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 2e2h_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.583 174.600 -0.028 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 N N 1.117 119.793 118.700 -0.040 0.000 2.405 3 N HA 0.550 5.290 4.740 0.000 0.000 0.285 3 N C -0.529 174.932 175.510 -0.081 0.000 1.262 3 N CA -0.675 52.343 53.050 -0.053 0.000 0.773 3 N CB 1.461 39.919 38.487 -0.047 0.000 1.490 3 N HN 0.542 nan 8.380 nan 0.000 0.486 4 T N -0.474 114.033 114.554 -0.078 0.000 2.939 4 T HA 0.123 4.473 4.350 0.000 0.000 0.319 4 T C 1.461 176.053 174.700 -0.180 0.000 1.082 4 T CA -0.059 61.980 62.100 -0.101 0.000 1.133 4 T CB 0.705 69.542 68.868 -0.052 0.000 1.019 4 T HN 0.321 nan 8.240 nan 0.000 0.548 5 L N 0.117 121.170 121.223 -0.283 0.000 2.546 5 L HA 0.277 4.617 4.340 0.000 0.000 0.185 5 L C 1.516 177.961 176.870 -0.707 0.000 1.247 5 L CA 0.397 54.824 54.840 -0.688 0.000 0.848 5 L CB -0.159 41.316 42.059 -0.973 0.000 1.133 5 L HN 0.593 nan 8.230 nan 0.000 0.504 6 F N -0.929 119.050 119.950 0.049 0.000 2.376 6 F HA 0.282 4.809 4.527 0.000 0.000 0.234 6 F C -0.127 175.713 175.800 0.066 0.000 1.010 6 F CA -0.204 57.831 58.000 0.058 0.000 1.100 6 F CB -0.268 38.762 39.000 0.050 0.000 1.360 6 F HN 0.087 nan 8.300 nan 0.000 0.649 7 D N 0.462 121.039 120.400 0.295 0.000 10.405 7 D HA -0.091 4.549 4.640 0.000 0.000 0.309 7 D C -1.332 175.069 176.300 0.169 0.000 2.986 7 D CA 0.434 54.554 54.000 0.200 0.000 2.704 7 D CB -0.334 40.554 40.800 0.146 0.000 1.147 7 D HN 0.417 nan 8.370 nan 0.000 0.881 8 D N 1.832 122.312 120.400 0.134 0.000 2.671 8 D HA 0.471 5.111 4.640 0.000 0.000 0.273 8 D C -0.683 175.522 176.300 -0.159 0.000 1.264 8 D CA -0.496 53.450 54.000 -0.091 0.000 0.788 8 D CB 1.178 41.782 40.800 -0.326 0.000 1.324 8 D HN 0.363 nan 8.370 nan 0.000 0.424 9 I N 1.753 122.126 120.570 -0.328 0.000 2.359 9 I HA 0.401 4.571 4.170 0.000 0.000 0.294 9 I C -0.543 175.311 176.117 -0.439 0.000 0.987 9 I CA -0.511 60.668 61.300 -0.201 0.000 1.225 9 I CB 0.953 38.904 38.000 -0.082 0.000 1.366 9 I HN 0.147 nan 8.210 nan 0.000 0.466 10 F N 3.646 123.621 119.950 0.042 0.000 2.577 10 F HA 0.513 5.040 4.527 0.000 0.000 0.318 10 F C -0.014 175.805 175.800 0.031 0.000 1.065 10 F CA -0.660 57.359 58.000 0.030 0.000 0.929 10 F CB 1.761 40.776 39.000 0.024 0.000 1.237 10 F HN 0.333 nan 8.300 nan 0.000 0.468 11 Q N 1.432 121.364 119.800 0.221 0.000 2.340 11 Q HA 0.540 4.880 4.340 0.000 0.000 0.268 11 Q C -1.528 174.536 176.000 0.106 0.000 1.031 11 Q CA -0.830 55.048 55.803 0.126 0.000 0.804 11 Q CB 2.429 31.214 28.738 0.078 0.000 1.286 11 Q HN 0.563 nan 8.270 nan 0.000 0.448 12 V N 3.516 123.473 119.914 0.072 0.000 2.479 12 V HA -0.005 4.115 4.120 0.000 0.000 0.281 12 V C 1.014 177.129 176.094 0.035 0.000 1.031 12 V CA 0.866 63.193 62.300 0.045 0.000 1.038 12 V CB 0.864 32.702 31.823 0.024 0.000 0.981 12 V HN 0.982 nan 8.190 nan 0.000 0.478 13 S N 2.949 118.669 115.700 0.032 0.000 2.502 13 S HA 0.246 4.716 4.470 0.000 0.000 0.228 13 S C 0.442 175.053 174.600 0.018 0.000 1.061 13 S CA -0.219 57.996 58.200 0.026 0.000 0.935 13 S CB 0.510 63.728 63.200 0.030 0.000 0.809 13 S HN 0.730 nan 8.310 nan 0.000 0.510 14 E N 0.018 120.228 120.200 0.016 0.000 2.321 14 E HA 0.522 4.872 4.350 0.000 0.000 0.278 14 E C -2.255 174.351 176.600 0.009 0.000 0.902 14 E CA -0.587 55.821 56.400 0.012 0.000 0.758 14 E CB 2.876 32.584 29.700 0.014 0.000 1.213 14 E HN 0.081 nan 8.360 nan 0.000 0.426 15 V N 4.750 124.669 119.914 0.008 0.000 2.304 15 V HA 0.300 4.420 4.120 0.000 0.000 0.278 15 V C -1.182 174.921 176.094 0.015 0.000 1.018 15 V CA -0.382 61.922 62.300 0.007 0.000 0.814 15 V CB 1.356 33.177 31.823 -0.004 0.000 1.021 15 V HN 0.671 nan 8.190 nan 0.000 0.440 16 D N 8.691 129.105 120.400 0.024 0.000 2.454 16 D HA 0.378 5.018 4.640 0.000 0.000 0.225 16 D C -2.284 174.046 176.300 0.049 0.000 1.081 16 D CA -1.420 52.599 54.000 0.032 0.000 0.864 16 D CB 2.160 42.980 40.800 0.034 0.000 1.040 16 D HN 0.422 nan 8.370 nan 0.000 0.517 17 P HA 0.147 nan 4.420 nan 0.000 0.231 17 P C 0.305 177.650 177.300 0.075 0.000 1.756 17 P CA -0.312 62.826 63.100 0.064 0.000 0.990 17 P CB -0.262 31.464 31.700 0.045 0.000 1.973 18 G N 2.612 111.473 108.800 0.100 0.000 2.508 18 G HA2 0.056 4.016 3.960 0.000 0.000 0.301 18 G HA3 0.056 4.016 3.960 0.000 0.000 0.301 18 G C 0.555 175.483 174.900 0.047 0.000 0.965 18 G CA -0.493 44.652 45.100 0.076 0.000 1.339 18 G HN 0.181 nan 8.290 nan 0.000 0.455 19 R N 0.201 120.676 120.500 -0.041 0.000 3.322 19 R HA -0.193 4.147 4.340 0.000 0.000 0.253 19 R C -0.959 175.114 176.300 -0.378 0.000 0.987 19 R CA 1.089 57.079 56.100 -0.183 0.000 0.666 19 R CB -2.374 27.785 30.300 -0.235 0.000 1.072 19 R HN 0.734 nan 8.270 nan 0.000 0.447 20 Y N -2.087 118.219 120.300 0.010 0.000 2.670 20 Y HA 0.342 4.892 4.550 0.000 0.000 0.334 20 Y C 1.192 177.101 175.900 0.015 0.000 1.185 20 Y CA -1.003 57.105 58.100 0.014 0.000 1.053 20 Y CB 1.419 39.890 38.460 0.018 0.000 1.298 20 Y HN -0.203 nan 8.280 nan 0.000 0.459 21 N N 0.056 118.888 118.700 0.220 0.000 2.594 21 N HA 0.126 4.866 4.740 0.000 0.000 0.237 21 N C -0.825 174.742 175.510 0.095 0.000 1.057 21 N CA 0.287 53.409 53.050 0.119 0.000 0.883 21 N CB 0.518 39.055 38.487 0.084 0.000 1.538 21 N HN 0.460 nan 8.380 nan 0.000 0.451 22 K N 1.466 121.920 120.400 0.090 0.000 2.118 22 K HA 0.476 4.796 4.320 0.000 0.000 0.267 22 K C -0.418 176.186 176.600 0.006 0.000 0.991 22 K CA -0.455 55.863 56.287 0.052 0.000 0.916 22 K CB 2.427 34.951 32.500 0.040 0.000 1.041 22 K HN -0.226 nan 8.250 nan 0.000 0.455 23 V N 1.193 121.104 119.914 -0.005 0.000 3.418 23 V HA -0.213 3.907 4.120 0.000 0.000 0.479 23 V C -0.489 175.551 176.094 -0.090 0.000 0.682 23 V CA -0.028 62.228 62.300 -0.072 0.000 2.011 23 V CB -1.272 30.431 31.823 -0.199 0.000 2.457 23 V HN 1.066 nan 8.190 nan 0.000 0.501 24 C N 6.432 125.720 119.300 -0.020 0.000 2.771 24 C HA 0.890 5.350 4.460 0.000 0.000 0.333 24 C C 0.455 175.447 174.990 0.003 0.000 1.267 24 C CA -0.783 58.242 59.018 0.012 0.000 1.721 24 C CB 1.955 29.715 27.740 0.032 0.000 2.222 24 C HN 1.064 nan 8.230 nan 0.000 0.485 25 R N 1.978 122.494 120.500 0.026 0.000 2.297 25 R HA 0.710 5.050 4.340 0.000 0.000 0.308 25 R C -1.281 175.025 176.300 0.011 0.000 1.029 25 R CA -0.263 55.849 56.100 0.021 0.000 0.929 25 R CB 0.782 31.106 30.300 0.040 0.000 1.046 25 R HN 0.655 nan 8.270 nan 0.000 0.461 26 I N 2.838 123.406 120.570 -0.003 0.000 2.436 26 I HA 0.242 4.412 4.170 0.000 0.000 0.289 26 I C -1.111 174.996 176.117 -0.016 0.000 1.010 26 I CA -0.538 60.755 61.300 -0.013 0.000 1.098 26 I CB 1.884 39.867 38.000 -0.028 0.000 1.266 26 I HN 0.635 nan 8.210 nan 0.000 0.434 27 E N 6.037 126.234 120.200 -0.005 0.000 2.092 27 E HA 0.773 5.123 4.350 0.000 0.000 0.271 27 E C -1.372 175.233 176.600 0.008 0.000 0.919 27 E CA -0.468 55.932 56.400 -0.001 0.000 0.760 27 E CB 1.060 30.767 29.700 0.011 0.000 1.106 27 E HN 0.640 nan 8.360 nan 0.000 0.408 28 A N 3.159 125.980 122.820 0.000 0.000 2.350 28 A HA 0.866 5.186 4.320 0.000 0.000 0.324 28 A C -0.674 176.977 177.584 0.111 0.000 1.118 28 A CA -0.324 51.743 52.037 0.050 0.000 0.783 28 A CB 1.525 20.541 19.000 0.025 0.000 1.236 28 A HN 0.689 nan 8.150 nan 0.000 0.457 29 A N 0.761 123.677 122.820 0.160 0.000 2.294 29 A HA 0.764 5.084 4.320 0.000 0.000 0.330 29 A C 0.341 178.084 177.584 0.266 0.000 1.133 29 A CA -0.343 51.800 52.037 0.177 0.000 0.836 29 A CB 0.930 19.987 19.000 0.095 0.000 1.190 29 A HN 1.139 nan 8.150 nan 0.000 0.492 30 S N -0.111 115.695 115.700 0.178 0.000 2.525 30 S HA 0.481 4.951 4.470 0.000 0.000 0.278 30 S C 0.129 174.662 174.600 -0.111 0.000 1.234 30 S CA -0.313 57.856 58.200 -0.050 0.000 1.058 30 S CB 0.260 63.427 63.200 -0.055 0.000 0.983 30 S HN 0.706 nan 8.310 nan 0.000 0.495 31 T N 4.516 118.940 114.554 -0.218 0.000 2.814 31 T HA 0.343 4.693 4.350 0.000 0.000 0.297 31 T C 1.031 175.673 174.700 -0.096 0.000 0.956 31 T CA 0.420 62.447 62.100 -0.121 0.000 1.123 31 T CB 0.576 69.378 68.868 -0.111 0.000 0.902 31 T HN 0.963 nan 8.240 nan 0.000 0.528 32 T N 1.440 115.967 114.554 -0.046 0.000 12.862 32 T HA -0.213 4.137 4.350 0.000 0.000 0.413 32 T C 0.319 175.014 174.700 -0.009 0.000 1.489 32 T CA 0.816 62.902 62.100 -0.023 0.000 2.437 32 T CB -0.950 67.905 68.868 -0.021 0.000 2.763 32 T HN 0.752 nan 8.240 nan 0.000 0.666 33 Q N 2.634 122.429 119.800 -0.008 0.000 2.377 33 Q HA 0.354 4.694 4.340 0.000 0.000 0.249 33 Q C 0.132 176.148 176.000 0.027 0.000 1.005 33 Q CA -0.350 55.470 55.803 0.030 0.000 0.912 33 Q CB 1.124 29.914 28.738 0.087 0.000 1.223 33 Q HN 0.488 nan 8.270 nan 0.000 0.459 34 D N 1.913 122.329 120.400 0.028 0.000 2.144 34 D HA -0.171 4.469 4.640 0.000 0.000 0.200 34 D C 0.886 177.204 176.300 0.031 0.000 0.978 34 D CA 1.202 55.217 54.000 0.024 0.000 0.833 34 D CB 0.209 41.020 40.800 0.018 0.000 0.961 34 D HN 0.625 nan 8.370 nan 0.000 0.470 35 Q N 0.491 120.315 119.800 0.039 0.000 2.945 35 Q HA 0.248 4.588 4.340 0.000 0.000 0.323 35 Q C -0.304 175.716 176.000 0.034 0.000 1.188 35 Q CA -0.177 55.647 55.803 0.036 0.000 0.929 35 Q CB -0.359 28.405 28.738 0.043 0.000 1.531 35 Q HN 0.098 nan 8.270 nan 0.000 0.444 36 C N 1.609 120.930 119.300 0.036 0.000 3.006 36 C HA 0.588 5.048 4.460 0.000 0.000 0.359 36 C C -1.493 173.537 174.990 0.066 0.000 1.103 36 C CA -0.553 58.490 59.018 0.042 0.000 1.286 36 C CB 1.670 29.445 27.740 0.057 0.000 1.694 36 C HN 0.863 nan 8.230 nan 0.000 0.511 37 K N 3.785 124.212 120.400 0.046 0.000 2.444 37 K HA 0.940 5.260 4.320 0.000 0.000 0.252 37 K C -1.803 174.802 176.600 0.009 0.000 0.993 37 K CA -0.874 55.440 56.287 0.045 0.000 0.847 37 K CB 2.179 34.691 32.500 0.019 0.000 1.340 37 K HN 0.524 nan 8.250 nan 0.000 0.446 38 L N 0.437 121.649 121.223 -0.017 0.000 2.493 38 L HA 0.452 4.792 4.340 0.000 0.000 0.265 38 L C -1.779 175.049 176.870 -0.071 0.000 0.954 38 L CA 0.180 54.959 54.840 -0.102 0.000 0.844 38 L CB 2.700 44.586 42.059 -0.288 0.000 1.302 38 L HN 0.906 nan 8.230 nan 0.000 0.405 39 T N 4.200 118.721 114.554 -0.054 0.000 2.841 39 T HA 0.781 5.131 4.350 0.000 0.000 0.285 39 T C -1.092 173.599 174.700 -0.014 0.000 0.991 39 T CA -0.486 61.601 62.100 -0.021 0.000 0.966 39 T CB 1.643 70.519 68.868 0.013 0.000 0.962 39 T HN 0.565 nan 8.240 nan 0.000 0.438 40 L N 1.350 122.563 121.223 -0.017 0.000 2.465 40 L HA 0.637 4.977 4.340 0.000 0.000 0.257 40 L C -1.841 175.031 176.870 0.003 0.000 0.988 40 L CA -0.500 54.340 54.840 -0.001 0.000 0.827 40 L CB 2.405 44.429 42.059 -0.057 0.000 1.397 40 L HN 0.520 nan 8.230 nan 0.000 0.410 41 D N 4.973 125.393 120.400 0.033 0.000 2.454 41 D HA 0.390 5.030 4.640 0.000 0.000 0.225 41 D C -0.600 175.704 176.300 0.007 0.000 1.081 41 D CA 0.036 54.048 54.000 0.020 0.000 0.864 41 D CB 1.488 42.310 40.800 0.037 0.000 1.040 41 D HN 0.263 nan 8.370 nan 0.000 0.517 42 I N 2.427 122.986 120.570 -0.018 0.000 2.355 42 I HA 0.073 4.243 4.170 0.000 0.000 0.288 42 I C 0.664 176.857 176.117 0.127 0.000 0.999 42 I CA -0.670 60.616 61.300 -0.024 0.000 1.163 42 I CB 1.164 39.106 38.000 -0.097 0.000 1.316 42 I HN 0.157 nan 8.210 nan 0.000 0.454 43 N N 6.561 125.443 118.700 0.303 0.000 2.394 43 N HA -0.022 4.718 4.740 0.000 0.000 0.288 43 N C 0.890 176.545 175.510 0.242 0.000 1.272 43 N CA 0.258 53.447 53.050 0.230 0.000 1.004 43 N CB 0.872 39.476 38.487 0.194 0.000 1.393 43 N HN 0.396 nan 8.380 nan 0.000 0.488 44 V N 2.959 122.952 119.914 0.132 0.000 2.759 44 V HA -0.106 4.014 4.120 0.000 0.000 0.256 44 V C 2.064 178.205 176.094 0.080 0.000 1.080 44 V CA 1.182 63.535 62.300 0.088 0.000 1.101 44 V CB -0.461 31.384 31.823 0.035 0.000 0.698 44 V HN 0.661 nan 8.190 nan 0.000 0.477 45 E N -0.539 119.710 120.200 0.082 0.000 2.511 45 E HA 0.007 4.358 4.350 0.000 0.000 0.196 45 E C 1.646 178.292 176.600 0.077 0.000 1.066 45 E CA 0.414 56.852 56.400 0.064 0.000 0.871 45 E CB 0.240 29.970 29.700 0.050 0.000 0.863 45 E HN 0.560 nan 8.360 nan 0.000 0.520 46 L N -0.847 120.451 121.223 0.125 0.000 2.803 46 L HA 0.228 4.568 4.340 0.000 0.000 0.246 46 L C -0.171 176.865 176.870 0.277 0.000 1.100 46 L CA -0.123 54.799 54.840 0.136 0.000 0.919 46 L CB 0.965 43.056 42.059 0.053 0.000 1.285 46 L HN -0.007 nan 8.230 nan 0.000 0.522 47 F N 3.026 123.058 119.950 0.137 0.000 3.164 47 F HA 0.463 4.990 4.527 0.000 0.000 0.375 47 F C -2.695 173.166 175.800 0.101 0.000 1.257 47 F CA -2.380 55.717 58.000 0.163 0.000 1.171 47 F CB 1.164 40.380 39.000 0.360 0.000 1.588 47 F HN -0.247 nan 8.300 nan 0.000 0.604 48 P HA 0.283 nan 4.420 nan 0.000 0.269 48 P C -1.141 175.862 177.300 -0.495 0.000 1.209 48 P CA -0.032 62.897 63.100 -0.287 0.000 0.776 48 P CB 2.062 33.658 31.700 -0.173 0.000 0.876 49 V N 1.659 121.402 119.914 -0.285 0.000 2.577 49 V HA 0.477 4.597 4.120 0.000 0.000 0.294 49 V C 0.375 176.398 176.094 -0.118 0.000 1.052 49 V CA -0.685 61.474 62.300 -0.236 0.000 0.891 49 V CB 1.400 33.109 31.823 -0.190 0.000 1.017 49 V HN 0.835 nan 8.190 nan 0.000 0.436 50 A N 3.790 126.554 122.820 -0.094 0.000 2.257 50 A HA 0.955 5.275 4.320 0.000 0.000 0.290 50 A C 0.598 178.162 177.584 -0.033 0.000 1.201 50 A CA 0.107 52.113 52.037 -0.051 0.000 0.863 50 A CB 0.602 19.577 19.000 -0.042 0.000 1.256 50 A HN 1.446 nan 8.150 nan 0.000 0.506 51 A N -1.468 121.342 122.820 -0.017 0.000 2.371 51 A HA 0.491 4.811 4.320 0.000 0.000 0.257 51 A C 0.399 177.982 177.584 -0.001 0.000 1.089 51 A CA 0.346 52.379 52.037 -0.006 0.000 0.794 51 A CB -0.373 18.626 19.000 -0.001 0.000 1.029 51 A HN 1.074 nan 8.150 nan 0.000 0.488 52 Q N -0.338 119.467 119.800 0.008 0.000 2.494 52 Q HA -0.189 4.151 4.340 0.000 0.000 0.272 52 Q C -1.049 174.961 176.000 0.016 0.000 1.145 52 Q CA 1.160 56.972 55.803 0.015 0.000 0.943 52 Q CB -1.550 27.196 28.738 0.013 0.000 1.338 52 Q HN 0.886 nan 8.270 nan 0.000 0.492 53 D N 0.467 120.876 120.400 0.014 0.000 2.255 53 D HA 0.330 4.970 4.640 0.000 0.000 0.249 53 D C 0.056 176.385 176.300 0.049 0.000 1.078 53 D CA -0.014 53.997 54.000 0.018 0.000 0.896 53 D CB 0.936 41.731 40.800 -0.009 0.000 1.194 53 D HN 0.223 nan 8.370 nan 0.000 0.429 54 S N 1.398 117.133 115.700 0.059 0.000 2.525 54 S HA 0.793 5.264 4.470 0.000 0.000 0.290 54 S C -0.396 174.274 174.600 0.117 0.000 1.152 54 S CA -0.841 57.410 58.200 0.085 0.000 1.072 54 S CB 0.746 63.984 63.200 0.064 0.000 1.027 54 S HN 0.371 nan 8.310 nan 0.000 0.500 55 L N 1.175 122.492 121.223 0.156 0.000 2.250 55 L HA 0.765 5.105 4.340 0.000 0.000 0.252 55 L C -0.595 176.398 176.870 0.206 0.000 1.054 55 L CA -1.099 53.858 54.840 0.195 0.000 0.856 55 L CB 2.177 44.365 42.059 0.214 0.000 1.443 55 L HN 0.741 nan 8.230 nan 0.000 0.427 56 T N -0.505 114.178 114.554 0.216 0.000 2.886 56 T HA 0.660 5.010 4.350 0.000 0.000 0.292 56 T C -0.783 174.062 174.700 0.242 0.000 1.012 56 T CA -0.601 61.638 62.100 0.232 0.000 0.982 56 T CB 2.208 71.212 68.868 0.226 0.000 1.018 56 T HN 0.254 nan 8.240 nan 0.000 0.451 57 V N 2.947 123.019 119.914 0.263 0.000 2.443 57 V HA 0.356 4.476 4.120 0.000 0.000 0.272 57 V C 0.021 176.198 176.094 0.138 0.000 1.002 57 V CA -0.673 61.739 62.300 0.188 0.000 0.840 57 V CB 1.205 33.173 31.823 0.242 0.000 1.042 57 V HN 1.084 nan 8.190 nan 0.000 0.446 58 T N 4.824 119.351 114.554 -0.045 0.000 2.922 58 T HA 0.530 4.880 4.350 0.000 0.000 0.285 58 T C 0.881 175.550 174.700 -0.053 0.000 1.005 58 T CA -0.322 61.719 62.100 -0.097 0.000 1.061 58 T CB 1.999 70.630 68.868 -0.395 0.000 1.007 58 T HN 0.230 nan 8.240 nan 0.000 0.502 59 I N 0.722 121.332 120.570 0.067 0.000 3.649 59 I HA 0.426 4.596 4.170 0.000 0.000 0.234 59 I C 1.422 177.577 176.117 0.063 0.000 1.053 59 I CA 0.693 62.078 61.300 0.142 0.000 1.538 59 I CB -1.358 36.920 38.000 0.464 0.000 1.445 59 I HN 0.859 nan 8.210 nan 0.000 0.464 60 A N 1.083 123.905 122.820 0.004 0.000 6.325 60 A HA -0.102 4.218 4.320 0.000 0.000 0.352 60 A C 0.454 178.089 177.584 0.085 0.000 1.933 60 A CA 0.627 52.648 52.037 -0.027 0.000 0.613 60 A CB -1.629 17.320 19.000 -0.085 0.000 1.856 60 A HN 1.139 nan 8.150 nan 0.000 0.410 61 S N -2.486 113.245 115.700 0.052 0.000 2.586 61 S HA 0.571 5.041 4.470 0.000 0.000 0.218 61 S C 0.178 174.819 174.600 0.069 0.000 0.761 61 S CA 0.978 59.294 58.200 0.195 0.000 0.999 61 S CB -0.301 63.013 63.200 0.188 0.000 1.634 61 S HN 2.597 nan 8.310 nan 0.000 0.482 62 S N 0.750 116.332 115.700 -0.197 0.000 3.640 62 S HA 0.498 4.968 4.470 0.000 0.000 0.246 62 S C -0.055 174.325 174.600 -0.367 0.000 1.133 62 S CA -0.159 57.928 58.200 -0.187 0.000 0.882 62 S CB -0.002 63.145 63.200 -0.090 0.000 1.015 62 S HN 0.390 nan 8.310 nan 0.000 0.469 77 R N 2.740 123.266 120.500 0.044 0.000 1.455 77 R HA -0.113 4.227 4.340 0.000 0.000 0.377 77 R C -0.138 176.199 176.300 0.062 0.000 1.322 77 R CA 0.709 56.834 56.100 0.043 0.000 1.342 77 R CB -1.955 28.367 30.300 0.038 0.000 3.714 77 R HN 0.818 nan 8.270 nan 0.000 0.468 78 S N 3.315 119.046 115.700 0.052 0.000 2.612 78 S HA 0.207 4.677 4.470 0.000 0.000 0.253 78 S C -0.042 174.637 174.600 0.131 0.000 1.346 78 S CA -0.126 58.123 58.200 0.081 0.000 0.976 78 S CB 0.588 63.820 63.200 0.052 0.000 0.949 78 S HN 0.640 nan 8.310 nan 0.000 0.584 79 W N 1.496 122.776 121.300 -0.032 0.000 2.335 79 W HA 0.494 5.154 4.660 -0.000 0.000 0.307 79 W C 0.368 176.869 176.519 -0.030 0.000 1.117 79 W CA -0.980 56.339 57.345 -0.042 0.000 1.228 79 W CB 0.712 30.133 29.460 -0.065 0.000 1.240 79 W HN 0.676 nan 8.180 nan 0.000 0.468 80 R N 6.259 126.380 120.500 -0.632 0.000 2.649 80 R HA 0.292 4.632 4.340 0.000 0.000 0.270 80 R C -1.502 174.103 176.300 -1.158 0.000 1.105 80 R CA -1.179 54.538 56.100 -0.638 0.000 1.193 80 R CB 0.092 30.105 30.300 -0.478 0.000 1.120 80 R HN 0.317 nan 8.270 nan 0.000 0.561 81 P HA 0.085 nan 4.420 nan 0.000 0.341 81 P C -2.062 174.921 177.300 -0.529 0.000 1.407 81 P CA -0.050 62.697 63.100 -0.588 0.000 0.837 81 P CB -0.405 31.155 31.700 -0.232 0.000 2.024 82 P HA 0.062 nan 4.420 nan 0.000 0.204 82 P C 0.423 177.632 177.300 -0.152 0.000 1.180 82 P CA 1.141 64.128 63.100 -0.188 0.000 0.897 82 P CB -0.202 31.444 31.700 -0.091 0.000 0.737 83 Q N -2.045 117.692 119.800 -0.104 0.000 2.427 83 Q HA -0.104 4.236 4.340 0.000 0.000 0.222 83 Q C -0.175 175.790 176.000 -0.057 0.000 0.663 83 Q CA 0.617 56.373 55.803 -0.078 0.000 1.304 83 Q CB -2.808 25.878 28.738 -0.087 0.000 1.226 83 Q HN 0.306 nan 8.270 nan 0.000 0.851 84 A N 1.211 124.001 122.820 -0.050 0.000 2.407 84 A HA 0.299 4.619 4.320 0.000 0.000 0.303 84 A C 1.331 178.897 177.584 -0.030 0.000 0.910 84 A CA 1.155 53.171 52.037 -0.036 0.000 1.219 84 A CB -1.096 17.889 19.000 -0.025 0.000 0.726 84 A HN 1.693 nan 8.150 nan 0.000 0.375 85 G N 2.996 111.779 108.800 -0.029 0.000 2.891 85 G HA2 0.102 4.062 3.960 0.000 0.000 0.336 85 G HA3 0.102 4.062 3.960 0.000 0.000 0.336 85 G C 0.313 175.189 174.900 -0.040 0.000 0.202 85 G CA 1.140 46.221 45.100 -0.032 0.000 1.222 85 G HN 1.488 nan 8.290 nan 0.000 0.344 86 D N -1.101 119.280 120.400 -0.032 0.000 2.846 86 D HA -0.144 4.496 4.640 0.000 0.000 0.231 86 D C 0.776 177.062 176.300 -0.022 0.000 1.102 86 D CA 0.813 54.800 54.000 -0.021 0.000 0.744 86 D CB -0.569 40.220 40.800 -0.018 0.000 1.092 86 D HN 0.713 nan 8.370 nan 0.000 0.437 87 R N 0.877 121.361 120.500 -0.026 0.000 2.291 87 R HA 0.506 4.846 4.340 0.000 0.000 0.333 87 R C -0.015 176.279 176.300 -0.010 0.000 1.082 87 R CA 0.425 56.512 56.100 -0.021 0.000 0.948 87 R CB 0.740 31.024 30.300 -0.027 0.000 1.009 87 R HN 0.198 nan 8.270 nan 0.000 0.460 88 S N 1.834 117.531 115.700 -0.005 0.000 3.327 88 S HA -0.097 4.373 4.470 0.000 0.000 0.844 88 S C -0.205 174.404 174.600 0.015 0.000 1.110 88 S CA 0.453 58.653 58.200 -0.000 0.000 1.105 88 S CB -0.101 63.092 63.200 -0.012 0.000 0.752 88 S HN 0.983 nan 8.310 nan 0.000 0.279 89 L N -1.828 119.411 121.223 0.028 0.000 1.125 89 L HA 0.332 4.672 4.340 0.000 0.000 0.501 89 L C -0.026 176.912 176.870 0.114 0.000 0.786 89 L CA 1.837 56.705 54.840 0.046 0.000 2.106 89 L CB -2.046 40.026 42.059 0.022 0.000 1.245 89 L HN 1.770 nan 8.230 nan 0.000 0.456 90 A N 0.176 123.048 122.820 0.086 0.000 1.563 90 A HA 0.423 4.743 4.320 0.000 0.000 0.136 90 A C 0.976 178.557 177.584 -0.005 0.000 1.513 90 A CA 1.642 53.734 52.037 0.092 0.000 2.423 90 A CB -0.508 18.567 19.000 0.125 0.000 2.489 90 A HN 0.320 nan 8.150 nan 0.000 1.317 91 D N -0.103 120.298 120.400 0.002 0.000 4.667 91 D HA -0.247 4.393 4.640 0.000 0.000 0.276 91 D C 0.241 176.510 176.300 -0.053 0.000 1.762 91 D CA 2.373 56.362 54.000 -0.018 0.000 1.326 91 D CB -0.506 40.280 40.800 -0.024 0.000 0.765 91 D HN 0.380 nan 8.370 nan 0.000 1.041 92 D N -0.502 119.821 120.400 -0.128 0.000 3.060 92 D HA 0.137 4.777 4.640 0.000 0.000 0.245 92 D C -0.786 175.169 176.300 -0.574 0.000 1.274 92 D CA 0.115 53.950 54.000 -0.276 0.000 0.864 92 D CB -0.366 40.248 40.800 -0.309 0.000 1.073 92 D HN 0.422 nan 8.370 nan 0.000 0.473 93 Y N 0.298 120.596 120.300 -0.004 0.000 2.301 93 Y HA 0.100 4.650 4.550 0.000 0.000 0.325 93 Y C 0.843 176.723 175.900 -0.033 0.000 1.103 93 Y CA -0.990 57.101 58.100 -0.015 0.000 1.182 93 Y CB 1.576 40.033 38.460 -0.005 0.000 1.139 93 Y HN -0.156 nan 8.280 nan 0.000 0.443 94 D N 1.480 121.923 120.400 0.072 0.000 2.121 94 D HA -0.177 4.463 4.640 0.000 0.000 0.209 94 D C 0.304 176.573 176.300 -0.052 0.000 0.981 94 D CA 0.934 54.929 54.000 -0.008 0.000 0.875 94 D CB -0.311 40.463 40.800 -0.042 0.000 1.016 94 D HN 0.463 nan 8.370 nan 0.000 0.452 95 Y N 2.093 122.210 120.300 -0.304 0.000 2.674 95 Y HA 0.205 4.755 4.550 0.000 0.000 0.354 95 Y C -0.624 175.147 175.900 -0.215 0.000 1.089 95 Y CA -0.352 57.548 58.100 -0.334 0.000 1.444 95 Y CB 0.112 38.189 38.460 -0.637 0.000 1.187 95 Y HN -0.303 nan 8.280 nan 0.000 0.523 96 V N 7.727 127.591 119.914 -0.084 0.000 2.555 96 V HA 0.472 4.592 4.120 0.000 0.000 0.302 96 V C -0.105 175.916 176.094 -0.121 0.000 1.038 96 V CA -0.929 61.353 62.300 -0.029 0.000 0.887 96 V CB 1.766 33.604 31.823 0.026 0.000 0.991 96 V HN 0.772 nan 8.190 nan 0.000 0.434 97 M N 3.412 122.916 119.600 -0.160 0.000 2.658 97 M HA 0.575 5.055 4.480 0.000 0.000 0.295 97 M C -1.718 174.453 176.300 -0.214 0.000 1.248 97 M CA -0.750 54.392 55.300 -0.264 0.000 0.843 97 M CB 3.022 35.321 32.600 -0.502 0.000 1.749 97 M HN 0.709 nan 8.290 nan 0.000 0.464 98 Y N -0.249 119.906 120.300 -0.241 0.000 2.425 98 Y HA 0.772 5.322 4.550 0.000 0.000 0.344 98 Y C -0.504 175.479 175.900 0.137 0.000 0.969 98 Y CA -0.214 57.741 58.100 -0.240 0.000 1.052 98 Y CB 2.001 40.175 38.460 -0.477 0.000 1.215 98 Y HN 0.738 nan 8.280 nan 0.000 0.451 99 G N 1.730 110.174 108.800 -0.592 0.000 2.731 99 G HA2 0.577 4.537 3.960 0.000 0.000 0.309 99 G HA3 0.577 4.537 3.960 0.000 0.000 0.309 99 G C -1.641 172.878 174.900 -0.635 0.000 1.273 99 G CA -0.912 43.879 45.100 -0.515 0.000 0.798 99 G HN 0.547 nan 8.290 nan 0.000 0.509 100 T N -0.035 114.309 114.554 -0.349 0.000 2.912 100 T HA 0.708 5.058 4.350 0.000 0.000 0.299 100 T C -0.049 174.791 174.700 0.234 0.000 1.052 100 T CA 0.095 62.142 62.100 -0.089 0.000 0.996 100 T CB 1.689 70.501 68.868 -0.094 0.000 1.070 100 T HN 1.139 nan 8.240 nan 0.000 0.465 101 A N 1.842 124.835 122.820 0.288 0.000 2.316 101 A HA 0.796 5.117 4.320 0.000 0.000 0.284 101 A C -0.337 177.308 177.584 0.102 0.000 1.115 101 A CA -0.465 51.652 52.037 0.134 0.000 0.812 101 A CB 0.195 19.279 19.000 0.140 0.000 1.064 101 A HN 1.024 nan 8.150 nan 0.000 0.489 102 Y N 0.533 120.600 120.300 -0.388 0.000 2.811 102 Y HA 0.514 5.064 4.550 0.000 0.000 0.117 102 Y C 0.437 175.981 175.900 -0.593 0.000 0.894 102 Y CA -0.938 56.936 58.100 -0.377 0.000 1.862 102 Y CB 0.174 38.486 38.460 -0.245 0.000 1.207 102 Y HN 0.361 nan 8.280 nan 0.000 0.259 103 K N 1.173 121.298 120.400 -0.459 0.000 2.118 103 K HA 0.401 4.721 4.320 0.000 0.000 0.267 103 K C -1.889 174.408 176.600 -0.506 0.000 0.991 103 K CA -0.513 55.539 56.287 -0.391 0.000 0.916 103 K CB 0.977 33.412 32.500 -0.108 0.000 1.041 103 K HN 0.209 nan 8.250 nan 0.000 0.455 104 F N 1.470 121.398 119.950 -0.037 0.000 2.444 104 F HA 0.162 4.689 4.527 0.000 0.000 0.342 104 F C 1.111 176.860 175.800 -0.086 0.000 1.121 104 F CA -0.778 57.147 58.000 -0.124 0.000 0.997 104 F CB 1.808 40.730 39.000 -0.131 0.000 1.130 104 F HN 0.618 nan 8.300 nan 0.000 0.454 105 E N 2.136 122.356 120.200 0.033 0.000 3.798 105 E HA 0.369 4.719 4.350 0.000 0.000 0.565 105 E C -0.825 175.774 176.600 -0.001 0.000 0.242 105 E CA 0.473 56.875 56.400 0.003 0.000 3.433 105 E CB 0.331 29.967 29.700 -0.107 0.000 2.362 105 E HN 0.653 nan 8.360 nan 0.000 0.333 106 E N -2.879 117.301 120.200 -0.034 0.000 5.920 106 E HA 0.121 4.471 4.350 0.000 0.000 0.547 106 E C -1.263 175.326 176.600 -0.017 0.000 1.264 106 E CA 0.256 56.644 56.400 -0.019 0.000 2.989 106 E CB -0.215 29.485 29.700 0.001 0.000 0.795 106 E HN 0.167 nan 8.360 nan 0.000 0.269 107 V N 0.879 120.784 119.914 -0.015 0.000 5.132 107 V HA -0.048 4.072 4.120 0.000 0.000 0.130 107 V C 0.781 176.870 176.094 -0.008 0.000 1.288 107 V CA 1.155 63.449 62.300 -0.011 0.000 0.774 107 V CB 0.453 32.265 31.823 -0.018 0.000 0.890 107 V HN 0.576 nan 8.190 nan 0.000 0.660 108 S N -0.064 115.629 115.700 -0.011 0.000 2.338 108 S HA 0.048 4.518 4.470 0.000 0.000 0.197 108 S C 1.521 176.117 174.600 -0.007 0.000 0.990 108 S CA 1.893 60.089 58.200 -0.008 0.000 0.920 108 S CB 0.389 63.584 63.200 -0.007 0.000 0.903 108 S HN 0.553 nan 8.310 nan 0.000 0.542 109 K N -0.681 119.713 120.400 -0.010 0.000 2.548 109 K HA 0.305 4.626 4.320 0.000 0.000 0.209 109 K C -0.889 175.701 176.600 -0.017 0.000 1.420 109 K CA 0.953 57.234 56.287 -0.010 0.000 0.985 109 K CB 0.825 33.320 32.500 -0.008 0.000 1.249 109 K HN 0.239 nan 8.250 nan 0.000 0.557 110 D N 0.304 120.690 120.400 -0.023 0.000 3.066 110 D HA -0.053 4.587 4.640 0.000 0.000 0.190 110 D C -1.395 174.897 176.300 -0.013 0.000 1.004 110 D CA 1.008 54.997 54.000 -0.018 0.000 0.872 110 D CB -1.202 39.591 40.800 -0.012 0.000 1.015 110 D HN 0.366 nan 8.370 nan 0.000 0.452 111 L N -2.285 118.926 121.223 -0.019 0.000 2.639 111 L HA 0.703 5.043 4.340 0.000 0.000 0.264 111 L C -0.486 176.355 176.870 -0.048 0.000 0.948 111 L CA -0.883 53.936 54.840 -0.035 0.000 0.912 111 L CB 2.074 44.118 42.059 -0.026 0.000 1.294 111 L HN -0.003 nan 8.230 nan 0.000 0.412 112 I N 2.262 122.793 120.570 -0.064 0.000 7.371 112 I HA 0.046 4.216 4.170 0.000 0.000 0.126 112 I C -0.705 175.326 176.117 -0.143 0.000 1.839 112 I CA 1.203 62.447 61.300 -0.094 0.000 2.037 112 I CB -0.530 37.420 38.000 -0.084 0.000 3.641 112 I HN 1.323 nan 8.210 nan 0.000 0.169 113 A N 6.705 129.411 122.820 -0.189 0.000 2.606 113 A HA 0.884 5.204 4.320 0.000 0.000 0.293 113 A C -0.775 176.594 177.584 -0.357 0.000 1.082 113 A CA -0.008 51.852 52.037 -0.295 0.000 0.685 113 A CB 2.049 20.840 19.000 -0.348 0.000 1.284 113 A HN 1.641 nan 8.150 nan 0.000 0.408 114 V N -1.374 118.278 119.914 -0.436 0.000 2.667 114 V HA 0.816 4.936 4.120 0.000 0.000 0.308 114 V C -1.046 174.607 176.094 -0.734 0.000 1.048 114 V CA -0.822 61.229 62.300 -0.416 0.000 0.928 114 V CB 1.167 32.759 31.823 -0.386 0.000 1.004 114 V HN 0.761 nan 8.190 nan 0.000 0.444 115 Y N 2.474 122.390 120.300 -0.641 0.000 2.341 115 Y HA 0.657 5.207 4.550 0.000 0.000 0.338 115 Y C -0.699 174.586 175.900 -1.026 0.000 0.965 115 Y CA -0.531 57.036 58.100 -0.888 0.000 1.108 115 Y CB 2.099 39.829 38.460 -1.217 0.000 1.180 115 Y HN 0.677 nan 8.280 nan 0.000 0.458 116 Y N 1.503 121.652 120.300 -0.251 0.000 2.361 116 Y HA 0.339 4.889 4.550 0.000 0.000 0.337 116 Y C -0.195 175.576 175.900 -0.215 0.000 0.965 116 Y CA -0.947 56.993 58.100 -0.267 0.000 1.091 116 Y CB 2.266 40.425 38.460 -0.501 0.000 1.182 116 Y HN 0.433 nan 8.280 nan 0.000 0.450 117 S N 5.077 120.787 115.700 0.015 0.000 2.601 117 S HA 0.444 4.914 4.470 0.000 0.000 0.312 117 S C -1.060 173.307 174.600 -0.388 0.000 1.107 117 S CA -0.605 57.481 58.200 -0.189 0.000 1.129 117 S CB -0.289 62.754 63.200 -0.261 0.000 0.982 117 S HN 0.538 nan 8.310 nan 0.000 0.469 118 F N 3.633 123.571 119.950 -0.020 0.000 2.567 118 F HA 0.358 4.885 4.527 0.000 0.000 0.352 118 F C 1.673 177.429 175.800 -0.073 0.000 1.229 118 F CA -0.195 57.753 58.000 -0.087 0.000 1.228 118 F CB 0.115 39.076 39.000 -0.065 0.000 1.568 118 F HN 0.844 nan 8.300 nan 0.000 0.634 119 G N 1.355 110.160 108.800 0.008 0.000 2.390 119 G HA2 -0.034 3.926 3.960 0.000 0.000 0.299 119 G HA3 -0.034 3.926 3.960 0.000 0.000 0.299 119 G C 1.098 175.984 174.900 -0.023 0.000 1.002 119 G CA 0.507 45.595 45.100 -0.019 0.000 0.979 119 G HN 1.417 nan 8.290 nan 0.000 0.513 120 G N -1.762 107.011 108.800 -0.044 0.000 2.313 120 G HA2 -0.184 3.776 3.960 0.000 0.000 0.215 120 G HA3 -0.184 3.776 3.960 0.000 0.000 0.215 120 G C 0.479 175.373 174.900 -0.010 0.000 1.023 120 G CA 0.027 45.102 45.100 -0.043 0.000 0.626 120 G HN 1.272 nan 8.290 nan 0.000 0.503 121 L N 2.624 123.870 121.223 0.039 0.000 2.315 121 L HA 0.532 4.872 4.340 0.000 0.000 0.283 121 L C 0.932 177.892 176.870 0.150 0.000 1.089 121 L CA -0.419 54.470 54.840 0.082 0.000 0.833 121 L CB 0.727 42.855 42.059 0.115 0.000 1.170 121 L HN 0.119 nan 8.230 nan 0.000 0.442 122 L N 4.028 125.318 121.223 0.112 0.000 2.416 122 L HA 0.651 4.991 4.340 0.000 0.000 0.263 122 L C -0.121 176.853 176.870 0.173 0.000 1.065 122 L CA -0.670 54.242 54.840 0.121 0.000 0.798 122 L CB 1.725 43.848 42.059 0.106 0.000 1.267 122 L HN 0.661 nan 8.230 nan 0.000 0.467 123 M N 1.477 121.173 119.600 0.159 0.000 2.284 123 M HA 0.394 4.874 4.480 0.000 0.000 0.281 123 M C -1.628 174.737 176.300 0.109 0.000 1.083 123 M CA -0.476 54.923 55.300 0.165 0.000 0.965 123 M CB 2.274 35.058 32.600 0.308 0.000 1.717 123 M HN 0.514 nan 8.290 nan 0.000 0.479 124 R N 4.246 124.780 120.500 0.057 0.000 2.437 124 R HA 0.781 5.121 4.340 0.000 0.000 0.310 124 R C -2.322 173.910 176.300 -0.113 0.000 0.955 124 R CA -0.667 55.414 56.100 -0.030 0.000 0.851 124 R CB 1.769 32.113 30.300 0.073 0.000 1.161 124 R HN 0.846 nan 8.270 nan 0.000 0.446 125 L N 2.745 123.846 121.223 -0.205 0.000 2.410 125 L HA 0.508 4.848 4.340 0.000 0.000 0.270 125 L C -0.862 175.877 176.870 -0.219 0.000 0.983 125 L CA -0.225 54.505 54.840 -0.184 0.000 0.822 125 L CB 1.922 43.878 42.059 -0.172 0.000 1.285 125 L HN 0.781 nan 8.230 nan 0.000 0.409 126 E N 2.886 122.994 120.200 -0.153 0.000 2.390 126 E HA 0.823 5.173 4.350 0.000 0.000 0.249 126 E C -0.824 175.702 176.600 -0.125 0.000 0.981 126 E CA -0.514 55.800 56.400 -0.142 0.000 0.860 126 E CB 1.864 31.509 29.700 -0.092 0.000 1.278 126 E HN 1.069 nan 8.360 nan 0.000 0.416 127 G N 1.350 110.093 108.800 -0.095 0.000 2.617 127 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 127 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 127 G C -1.171 173.699 174.900 -0.049 0.000 1.214 127 G CA -0.488 44.576 45.100 -0.060 0.000 0.796 127 G HN 0.435 nan 8.290 nan 0.000 0.654 128 N N 0.803 119.526 118.700 0.039 0.000 2.706 128 N HA 0.270 5.010 4.740 0.000 0.000 0.240 128 N C 1.159 176.841 175.510 0.286 0.000 1.039 128 N CA -0.590 52.514 53.050 0.091 0.000 0.888 128 N CB 0.511 39.023 38.487 0.043 0.000 1.128 128 N HN 0.621 nan 8.380 nan 0.000 0.512 129 Y N 2.714 122.994 120.300 -0.033 0.000 2.403 129 Y HA -0.263 4.287 4.550 0.000 0.000 0.291 129 Y C 1.903 177.783 175.900 -0.034 0.000 1.143 129 Y CA 0.015 58.102 58.100 -0.021 0.000 1.257 129 Y CB -0.061 38.399 38.460 0.000 0.000 0.984 129 Y HN 0.534 nan 8.280 nan 0.000 0.550 130 R N 0.417 120.976 120.500 0.099 0.000 3.531 130 R HA -0.375 3.965 4.340 0.000 0.000 0.582 130 R C -0.195 176.113 176.300 0.012 0.000 0.241 130 R CA 1.674 57.769 56.100 -0.010 0.000 1.798 130 R CB -1.078 29.202 30.300 -0.033 0.000 0.875 130 R HN 0.350 nan 8.270 nan 0.000 0.617 131 N N -0.818 117.886 118.700 0.006 0.000 3.005 131 N HA 0.128 4.868 4.740 0.000 0.000 0.323 131 N C 0.866 176.421 175.510 0.074 0.000 0.902 131 N CA 0.576 53.697 53.050 0.119 0.000 1.500 131 N CB 0.294 38.942 38.487 0.267 0.000 0.988 131 N HN 0.661 nan 8.380 nan 0.000 1.422 132 L N 0.847 122.102 121.223 0.054 0.000 3.853 132 L HA -0.178 4.162 4.340 0.000 0.000 0.416 132 L C -0.414 176.498 176.870 0.069 0.000 0.766 132 L CA 1.363 56.221 54.840 0.030 0.000 2.383 132 L CB -1.726 40.339 42.059 0.009 0.000 1.276 132 L HN 0.576 nan 8.230 nan 0.000 0.597 133 N N -0.303 118.474 118.700 0.127 0.000 2.370 133 N HA -0.003 4.737 4.740 0.000 0.000 0.198 133 N C 0.267 175.885 175.510 0.179 0.000 1.156 133 N CA 0.087 53.197 53.050 0.100 0.000 0.839 133 N CB -0.051 38.460 38.487 0.040 0.000 0.989 133 N HN 0.518 nan 8.380 nan 0.000 0.468 134 N N 1.197 120.096 118.700 0.331 0.000 2.400 134 N HA 0.264 5.004 4.740 0.000 0.000 0.288 134 N C -1.086 174.505 175.510 0.136 0.000 1.024 134 N CA -0.410 52.881 53.050 0.401 0.000 0.894 134 N CB 1.774 40.459 38.487 0.329 0.000 1.173 134 N HN 0.069 nan 8.380 nan 0.000 0.487 135 L N 3.023 124.341 121.223 0.158 0.000 2.379 135 L HA 0.277 4.617 4.340 0.000 0.000 0.269 135 L C 1.962 178.910 176.870 0.129 0.000 1.084 135 L CA -0.589 54.317 54.840 0.110 0.000 0.802 135 L CB 1.267 43.404 42.059 0.130 0.000 1.175 135 L HN 0.571 nan 8.230 nan 0.000 0.448 136 K N 1.989 122.460 120.400 0.118 0.000 2.585 136 K HA -0.114 4.206 4.320 0.000 0.000 0.194 136 K C 0.450 177.237 176.600 0.312 0.000 1.037 136 K CA 0.946 57.398 56.287 0.275 0.000 0.964 136 K CB 0.222 32.851 32.500 0.216 0.000 0.787 136 K HN 0.680 nan 8.250 nan 0.000 0.488 137 Q N 0.289 120.232 119.800 0.239 0.000 2.547 137 Q HA 0.011 4.351 4.340 0.000 0.000 0.181 137 Q C 0.723 176.830 176.000 0.178 0.000 1.005 137 Q CA -0.126 55.783 55.803 0.178 0.000 1.005 137 Q CB 1.154 29.979 28.738 0.146 0.000 1.574 137 Q HN 0.156 nan 8.270 nan 0.000 0.499 138 E N -0.025 120.262 120.200 0.145 0.000 2.127 138 E HA 0.010 4.360 4.350 0.000 0.000 0.191 138 E C -0.134 176.532 176.600 0.110 0.000 0.964 138 E CA 0.588 57.060 56.400 0.119 0.000 0.832 138 E CB -0.054 29.712 29.700 0.110 0.000 0.790 138 E HN 0.449 nan 8.360 nan 0.000 0.465 139 N N 1.093 119.889 118.700 0.160 0.000 2.204 139 N HA 0.362 5.102 4.740 0.000 0.000 0.232 139 N C -0.798 174.753 175.510 0.069 0.000 1.340 139 N CA 1.145 54.312 53.050 0.196 0.000 0.883 139 N CB 0.271 38.929 38.487 0.285 0.000 1.109 139 N HN 0.396 nan 8.380 nan 0.000 0.470 140 A N -1.231 121.631 122.820 0.070 0.000 1.042 140 A HA 0.284 4.604 4.320 0.000 0.000 0.198 140 A C -1.887 175.669 177.584 -0.046 0.000 0.907 140 A CA -0.739 51.275 52.037 -0.039 0.000 0.561 140 A CB -1.047 17.745 19.000 -0.348 0.000 0.427 140 A HN 0.426 nan 8.150 nan 0.000 0.322 141 Y N 0.889 121.214 120.300 0.041 0.000 2.568 141 Y HA 0.859 5.409 4.550 0.000 0.000 0.327 141 Y C 0.110 175.976 175.900 -0.056 0.000 1.163 141 Y CA -1.115 57.018 58.100 0.056 0.000 1.219 141 Y CB 1.874 40.372 38.460 0.064 0.000 1.308 141 Y HN 0.861 nan 8.280 nan 0.000 0.503 142 L N 2.177 123.388 121.223 -0.020 0.000 2.516 142 L HA 0.627 4.967 4.340 0.000 0.000 0.267 142 L C -2.186 174.602 176.870 -0.136 0.000 0.957 142 L CA -0.517 54.219 54.840 -0.175 0.000 0.860 142 L CB 1.330 43.067 42.059 -0.536 0.000 1.265 142 L HN 0.442 nan 8.230 nan 0.000 0.403 143 L N 6.162 127.284 121.223 -0.168 0.000 2.385 143 L HA 0.682 5.022 4.340 0.000 0.000 0.273 143 L C -0.752 176.027 176.870 -0.152 0.000 0.990 143 L CA -0.168 54.551 54.840 -0.203 0.000 0.821 143 L CB 1.995 43.738 42.059 -0.526 0.000 1.279 143 L HN 0.442 nan 8.230 nan 0.000 0.412 144 I N 3.064 123.638 120.570 0.007 0.000 2.569 144 I HA 0.577 4.747 4.170 0.000 0.000 0.290 144 I C -0.595 175.585 176.117 0.105 0.000 1.088 144 I CA -0.653 60.668 61.300 0.035 0.000 1.047 144 I CB 2.087 39.988 38.000 -0.165 0.000 1.237 144 I HN 0.697 nan 8.210 nan 0.000 0.421 145 R N 5.293 125.918 120.500 0.208 0.000 2.854 145 R HA 0.815 5.155 4.340 0.000 0.000 0.271 145 R C -0.522 175.865 176.300 0.144 0.000 0.994 145 R CA -0.778 55.394 56.100 0.120 0.000 0.945 145 R CB 1.662 31.971 30.300 0.016 0.000 1.194 145 R HN 0.568 nan 8.270 nan 0.000 0.476 146 R N 0.000 120.587 120.500 0.145 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.200 56.100 0.167 0.000 0.921 146 R CB 0.000 30.358 30.300 0.097 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535