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 2pma_1_B DATA FIRST_RESID 23 DATA SEQUENCE SNAIYGYVEK ATLIDQNLTL SAKLDTGAKS ASLHAVNITE IEKKGIPYLR DATA SEQUENCE FTVPTKTGDY SFEGEYVGKV XXXXXXXXXX XXXXXXXPIK RPVVLLNIKL DATA SEQUENCE GDKVRTIKVN LTNRKRFLYP LLLGRDAIID FNGAVDPALT FTTK 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.597 174.600 -0.005 0.000 1.055 23 S CA 0.000 58.208 58.200 0.014 0.000 1.107 23 S CB 0.000 63.207 63.200 0.012 0.000 0.593 24 N N 0.085 118.779 118.700 -0.009 0.000 2.160 24 N HA 0.515 5.256 4.740 0.001 0.000 0.226 24 N C -0.285 175.173 175.510 -0.086 0.000 1.256 24 N CA 0.267 53.299 53.050 -0.030 0.000 0.890 24 N CB 1.257 39.743 38.487 -0.002 0.000 1.116 24 N HN 1.152 nan 8.380 nan 0.000 0.517 25 A N 0.261 122.984 122.820 -0.162 0.000 2.549 25 A HA 0.713 5.034 4.320 0.001 0.000 0.297 25 A C -1.477 175.843 177.584 -0.441 0.000 1.061 25 A CA -0.690 51.124 52.037 -0.371 0.000 0.690 25 A CB 1.158 19.789 19.000 -0.615 0.000 1.287 25 A HN 0.160 nan 8.150 nan 0.000 0.402 26 I N 2.268 122.580 120.570 -0.429 0.000 2.355 26 I HA 0.388 4.559 4.170 0.001 0.000 0.288 26 I C -1.137 174.760 176.117 -0.366 0.000 0.999 26 I CA -0.389 60.728 61.300 -0.304 0.000 1.163 26 I CB 1.083 38.998 38.000 -0.142 0.000 1.316 26 I HN 0.643 nan 8.210 nan 0.000 0.454 27 Y N 3.776 124.054 120.300 -0.037 0.000 2.488 27 Y HA 0.623 5.174 4.550 0.001 0.000 0.325 27 Y C 1.048 176.907 175.900 -0.068 0.000 1.204 27 Y CA -0.596 57.463 58.100 -0.068 0.000 1.229 27 Y CB 1.065 39.466 38.460 -0.099 0.000 1.274 27 Y HN 0.528 nan 8.280 nan 0.000 0.493 28 G N -0.315 108.529 108.800 0.073 0.000 2.616 28 G HA2 0.109 4.070 3.960 0.001 0.000 0.268 28 G HA3 0.109 4.070 3.960 0.001 0.000 0.268 28 G C 0.025 174.889 174.900 -0.060 0.000 1.213 28 G CA -0.380 44.706 45.100 -0.024 0.000 0.926 28 G HN 0.843 nan 8.290 nan 0.000 0.523 29 Y N -1.280 118.921 120.300 -0.165 0.000 2.561 29 Y HA 0.421 4.972 4.550 0.001 0.000 0.291 29 Y C 0.146 175.838 175.900 -0.348 0.000 1.141 29 Y CA -0.407 57.574 58.100 -0.199 0.000 1.303 29 Y CB -0.131 38.237 38.460 -0.153 0.000 1.015 29 Y HN 0.086 nan 8.280 nan 0.000 0.547 30 V N 2.464 121.753 119.914 -1.042 0.000 2.588 30 V HA 0.451 4.572 4.120 0.001 0.000 0.304 30 V C -0.683 174.836 176.094 -0.959 0.000 1.042 30 V CA -1.040 60.587 62.300 -1.122 0.000 0.877 30 V CB 1.927 32.865 31.823 -1.475 0.000 0.996 30 V HN 0.120 nan 8.190 nan 0.000 0.425 31 E N 2.365 122.186 120.200 -0.631 0.000 2.408 31 E HA 0.488 4.839 4.350 0.001 0.000 0.275 31 E C -1.325 175.243 176.600 -0.055 0.000 0.935 31 E CA -1.064 55.144 56.400 -0.321 0.000 0.775 31 E CB 2.443 31.973 29.700 -0.284 0.000 1.277 31 E HN 0.365 nan 8.360 nan 0.000 0.455 32 K N 0.730 121.229 120.400 0.164 0.000 2.298 32 K HA 0.637 4.958 4.320 0.001 0.000 0.280 32 K C -0.337 176.238 176.600 -0.043 0.000 1.032 32 K CA -0.251 56.090 56.287 0.091 0.000 0.958 32 K CB 1.181 33.733 32.500 0.086 0.000 0.978 32 K HN 0.587 nan 8.250 nan 0.000 0.472 33 A N 1.861 124.645 122.820 -0.061 0.000 2.515 33 A HA 0.715 5.036 4.320 0.001 0.000 0.296 33 A C -0.890 176.667 177.584 -0.046 0.000 1.094 33 A CA -0.606 51.373 52.037 -0.097 0.000 0.718 33 A CB 1.540 20.455 19.000 -0.141 0.000 1.307 33 A HN 0.510 nan 8.150 nan 0.000 0.408 34 T N 1.763 116.302 114.554 -0.025 0.000 2.840 34 T HA 0.468 4.818 4.350 0.001 0.000 0.287 34 T C -0.592 174.131 174.700 0.039 0.000 0.991 34 T CA -0.212 61.890 62.100 0.004 0.000 0.964 34 T CB 0.679 69.554 68.868 0.012 0.000 0.954 34 T HN 0.448 nan 8.240 nan 0.000 0.438 35 L N 5.025 126.282 121.223 0.056 0.000 2.385 35 L HA 0.324 4.665 4.340 0.001 0.000 0.285 35 L C 2.001 178.991 176.870 0.200 0.000 1.125 35 L CA -0.423 54.489 54.840 0.119 0.000 0.890 35 L CB -0.086 42.013 42.059 0.067 0.000 1.251 35 L HN 0.768 nan 8.230 nan 0.000 0.445 36 I N -1.567 119.092 120.570 0.148 0.000 2.454 36 I HA -0.222 3.948 4.170 0.001 0.000 0.254 36 I C 1.780 177.971 176.117 0.123 0.000 1.156 36 I CA 1.396 62.766 61.300 0.116 0.000 1.433 36 I CB -0.215 37.839 38.000 0.089 0.000 1.082 36 I HN 0.535 nan 8.210 nan 0.000 0.432 37 D N 1.100 121.612 120.400 0.187 0.000 2.190 37 D HA -0.225 4.416 4.640 0.001 0.000 0.200 37 D C 1.932 178.232 176.300 -0.001 0.000 0.992 37 D CA 1.505 55.584 54.000 0.132 0.000 0.854 37 D CB 0.077 41.020 40.800 0.238 0.000 0.936 37 D HN 0.474 nan 8.370 nan 0.000 0.462 38 Q N -0.564 119.235 119.800 -0.001 0.000 2.139 38 Q HA 0.129 4.470 4.340 0.001 0.000 0.219 38 Q C -0.127 175.882 176.000 0.014 0.000 0.805 38 Q CA -0.132 55.601 55.803 -0.117 0.000 1.024 38 Q CB 0.036 28.516 28.738 -0.430 0.000 1.163 38 Q HN 0.447 nan 8.270 nan 0.000 0.485 39 N N 0.778 119.506 118.700 0.047 0.000 2.727 39 N HA -0.210 4.531 4.740 0.001 0.000 0.249 39 N C -0.964 174.539 175.510 -0.011 0.000 1.048 39 N CA -0.087 52.982 53.050 0.033 0.000 0.714 39 N CB -0.519 37.986 38.487 0.029 0.000 0.959 39 N HN 0.081 nan 8.380 nan 0.000 0.544 40 L N 1.772 122.983 121.223 -0.021 0.000 2.255 40 L HA 0.394 4.734 4.340 0.001 0.000 0.289 40 L C -0.194 176.618 176.870 -0.097 0.000 1.046 40 L CA 0.062 54.794 54.840 -0.179 0.000 0.816 40 L CB 1.238 43.162 42.059 -0.224 0.000 1.197 40 L HN 0.014 nan 8.230 nan 0.000 0.427 41 T N 6.758 121.250 114.554 -0.103 0.000 2.771 41 T HA 0.613 4.964 4.350 0.001 0.000 0.291 41 T C -0.173 174.491 174.700 -0.060 0.000 0.954 41 T CA -0.159 61.906 62.100 -0.058 0.000 1.045 41 T CB 0.431 69.275 68.868 -0.040 0.000 0.917 41 T HN 0.449 nan 8.240 nan 0.000 0.484 42 L N 1.570 122.773 121.223 -0.033 0.000 2.350 42 L HA 0.518 4.859 4.340 0.001 0.000 0.260 42 L C 0.271 177.164 176.870 0.038 0.000 1.015 42 L CA -1.163 53.672 54.840 -0.009 0.000 0.821 42 L CB 2.102 44.152 42.059 -0.014 0.000 1.370 42 L HN 0.468 nan 8.230 nan 0.000 0.416 43 S N 1.108 116.867 115.700 0.098 0.000 2.531 43 S HA 0.557 5.028 4.470 0.001 0.000 0.279 43 S C -0.066 174.589 174.600 0.093 0.000 1.305 43 S CA -0.516 57.790 58.200 0.177 0.000 1.058 43 S CB 1.002 64.418 63.200 0.360 0.000 0.899 43 S HN 0.613 nan 8.310 nan 0.000 0.493 44 A N 3.327 126.109 122.820 -0.063 0.000 2.355 44 A HA 0.623 4.944 4.320 0.001 0.000 0.317 44 A C -0.344 177.038 177.584 -0.336 0.000 1.094 44 A CA -0.848 51.111 52.037 -0.129 0.000 0.764 44 A CB 0.949 19.864 19.000 -0.143 0.000 1.230 44 A HN 0.722 nan 8.150 nan 0.000 0.448 45 K N 1.792 122.010 120.400 -0.302 0.000 2.201 45 K HA 0.540 4.861 4.320 0.001 0.000 0.278 45 K C -1.422 175.062 176.600 -0.194 0.000 1.027 45 K CA -0.505 55.548 56.287 -0.390 0.000 0.909 45 K CB 0.516 32.853 32.500 -0.272 0.000 1.062 45 K HN 0.503 nan 8.250 nan 0.000 0.465 46 L N 4.234 125.352 121.223 -0.175 0.000 2.259 46 L HA 0.217 4.558 4.340 0.001 0.000 0.288 46 L C -0.607 176.255 176.870 -0.013 0.000 1.051 46 L CA -0.013 54.773 54.840 -0.090 0.000 0.824 46 L CB 1.093 43.091 42.059 -0.101 0.000 1.206 46 L HN 0.561 nan 8.230 nan 0.000 0.429 47 D N 1.028 121.425 120.400 -0.004 0.000 2.461 47 D HA 0.163 4.804 4.640 0.001 0.000 0.240 47 D C 1.148 177.455 176.300 0.012 0.000 1.094 47 D CA -0.227 53.781 54.000 0.013 0.000 0.868 47 D CB 1.249 42.058 40.800 0.016 0.000 1.062 47 D HN 0.577 nan 8.370 nan 0.000 0.530 48 T N -0.144 114.418 114.554 0.013 0.000 3.072 48 T HA 0.034 4.385 4.350 0.001 0.000 0.266 48 T C 1.835 176.539 174.700 0.007 0.000 1.127 48 T CA 0.631 62.739 62.100 0.012 0.000 1.107 48 T CB 0.015 68.891 68.868 0.013 0.000 0.910 48 T HN 0.303 nan 8.240 nan 0.000 0.513 49 G N 0.998 109.800 108.800 0.004 0.000 2.534 49 G HA2 0.411 4.372 3.960 0.001 0.000 0.217 49 G HA3 0.411 4.372 3.960 0.001 0.000 0.217 49 G C 0.494 175.396 174.900 0.003 0.000 1.128 49 G CA 0.210 45.311 45.100 0.002 0.000 0.784 49 G HN 0.867 nan 8.290 nan 0.000 0.542 50 A N -0.543 122.280 122.820 0.005 0.000 2.342 50 A HA 0.674 4.995 4.320 0.001 0.000 0.323 50 A C 0.936 178.522 177.584 0.002 0.000 1.125 50 A CA -0.464 51.575 52.037 0.003 0.000 0.785 50 A CB 1.727 20.730 19.000 0.005 0.000 1.221 50 A HN 0.096 nan 8.150 nan 0.000 0.463 51 K N 1.131 121.530 120.400 -0.002 0.000 2.031 51 K HA 0.023 4.343 4.320 0.001 0.000 0.205 51 K C 0.528 177.124 176.600 -0.007 0.000 1.049 51 K CA 1.347 57.632 56.287 -0.005 0.000 0.939 51 K CB -0.023 32.472 32.500 -0.009 0.000 0.717 51 K HN 0.657 nan 8.250 nan 0.000 0.438 52 S N 0.022 115.716 115.700 -0.010 0.000 2.646 52 S HA 0.519 4.990 4.470 0.001 0.000 0.276 52 S C -0.539 174.054 174.600 -0.012 0.000 1.222 52 S CA -0.840 57.351 58.200 -0.016 0.000 1.014 52 S CB 1.725 64.912 63.200 -0.021 0.000 0.991 52 S HN 0.391 nan 8.310 nan 0.000 0.533 53 A N 1.615 124.425 122.820 -0.017 0.000 2.282 53 A HA 0.808 5.128 4.320 0.001 0.000 0.319 53 A C -0.023 177.546 177.584 -0.026 0.000 1.121 53 A CA -0.586 51.442 52.037 -0.015 0.000 0.836 53 A CB 0.586 19.579 19.000 -0.011 0.000 1.146 53 A HN 0.968 nan 8.150 nan 0.000 0.494 54 S N -0.166 115.521 115.700 -0.022 0.000 2.579 54 S HA 0.731 5.202 4.470 0.001 0.000 0.272 54 S C -1.326 173.257 174.600 -0.028 0.000 1.141 54 S CA -0.632 57.549 58.200 -0.031 0.000 0.843 54 S CB 1.336 64.528 63.200 -0.014 0.000 1.122 54 S HN 1.707 nan 8.310 nan 0.000 0.468 55 L N 1.625 122.820 121.223 -0.048 0.000 2.464 55 L HA 0.478 4.819 4.340 0.001 0.000 0.266 55 L C -0.607 176.267 176.870 0.005 0.000 0.965 55 L CA -0.285 54.533 54.840 -0.037 0.000 0.833 55 L CB 1.986 43.977 42.059 -0.114 0.000 1.296 55 L HN 1.069 nan 8.230 nan 0.000 0.405 56 H N 4.450 123.498 119.070 -0.036 0.000 2.929 56 H HA 0.585 5.142 4.556 0.001 0.000 0.317 56 H C -1.016 174.315 175.328 0.006 0.000 1.031 56 H CA 0.338 56.380 56.048 -0.010 0.000 1.466 56 H CB 0.819 30.590 29.762 0.016 0.000 1.482 56 H HN 0.875 nan 8.280 nan 0.000 0.561 57 A N 5.228 127.931 122.820 -0.195 0.000 2.566 57 A HA 0.464 4.785 4.320 0.001 0.000 0.297 57 A C -1.047 176.481 177.584 -0.093 0.000 1.059 57 A CA -0.298 51.640 52.037 -0.165 0.000 0.691 57 A CB 1.205 20.100 19.000 -0.175 0.000 1.282 57 A HN 0.621 nan 8.150 nan 0.000 0.401 58 V N -0.618 119.282 119.914 -0.023 0.000 3.074 58 V HA 0.768 4.889 4.120 0.001 0.000 0.314 58 V C 0.056 176.201 176.094 0.084 0.000 1.117 58 V CA -0.596 61.717 62.300 0.022 0.000 1.014 58 V CB 1.210 33.033 31.823 -0.000 0.000 1.057 58 V HN 1.195 nan 8.190 nan 0.000 0.438 59 N N 0.407 119.149 118.700 0.070 0.000 2.740 59 N HA -0.163 4.578 4.740 0.001 0.000 0.248 59 N C -0.419 175.154 175.510 0.105 0.000 1.062 59 N CA 0.784 53.878 53.050 0.073 0.000 0.704 59 N CB -1.307 37.217 38.487 0.062 0.000 0.968 59 N HN 0.755 nan 8.380 nan 0.000 0.547 60 I N 0.271 120.906 120.570 0.108 0.000 2.517 60 I HA 0.114 4.285 4.170 0.001 0.000 0.285 60 I C 0.959 177.128 176.117 0.087 0.000 1.106 60 I CA 0.561 61.940 61.300 0.133 0.000 1.402 60 I CB 1.007 39.056 38.000 0.082 0.000 1.399 60 I HN 0.101 nan 8.210 nan 0.000 0.535 61 T N 5.652 120.266 114.554 0.099 0.000 2.896 61 T HA 0.254 4.605 4.350 0.001 0.000 0.297 61 T C -0.871 173.863 174.700 0.055 0.000 1.108 61 T CA -0.626 61.508 62.100 0.056 0.000 1.004 61 T CB 1.772 70.668 68.868 0.047 0.000 1.159 61 T HN 0.606 nan 8.240 nan 0.000 0.499 62 E N 2.680 122.890 120.200 0.016 0.000 2.175 62 E HA 0.546 4.897 4.350 0.001 0.000 0.278 62 E C -0.635 175.984 176.600 0.031 0.000 0.969 62 E CA -0.544 55.860 56.400 0.007 0.000 0.796 62 E CB 0.776 30.441 29.700 -0.059 0.000 1.104 62 E HN 0.604 nan 8.360 nan 0.000 0.395 63 I N 0.058 120.669 120.570 0.068 0.000 2.892 63 I HA 0.603 4.774 4.170 0.001 0.000 0.306 63 I C -0.655 175.524 176.117 0.102 0.000 1.078 63 I CA -1.051 60.286 61.300 0.063 0.000 1.032 63 I CB 2.153 40.181 38.000 0.047 0.000 1.229 63 I HN 0.202 nan 8.210 nan 0.000 0.435 64 E N 2.246 122.490 120.200 0.073 0.000 2.195 64 E HA 0.552 4.902 4.350 0.001 0.000 0.271 64 E C -1.441 175.195 176.600 0.061 0.000 0.923 64 E CA -0.658 55.803 56.400 0.102 0.000 0.790 64 E CB 1.875 31.615 29.700 0.066 0.000 1.155 64 E HN 0.507 nan 8.360 nan 0.000 0.402 65 K N 2.648 123.107 120.400 0.099 0.000 2.579 65 K HA 0.309 4.630 4.320 0.001 0.000 0.250 65 K C -1.013 175.628 176.600 0.067 0.000 0.952 65 K CA -0.560 55.723 56.287 -0.006 0.000 0.857 65 K CB 1.200 33.548 32.500 -0.253 0.000 1.123 65 K HN 0.417 nan 8.250 nan 0.000 0.433 66 K N 1.679 122.101 120.400 0.037 0.000 3.257 66 K HA -0.275 4.046 4.320 0.001 0.000 0.270 66 K C 0.549 177.188 176.600 0.065 0.000 0.984 66 K CA 0.712 57.027 56.287 0.045 0.000 0.739 66 K CB -1.390 31.135 32.500 0.042 0.000 1.351 66 K HN 1.195 nan 8.250 nan 0.000 0.463 67 G N -0.264 108.575 108.800 0.064 0.000 2.189 67 G HA2 -0.316 3.644 3.960 0.001 0.000 0.267 67 G HA3 -0.316 3.644 3.960 0.001 0.000 0.267 67 G C 0.247 175.202 174.900 0.093 0.000 0.975 67 G CA 0.653 45.793 45.100 0.067 0.000 0.644 67 G HN 0.466 nan 8.290 nan 0.000 0.537 68 I N 2.731 123.385 120.570 0.141 0.000 2.336 68 I HA 0.333 4.504 4.170 0.001 0.000 0.292 68 I C -1.976 174.293 176.117 0.253 0.000 0.991 68 I CA -2.535 58.871 61.300 0.177 0.000 1.227 68 I CB 1.950 40.084 38.000 0.224 0.000 1.366 68 I HN -0.121 nan 8.210 nan 0.000 0.466 69 P HA 0.184 nan 4.420 nan 0.000 0.276 69 P C -1.536 175.880 177.300 0.193 0.000 1.235 69 P CA 0.186 63.401 63.100 0.192 0.000 0.772 69 P CB 0.491 32.282 31.700 0.152 0.000 0.871 70 Y N 1.134 121.499 120.300 0.110 0.000 2.570 70 Y HA 0.490 5.040 4.550 0.001 0.000 0.345 70 Y C 0.406 176.383 175.900 0.127 0.000 1.014 70 Y CA -1.204 56.980 58.100 0.141 0.000 1.063 70 Y CB 2.122 40.647 38.460 0.108 0.000 1.272 70 Y HN 0.080 nan 8.280 nan 0.000 0.477 71 L N 2.625 124.050 121.223 0.337 0.000 2.329 71 L HA 0.603 4.944 4.340 0.001 0.000 0.279 71 L C -0.447 176.657 176.870 0.390 0.000 1.014 71 L CA -0.823 54.196 54.840 0.300 0.000 0.814 71 L CB 1.979 44.204 42.059 0.276 0.000 1.257 71 L HN 0.529 nan 8.230 nan 0.000 0.424 72 R N 2.998 123.667 120.500 0.281 0.000 2.532 72 R HA 0.753 5.094 4.340 0.001 0.000 0.295 72 R C -1.443 175.032 176.300 0.292 0.000 0.968 72 R CA -0.337 55.872 56.100 0.182 0.000 0.916 72 R CB 1.320 31.667 30.300 0.080 0.000 1.124 72 R HN 0.515 nan 8.270 nan 0.000 0.463 73 F N -1.516 118.508 119.950 0.123 0.000 2.741 73 F HA 0.427 4.955 4.527 0.001 0.000 0.311 73 F C -1.586 174.302 175.800 0.146 0.000 1.149 73 F CA -0.972 57.090 58.000 0.105 0.000 0.930 73 F CB 1.615 40.664 39.000 0.082 0.000 1.312 73 F HN 0.231 nan 8.300 nan 0.000 0.450 74 T N 1.915 116.644 114.554 0.291 0.000 2.807 74 T HA 0.603 4.953 4.350 0.001 0.000 0.279 74 T C -1.098 173.761 174.700 0.265 0.000 0.993 74 T CA -0.616 61.608 62.100 0.207 0.000 0.970 74 T CB 1.726 70.656 68.868 0.103 0.000 0.950 74 T HN 0.585 nan 8.240 nan 0.000 0.441 75 V N 7.293 127.400 119.914 0.323 0.000 2.318 75 V HA 0.341 4.462 4.120 0.001 0.000 0.271 75 V C -2.068 174.148 176.094 0.205 0.000 1.030 75 V CA -1.952 60.495 62.300 0.246 0.000 0.844 75 V CB 0.870 32.878 31.823 0.308 0.000 1.015 75 V HN 0.680 nan 8.190 nan 0.000 0.460 76 P HA 0.408 nan 4.420 nan 0.000 0.285 76 P C -0.344 177.038 177.300 0.138 0.000 1.259 76 P CA 0.062 63.226 63.100 0.107 0.000 0.794 76 P CB 1.461 33.196 31.700 0.059 0.000 0.940 77 T N -1.477 113.171 114.554 0.158 0.000 2.838 77 T HA 0.375 4.725 4.350 0.001 0.000 0.292 77 T C 1.173 175.923 174.700 0.084 0.000 1.113 77 T CA -0.858 61.310 62.100 0.114 0.000 1.008 77 T CB 1.417 70.379 68.868 0.156 0.000 1.259 77 T HN 0.324 nan 8.240 nan 0.000 0.520 78 K N 0.010 120.429 120.400 0.033 0.000 2.147 78 K HA -0.088 4.233 4.320 0.001 0.000 0.205 78 K C 1.854 178.488 176.600 0.057 0.000 1.049 78 K CA 1.952 58.257 56.287 0.029 0.000 0.936 78 K CB -0.935 31.562 32.500 -0.005 0.000 0.722 78 K HN 0.717 nan 8.250 nan 0.000 0.446 79 T N -2.864 111.750 114.554 0.099 0.000 3.081 79 T HA 0.326 4.677 4.350 0.001 0.000 0.255 79 T C 0.847 175.602 174.700 0.092 0.000 1.113 79 T CA -0.013 62.155 62.100 0.114 0.000 1.082 79 T CB 0.197 69.168 68.868 0.170 0.000 0.939 79 T HN 0.524 nan 8.240 nan 0.000 0.506 80 G N 0.328 109.188 108.800 0.101 0.000 2.361 80 G HA2 0.236 4.197 3.960 0.001 0.000 0.331 80 G HA3 0.236 4.197 3.960 0.001 0.000 0.331 80 G C -2.280 172.614 174.900 -0.010 0.000 1.324 80 G CA -0.928 44.160 45.100 -0.020 0.000 0.984 80 G HN 0.163 nan 8.290 nan 0.000 0.586 81 D N 0.021 120.358 120.400 -0.106 0.000 2.256 81 D HA 0.555 5.196 4.640 0.001 0.000 0.250 81 D C -0.706 175.470 176.300 -0.205 0.000 1.093 81 D CA 0.674 54.652 54.000 -0.038 0.000 0.882 81 D CB 0.942 41.725 40.800 -0.028 0.000 1.185 81 D HN 0.305 nan 8.370 nan 0.000 0.437 82 Y N 0.342 120.668 120.300 0.044 0.000 2.350 82 Y HA 0.270 4.820 4.550 0.001 0.000 0.338 82 Y C 0.331 176.214 175.900 -0.028 0.000 0.961 82 Y CA -0.696 57.403 58.100 -0.003 0.000 1.100 82 Y CB 1.725 40.255 38.460 0.117 0.000 1.179 82 Y HN 0.097 nan 8.280 nan 0.000 0.454 83 S N 4.256 119.875 115.700 -0.134 0.000 2.480 83 S HA 0.627 5.098 4.470 0.001 0.000 0.286 83 S C -1.010 173.290 174.600 -0.499 0.000 1.180 83 S CA -0.543 57.537 58.200 -0.201 0.000 1.075 83 S CB 0.277 63.374 63.200 -0.173 0.000 0.996 83 S HN 0.425 nan 8.310 nan 0.000 0.487 84 F N 1.107 120.740 119.950 -0.528 0.000 2.593 84 F HA 0.477 5.005 4.527 0.001 0.000 0.320 84 F C 0.401 175.862 175.800 -0.565 0.000 1.060 84 F CA -0.907 56.729 58.000 -0.606 0.000 0.940 84 F CB 1.721 40.175 39.000 -0.910 0.000 1.268 84 F HN 0.403 nan 8.300 nan 0.000 0.475 85 E N 0.423 120.606 120.200 -0.029 0.000 2.199 85 E HA 0.600 4.951 4.350 0.001 0.000 0.265 85 E C -0.646 176.172 176.600 0.363 0.000 0.882 85 E CA -0.796 55.693 56.400 0.148 0.000 0.759 85 E CB 2.317 32.078 29.700 0.102 0.000 1.148 85 E HN 0.769 nan 8.360 nan 0.000 0.412 86 G N 1.777 110.871 108.800 0.491 0.000 2.524 86 G HA2 0.272 4.233 3.960 0.001 0.000 0.310 86 G HA3 0.272 4.233 3.960 0.001 0.000 0.310 86 G C -0.908 174.086 174.900 0.157 0.000 1.279 86 G CA -0.629 44.701 45.100 0.384 0.000 0.974 86 G HN 0.522 nan 8.290 nan 0.000 0.484 87 E N 0.502 120.573 120.200 -0.214 0.000 2.417 87 E HA 0.039 4.390 4.350 0.001 0.000 0.261 87 E C -0.888 175.583 176.600 -0.215 0.000 1.000 87 E CA -0.379 55.628 56.400 -0.655 0.000 0.919 87 E CB 0.348 29.723 29.700 -0.542 0.000 0.955 87 E HN 0.428 nan 8.360 nan 0.000 0.455 88 Y N 5.018 125.159 120.300 -0.266 0.000 2.402 88 Y HA 0.216 4.767 4.550 0.001 0.000 0.333 88 Y C 0.382 176.218 175.900 -0.106 0.000 1.076 88 Y CA -0.142 57.891 58.100 -0.113 0.000 1.299 88 Y CB 0.842 39.270 38.460 -0.053 0.000 1.197 88 Y HN 0.356 nan 8.280 nan 0.000 0.517 89 V N 3.815 123.297 119.914 -0.720 0.000 3.111 89 V HA 0.560 4.681 4.120 0.001 0.000 0.343 89 V C 0.794 176.488 176.094 -0.667 0.000 1.417 89 V CA 0.206 62.153 62.300 -0.588 0.000 1.142 89 V CB -0.359 31.289 31.823 -0.292 0.000 1.114 89 V HN 0.911 nan 8.190 nan 0.000 0.520 90 G N 0.592 108.691 108.800 -1.169 0.000 2.516 90 G HA2 0.389 4.350 3.960 0.001 0.000 0.276 90 G HA3 0.389 4.350 3.960 0.001 0.000 0.276 90 G C -0.398 174.307 174.900 -0.325 0.000 1.390 90 G CA -0.709 44.056 45.100 -0.558 0.000 1.050 90 G HN 0.385 nan 8.290 nan 0.000 0.519 91 K N -0.360 120.012 120.400 -0.047 0.000 2.478 91 K HA 0.557 4.878 4.320 0.001 0.000 0.236 91 K C -1.037 175.632 176.600 0.116 0.000 1.021 91 K CA -0.247 56.054 56.287 0.023 0.000 1.010 91 K CB 0.810 33.306 32.500 -0.005 0.000 1.331 91 K HN 0.259 nan 8.250 nan 0.000 0.470 111 I N 0.016 120.559 120.570 -0.044 0.000 2.322 111 I HA 0.324 4.495 4.170 0.001 0.000 0.292 111 I C 0.779 176.894 176.117 -0.003 0.000 1.060 111 I CA -0.084 61.188 61.300 -0.047 0.000 1.309 111 I CB 1.374 39.300 38.000 -0.124 0.000 1.415 111 I HN 0.516 nan 8.210 nan 0.000 0.492 112 K N 4.946 125.356 120.400 0.017 0.000 2.356 112 K HA 0.135 4.455 4.320 0.001 0.000 0.195 112 K C 0.871 177.491 176.600 0.034 0.000 1.037 112 K CA 0.209 56.509 56.287 0.023 0.000 1.014 112 K CB 0.472 32.984 32.500 0.020 0.000 0.815 112 K HN 0.620 nan 8.250 nan 0.000 0.507 113 R N 1.646 122.184 120.500 0.062 0.000 2.564 113 R HA 0.235 4.576 4.340 0.001 0.000 0.282 113 R C -2.766 173.614 176.300 0.133 0.000 1.573 113 R CA -1.823 54.319 56.100 0.071 0.000 1.588 113 R CB 1.008 31.342 30.300 0.058 0.000 1.154 113 R HN -0.095 nan 8.270 nan 0.000 0.606 114 P HA 0.131 nan 4.420 nan 0.000 0.279 114 P C -0.828 176.520 177.300 0.079 0.000 1.318 114 P CA -0.184 63.002 63.100 0.143 0.000 0.819 114 P CB 1.365 33.083 31.700 0.030 0.000 0.927 115 V N 4.991 124.969 119.914 0.108 0.000 2.540 115 V HA 0.568 4.688 4.120 0.001 0.000 0.302 115 V C 0.465 176.524 176.094 -0.058 0.000 1.035 115 V CA -0.787 61.484 62.300 -0.047 0.000 0.873 115 V CB 2.147 33.895 31.823 -0.125 0.000 0.992 115 V HN 0.450 nan 8.190 nan 0.000 0.428 116 V N 2.698 122.575 119.914 -0.062 0.000 3.040 116 V HA 0.688 4.809 4.120 0.001 0.000 0.312 116 V C -0.741 175.328 176.094 -0.041 0.000 1.115 116 V CA -1.073 61.213 62.300 -0.024 0.000 0.998 116 V CB 2.171 34.035 31.823 0.068 0.000 1.042 116 V HN 0.641 nan 8.190 nan 0.000 0.433 117 L N 2.936 124.140 121.223 -0.031 0.000 2.305 117 L HA 0.603 4.944 4.340 0.001 0.000 0.281 117 L C -0.584 176.311 176.870 0.042 0.000 1.085 117 L CA -0.194 54.634 54.840 -0.019 0.000 0.813 117 L CB 1.123 43.158 42.059 -0.040 0.000 1.157 117 L HN 0.516 nan 8.230 nan 0.000 0.436 118 L N 3.326 124.569 121.223 0.034 0.000 2.401 118 L HA 0.417 4.758 4.340 0.001 0.000 0.266 118 L C -0.674 176.229 176.870 0.054 0.000 0.991 118 L CA -0.689 54.192 54.840 0.068 0.000 0.818 118 L CB 2.364 44.447 42.059 0.041 0.000 1.321 118 L HN 0.544 nan 8.230 nan 0.000 0.413 119 N N 3.175 121.925 118.700 0.084 0.000 2.419 119 N HA 0.580 5.321 4.740 0.001 0.000 0.264 119 N C -1.121 174.448 175.510 0.098 0.000 1.031 119 N CA -0.159 52.936 53.050 0.076 0.000 0.951 119 N CB 1.153 39.688 38.487 0.081 0.000 1.101 119 N HN 0.359 nan 8.380 nan 0.000 0.488 120 I N 1.218 121.859 120.570 0.119 0.000 2.498 120 I HA 0.295 4.466 4.170 0.001 0.000 0.290 120 I C -0.227 176.043 176.117 0.255 0.000 1.032 120 I CA -0.874 60.528 61.300 0.171 0.000 1.073 120 I CB 2.047 40.172 38.000 0.208 0.000 1.251 120 I HN 0.344 nan 8.210 nan 0.000 0.426 121 K N 6.313 126.801 120.400 0.147 0.000 2.213 121 K HA 0.598 4.919 4.320 0.001 0.000 0.270 121 K C -1.676 174.894 176.600 -0.050 0.000 1.002 121 K CA -0.606 55.749 56.287 0.113 0.000 0.868 121 K CB 1.538 34.080 32.500 0.070 0.000 1.093 121 K HN 0.463 nan 8.250 nan 0.000 0.454 122 L N 5.387 126.502 121.223 -0.180 0.000 2.372 122 L HA 0.436 4.777 4.340 0.001 0.000 0.274 122 L C 0.320 177.064 176.870 -0.210 0.000 0.988 122 L CA 0.758 55.325 54.840 -0.456 0.000 0.833 122 L CB 1.278 42.587 42.059 -1.250 0.000 1.236 122 L HN 0.984 nan 8.230 nan 0.000 0.410 123 G N 4.013 112.757 108.800 -0.093 0.000 2.622 123 G HA2 -0.335 3.626 3.960 0.001 0.000 0.307 123 G HA3 -0.335 3.626 3.960 0.001 0.000 0.307 123 G C 0.398 175.321 174.900 0.038 0.000 1.226 123 G CA 0.573 45.685 45.100 0.020 0.000 0.997 123 G HN 0.652 nan 8.290 nan 0.000 0.551 124 D N 1.931 122.375 120.400 0.072 0.000 2.358 124 D HA 0.207 4.848 4.640 0.001 0.000 0.224 124 D C 0.661 177.024 176.300 0.105 0.000 1.123 124 D CA 0.468 54.512 54.000 0.074 0.000 0.833 124 D CB 0.296 41.134 40.800 0.064 0.000 0.946 124 D HN 0.351 nan 8.370 nan 0.000 0.505 125 K N 0.561 121.050 120.400 0.149 0.000 2.221 125 K HA 0.516 4.837 4.320 0.001 0.000 0.258 125 K C -0.642 176.135 176.600 0.295 0.000 0.944 125 K CA -0.667 55.762 56.287 0.236 0.000 0.823 125 K CB 3.083 35.820 32.500 0.396 0.000 1.113 125 K HN -0.250 nan 8.250 nan 0.000 0.431 126 V N 3.653 123.691 119.914 0.206 0.000 2.555 126 V HA 0.537 4.658 4.120 0.001 0.000 0.302 126 V C -0.253 175.865 176.094 0.040 0.000 1.038 126 V CA -0.929 61.476 62.300 0.175 0.000 0.887 126 V CB 1.547 33.430 31.823 0.099 0.000 0.991 126 V HN 0.679 nan 8.190 nan 0.000 0.434 127 R N 1.509 121.973 120.500 -0.061 0.000 2.808 127 R HA 0.542 4.882 4.340 0.001 0.000 0.272 127 R C -0.827 175.383 176.300 -0.151 0.000 0.995 127 R CA -0.766 55.175 56.100 -0.266 0.000 0.917 127 R CB 2.083 31.909 30.300 -0.791 0.000 1.217 127 R HN 0.657 nan 8.270 nan 0.000 0.471 128 T N 2.886 117.359 114.554 -0.135 0.000 2.723 128 T HA 0.409 4.759 4.350 0.001 0.000 0.297 128 T C 0.376 175.013 174.700 -0.105 0.000 0.925 128 T CA -0.294 61.757 62.100 -0.081 0.000 1.030 128 T CB 0.105 68.939 68.868 -0.057 0.000 0.905 128 T HN 0.155 nan 8.240 nan 0.000 0.502 129 I N 3.212 123.739 120.570 -0.073 0.000 2.441 129 I HA 0.363 4.534 4.170 0.001 0.000 0.295 129 I C 0.457 176.544 176.117 -0.051 0.000 0.994 129 I CA -1.134 60.125 61.300 -0.068 0.000 1.144 129 I CB 1.730 39.715 38.000 -0.025 0.000 1.314 129 I HN 0.444 nan 8.210 nan 0.000 0.445 130 K N 4.517 124.881 120.400 -0.060 0.000 2.297 130 K HA 0.544 4.865 4.320 0.001 0.000 0.286 130 K C -0.884 175.681 176.600 -0.059 0.000 1.053 130 K CA -0.365 55.882 56.287 -0.066 0.000 0.940 130 K CB 1.346 33.800 32.500 -0.077 0.000 1.019 130 K HN 0.297 nan 8.250 nan 0.000 0.475 131 V N 3.496 123.369 119.914 -0.068 0.000 2.531 131 V HA 0.161 4.282 4.120 0.001 0.000 0.301 131 V C -0.512 175.524 176.094 -0.097 0.000 1.034 131 V CA -1.313 60.941 62.300 -0.076 0.000 0.865 131 V CB 1.683 33.453 31.823 -0.088 0.000 0.995 131 V HN 0.717 nan 8.190 nan 0.000 0.424 132 N N 3.846 122.498 118.700 -0.080 0.000 2.520 132 N HA 0.377 5.118 4.740 0.001 0.000 0.273 132 N C -0.743 174.699 175.510 -0.113 0.000 1.155 132 N CA -0.454 52.549 53.050 -0.078 0.000 0.967 132 N CB 1.217 39.677 38.487 -0.046 0.000 1.092 132 N HN 0.341 nan 8.380 nan 0.000 0.457 133 L N 1.165 122.305 121.223 -0.138 0.000 2.275 133 L HA 0.390 4.730 4.340 0.001 0.000 0.288 133 L C 0.801 177.626 176.870 -0.075 0.000 1.046 133 L CA -0.080 54.652 54.840 -0.181 0.000 0.805 133 L CB 0.843 42.723 42.059 -0.298 0.000 1.193 133 L HN 0.475 nan 8.230 nan 0.000 0.426 134 T N 1.854 116.391 114.554 -0.028 0.000 2.879 134 T HA 0.321 4.672 4.350 0.001 0.000 0.290 134 T C 0.852 175.620 174.700 0.112 0.000 0.993 134 T CA -0.539 61.581 62.100 0.033 0.000 0.975 134 T CB 0.590 69.477 68.868 0.031 0.000 0.981 134 T HN 0.524 nan 8.240 nan 0.000 0.439 135 N N 2.794 121.552 118.700 0.097 0.000 2.571 135 N HA 0.064 4.805 4.740 0.001 0.000 0.189 135 N C 0.455 176.067 175.510 0.170 0.000 1.154 135 N CA 0.313 53.454 53.050 0.152 0.000 0.907 135 N CB -0.109 38.433 38.487 0.092 0.000 0.977 135 N HN 0.501 nan 8.380 nan 0.000 0.449 136 R N 1.623 122.180 120.500 0.096 0.000 2.446 136 R HA 0.050 4.390 4.340 0.001 0.000 0.325 136 R C -0.034 176.173 176.300 -0.155 0.000 0.997 136 R CA 0.194 56.296 56.100 0.003 0.000 1.010 136 R CB 0.294 30.595 30.300 0.001 0.000 0.946 136 R HN 0.094 nan 8.270 nan 0.000 0.422 137 K N 3.753 124.013 120.400 -0.235 0.000 2.436 137 K HA 0.011 4.331 4.320 0.001 0.000 0.282 137 K C 0.024 176.405 176.600 -0.366 0.000 1.044 137 K CA 0.374 56.360 56.287 -0.501 0.000 1.028 137 K CB 0.543 32.927 32.500 -0.192 0.000 0.919 137 K HN 0.200 nan 8.250 nan 0.000 0.474 138 R N 2.586 122.792 120.500 -0.490 0.000 2.337 138 R HA 0.148 4.488 4.340 0.001 0.000 0.319 138 R C 0.077 176.338 176.300 -0.065 0.000 0.954 138 R CA -0.291 55.711 56.100 -0.163 0.000 0.840 138 R CB 0.442 30.696 30.300 -0.076 0.000 1.164 138 R HN 0.631 nan 8.270 nan 0.000 0.472 139 F N 3.858 123.732 119.950 -0.127 0.000 2.104 139 F HA -0.026 4.502 4.527 0.002 0.000 0.288 139 F C 1.402 177.126 175.800 -0.126 0.000 1.107 139 F CA 1.253 59.195 58.000 -0.098 0.000 1.208 139 F CB 0.218 39.162 39.000 -0.094 0.000 1.033 139 F HN 0.418 nan 8.300 nan 0.000 0.478 140 L N -1.366 119.837 121.223 -0.033 0.000 2.102 140 L HA 0.071 4.411 4.340 0.001 0.000 0.202 140 L C -0.170 176.408 176.870 -0.487 0.000 1.076 140 L CA 0.812 55.439 54.840 -0.356 0.000 0.761 140 L CB -1.252 40.453 42.059 -0.590 0.000 0.921 140 L HN 0.088 nan 8.230 nan 0.000 0.444 141 Y N 1.621 121.943 120.300 0.037 0.000 2.712 141 Y HA 0.428 4.979 4.550 0.001 0.000 0.328 141 Y C -1.683 174.219 175.900 0.003 0.000 0.995 141 Y CA -2.243 55.861 58.100 0.006 0.000 1.283 141 Y CB 0.466 38.926 38.460 -0.000 0.000 1.092 141 Y HN -0.037 nan 8.280 nan 0.000 0.519 142 P HA -0.155 nan 4.420 nan 0.000 0.220 142 P C 0.027 177.379 177.300 0.087 0.000 1.148 142 P CA 0.938 64.095 63.100 0.095 0.000 0.803 142 P CB 0.735 32.483 31.700 0.080 0.000 0.782 143 L N -0.178 121.089 121.223 0.074 0.000 2.341 143 L HA 0.536 4.877 4.340 0.001 0.000 0.278 143 L C -0.982 175.906 176.870 0.029 0.000 1.005 143 L CA -1.056 53.801 54.840 0.029 0.000 0.818 143 L CB 1.486 43.541 42.059 -0.006 0.000 1.259 143 L HN -0.219 nan 8.230 nan 0.000 0.418 144 L N 5.710 126.942 121.223 0.014 0.000 2.356 144 L HA 0.589 4.930 4.340 0.001 0.000 0.277 144 L C -1.520 175.343 176.870 -0.012 0.000 0.996 144 L CA -0.491 54.352 54.840 0.005 0.000 0.822 144 L CB 1.390 43.465 42.059 0.027 0.000 1.256 144 L HN 0.615 nan 8.230 nan 0.000 0.413 145 L N 5.668 126.874 121.223 -0.029 0.000 2.280 145 L HA 0.566 4.906 4.340 0.001 0.000 0.287 145 L C 0.748 177.616 176.870 -0.003 0.000 1.023 145 L CA -0.412 54.421 54.840 -0.013 0.000 0.819 145 L CB 1.321 43.360 42.059 -0.033 0.000 1.212 145 L HN 0.734 nan 8.230 nan 0.000 0.420 146 G N 2.094 110.899 108.800 0.008 0.000 2.531 146 G HA2 0.284 4.245 3.960 0.001 0.000 0.281 146 G HA3 0.284 4.245 3.960 0.001 0.000 0.281 146 G C 0.746 175.658 174.900 0.020 0.000 1.382 146 G CA -0.479 44.627 45.100 0.010 0.000 1.045 146 G HN 0.639 nan 8.290 nan 0.000 0.533 147 R N -0.765 119.744 120.500 0.016 0.000 2.081 147 R HA -0.083 4.258 4.340 0.001 0.000 0.235 147 R C 1.957 178.270 176.300 0.022 0.000 1.131 147 R CA 1.559 57.672 56.100 0.022 0.000 0.960 147 R CB -0.233 30.074 30.300 0.013 0.000 0.856 147 R HN 0.446 nan 8.270 nan 0.000 0.436 148 D N 0.558 120.962 120.400 0.007 0.000 2.104 148 D HA -0.137 4.504 4.640 0.001 0.000 0.194 148 D C 1.813 178.111 176.300 -0.004 0.000 0.994 148 D CA 1.651 55.647 54.000 -0.007 0.000 0.830 148 D CB -0.218 40.569 40.800 -0.021 0.000 0.959 148 D HN 0.250 nan 8.370 nan 0.000 0.452 149 A N 0.437 123.269 122.820 0.020 0.000 1.873 149 A HA -0.094 4.227 4.320 0.001 0.000 0.215 149 A C 2.389 180.075 177.584 0.171 0.000 1.186 149 A CA 0.826 52.900 52.037 0.061 0.000 0.616 149 A CB -0.690 18.376 19.000 0.109 0.000 0.823 149 A HN 0.197 nan 8.150 nan 0.000 0.442 150 I N -0.202 120.458 120.570 0.150 0.000 2.286 150 I HA -0.265 3.906 4.170 0.001 0.000 0.248 150 I C 2.216 178.438 176.117 0.176 0.000 1.115 150 I CA 1.277 62.688 61.300 0.184 0.000 1.392 150 I CB -0.328 37.738 38.000 0.111 0.000 1.065 150 I HN 0.296 nan 8.210 nan 0.000 0.418 151 I N 0.474 121.100 120.570 0.093 0.000 2.315 151 I HA -0.274 3.897 4.170 0.001 0.000 0.248 151 I C 2.032 178.167 176.117 0.030 0.000 1.117 151 I CA 1.216 62.552 61.300 0.060 0.000 1.404 151 I CB -0.481 37.534 38.000 0.025 0.000 1.071 151 I HN 0.211 nan 8.210 nan 0.000 0.419 152 D N 0.855 121.235 120.400 -0.033 0.000 2.123 152 D HA -0.176 4.465 4.640 0.001 0.000 0.196 152 D C 1.843 178.023 176.300 -0.201 0.000 0.992 152 D CA 1.588 55.486 54.000 -0.170 0.000 0.833 152 D CB -0.253 40.349 40.800 -0.330 0.000 0.954 152 D HN 0.275 nan 8.370 nan 0.000 0.455 153 F N 0.222 120.186 119.950 0.024 0.000 2.811 153 F HA 0.054 4.581 4.527 0.001 0.000 0.301 153 F C 0.903 176.780 175.800 0.128 0.000 1.151 153 F CA 0.014 58.052 58.000 0.062 0.000 1.412 153 F CB -0.460 38.549 39.000 0.014 0.000 1.113 153 F HN -0.165 nan 8.300 nan 0.000 0.579 154 N N 0.567 119.398 118.700 0.218 0.000 2.740 154 N HA -0.149 4.592 4.740 0.001 0.000 0.248 154 N C -0.141 175.482 175.510 0.188 0.000 1.062 154 N CA 0.791 53.934 53.050 0.156 0.000 0.704 154 N CB -1.039 37.512 38.487 0.107 0.000 0.968 154 N HN 0.410 nan 8.380 nan 0.000 0.547 155 G N -1.329 107.631 108.800 0.266 0.000 2.454 155 G HA2 0.862 4.823 3.960 0.001 0.000 0.329 155 G HA3 0.862 4.823 3.960 0.001 0.000 0.329 155 G C -0.701 174.292 174.900 0.156 0.000 1.177 155 G CA 0.035 45.305 45.100 0.284 0.000 0.951 155 G HN 0.521 nan 8.290 nan 0.000 0.485 156 A N -0.253 122.612 122.820 0.075 0.000 2.354 156 A HA 0.803 5.124 4.320 0.001 0.000 0.321 156 A C -0.924 176.706 177.584 0.077 0.000 1.125 156 A CA -0.582 51.489 52.037 0.057 0.000 0.799 156 A CB 1.974 20.977 19.000 0.006 0.000 1.293 156 A HN 1.024 nan 8.150 nan 0.000 0.452 157 V N 1.905 121.860 119.914 0.069 0.000 2.409 157 V HA 0.344 4.464 4.120 0.001 0.000 0.291 157 V C -0.955 175.164 176.094 0.043 0.000 1.020 157 V CA -0.537 61.809 62.300 0.078 0.000 0.848 157 V CB 1.567 33.436 31.823 0.076 0.000 0.990 157 V HN 0.895 nan 8.190 nan 0.000 0.430 158 D N 7.485 127.909 120.400 0.040 0.000 2.412 158 D HA 0.346 4.987 4.640 0.001 0.000 0.224 158 D C -1.516 174.816 176.300 0.053 0.000 1.093 158 D CA -2.144 51.872 54.000 0.027 0.000 0.850 158 D CB 2.332 43.140 40.800 0.012 0.000 1.046 158 D HN 0.257 nan 8.370 nan 0.000 0.507 159 P HA 0.019 nan 4.420 nan 0.000 0.242 159 P C 0.791 178.113 177.300 0.036 0.000 1.197 159 P CA 0.204 63.317 63.100 0.020 0.000 0.765 159 P CB 0.291 31.919 31.700 -0.120 0.000 0.936 160 A N -0.419 122.423 122.820 0.036 0.000 2.119 160 A HA 0.102 4.423 4.320 0.001 0.000 0.216 160 A C 1.244 178.877 177.584 0.082 0.000 1.152 160 A CA 0.489 52.553 52.037 0.044 0.000 0.708 160 A CB -0.615 18.398 19.000 0.021 0.000 0.805 160 A HN 0.184 nan 8.150 nan 0.000 0.460 161 L N -0.010 121.268 121.223 0.092 0.000 2.334 161 L HA 0.569 4.910 4.340 0.001 0.000 0.272 161 L C 0.111 176.991 176.870 0.018 0.000 1.020 161 L CA -0.532 54.344 54.840 0.061 0.000 0.812 161 L CB 2.089 44.167 42.059 0.031 0.000 1.264 161 L HN 0.233 nan 8.230 nan 0.000 0.439 162 T N -2.776 111.744 114.554 -0.058 0.000 2.900 162 T HA 0.567 4.918 4.350 0.001 0.000 0.303 162 T C -0.218 174.397 174.700 -0.142 0.000 1.142 162 T CA -0.616 61.297 62.100 -0.312 0.000 1.007 162 T CB 1.136 69.752 68.868 -0.420 0.000 1.156 162 T HN 0.456 nan 8.240 nan 0.000 0.490 163 F N 0.396 120.293 119.950 -0.089 0.000 3.027 163 F HA -0.254 4.273 4.527 0.001 0.000 0.276 163 F C 1.817 177.605 175.800 -0.020 0.000 0.967 163 F CA 0.583 58.548 58.000 -0.058 0.000 0.929 163 F CB -2.328 36.641 39.000 -0.051 0.000 0.873 163 F HN 0.952 nan 8.300 nan 0.000 0.787 164 T N -4.597 110.016 114.554 0.099 0.000 3.023 164 T HA -0.124 4.227 4.350 0.001 0.000 0.266 164 T C 1.743 176.501 174.700 0.096 0.000 1.093 164 T CA 1.236 63.388 62.100 0.086 0.000 1.129 164 T CB -0.258 68.645 68.868 0.058 0.000 0.899 164 T HN 0.537 nan 8.240 nan 0.000 0.491 165 T N -1.328 113.297 114.554 0.118 0.000 3.215 165 T HA 0.374 4.725 4.350 0.001 0.000 0.254 165 T C 0.208 174.951 174.700 0.073 0.000 1.149 165 T CA -0.431 61.727 62.100 0.096 0.000 1.042 165 T CB -0.502 68.412 68.868 0.078 0.000 0.966 165 T HN 0.412 nan 8.240 nan 0.000 0.534 166 K N 0.000 120.454 120.400 0.089 0.000 2.780 166 K HA 0.000 4.321 4.320 0.001 0.000 0.191 166 K CA 0.000 56.323 56.287 0.060 0.000 0.838 166 K CB 0.000 32.519 32.500 0.031 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543