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 3dmb_1_C DATA FIRST_RESID 4 DATA SEQUENCE PKELQDKFWK ALKSDRTVXL GXXXXXXXXA RPXTAQIEGD SGGPIWFFTS DATA SEQUENCE KDNALIAXLG QGRRVIGAFS SKGHDLFASI SGSLREDTDP AVVDRLWNPY DATA SEQUENCE VAAWYEGGKD DPKLALLRLD ADHAQIWLNG SSLLAGIKVL LG 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.321 177.300 0.035 0.000 1.155 4 P CA 0.000 63.107 63.100 0.011 0.000 0.800 4 P CB 0.000 31.704 31.700 0.007 0.000 0.726 5 K N 0.774 121.201 120.400 0.045 0.000 2.076 5 K HA 0.029 4.350 4.320 0.000 0.000 0.204 5 K C 1.812 178.462 176.600 0.083 0.000 1.051 5 K CA 1.592 57.921 56.287 0.069 0.000 0.949 5 K CB 0.163 32.697 32.500 0.056 0.000 0.726 5 K HN 0.414 nan 8.250 nan 0.000 0.443 6 E N 0.766 121.004 120.200 0.064 0.000 2.085 6 E HA -0.214 4.136 4.350 0.000 0.000 0.194 6 E C 1.958 178.606 176.600 0.079 0.000 0.994 6 E CA 0.999 57.439 56.400 0.067 0.000 0.801 6 E CB -0.122 29.608 29.700 0.049 0.000 0.743 6 E HN 0.064 nan 8.360 nan 0.000 0.453 7 L N 1.347 122.609 121.223 0.065 0.000 1.994 7 L HA -0.227 4.113 4.340 0.000 0.000 0.208 7 L C 2.462 179.388 176.870 0.093 0.000 1.071 7 L CA 1.910 56.787 54.840 0.062 0.000 0.745 7 L CB -0.544 41.528 42.059 0.021 0.000 0.892 7 L HN 0.069 nan 8.230 nan 0.000 0.431 8 Q N -0.919 118.943 119.800 0.105 0.000 2.096 8 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 8 Q C 1.747 177.918 176.000 0.285 0.000 0.982 8 Q CA 2.038 57.941 55.803 0.168 0.000 0.850 8 Q CB -0.088 28.774 28.738 0.207 0.000 0.901 8 Q HN 0.572 nan 8.270 nan 0.000 0.422 9 D N 0.212 120.770 120.400 0.262 0.000 2.117 9 D HA -0.170 4.470 4.640 0.000 0.000 0.197 9 D C 2.096 178.513 176.300 0.194 0.000 0.987 9 D CA 2.063 56.221 54.000 0.264 0.000 0.829 9 D CB -0.260 40.637 40.800 0.161 0.000 0.961 9 D HN 0.395 nan 8.370 nan 0.000 0.460 10 K N 0.990 121.478 120.400 0.147 0.000 2.063 10 K HA -0.181 4.139 4.320 0.000 0.000 0.208 10 K C 1.972 178.643 176.600 0.118 0.000 1.048 10 K CA 1.454 57.814 56.287 0.121 0.000 0.928 10 K CB -1.492 31.077 32.500 0.114 0.000 0.713 10 K HN 0.260 nan 8.250 nan 0.000 0.442 11 F N -0.294 119.628 119.950 -0.047 0.000 2.102 11 F HA -0.065 4.463 4.527 0.000 0.000 0.298 11 F C 2.065 177.708 175.800 -0.262 0.000 1.105 11 F CA 1.578 59.464 58.000 -0.190 0.000 1.239 11 F CB -0.510 38.274 39.000 -0.360 0.000 0.991 11 F HN 0.376 nan 8.300 nan 0.000 0.474 12 W N 1.090 122.104 121.300 -0.477 0.000 2.358 12 W HA -0.126 4.534 4.660 0.000 0.000 0.303 12 W C 2.706 179.016 176.519 -0.348 0.000 1.208 12 W CA 1.449 58.465 57.345 -0.548 0.000 1.274 12 W CB -0.527 28.789 29.460 -0.240 0.000 1.138 12 W HN -0.028 nan 8.180 nan 0.000 0.515 13 K N 0.677 121.101 120.400 0.040 0.000 2.032 13 K HA -0.199 4.121 4.320 0.000 0.000 0.209 13 K C 2.198 178.801 176.600 0.004 0.000 1.048 13 K CA 1.794 58.101 56.287 0.034 0.000 0.927 13 K CB -0.426 32.110 32.500 0.059 0.000 0.712 13 K HN 0.074 nan 8.250 nan 0.000 0.441 14 A N 1.189 124.007 122.820 -0.004 0.000 1.877 14 A HA -0.153 4.167 4.320 0.000 0.000 0.216 14 A C 2.064 179.701 177.584 0.088 0.000 1.186 14 A CA 1.391 53.497 52.037 0.115 0.000 0.620 14 A CB -0.693 18.477 19.000 0.282 0.000 0.822 14 A HN 0.389 nan 8.150 nan 0.000 0.443 15 L N -0.161 120.819 121.223 -0.405 0.000 2.083 15 L HA -0.131 4.209 4.340 0.000 0.000 0.209 15 L C 2.280 179.055 176.870 -0.159 0.000 1.083 15 L CA 2.510 56.978 54.840 -0.620 0.000 0.752 15 L CB -0.484 40.926 42.059 -1.082 0.000 0.899 15 L HN 0.448 nan 8.230 nan 0.000 0.433 16 K N -1.184 119.164 120.400 -0.088 0.000 2.097 16 K HA -0.126 4.194 4.320 0.000 0.000 0.205 16 K C 2.118 178.744 176.600 0.044 0.000 1.050 16 K CA 1.422 57.711 56.287 0.003 0.000 0.938 16 K CB -0.021 32.490 32.500 0.017 0.000 0.718 16 K HN 0.595 nan 8.250 nan 0.000 0.442 17 S N -0.039 115.695 115.700 0.057 0.000 2.421 17 S HA -0.027 4.443 4.470 0.000 0.000 0.224 17 S C 1.228 175.887 174.600 0.099 0.000 1.035 17 S CA 0.768 59.010 58.200 0.071 0.000 0.953 17 S CB 0.062 63.299 63.200 0.061 0.000 0.810 17 S HN 0.227 nan 8.310 nan 0.000 0.497 18 D N 1.037 121.534 120.400 0.162 0.000 2.338 18 D HA 0.241 4.881 4.640 0.000 0.000 0.208 18 D C 1.274 177.719 176.300 0.242 0.000 0.997 18 D CA 0.334 54.450 54.000 0.193 0.000 0.880 18 D CB -0.093 40.838 40.800 0.218 0.000 0.980 18 D HN 0.371 nan 8.370 nan 0.000 0.509 19 R N -0.810 119.861 120.500 0.285 0.000 3.702 19 R HA -0.148 4.192 4.340 0.000 0.000 0.318 19 R C 0.148 176.640 176.300 0.319 0.000 0.704 19 R CA 1.667 57.911 56.100 0.240 0.000 1.693 19 R CB -2.366 28.046 30.300 0.186 0.000 1.795 19 R HN 0.152 nan 8.270 nan 0.000 0.489 20 T N 2.659 117.402 114.554 0.315 0.000 2.799 20 T HA 0.422 4.773 4.350 0.000 0.000 0.296 20 T C 0.399 175.326 174.700 0.378 0.000 0.947 20 T CA -0.068 62.197 62.100 0.275 0.000 1.141 20 T CB 1.384 70.342 68.868 0.150 0.000 0.891 20 T HN 0.075 nan 8.240 nan 0.000 0.533 34 R N 1.688 122.166 120.500 -0.038 0.000 2.687 34 R HA 0.707 5.047 4.340 0.000 0.000 0.265 34 R C -3.425 172.856 176.300 -0.032 0.000 1.048 34 R CA -1.195 54.884 56.100 -0.034 0.000 0.884 34 R CB 0.316 30.592 30.300 -0.040 0.000 1.258 34 R HN 0.396 nan 8.270 nan 0.000 0.469 38 A N 3.241 126.171 122.820 0.183 0.000 2.371 38 A HA 0.743 5.063 4.320 0.000 0.000 0.257 38 A C -0.011 177.537 177.584 -0.060 0.000 1.089 38 A CA -0.299 51.577 52.037 -0.268 0.000 0.794 38 A CB 0.570 19.453 19.000 -0.195 0.000 1.029 38 A HN 0.730 nan 8.150 nan 0.000 0.488 39 Q N 0.136 119.879 119.800 -0.095 0.000 2.331 39 Q HA 0.602 4.943 4.340 0.000 0.000 0.272 39 Q C -1.155 174.936 176.000 0.152 0.000 1.062 39 Q CA -0.366 55.497 55.803 0.101 0.000 0.806 39 Q CB 2.449 31.322 28.738 0.226 0.000 1.312 39 Q HN 0.794 nan 8.270 nan 0.000 0.431 40 I N -1.891 118.762 120.570 0.137 0.000 2.647 40 I HA 0.598 4.768 4.170 0.000 0.000 0.295 40 I C -0.716 175.466 176.117 0.107 0.000 1.078 40 I CA -1.012 60.374 61.300 0.145 0.000 1.048 40 I CB 2.277 40.283 38.000 0.011 0.000 1.239 40 I HN 0.500 nan 8.210 nan 0.000 0.421 41 E N 3.592 123.868 120.200 0.127 0.000 2.259 41 E HA 0.564 4.915 4.350 0.000 0.000 0.281 41 E C 0.326 176.916 176.600 -0.016 0.000 1.027 41 E CA 0.458 56.890 56.400 0.054 0.000 0.838 41 E CB 1.121 30.866 29.700 0.075 0.000 1.066 41 E HN 1.103 nan 8.360 nan 0.000 0.401 42 G N 3.868 112.651 108.800 -0.029 0.000 2.760 42 G HA2 -0.252 3.709 3.960 0.000 0.000 0.246 42 G HA3 -0.252 3.709 3.960 0.000 0.000 0.246 42 G C 0.235 175.088 174.900 -0.079 0.000 1.359 42 G CA -0.165 44.900 45.100 -0.058 0.000 0.861 42 G HN 0.670 nan 8.290 nan 0.000 0.541 43 D N -0.411 119.937 120.400 -0.086 0.000 2.085 43 D HA 0.080 4.720 4.640 0.000 0.000 0.199 43 D C 1.627 177.833 176.300 -0.157 0.000 0.981 43 D CA 1.844 55.799 54.000 -0.076 0.000 0.834 43 D CB 0.025 40.799 40.800 -0.044 0.000 0.992 43 D HN 0.481 nan 8.370 nan 0.000 0.457 44 S N -1.457 114.073 115.700 -0.284 0.000 2.704 44 S HA 0.554 5.025 4.470 0.000 0.000 0.305 44 S C -0.107 173.933 174.600 -0.933 0.000 1.107 44 S CA 0.197 58.017 58.200 -0.634 0.000 0.993 44 S CB 1.532 64.523 63.200 -0.349 0.000 1.110 44 S HN 0.479 nan 8.310 nan 0.000 0.534 45 G N 0.515 108.278 108.800 -1.730 0.000 2.755 45 G HA2 0.164 4.125 3.960 0.000 0.000 0.686 45 G HA3 0.164 4.125 3.960 0.000 0.000 0.686 45 G C 0.196 174.401 174.900 -1.159 0.000 1.427 45 G CA -0.372 44.003 45.100 -1.209 0.000 0.873 45 G HN 1.178 nan 8.290 nan 0.000 0.580 46 G N 0.760 109.238 108.800 -0.537 0.000 2.525 46 G HA2 0.834 4.795 3.960 0.000 0.000 0.287 46 G HA3 0.834 4.795 3.960 0.000 0.000 0.287 46 G C -1.393 173.394 174.900 -0.189 0.000 1.350 46 G CA -0.136 44.831 45.100 -0.222 0.000 1.039 46 G HN 0.878 nan 8.290 nan 0.000 0.513 47 P HA 0.308 nan 4.420 nan 0.000 0.274 47 P C -0.672 176.305 177.300 -0.538 0.000 1.237 47 P CA -0.162 62.691 63.100 -0.410 0.000 0.793 47 P CB 1.263 32.536 31.700 -0.712 0.000 0.977 48 I N 1.331 121.650 120.570 -0.417 0.000 2.315 48 I HA 0.229 4.400 4.170 0.000 0.000 0.291 48 I C -0.136 175.630 176.117 -0.585 0.000 1.006 48 I CA -0.500 60.592 61.300 -0.347 0.000 1.265 48 I CB 0.407 38.348 38.000 -0.098 0.000 1.387 48 I HN 0.286 nan 8.210 nan 0.000 0.475 49 W N 6.228 127.314 121.300 -0.356 0.000 2.496 49 W HA 0.557 5.217 4.660 0.000 0.000 0.327 49 W C -0.867 175.307 176.519 -0.576 0.000 1.086 49 W CA -0.439 56.714 57.345 -0.320 0.000 1.222 49 W CB 0.895 30.218 29.460 -0.229 0.000 1.304 49 W HN 0.163 nan 8.180 nan 0.000 0.547 50 F N 2.659 122.736 119.950 0.212 0.000 2.553 50 F HA 0.370 4.897 4.527 0.000 0.000 0.335 50 F C -0.593 175.307 175.800 0.166 0.000 1.148 50 F CA -1.018 57.096 58.000 0.190 0.000 0.963 50 F CB 0.484 39.564 39.000 0.133 0.000 1.217 50 F HN 0.026 nan 8.300 nan 0.000 0.441 51 F N 1.941 122.160 119.950 0.449 0.000 2.456 51 F HA 0.475 5.002 4.527 0.000 0.000 0.358 51 F C 0.855 176.872 175.800 0.361 0.000 1.095 51 F CA 0.430 58.713 58.000 0.471 0.000 1.216 51 F CB 1.160 40.569 39.000 0.682 0.000 1.125 51 F HN 0.497 nan 8.300 nan 0.000 0.549 52 T N 0.979 115.858 114.554 0.543 0.000 2.587 52 T HA 0.605 4.956 4.350 0.000 0.000 0.282 52 T C -0.974 173.961 174.700 0.392 0.000 1.018 52 T CA -0.386 61.913 62.100 0.332 0.000 1.120 52 T CB 0.832 69.822 68.868 0.204 0.000 1.538 52 T HN 0.557 nan 8.240 nan 0.000 0.480 53 S N 0.387 116.235 115.700 0.247 0.000 2.566 53 S HA 0.555 5.025 4.470 0.000 0.000 0.298 53 S C 0.698 175.397 174.600 0.165 0.000 1.083 53 S CA -0.894 57.451 58.200 0.241 0.000 0.978 53 S CB 1.802 65.110 63.200 0.180 0.000 1.073 53 S HN 0.635 nan 8.310 nan 0.000 0.491 54 K N 1.279 121.770 120.400 0.151 0.000 2.152 54 K HA -0.142 4.178 4.320 0.000 0.000 0.206 54 K C 1.085 177.733 176.600 0.080 0.000 1.048 54 K CA 2.035 58.386 56.287 0.106 0.000 0.933 54 K CB -0.747 31.809 32.500 0.094 0.000 0.721 54 K HN 0.942 nan 8.250 nan 0.000 0.447 55 D N -0.116 120.331 120.400 0.078 0.000 2.363 55 D HA -0.088 4.552 4.640 0.000 0.000 0.226 55 D C 0.590 176.917 176.300 0.045 0.000 1.020 55 D CA -0.144 53.890 54.000 0.056 0.000 0.892 55 D CB -0.328 40.503 40.800 0.051 0.000 0.900 55 D HN -0.096 nan 8.370 nan 0.000 0.531 56 N N 0.499 119.231 118.700 0.053 0.000 2.454 56 N HA 0.067 4.807 4.740 0.000 0.000 0.254 56 N C 1.167 176.692 175.510 0.026 0.000 1.228 56 N CA 0.517 53.589 53.050 0.037 0.000 0.900 56 N CB 1.286 39.801 38.487 0.047 0.000 1.089 56 N HN 0.119 nan 8.380 nan 0.000 0.449 57 A N 4.562 127.389 122.820 0.012 0.000 1.877 57 A HA -0.117 4.203 4.320 0.000 0.000 0.216 57 A C 2.310 179.897 177.584 0.005 0.000 1.186 57 A CA 1.155 53.196 52.037 0.007 0.000 0.620 57 A CB -0.739 18.261 19.000 -0.001 0.000 0.822 57 A HN 0.769 nan 8.150 nan 0.000 0.443 58 L N -0.383 120.839 121.223 -0.002 0.000 2.129 58 L HA -0.242 4.098 4.340 0.000 0.000 0.212 58 L C 2.457 179.330 176.870 0.006 0.000 1.087 58 L CA 1.238 56.074 54.840 -0.007 0.000 0.757 58 L CB -0.658 41.385 42.059 -0.026 0.000 0.896 58 L HN 0.422 nan 8.230 nan 0.000 0.434 59 I N -0.212 120.370 120.570 0.020 0.000 2.127 59 I HA -0.253 3.917 4.170 0.000 0.000 0.241 59 I C 1.881 178.012 176.117 0.025 0.000 1.075 59 I CA 0.749 62.068 61.300 0.031 0.000 1.334 59 I CB -0.502 37.526 38.000 0.046 0.000 1.040 59 I HN 0.225 nan 8.210 nan 0.000 0.405 63 G N 1.881 110.689 108.800 0.014 0.000 2.602 63 G HA2 -0.473 3.487 3.960 0.000 0.000 0.310 63 G HA3 -0.473 3.487 3.960 0.000 0.000 0.310 63 G C 0.739 175.649 174.900 0.017 0.000 1.183 63 G CA 1.206 46.316 45.100 0.015 0.000 0.979 63 G HN 0.557 nan 8.290 nan 0.000 0.545 64 Q N 0.441 120.250 119.800 0.014 0.000 2.170 64 Q HA 0.365 4.706 4.340 0.000 0.000 0.203 64 Q C 1.301 177.309 176.000 0.013 0.000 0.976 64 Q CA 1.775 57.586 55.803 0.014 0.000 0.858 64 Q CB -0.075 28.670 28.738 0.012 0.000 0.907 64 Q HN 2.451 nan 8.270 nan 0.000 0.433 65 G N -0.705 108.101 108.800 0.010 0.000 2.380 65 G HA2 0.129 4.089 3.960 0.000 0.000 0.250 65 G HA3 0.129 4.089 3.960 0.000 0.000 0.250 65 G C -1.281 173.620 174.900 0.002 0.000 1.578 65 G CA -0.798 44.306 45.100 0.006 0.000 0.974 65 G HN 0.136 nan 8.290 nan 0.000 0.680 66 R N 1.028 121.527 120.500 -0.002 0.000 2.758 66 R HA 0.762 5.102 4.340 0.000 0.000 0.265 66 R C 0.290 176.583 176.300 -0.011 0.000 1.016 66 R CA -1.073 55.023 56.100 -0.006 0.000 1.040 66 R CB 1.381 31.677 30.300 -0.007 0.000 1.152 66 R HN 0.698 nan 8.270 nan 0.000 0.503 67 R N 1.186 121.679 120.500 -0.011 0.000 2.347 67 R HA 0.337 4.677 4.340 0.000 0.000 0.304 67 R C 0.033 176.320 176.300 -0.023 0.000 1.072 67 R CA -0.167 55.924 56.100 -0.016 0.000 0.980 67 R CB 0.448 30.743 30.300 -0.008 0.000 0.986 67 R HN 0.541 nan 8.270 nan 0.000 0.448 68 V N 0.636 120.531 119.914 -0.032 0.000 2.914 68 V HA 0.615 4.735 4.120 0.000 0.000 0.314 68 V C -0.269 175.804 176.094 -0.035 0.000 1.084 68 V CA -1.089 61.189 62.300 -0.036 0.000 0.963 68 V CB 2.815 34.608 31.823 -0.049 0.000 1.025 68 V HN 0.403 nan 8.190 nan 0.000 0.432 69 I N 2.672 123.226 120.570 -0.026 0.000 2.406 69 I HA 0.711 4.881 4.170 0.000 0.000 0.290 69 I C 0.576 176.694 176.117 0.002 0.000 0.999 69 I CA -0.007 61.286 61.300 -0.012 0.000 1.124 69 I CB 1.411 39.411 38.000 -0.001 0.000 1.289 69 I HN 1.035 nan 8.210 nan 0.000 0.441 70 G N 4.658 113.475 108.800 0.028 0.000 2.416 70 G HA2 0.674 4.634 3.960 0.000 0.000 0.324 70 G HA3 0.674 4.634 3.960 0.000 0.000 0.324 70 G C -0.850 174.120 174.900 0.115 0.000 1.194 70 G CA -0.448 44.695 45.100 0.071 0.000 0.922 70 G HN 0.696 nan 8.290 nan 0.000 0.467 71 A N 2.035 124.932 122.820 0.128 0.000 2.258 71 A HA 0.726 5.046 4.320 0.000 0.000 0.316 71 A C -1.375 176.347 177.584 0.230 0.000 1.279 71 A CA -0.603 51.524 52.037 0.149 0.000 0.876 71 A CB 0.621 19.666 19.000 0.076 0.000 1.170 71 A HN 0.818 nan 8.150 nan 0.000 0.520 72 F N 3.060 123.088 119.950 0.130 0.000 2.532 72 F HA 0.707 5.235 4.527 0.000 0.000 0.321 72 F C 0.117 175.975 175.800 0.097 0.000 1.089 72 F CA -0.188 57.894 58.000 0.137 0.000 0.926 72 F CB 2.231 41.361 39.000 0.218 0.000 1.168 72 F HN 0.594 nan 8.300 nan 0.000 0.459 73 S N 2.920 117.999 115.700 -1.035 0.000 2.541 73 S HA 0.649 5.119 4.470 0.000 0.000 0.280 73 S C -0.767 173.045 174.600 -1.314 0.000 1.112 73 S CA -0.515 57.055 58.200 -1.050 0.000 0.925 73 S CB 1.099 63.796 63.200 -0.838 0.000 1.067 73 S HN 0.961 nan 8.310 nan 0.000 0.479 74 S N 1.955 117.190 115.700 -0.775 0.000 2.589 74 S HA 0.266 4.736 4.470 0.000 0.000 0.265 74 S C 1.018 175.481 174.600 -0.229 0.000 1.342 74 S CA -0.583 57.414 58.200 -0.339 0.000 1.005 74 S CB 0.582 63.725 63.200 -0.096 0.000 0.909 74 S HN 0.889 nan 8.310 nan 0.000 0.555 75 K N 1.311 121.648 120.400 -0.106 0.000 2.026 75 K HA -0.077 4.243 4.320 0.000 0.000 0.208 75 K C 1.989 178.534 176.600 -0.091 0.000 1.048 75 K CA 1.352 57.591 56.287 -0.080 0.000 0.929 75 K CB -1.081 31.393 32.500 -0.043 0.000 0.713 75 K HN 0.869 nan 8.250 nan 0.000 0.439 76 G N -0.737 108.027 108.800 -0.061 0.000 2.776 76 G HA2 -0.155 3.806 3.960 0.000 0.000 0.209 76 G HA3 -0.155 3.806 3.960 0.000 0.000 0.209 76 G C -0.378 174.525 174.900 0.005 0.000 1.145 76 G CA 0.446 45.515 45.100 -0.051 0.000 0.791 76 G HN 0.697 nan 8.290 nan 0.000 0.530 77 H N -0.785 118.160 119.070 -0.209 0.000 2.899 77 H HA -0.205 4.352 4.556 0.001 0.000 0.282 77 H C 1.005 176.220 175.328 -0.188 0.000 1.198 77 H CA 0.547 56.401 56.048 -0.322 0.000 1.140 77 H CB -1.106 28.644 29.762 -0.021 0.000 1.317 77 H HN 0.774 nan 8.280 nan 0.000 0.375 78 D N 0.288 120.659 120.400 -0.050 0.000 2.349 78 D HA 0.220 4.860 4.640 0.000 0.000 0.215 78 D C 0.691 177.011 176.300 0.033 0.000 1.016 78 D CA 0.254 54.273 54.000 0.032 0.000 0.870 78 D CB 0.988 41.814 40.800 0.043 0.000 0.917 78 D HN 0.327 nan 8.370 nan 0.000 0.524 79 L N -0.199 120.955 121.223 -0.115 0.000 2.526 79 L HA 0.498 4.838 4.340 0.000 0.000 0.263 79 L C -1.889 174.828 176.870 -0.254 0.000 0.943 79 L CA -0.875 53.968 54.840 0.006 0.000 0.859 79 L CB 1.694 43.831 42.059 0.131 0.000 1.313 79 L HN -0.163 nan 8.230 nan 0.000 0.406 80 F N 3.428 123.478 119.950 0.165 0.000 2.532 80 F HA 0.871 5.399 4.527 0.000 0.000 0.321 80 F C 0.218 176.219 175.800 0.336 0.000 1.089 80 F CA -0.502 57.586 58.000 0.147 0.000 0.926 80 F CB 2.303 41.304 39.000 0.001 0.000 1.168 80 F HN 0.499 nan 8.300 nan 0.000 0.459 81 A N 1.369 124.486 122.820 0.494 0.000 2.455 81 A HA 0.643 4.963 4.320 0.000 0.000 0.300 81 A C -1.186 176.580 177.584 0.303 0.000 1.040 81 A CA -0.690 51.554 52.037 0.344 0.000 0.697 81 A CB 1.701 20.771 19.000 0.117 0.000 1.265 81 A HN 0.562 nan 8.150 nan 0.000 0.407 82 S N 2.200 118.068 115.700 0.280 0.000 2.448 82 S HA 0.639 5.110 4.470 0.000 0.000 0.320 82 S C -0.601 174.012 174.600 0.021 0.000 1.071 82 S CA -0.407 57.914 58.200 0.201 0.000 1.113 82 S CB -0.353 63.051 63.200 0.340 0.000 0.972 82 S HN 0.472 nan 8.310 nan 0.000 0.465 83 I N 4.741 125.312 120.570 0.000 0.000 2.339 83 I HA 0.344 4.514 4.170 0.000 0.000 0.290 83 I C 0.173 176.249 176.117 -0.069 0.000 0.994 83 I CA -0.460 60.796 61.300 -0.073 0.000 1.191 83 I CB 1.853 39.852 38.000 -0.002 0.000 1.343 83 I HN 0.633 nan 8.210 nan 0.000 0.458 84 S N 4.267 119.868 115.700 -0.164 0.000 2.472 84 S HA 0.964 5.434 4.470 0.000 0.000 0.303 84 S C -0.247 174.208 174.600 -0.242 0.000 1.099 84 S CA -0.569 57.496 58.200 -0.226 0.000 1.077 84 S CB 2.187 65.160 63.200 -0.378 0.000 1.031 84 S HN 0.929 nan 8.310 nan 0.000 0.487 85 G N 0.462 109.176 108.800 -0.144 0.000 2.490 85 G HA2 0.543 4.503 3.960 0.000 0.000 0.308 85 G HA3 0.543 4.503 3.960 0.000 0.000 0.308 85 G C -1.524 173.345 174.900 -0.052 0.000 1.286 85 G CA -0.512 44.533 45.100 -0.092 0.000 0.825 85 G HN 0.973 nan 8.290 nan 0.000 0.479 86 S N -0.661 115.021 115.700 -0.031 0.000 2.456 86 S HA 0.648 5.118 4.470 0.000 0.000 0.316 86 S C -1.079 173.512 174.600 -0.016 0.000 1.089 86 S CA -0.495 57.693 58.200 -0.021 0.000 1.101 86 S CB 0.947 64.138 63.200 -0.016 0.000 0.995 86 S HN 0.805 nan 8.310 nan 0.000 0.468 87 L N 6.635 127.850 121.223 -0.013 0.000 2.322 87 L HA 0.773 5.113 4.340 0.000 0.000 0.281 87 L C -0.269 176.602 176.870 0.001 0.000 1.014 87 L CA -0.093 54.744 54.840 -0.005 0.000 0.815 87 L CB 1.229 43.272 42.059 -0.025 0.000 1.247 87 L HN 0.872 nan 8.230 nan 0.000 0.421 88 R N 2.522 123.031 120.500 0.015 0.000 2.710 88 R HA 0.503 4.843 4.340 0.000 0.000 0.270 88 R C -1.179 175.153 176.300 0.054 0.000 1.021 88 R CA -0.896 55.219 56.100 0.026 0.000 0.889 88 R CB 1.171 31.483 30.300 0.020 0.000 1.243 88 R HN 0.570 nan 8.270 nan 0.000 0.464 89 E N 0.748 120.984 120.200 0.060 0.000 2.338 89 E HA 0.038 4.388 4.350 0.000 0.000 0.272 89 E C -1.068 175.589 176.600 0.095 0.000 1.029 89 E CA -0.084 56.366 56.400 0.083 0.000 0.872 89 E CB 0.842 30.585 29.700 0.072 0.000 1.015 89 E HN 0.595 nan 8.360 nan 0.000 0.417 90 D N 3.116 123.597 120.400 0.134 0.000 2.978 90 D HA 0.101 4.741 4.640 0.000 0.000 0.268 90 D C -1.389 174.998 176.300 0.145 0.000 1.252 90 D CA -0.341 53.754 54.000 0.158 0.000 0.771 90 D CB 0.389 41.330 40.800 0.235 0.000 1.361 90 D HN 0.199 nan 8.370 nan 0.000 0.558 91 T N 1.442 116.049 114.554 0.088 0.000 3.781 91 T HA 0.125 4.475 4.350 0.000 0.000 0.286 91 T C -0.301 174.415 174.700 0.028 0.000 1.277 91 T CA -0.360 61.771 62.100 0.052 0.000 1.136 91 T CB -0.043 68.859 68.868 0.056 0.000 1.202 91 T HN 0.182 nan 8.240 nan 0.000 0.884 92 D N 2.976 123.383 120.400 0.012 0.000 2.317 92 D HA 0.252 4.893 4.640 0.000 0.000 0.234 92 D C -1.613 174.662 176.300 -0.042 0.000 1.112 92 D CA -2.593 51.404 54.000 -0.005 0.000 0.840 92 D CB 1.997 42.803 40.800 0.010 0.000 1.078 92 D HN 0.043 nan 8.370 nan 0.000 0.486 93 P HA -0.149 nan 4.420 nan 0.000 0.216 93 P C 1.034 178.289 177.300 -0.075 0.000 1.150 93 P CA 1.517 64.580 63.100 -0.063 0.000 0.843 93 P CB 0.198 31.860 31.700 -0.064 0.000 0.787 94 A N -0.636 122.144 122.820 -0.066 0.000 1.892 94 A HA -0.199 4.121 4.320 0.000 0.000 0.218 94 A C 2.319 179.842 177.584 -0.102 0.000 1.188 94 A CA 2.283 54.278 52.037 -0.069 0.000 0.631 94 A CB -1.704 17.267 19.000 -0.048 0.000 0.822 94 A HN 0.083 nan 8.150 nan 0.000 0.447 95 V N -0.578 119.243 119.914 -0.156 0.000 2.379 95 V HA -0.177 3.943 4.120 0.000 0.000 0.245 95 V C 2.526 178.478 176.094 -0.236 0.000 1.044 95 V CA 1.645 63.759 62.300 -0.310 0.000 1.036 95 V CB -0.859 30.596 31.823 -0.613 0.000 0.664 95 V HN 0.349 nan 8.190 nan 0.000 0.453 96 V N 0.800 120.643 119.914 -0.118 0.000 2.380 96 V HA -0.301 3.820 4.120 0.000 0.000 0.251 96 V C 2.294 178.469 176.094 0.135 0.000 1.063 96 V CA 2.321 64.684 62.300 0.105 0.000 1.055 96 V CB -0.800 31.081 31.823 0.095 0.000 0.657 96 V HN 0.565 nan 8.190 nan 0.000 0.455 97 D N -0.220 120.173 120.400 -0.011 0.000 2.097 97 D HA -0.115 4.526 4.640 0.000 0.000 0.197 97 D C 2.408 178.730 176.300 0.037 0.000 0.984 97 D CA 1.157 55.140 54.000 -0.028 0.000 0.826 97 D CB -0.309 40.441 40.800 -0.083 0.000 0.973 97 D HN 0.391 nan 8.370 nan 0.000 0.460 98 R N 0.147 120.639 120.500 -0.013 0.000 2.073 98 R HA 0.011 4.351 4.340 0.000 0.000 0.234 98 R C 2.446 178.751 176.300 0.008 0.000 1.134 98 R CA 0.688 56.774 56.100 -0.023 0.000 0.952 98 R CB -0.374 29.879 30.300 -0.078 0.000 0.850 98 R HN 0.221 nan 8.270 nan 0.000 0.433 99 L N -0.494 120.741 121.223 0.019 0.000 2.376 99 L HA -0.030 4.310 4.340 0.000 0.000 0.219 99 L C 1.197 178.165 176.870 0.163 0.000 1.133 99 L CA -0.111 54.781 54.840 0.088 0.000 0.816 99 L CB -0.265 41.862 42.059 0.113 0.000 0.933 99 L HN 0.305 nan 8.230 nan 0.000 0.449 100 W N 3.401 124.684 121.300 -0.029 0.000 2.193 100 W HA 0.021 4.682 4.660 0.001 0.000 0.338 100 W C -0.086 176.333 176.519 -0.168 0.000 1.310 100 W CA 0.537 57.808 57.345 -0.123 0.000 1.243 100 W CB 0.564 29.957 29.460 -0.112 0.000 1.165 100 W HN 0.275 nan 8.180 nan 0.000 0.566 101 N N 2.824 121.089 118.700 -0.724 0.000 3.020 101 N HA 0.363 5.103 4.740 0.000 0.000 0.248 101 N C -2.662 172.359 175.510 -0.815 0.000 1.480 101 N CA -1.316 51.380 53.050 -0.591 0.000 0.874 101 N CB 1.181 39.374 38.487 -0.489 0.000 1.433 101 N HN -0.067 nan 8.380 nan 0.000 0.530 102 P HA -0.101 nan 4.420 nan 0.000 0.221 102 P C 0.346 177.336 177.300 -0.516 0.000 1.145 102 P CA 1.293 64.074 63.100 -0.532 0.000 0.795 102 P CB -0.080 31.354 31.700 -0.444 0.000 0.775 103 Y N -1.498 118.478 120.300 -0.541 0.000 2.206 103 Y HA -0.070 4.480 4.550 0.000 0.000 0.292 103 Y C 2.408 177.618 175.900 -1.150 0.000 1.123 103 Y CA 0.111 57.825 58.100 -0.643 0.000 1.142 103 Y CB -1.690 36.489 38.460 -0.469 0.000 1.006 103 Y HN -0.252 nan 8.280 nan 0.000 0.518 104 V N 0.375 119.604 119.914 -1.143 0.000 2.343 104 V HA -0.299 3.822 4.120 0.000 0.000 0.247 104 V C 2.609 177.920 176.094 -1.304 0.000 1.051 104 V CA 1.718 63.078 62.300 -1.566 0.000 1.036 104 V CB -1.482 29.472 31.823 -1.450 0.000 0.654 104 V HN 0.433 nan 8.190 nan 0.000 0.451 105 A N 0.194 122.220 122.820 -1.324 0.000 1.940 105 A HA -0.168 4.152 4.320 0.000 0.000 0.219 105 A C 2.395 179.814 177.584 -0.275 0.000 1.176 105 A CA 2.068 53.675 52.037 -0.717 0.000 0.631 105 A CB -0.749 18.012 19.000 -0.398 0.000 0.814 105 A HN 0.614 nan 8.150 nan 0.000 0.446 106 A N -1.467 121.111 122.820 -0.403 0.000 2.070 106 A HA -0.118 4.202 4.320 0.000 0.000 0.220 106 A C 1.736 179.256 177.584 -0.107 0.000 1.159 106 A CA 1.232 53.135 52.037 -0.223 0.000 0.656 106 A CB -0.684 18.185 19.000 -0.219 0.000 0.800 106 A HN 0.790 nan 8.150 nan 0.000 0.453 107 W N -1.825 119.321 121.300 -0.257 0.000 3.047 107 W HA 0.240 4.900 4.660 0.000 0.000 0.250 107 W C -0.591 175.566 176.519 -0.603 0.000 1.314 107 W CA -0.256 56.811 57.345 -0.463 0.000 1.540 107 W CB -0.778 28.270 29.460 -0.686 0.000 1.127 107 W HN 0.335 nan 8.180 nan 0.000 0.679 108 Y N 0.177 120.593 120.300 0.194 0.000 2.332 108 Y HA 0.414 4.965 4.550 0.000 0.000 0.326 108 Y C 1.427 177.419 175.900 0.153 0.000 0.978 108 Y CA -0.517 57.701 58.100 0.197 0.000 1.205 108 Y CB 0.230 38.853 38.460 0.272 0.000 1.131 108 Y HN -0.062 nan 8.280 nan 0.000 0.462 109 E N 1.936 122.279 120.200 0.238 0.000 2.160 109 E HA -0.123 4.228 4.350 0.000 0.000 0.195 109 E C 1.895 178.591 176.600 0.160 0.000 0.991 109 E CA 1.446 57.943 56.400 0.162 0.000 0.810 109 E CB -0.490 29.280 29.700 0.117 0.000 0.742 109 E HN 0.886 nan 8.360 nan 0.000 0.466 110 G N -1.043 107.870 108.800 0.188 0.000 3.284 110 G HA2 0.445 4.405 3.960 0.000 0.000 0.236 110 G HA3 0.445 4.405 3.960 0.000 0.000 0.236 110 G C 1.155 176.120 174.900 0.108 0.000 1.158 110 G CA 0.688 45.865 45.100 0.128 0.000 0.774 110 G HN 1.260 nan 8.290 nan 0.000 0.545 111 G N 0.999 109.921 108.800 0.204 0.000 2.575 111 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 111 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 111 G C 1.034 175.887 174.900 -0.078 0.000 1.264 111 G CA 0.421 45.625 45.100 0.172 0.000 0.935 111 G HN 0.370 nan 8.290 nan 0.000 0.568 112 K N 0.365 120.405 120.400 -0.599 0.000 2.147 112 K HA -0.036 4.284 4.320 0.000 0.000 0.205 112 K C 1.458 177.867 176.600 -0.317 0.000 1.049 112 K CA 1.565 57.421 56.287 -0.718 0.000 0.936 112 K CB -0.073 31.906 32.500 -0.867 0.000 0.722 112 K HN 0.460 nan 8.250 nan 0.000 0.446 113 D N 1.144 121.417 120.400 -0.210 0.000 2.328 113 D HA -0.052 4.588 4.640 0.000 0.000 0.221 113 D C 0.015 176.286 176.300 -0.049 0.000 1.072 113 D CA 0.272 54.203 54.000 -0.114 0.000 0.850 113 D CB -0.056 40.686 40.800 -0.096 0.000 0.922 113 D HN 0.126 nan 8.370 nan 0.000 0.516 114 D N 2.275 122.660 120.400 -0.025 0.000 2.520 114 D HA -0.053 4.587 4.640 0.000 0.000 0.243 114 D C -1.206 175.123 176.300 0.047 0.000 1.160 114 D CA -1.127 52.906 54.000 0.055 0.000 0.877 114 D CB 1.689 42.583 40.800 0.157 0.000 1.150 114 D HN 0.031 nan 8.370 nan 0.000 0.494 115 P HA -0.092 nan 4.420 nan 0.000 0.223 115 P C 0.628 177.979 177.300 0.085 0.000 1.151 115 P CA 0.654 63.788 63.100 0.055 0.000 0.787 115 P CB 0.336 32.064 31.700 0.048 0.000 0.788 116 K N -0.184 120.293 120.400 0.129 0.000 2.505 116 K HA 0.140 4.461 4.320 0.000 0.000 0.192 116 K C 0.839 177.589 176.600 0.250 0.000 1.025 116 K CA -0.383 56.007 56.287 0.172 0.000 1.086 116 K CB -0.490 32.120 32.500 0.184 0.000 0.840 116 K HN 0.302 nan 8.250 nan 0.000 0.514 117 L N 0.825 122.156 121.223 0.181 0.000 2.312 117 L HA 0.425 4.766 4.340 0.000 0.000 0.281 117 L C -0.739 176.222 176.870 0.152 0.000 1.070 117 L CA -0.274 54.648 54.840 0.137 0.000 0.805 117 L CB 0.965 42.851 42.059 -0.289 0.000 1.174 117 L HN 0.032 nan 8.230 nan 0.000 0.434 118 A N 5.179 128.146 122.820 0.245 0.000 2.515 118 A HA 0.728 5.048 4.320 0.000 0.000 0.298 118 A C -1.908 175.812 177.584 0.227 0.000 1.059 118 A CA -0.566 51.587 52.037 0.193 0.000 0.698 118 A CB 1.729 20.828 19.000 0.165 0.000 1.289 118 A HN 0.634 nan 8.150 nan 0.000 0.404 119 L N 2.014 123.315 121.223 0.130 0.000 2.381 119 L HA 0.730 5.070 4.340 0.000 0.000 0.274 119 L C -1.351 175.606 176.870 0.146 0.000 0.988 119 L CA -0.320 54.548 54.840 0.047 0.000 0.824 119 L CB 1.372 43.354 42.059 -0.128 0.000 1.263 119 L HN 0.641 nan 8.230 nan 0.000 0.410 120 L N 5.009 126.359 121.223 0.211 0.000 2.325 120 L HA 0.681 5.021 4.340 0.000 0.000 0.278 120 L C -0.219 176.814 176.870 0.272 0.000 1.023 120 L CA -0.849 54.128 54.840 0.228 0.000 0.811 120 L CB 1.681 43.870 42.059 0.216 0.000 1.249 120 L HN 0.667 nan 8.230 nan 0.000 0.431 121 R N 2.570 123.137 120.500 0.111 0.000 2.494 121 R HA 0.693 5.034 4.340 0.000 0.000 0.305 121 R C -1.520 174.720 176.300 -0.099 0.000 0.959 121 R CA -0.830 55.149 56.100 -0.203 0.000 0.864 121 R CB 1.951 31.866 30.300 -0.642 0.000 1.159 121 R HN 0.432 nan 8.270 nan 0.000 0.446 122 L N 3.010 124.181 121.223 -0.087 0.000 2.280 122 L HA 0.388 4.728 4.340 0.000 0.000 0.287 122 L C -1.171 175.648 176.870 -0.084 0.000 1.023 122 L CA -0.248 54.603 54.840 0.017 0.000 0.819 122 L CB 1.529 43.737 42.059 0.248 0.000 1.212 122 L HN 0.691 nan 8.230 nan 0.000 0.420 123 D N 5.943 126.302 120.400 -0.069 0.000 2.456 123 D HA 0.366 5.006 4.640 0.000 0.000 0.219 123 D C -0.277 176.017 176.300 -0.011 0.000 1.126 123 D CA -0.006 53.959 54.000 -0.057 0.000 0.890 123 D CB 1.586 42.350 40.800 -0.060 0.000 1.025 123 D HN 0.707 nan 8.370 nan 0.000 0.511 124 A N 2.599 125.438 122.820 0.031 0.000 2.366 124 A HA 0.303 4.623 4.320 0.000 0.000 0.272 124 A C 0.471 178.074 177.584 0.032 0.000 1.135 124 A CA -0.404 51.649 52.037 0.027 0.000 0.804 124 A CB 0.620 19.673 19.000 0.088 0.000 1.064 124 A HN 0.358 nan 8.150 nan 0.000 0.499 125 D N 0.199 120.579 120.400 -0.033 0.000 2.566 125 D HA 0.106 4.747 4.640 0.000 0.000 0.253 125 D C 0.576 176.951 176.300 0.125 0.000 0.992 125 D CA 1.205 55.242 54.000 0.062 0.000 0.940 125 D CB -0.064 40.821 40.800 0.142 0.000 1.095 125 D HN 0.733 nan 8.370 nan 0.000 0.480 126 H N -0.200 118.865 119.070 -0.009 0.000 2.834 126 H HA 0.862 5.418 4.556 0.000 0.000 0.369 126 H C -1.158 174.111 175.328 -0.099 0.000 1.174 126 H CA -1.613 54.407 56.048 -0.048 0.000 1.165 126 H CB 1.630 31.363 29.762 -0.048 0.000 1.820 126 H HN 0.144 nan 8.280 nan 0.000 0.558 127 A N 1.011 123.798 122.820 -0.055 0.000 2.574 127 A HA 0.411 4.731 4.320 0.000 0.000 0.297 127 A C -1.295 176.149 177.584 -0.233 0.000 1.062 127 A CA -0.792 51.112 52.037 -0.222 0.000 0.686 127 A CB 2.369 21.075 19.000 -0.490 0.000 1.285 127 A HN 0.715 nan 8.150 nan 0.000 0.403 128 Q N 1.219 120.862 119.800 -0.263 0.000 2.331 128 Q HA 0.713 5.054 4.340 0.000 0.000 0.267 128 Q C -1.712 173.962 176.000 -0.543 0.000 1.006 128 Q CA -0.416 55.099 55.803 -0.480 0.000 0.818 128 Q CB 1.209 29.596 28.738 -0.584 0.000 1.276 128 Q HN 0.678 nan 8.270 nan 0.000 0.450 129 I N 3.548 123.784 120.570 -0.556 0.000 2.389 129 I HA 0.368 4.538 4.170 0.000 0.000 0.288 129 I C -0.771 175.200 176.117 -0.243 0.000 0.999 129 I CA -0.622 60.528 61.300 -0.249 0.000 1.129 129 I CB 1.055 38.939 38.000 -0.193 0.000 1.288 129 I HN 0.491 nan 8.210 nan 0.000 0.444 130 W N 7.559 128.897 121.300 0.063 0.000 2.294 130 W HA 0.449 5.109 4.660 0.000 0.000 0.314 130 W C -0.472 176.135 176.519 0.146 0.000 1.044 130 W CA -0.677 56.719 57.345 0.085 0.000 1.284 130 W CB 1.329 30.832 29.460 0.072 0.000 1.231 130 W HN 0.247 nan 8.180 nan 0.000 0.419 131 L N 3.311 124.695 121.223 0.267 0.000 2.452 131 L HA 0.104 4.444 4.340 0.000 0.000 0.267 131 L C 0.464 177.483 176.870 0.248 0.000 1.188 131 L CA 0.282 55.252 54.840 0.217 0.000 0.821 131 L CB 0.231 42.370 42.059 0.133 0.000 1.102 131 L HN 0.334 nan 8.230 nan 0.000 0.470 132 N N 1.061 119.898 118.700 0.228 0.000 2.664 132 N HA 0.323 5.063 4.740 0.000 0.000 0.257 132 N C -0.323 175.277 175.510 0.151 0.000 1.108 132 N CA -0.225 52.959 53.050 0.224 0.000 0.822 132 N CB 1.249 39.958 38.487 0.369 0.000 1.199 132 N HN 0.647 nan 8.380 nan 0.000 0.529 133 G N 0.734 109.602 108.800 0.115 0.000 2.539 133 G HA2 0.314 4.274 3.960 0.000 0.000 0.258 133 G HA3 0.314 4.274 3.960 0.000 0.000 0.258 133 G C 0.074 175.020 174.900 0.077 0.000 1.202 133 G CA -0.412 44.739 45.100 0.085 0.000 0.851 133 G HN 0.556 nan 8.290 nan 0.000 0.556 134 S N -0.738 114.999 115.700 0.062 0.000 2.592 134 S HA 0.606 5.077 4.470 0.000 0.000 0.271 134 S C 0.080 174.706 174.600 0.043 0.000 1.326 134 S CA -0.291 57.940 58.200 0.052 0.000 1.024 134 S CB 1.622 64.847 63.200 0.043 0.000 0.921 134 S HN 0.774 nan 8.310 nan 0.000 0.527 135 S N 1.484 117.207 115.700 0.037 0.000 2.603 135 S HA 0.400 4.870 4.470 0.000 0.000 0.274 135 S C -0.812 173.802 174.600 0.024 0.000 1.168 135 S CA -0.797 57.421 58.200 0.030 0.000 0.963 135 S CB 0.341 63.559 63.200 0.031 0.000 1.078 135 S HN 0.740 nan 8.310 nan 0.000 0.477 136 L N 5.171 126.406 121.223 0.020 0.000 2.462 136 L HA 0.313 4.653 4.340 0.000 0.000 0.272 136 L C 0.167 177.045 176.870 0.014 0.000 1.166 136 L CA -0.057 54.793 54.840 0.016 0.000 0.880 136 L CB 0.194 42.261 42.059 0.014 0.000 1.142 136 L HN 0.503 nan 8.230 nan 0.000 0.473 137 L N 2.825 124.055 121.223 0.012 0.000 2.454 137 L HA 0.470 4.810 4.340 0.000 0.000 0.256 137 L C 0.852 177.726 176.870 0.007 0.000 1.136 137 L CA -0.720 54.126 54.840 0.009 0.000 0.804 137 L CB 0.724 42.788 42.059 0.008 0.000 1.181 137 L HN 0.679 nan 8.230 nan 0.000 0.469 138 A N 0.503 123.326 122.820 0.006 0.000 2.531 138 A HA 0.361 4.681 4.320 0.000 0.000 0.236 138 A C 0.511 178.097 177.584 0.004 0.000 1.062 138 A CA 0.204 52.243 52.037 0.005 0.000 0.760 138 A CB -0.184 18.818 19.000 0.003 0.000 0.995 138 A HN 0.800 nan 8.150 nan 0.000 0.501 139 G N 1.114 109.917 108.800 0.004 0.000 2.364 139 G HA2 0.487 4.448 3.960 0.000 0.000 0.267 139 G HA3 0.487 4.448 3.960 0.000 0.000 0.267 139 G C -0.316 174.586 174.900 0.002 0.000 1.233 139 G CA -0.422 44.681 45.100 0.003 0.000 0.885 139 G HN 0.678 nan 8.290 nan 0.000 0.490 140 I N 2.191 122.762 120.570 0.002 0.000 2.378 140 I HA 0.243 4.413 4.170 0.000 0.000 0.291 140 I C 0.197 176.315 176.117 0.001 0.000 0.992 140 I CA -0.700 60.601 61.300 0.001 0.000 1.154 140 I CB 1.975 39.975 38.000 0.001 0.000 1.315 140 I HN 0.289 nan 8.210 nan 0.000 0.448 141 K N 5.233 125.633 120.400 0.001 0.000 2.276 141 K HA 0.565 4.885 4.320 0.000 0.000 0.283 141 K C -0.974 175.626 176.600 0.000 0.000 1.044 141 K CA -0.440 55.848 56.287 0.001 0.000 0.944 141 K CB 1.870 34.370 32.500 0.001 0.000 1.012 141 K HN 0.285 nan 8.250 nan 0.000 0.472 142 V N 4.734 124.648 119.914 0.000 0.000 2.577 142 V HA 0.218 4.338 4.120 0.000 0.000 0.303 142 V C -0.202 175.892 176.094 0.000 0.000 1.042 142 V CA -0.911 61.389 62.300 0.000 0.000 0.872 142 V CB 1.806 33.629 31.823 -0.000 0.000 0.998 142 V HN 0.688 nan 8.190 nan 0.000 0.423 143 L N 5.320 126.542 121.223 -0.000 0.000 2.453 143 L HA 0.325 4.666 4.340 0.000 0.000 0.272 143 L C -0.434 176.436 176.870 -0.000 0.000 1.182 143 L CA 0.104 54.944 54.840 -0.000 0.000 0.858 143 L CB 0.652 42.711 42.059 -0.000 0.000 1.120 143 L HN 0.461 nan 8.230 nan 0.000 0.474 144 L N 2.978 124.201 121.223 -0.000 0.000 2.322 144 L HA 0.593 4.933 4.340 0.000 0.000 0.279 144 L C 0.562 177.432 176.870 -0.000 0.000 1.036 144 L CA -0.412 54.428 54.840 -0.000 0.000 0.807 144 L CB 1.625 43.684 42.059 -0.000 0.000 1.226 144 L HN 0.623 nan 8.230 nan 0.000 0.433 145 G N 0.000 108.800 108.800 -0.001 0.000 5.446 145 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 145 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 145 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 145 G HN 0.000 nan 8.290 nan 0.000 0.925