466 119.914 0.161 0.000 2.572 111 V HA 0.221 4.336 4.120 -0.008 0.000 0.291 111 V C 0.454 176.622 176.094 0.123 0.000 1.039 111 V CA -0.235 62.139 62.300 0.124 0.000 1.055 111 V CB 0.520 32.411 31.823 0.114 0.000 0.969 111 V HN 0.915 nan 8.190 nan 0.000 0.482 112 A N 4.467 127.355 122.820 0.113 0.000 2.271 112 A HA 0.563 4.879 4.320 -0.008 0.000 0.288 112 A C -0.497 177.190 177.584 0.171 0.000 1.094 112 A CA -0.515 51.603 52.037 0.135 0.000 0.828 112 A CB 0.212 19.281 19.000 0.114 0.000 1.091 112 A HN 0.786 nan 8.150 nan 0.000 0.493 113 Y N 1.070 121.413 120.300 0.071 0.000 2.683 113 Y HA 0.213 4.758 4.550 -0.008 0.000 0.340 113 Y C 0.482 176.441 175.900 0.100 0.000 1.245 113 Y CA 0.668 58.815 58.100 0.079 0.000 1.485 113 Y CB 0.407 38.912 38.460 0.075 0.000 1.328 113 Y HN 0.420 nan 8.280 nan 0.000 0.603 114 V N 7.493 127.244 119.914 -0.273 0.000 2.572 114 V HA -0.111 4.004 4.120 -0.008 0.000 0.291 114 V C -0.547 175.601 176.094 0.090 0.000 1.039 114 V CA -0.035 62.203 62.300 -0.104 0.000 1.055 114 V CB -0.222 31.485 31.823 -0.192 0.000 0.969 114 V HN 0.644 nan 8.190 nan 0.000 0.482 115 Y N 5.300 125.632 120.300 0.054 0.000 2.342 115 Y HA 0.364 4.909 4.550 -0.008 0.000 0.338 115 Y C 0.849 176.777 175.900 0.046 0.000 0.965 115 Y CA -1.400 56.756 58.100 0.093 0.000 1.159 115 Y CB 0.559 39.072 38.460 0.089 0.000 1.157 115 Y HN 0.751 nan 8.280 nan 0.000 0.486 116 K N 5.042 125.184 120.400 -0.430 0.000 3.311 116 K HA -0.248 4.067 4.320 -0.008 0.000 0.270 116 K C 0.877 177.383 176.600 -0.157 0.000 0.927 116 K CA 0.950 57.007 56.287 -0.383 0.000 0.706 116 K CB -1.695 30.421 32.500 -0.640 0.000 1.418 116 K HN 1.281 nan 8.250 nan 0.000 0.459 117 G N 0.074 108.820 108.800 -0.090 0.000 2.179 117 G HA2 -0.296 3.660 3.960 -0.008 0.000 0.260 117 G HA3 -0.296 3.660 3.960 -0.008 0.000 0.260 117 G C -0.125 174.774 174.900 -0.002 0.000 0.977 117 G CA 0.142 45.216 45.100 -0.043 0.000 0.641 117 G HN 0.472 nan 8.290 nan 0.000 0.533 118 N N 1.461 120.174 118.700 0.022 0.000 2.968 118 N HA 0.218 4.953 4.740 -0.008 0.000 0.271 118 N C 0.807 176.368 175.510 0.085 0.000 1.174 118 N CA 0.539 53.627 53.050 0.063 0.000 1.096 118 N CB 0.407 38.938 38.487 0.072 0.000 1.403 118 N HN 0.718 nan 8.380 nan 0.000 0.522 119 N N -1.346 117.397 118.700 0.071 0.000 2.194 119 N HA 0.032 4.767 4.740 -0.008 0.000 0.231 119 N C 0.783 176.325 175.510 0.052 0.000 1.247 119 N CA -0.266 52.823 53.050 0.064 0.000 0.884 119 N CB -0.032 38.460 38.487 0.008 0.000 1.146 119 N HN -0.128 nan 8.380 nan 0.000 0.516 120 T N 0.035 114.609 114.554 0.033 0.000 2.684 120 T HA -0.125 4.220 4.350 -0.008 0.000 0.267 120 T C 0.617 175.190 174.700 -0.212 0.000 1.036 120 T CA 1.419 63.432 62.100 -0.143 0.000 1.148 120 T CB -0.281 68.414 68.868 -0.289 0.000 0.863 120 T HN 0.422 nan 8.240 nan 0.000 0.436 121 H N 0.356 119.424 119.070 -0.002 0.000 2.520 121 H HA 0.301 4.853 4.556 -0.007 0.000 0.284 121 H C 1.913 177.243 175.328 0.003 0.000 1.037 121 H CA -0.084 55.896 56.048 -0.113 0.000 1.168 121 H CB -0.040 29.454 29.762 -0.446 0.000 1.497 121 H HN 0.556 nan 8.280 nan 0.000 0.547 122 E N 1.035 121.315 120.200 0.132 0.000 2.070 122 E HA -0.209 4.136 4.350 -0.008 0.000 0.197 122 E C 1.354 177.994 176.600 0.066 0.000 1.004 122 E CA 1.148 57.608 56.400 0.099 0.000 0.805 122 E CB 0.439 30.176 29.700 0.061 0.000 0.744 122 E HN 0.247 nan 8.360 nan 0.000 0.451 123 Q N 0.225 120.054 119.800 0.049 0.000 2.119 123 Q HA -0.131 4.205 4.340 -0.008 0.000 0.201 123 Q C 2.272 178.289 176.000 0.028 0.000 0.972 123 Q CA 0.621 56.443 55.803 0.031 0.000 0.847 123 Q CB -0.467 28.283 28.738 0.020 0.000 0.903 123 Q HN 0.308 nan 8.270 nan 0.000 0.433 124 L N 0.561 121.809 121.223 0.041 0.000 2.012 124 L HA -0.163 4.172 4.340 -0.008 0.000 0.210 124 L C 2.068 178.942 176.870 0.007 0.000 1.073 124 L CA 1.637 56.485 54.840 0.014 0.000 0.748 124 L CB -0.749 41.306 42.059 -0.007 0.000 0.891 124 L HN 0.158 nan 8.230 nan 0.000 0.431 125 L N -1.196 120.046 121.223 0.033 0.000 2.093 125 L HA -0.136 4.200 4.340 -0.008 0.000 0.208 125 L C 2.724 179.614 176.870 0.034 0.000 1.085 125 L CA 0.611 55.474 54.840 0.039 0.000 0.755 125 L CB -0.653 41.454 42.059 0.080 0.000 0.904 125 L HN 0.200 nan 8.230 nan 0.000 0.435 126 R N 0.614 121.133 120.500 0.031 0.000 2.105 126 R HA -0.188 4.147 4.340 -0.008 0.000 0.239 126 R C 2.157 178.447 176.300 -0.017 0.000 1.135 126 R CA 1.279 57.385 56.100 0.011 0.000 0.967 126 R CB -0.472 29.833 30.300 0.008 0.000 0.861 126 R HN 0.370 nan 8.270 nan 0.000 0.442 127 K N 0.498 120.890 120.400 -0.014 0.000 2.026 127 K HA -0.074 4.242 4.320 -0.008 0.000 0.208 127 K C 2.013 178.593 176.600 -0.033 0.000 1.048 127 K CA 1.460 57.731 56.287 -0.027 0.000 0.929 127 K CB -0.145 32.343 32.500 -0.019 0.000 0.713 127 K HN 0.100 nan 8.250 nan 0.000 0.439 128 A N 1.219 124.027 122.820 -0.019 0.000 1.908 128 A HA -0.246 4.069 4.320 -0.008 0.000 0.218 128 A C 2.094 179.667 177.584 -0.017 0.000 1.181 128 A CA 1.947 53.975 52.037 -0.014 0.000 0.627 128 A CB -0.678 18.321 19.000 -0.001 0.000 0.818 128 A HN 0.614 nan 8.150 nan 0.000 0.445 129 E N -0.219 119.974 120.200 -0.011 0.000 2.077 129 E HA -0.123 4.222 4.350 -0.008 0.000 0.193 129 E C 2.195 178.674 176.600 -0.201 0.000 0.989 129 E CA 0.969 57.354 56.400 -0.024 0.000 0.800 129 E CB -0.267 29.453 29.700 0.034 0.000 0.746 129 E HN 0.530 nan 8.360 nan 0.000 0.452 130 A N 0.830 123.546 122.820 -0.173 0.000 1.917 130 A HA -0.283 4.032 4.320 -0.008 0.000 0.219 130 A C 2.126 179.594 177.584 -0.193 0.000 1.182 130 A CA 1.988 53.901 52.037 -0.207 0.000 0.633 130 A CB -0.645 18.278 19.000 -0.129 0.000 0.819 130 A HN 0.285 nan 8.150 nan 0.000 0.448 131 Q N -0.541 119.185 119.800 -0.124 0.000 2.123 131 Q HA 0.097 4.432 4.340 -0.008 0.000 0.199 131 Q C 2.068 178.016 176.000 -0.087 0.000 0.966 131 Q CA 1.850 57.599 55.803 -0.089 0.000 0.845 131 Q CB -0.614 28.094 28.738 -0.050 0.000 0.907 131 Q HN 0.558 nan 8.270 nan 0.000 0.439 132 A N 0.369 123.142 122.820 -0.078 0.000 1.972 132 A HA -0.183 4.133 4.320 -0.008 0.000 0.219 132 A C 2.042 179.575 177.584 -0.085 0.000 1.169 132 A CA 1.653 53.690 52.037 -0.001 0.000 0.635 132 A CB -0.467 18.622 19.000 0.148 0.000 0.810 132 A HN 0.338 nan 8.150 nan 0.000 0.446 133 K N -0.365 119.779 120.400 -0.426 0.000 2.116 133 K HA -0.072 4.243 4.320 -0.008 0.000 0.203 133 K C 2.144 178.600 176.600 -0.240 0.000 1.052 133 K CA 1.272 57.182 56.287 -0.628 0.000 0.952 133 K CB -0.144 31.734 32.500 -1.037 0.000 0.729 133 K HN 0.410 nan 8.250 nan 0.000 0.446 134 K N 0.939 121.227 120.400 -0.186 0.000 2.097 134 K HA -0.155 4.160 4.320 -0.008 0.000 0.206 134 K C 1.255 177.824 176.600 -0.051 0.000 1.049 134 K CA 1.559 57.785 56.287 -0.102 0.000 0.933 134 K CB 0.132 32.579 32.500 -0.088 0.000 0.717 134 K HN 0.199 nan 8.250 nan 0.000 0.442 135 E N 0.178 120.356 120.200 -0.037 0.000 2.489 135 E HA -0.020 4.325 4.350 -0.008 0.000 0.193 135 E C -0.395 176.221 176.600 0.026 0.000 1.057 135 E CA 0.006 56.403 56.400 -0.004 0.000 0.866 135 E CB 0.432 30.131 29.700 -0.001 0.000 0.916 135 E HN 0.096 nan 8.360 nan 0.000 0.500 136 K N 0.249 120.679 120.400 0.051 0.000 3.071 136 K HA -0.202 4.113 4.320 -0.008 0.000 0.265 136 K C -0.540 176.131 176.600 0.117 0.000 1.060 136 K CA 0.618 56.972 56.287 0.111 0.000 0.767 136 K CB -2.303 30.241 32.500 0.072 0.000 1.241 136 K HN 0.282 nan 8.250 nan 0.000 0.486 137 L N 1.157 122.460 121.223 0.133 0.000 2.367 137 L HA 0.085 4.421 4.340 -0.008 0.000 0.275 137 L C 1.686 178.511 176.870 -0.075 0.000 1.129 137 L CA -0.135 54.726 54.840 0.035 0.000 0.839 137 L CB 0.349 42.419 42.059 0.020 0.000 1.133 137 L HN 0.262 nan 8.230 nan 0.000 0.453 138 N N 2.387 120.953 118.700 -0.224 0.000 1.938 138 N HA -0.367 4.368 4.740 -0.008 0.000 0.149 138 N C 1.236 176.392 175.510 -0.590 0.000 0.379 138 N CA 2.753 55.418 53.050 -0.641 0.000 1.362 138 N CB -0.740 37.122 38.487 -1.042 0.000 1.333 138 N HN 0.830 nan 8.380 nan 0.000 0.412 139 I N -2.744 117.370 120.570 -0.761 0.000 2.756 139 I HA -0.056 4.109 4.170 -0.008 0.000 0.262 139 I C 1.447 177.230 176.117 -0.558 0.000 1.225 139 I CA 1.365 62.311 61.300 -0.590 0.000 1.472 139 I CB -0.594 36.935 38.000 -0.785 0.000 1.094 139 I HN 0.343 nan 8.210 nan 0.000 0.454 140 W N 1.745 123.000 121.300 -0.074 0.000 3.330 140 W HA 0.207 4.861 4.660 -0.010 0.000 0.348 140 W C 2.511 179.020 176.519 -0.015 0.000 1.205 140 W CA 0.154 57.479 57.345 -0.034 0.000 1.841 140 W CB -0.023 29.409 29.460 -0.047 0.000 1.084 140 W HN 0.204 nan 8.180 nan 0.000 0.665 141 S N -0.141 115.633 115.700 0.124 0.000 2.453 141 S HA -0.123 4.342 4.470 -0.008 0.000 0.231 141 S C 1.241 175.902 174.600 0.102 0.000 1.005 141 S CA 0.956 59.219 58.200 0.104 0.000 0.949 141 S CB -0.167 63.082 63.200 0.081 0.000 0.774 141 S HN 0.394 nan 8.310 nan 0.000 0.510 142 E N 1.087 121.351 120.200 0.106 0.000 2.474 142 E HA 0.135 4.481 4.350 -0.008 0.000 0.195 142 E C -0.717 175.939 176.600 0.094 0.000 1.039 142 E CA -0.015 56.438 56.400 0.087 0.000 0.881 142 E CB 0.048 29.791 29.700 0.072 0.000 0.970 142 E HN 0.461 nan 8.360 nan 0.000 0.486 143 D N 0.000 120.476 120.400 0.126 0.000 6.856 143 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 143 D CA 0.000 54.072 54.000 0.119 0.000 0.868 143 D CB 0.000 40.845 40.800 0.075 0.000 0.688 143 D HN 0.000 nan 8.370 nan 0.000 0.683