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 3e22_1_E DATA FIRST_RESID 4 DATA SEQUENCE ADMEVIELNK CTSGQSFEVI LKPPSFDXXX XXXXXXXXXX XPSLEEIQKK DATA SEQUENCE LEAAEERRKY QEAELLKHLA EKREHEREVI QKAIEENNNF IKMAKEKLAQ DATA SEQUENCE KMESNKENRE AHLAAMLERL QEKDKHAEEV RKNKELKE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.593 177.584 0.016 0.000 1.274 4 A CA 0.000 52.045 52.037 0.014 0.000 0.836 4 A CB 0.000 19.006 19.000 0.010 0.000 0.831 5 D N -0.266 120.143 120.400 0.015 0.000 3.142 5 D HA -0.157 4.483 4.640 -0.000 0.000 0.221 5 D C 1.032 177.343 176.300 0.018 0.000 1.193 5 D CA 1.417 55.426 54.000 0.015 0.000 0.900 5 D CB -0.469 40.338 40.800 0.011 0.000 0.886 5 D HN 0.495 nan 8.370 nan 0.000 0.399 6 M N 1.308 120.922 119.600 0.024 0.000 2.384 6 M HA 0.150 4.630 4.480 -0.000 0.000 0.258 6 M C 1.345 177.667 176.300 0.037 0.000 1.130 6 M CA 1.500 56.821 55.300 0.034 0.000 1.187 6 M CB -1.216 31.413 32.600 0.048 0.000 1.307 6 M HN 0.406 nan 8.290 nan 0.000 0.468 7 E N 0.730 120.951 120.200 0.035 0.000 6.936 7 E HA 0.094 4.444 4.350 -0.000 0.000 0.409 7 E C -0.721 175.915 176.600 0.060 0.000 0.654 7 E CA 0.459 56.881 56.400 0.037 0.000 0.939 7 E CB -2.485 27.231 29.700 0.027 0.000 0.900 7 E HN 0.825 nan 8.360 nan 0.000 0.312 8 V N 1.014 120.970 119.914 0.069 0.000 2.378 8 V HA 0.930 5.050 4.120 -0.000 0.000 0.288 8 V C 1.108 177.267 176.094 0.107 0.000 1.016 8 V CA -0.145 62.230 62.300 0.126 0.000 0.840 8 V CB 1.457 33.366 31.823 0.145 0.000 0.994 8 V HN 2.152 nan 8.190 nan 0.000 0.431 9 I N 2.884 123.527 120.570 0.121 0.000 2.575 9 I HA 0.601 4.771 4.170 -0.000 0.000 0.285 9 I C 0.915 177.110 176.117 0.130 0.000 1.085 9 I CA 0.165 61.520 61.300 0.092 0.000 1.403 9 I CB 1.013 39.054 38.000 0.068 0.000 1.409 9 I HN 0.937 nan 8.210 nan 0.000 0.557 10 E N 3.120 123.371 120.200 0.084 0.000 2.230 10 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 10 E C 1.063 177.722 176.600 0.099 0.000 0.987 10 E CA 0.640 57.084 56.400 0.074 0.000 0.841 10 E CB -0.533 29.186 29.700 0.031 0.000 0.783 10 E HN 0.987 nan 8.360 nan 0.000 0.481 11 L N 1.458 122.734 121.223 0.088 0.000 3.152 11 L HA -0.219 4.121 4.340 -0.000 0.000 0.321 11 L C -0.251 176.663 176.870 0.072 0.000 0.979 11 L CA 0.988 55.869 54.840 0.068 0.000 0.936 11 L CB -0.953 41.138 42.059 0.054 0.000 1.465 11 L HN 0.316 nan 8.230 nan 0.000 0.505 12 N N 2.050 120.779 118.700 0.049 0.000 2.411 12 N HA -0.154 4.586 4.740 -0.000 0.000 0.286 12 N C -0.931 174.607 175.510 0.046 0.000 1.382 12 N CA 0.815 53.890 53.050 0.042 0.000 0.630 12 N CB -0.029 38.480 38.487 0.036 0.000 0.904 12 N HN 0.865 nan 8.380 nan 0.000 0.516 13 K N 2.290 122.707 120.400 0.029 0.000 2.211 13 K HA 0.631 4.951 4.320 -0.000 0.000 0.275 13 K C -0.007 176.603 176.600 0.016 0.000 1.024 13 K CA -0.625 55.673 56.287 0.019 0.000 0.887 13 K CB 1.939 34.441 32.500 0.003 0.000 1.084 13 K HN 0.440 nan 8.250 nan 0.000 0.463 14 C N 1.703 121.013 119.300 0.016 0.000 3.173 14 C HA 0.313 4.773 4.460 -0.000 0.000 0.310 14 C C 2.238 177.235 174.990 0.012 0.000 1.306 14 C CA -0.032 58.995 59.018 0.014 0.000 1.426 14 C CB 1.223 28.973 27.740 0.017 0.000 1.800 14 C HN 1.079 nan 8.230 nan 0.000 0.470 15 T N 0.954 115.514 114.554 0.009 0.000 2.701 15 T HA -0.242 4.108 4.350 -0.000 0.000 0.265 15 T C 0.832 175.537 174.700 0.007 0.000 1.032 15 T CA 2.925 65.029 62.100 0.007 0.000 1.158 15 T CB -0.455 68.417 68.868 0.006 0.000 0.854 15 T HN 2.059 nan 8.240 nan 0.000 0.463 16 S N -0.230 115.477 115.700 0.010 0.000 2.694 16 S HA 0.649 5.119 4.470 -0.000 0.000 0.232 16 S C 0.080 174.689 174.600 0.016 0.000 1.017 16 S CA 0.039 58.245 58.200 0.011 0.000 1.139 16 S CB 0.466 63.672 63.200 0.009 0.000 1.247 16 S HN 1.280 nan 8.310 nan 0.000 0.452 17 G N 0.407 109.219 108.800 0.020 0.000 2.328 17 G HA2 0.492 4.452 3.960 -0.000 0.000 0.295 17 G HA3 0.492 4.452 3.960 -0.000 0.000 0.295 17 G C -2.263 172.660 174.900 0.039 0.000 1.413 17 G CA -0.618 44.500 45.100 0.030 0.000 0.817 17 G HN 0.420 nan 8.290 nan 0.000 0.546 18 Q N -1.130 118.709 119.800 0.064 0.000 2.456 18 Q HA 0.778 5.118 4.340 -0.000 0.000 0.283 18 Q C -0.247 175.841 176.000 0.147 0.000 1.084 18 Q CA -0.151 55.706 55.803 0.091 0.000 0.801 18 Q CB 2.168 30.956 28.738 0.084 0.000 1.434 18 Q HN 1.242 nan 8.270 nan 0.000 0.419 19 S N 1.003 116.814 115.700 0.185 0.000 2.661 19 S HA 0.957 5.427 4.470 -0.000 0.000 0.285 19 S C -1.046 173.806 174.600 0.418 0.000 1.138 19 S CA -0.566 57.765 58.200 0.218 0.000 0.855 19 S CB 1.038 64.291 63.200 0.089 0.000 1.136 19 S HN 0.605 nan 8.310 nan 0.000 0.484 20 F N -1.345 118.605 119.950 -0.000 0.000 2.804 20 F HA 0.646 5.173 4.527 -0.000 0.000 0.320 20 F C -1.121 174.679 175.800 -0.000 0.000 1.135 20 F CA -0.930 57.070 58.000 -0.000 0.000 0.947 20 F CB 0.558 39.558 39.000 -0.000 0.000 1.260 20 F HN 0.643 nan 8.300 nan 0.000 0.447 21 E N 0.551 120.752 120.200 0.002 0.000 2.280 21 E HA 0.666 5.016 4.350 -0.000 0.000 0.264 21 E C -1.508 175.079 176.600 -0.021 0.000 1.064 21 E CA -0.955 55.395 56.400 -0.084 0.000 0.900 21 E CB 2.058 31.748 29.700 -0.017 0.000 1.123 21 E HN 0.682 nan 8.360 nan 0.000 0.418 22 V N 3.963 123.846 119.914 -0.051 0.000 2.464 22 V HA 0.363 4.483 4.120 -0.000 0.000 0.255 22 V C -0.105 175.995 176.094 0.010 0.000 0.946 22 V CA -0.038 62.279 62.300 0.027 0.000 0.988 22 V CB 0.280 32.148 31.823 0.074 0.000 1.210 22 V HN 0.769 nan 8.190 nan 0.000 0.523 23 I N 3.196 123.773 120.570 0.011 0.000 2.821 23 I HA 0.246 4.416 4.170 -0.000 0.000 0.294 23 I C 0.856 176.981 176.117 0.012 0.000 1.210 23 I CA 1.185 62.489 61.300 0.007 0.000 1.430 23 I CB 0.423 38.429 38.000 0.009 0.000 1.356 23 I HN 0.593 nan 8.210 nan 0.000 0.563 24 L N 4.065 125.292 121.223 0.007 0.000 2.730 24 L HA 0.536 4.876 4.340 -0.000 0.000 0.236 24 L C 1.189 178.063 176.870 0.007 0.000 1.061 24 L CA 1.526 56.371 54.840 0.009 0.000 0.898 24 L CB -0.200 41.863 42.059 0.006 0.000 1.270 24 L HN 0.958 nan 8.230 nan 0.000 0.500 25 K N 0.529 120.931 120.400 0.004 0.000 2.581 25 K HA 0.705 5.025 4.320 -0.000 0.000 0.249 25 K C -2.607 173.994 176.600 0.002 0.000 0.966 25 K CA -1.263 55.026 56.287 0.003 0.000 0.811 25 K CB -0.506 31.995 32.500 0.002 0.000 1.223 25 K HN -0.058 nan 8.250 nan 0.000 0.438 26 P HA -0.032 nan 4.420 nan 0.000 0.265 26 P C -1.653 175.647 177.300 0.000 0.000 1.151 26 P CA -0.565 62.536 63.100 0.002 0.000 0.755 26 P CB 0.026 31.727 31.700 0.002 0.000 0.756 27 P HA -0.112 nan 4.420 nan 0.000 0.207 27 P C -0.469 176.830 177.300 -0.001 0.000 0.926 27 P CA 0.859 63.958 63.100 -0.001 0.000 0.982 27 P CB 0.033 31.732 31.700 -0.002 0.000 0.686 28 S N -4.908 110.792 115.700 -0.001 0.000 4.110 28 S HA 0.395 4.865 4.470 -0.000 0.000 0.186 28 S C -0.199 174.401 174.600 -0.001 0.000 0.720 28 S CA 0.272 58.472 58.200 -0.001 0.000 0.976 28 S CB -1.590 61.610 63.200 -0.001 0.000 0.659 28 S HN 0.583 nan 8.310 nan 0.000 0.849 29 F N -1.413 118.537 119.950 -0.001 0.000 2.183 29 F HA 0.234 4.761 4.527 -0.000 0.000 0.318 29 F C 0.268 176.068 175.800 -0.001 0.000 0.647 29 F CA 0.558 58.558 58.000 -0.001 0.000 0.912 29 F CB -1.815 37.184 39.000 -0.001 0.000 4.135 29 F HN 1.499 nan 8.300 nan 0.000 0.137 46 S N -0.632 115.067 115.700 -0.002 0.000 3.113 46 S HA 0.627 5.097 4.470 -0.000 0.000 0.265 46 S C 0.834 175.433 174.600 -0.002 0.000 1.079 46 S CA 1.560 59.759 58.200 -0.002 0.000 0.892 46 S CB 0.263 63.462 63.200 -0.002 0.000 0.880 46 S HN 1.617 nan 8.310 nan 0.000 0.444 47 L N 1.928 123.150 121.223 -0.002 0.000 2.768 47 L HA 0.110 4.450 4.340 -0.000 0.000 0.566 47 L C 1.000 177.868 176.870 -0.002 0.000 1.001 47 L CA 1.674 56.513 54.840 -0.002 0.000 1.287 47 L CB -2.341 39.717 42.059 -0.002 0.000 1.674 47 L HN 1.113 nan 8.230 nan 0.000 0.827 48 E N 1.894 122.093 120.200 -0.002 0.000 2.051 48 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 48 E C 1.265 177.864 176.600 -0.002 0.000 0.991 48 E CA 2.138 58.537 56.400 -0.002 0.000 0.799 48 E CB 0.074 29.773 29.700 -0.001 0.000 0.748 48 E HN 1.819 nan 8.360 nan 0.000 0.449 49 E N 0.236 120.434 120.200 -0.002 0.000 3.634 49 E HA -0.342 4.008 4.350 -0.000 0.000 0.497 49 E C 0.630 177.229 176.600 -0.003 0.000 1.685 49 E CA 3.061 59.459 56.400 -0.002 0.000 1.187 49 E CB -1.596 28.102 29.700 -0.003 0.000 1.087 49 E HN 0.730 nan 8.360 nan 0.000 0.369 50 I N 1.705 122.273 120.570 -0.003 0.000 2.349 50 I HA 0.294 4.464 4.170 -0.000 0.000 0.302 50 I C 1.076 177.192 176.117 -0.002 0.000 1.180 50 I CA 0.850 62.148 61.300 -0.003 0.000 1.405 50 I CB -0.882 37.117 38.000 -0.003 0.000 1.474 50 I HN 0.424 nan 8.210 nan 0.000 0.632 51 Q N 2.039 121.838 119.800 -0.002 0.000 2.194 51 Q HA 0.198 4.538 4.340 -0.000 0.000 0.214 51 Q C 1.181 177.180 176.000 -0.001 0.000 0.838 51 Q CA 0.271 56.074 55.803 -0.001 0.000 0.972 51 Q CB -0.134 28.604 28.738 -0.001 0.000 1.131 51 Q HN 0.780 nan 8.270 nan 0.000 0.498 52 K N 0.566 120.965 120.400 -0.002 0.000 2.186 52 K HA 0.096 4.416 4.320 -0.000 0.000 0.202 52 K C 1.655 178.253 176.600 -0.003 0.000 1.052 52 K CA 0.486 56.772 56.287 -0.003 0.000 0.965 52 K CB 0.230 32.727 32.500 -0.004 0.000 0.746 52 K HN 0.000 nan 8.250 nan 0.000 0.457 53 K N 1.139 121.536 120.400 -0.003 0.000 2.365 53 K HA -0.019 4.301 4.320 -0.000 0.000 0.197 53 K C 1.809 178.408 176.600 -0.002 0.000 1.042 53 K CA 0.292 56.577 56.287 -0.004 0.000 0.987 53 K CB 0.143 32.640 32.500 -0.004 0.000 0.779 53 K HN 0.023 nan 8.250 nan 0.000 0.484 54 L N 1.790 123.012 121.223 -0.001 0.000 2.201 54 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 54 L C 1.475 178.346 176.870 0.001 0.000 1.105 54 L CA 1.783 56.623 54.840 0.000 0.000 0.775 54 L CB -0.282 41.777 42.059 0.000 0.000 0.913 54 L HN 0.145 nan 8.230 nan 0.000 0.440 55 E N -1.547 118.653 120.200 0.000 0.000 2.442 55 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 55 E C 2.082 178.682 176.600 0.001 0.000 1.030 55 E CA 0.525 56.926 56.400 0.001 0.000 0.869 55 E CB 0.160 29.860 29.700 0.000 0.000 0.857 55 E HN 0.538 nan 8.360 nan 0.000 0.505 56 A N 1.659 124.478 122.820 -0.002 0.000 1.855 56 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 56 A C 2.389 179.973 177.584 0.000 0.000 1.191 56 A CA 1.537 53.572 52.037 -0.004 0.000 0.613 56 A CB -0.693 18.302 19.000 -0.007 0.000 0.829 56 A HN 0.285 nan 8.150 nan 0.000 0.442 57 A N -0.366 122.455 122.820 0.003 0.000 1.859 57 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 57 A C 2.024 179.616 177.584 0.013 0.000 1.209 57 A CA 2.074 54.116 52.037 0.008 0.000 0.639 57 A CB -0.933 18.071 19.000 0.006 0.000 0.835 57 A HN 0.621 nan 8.150 nan 0.000 0.450 58 E N -0.763 119.443 120.200 0.010 0.000 2.136 58 E HA -0.324 4.026 4.350 -0.000 0.000 0.202 58 E C 2.002 178.614 176.600 0.020 0.000 1.019 58 E CA 1.942 58.350 56.400 0.013 0.000 0.819 58 E CB -0.109 29.597 29.700 0.010 0.000 0.739 58 E HN 0.653 nan 8.360 nan 0.000 0.458 59 E N 0.674 120.884 120.200 0.017 0.000 2.001 59 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 59 E C 1.745 178.371 176.600 0.043 0.000 1.002 59 E CA 1.490 57.904 56.400 0.023 0.000 0.819 59 E CB -0.128 29.575 29.700 0.006 0.000 0.769 59 E HN 0.095 nan 8.360 nan 0.000 0.454 60 R N 0.050 120.570 120.500 0.033 0.000 2.366 60 R HA -0.020 4.320 4.340 -0.000 0.000 0.201 60 R C 1.796 178.152 176.300 0.093 0.000 1.057 60 R CA 0.900 57.036 56.100 0.060 0.000 1.086 60 R CB -0.169 30.144 30.300 0.023 0.000 0.914 60 R HN 0.250 nan 8.270 nan 0.000 0.476 61 R N -1.127 119.414 120.500 0.067 0.000 2.221 61 R HA 0.148 4.488 4.340 -0.000 0.000 0.195 61 R C 1.505 177.832 176.300 0.045 0.000 0.956 61 R CA -0.034 56.097 56.100 0.051 0.000 1.064 61 R CB -0.055 30.261 30.300 0.027 0.000 1.049 61 R HN -0.100 nan 8.270 nan 0.000 0.534 62 K N 0.187 120.619 120.400 0.053 0.000 2.209 62 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 62 K C 1.418 178.055 176.600 0.062 0.000 1.048 62 K CA 1.397 57.710 56.287 0.043 0.000 0.940 62 K CB -0.134 32.392 32.500 0.044 0.000 0.729 62 K HN 0.204 nan 8.250 nan 0.000 0.451 63 Y N 0.953 121.240 120.300 -0.021 0.000 2.163 63 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 63 Y C 2.432 178.308 175.900 -0.040 0.000 1.112 63 Y CA 1.565 59.647 58.100 -0.030 0.000 1.104 63 Y CB -0.472 37.971 38.460 -0.028 0.000 1.016 63 Y HN -0.011 nan 8.280 nan 0.000 0.497 64 Q N 0.730 120.567 119.800 0.061 0.000 2.208 64 Q HA -0.371 3.969 4.340 -0.000 0.000 0.219 64 Q C 2.182 178.084 176.000 -0.163 0.000 1.027 64 Q CA 3.067 58.840 55.803 -0.050 0.000 0.925 64 Q CB -0.449 28.305 28.738 0.026 0.000 1.006 64 Q HN 0.763 nan 8.270 nan 0.000 0.415 65 E N -1.609 118.518 120.200 -0.121 0.000 2.166 65 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 65 E C 1.269 177.783 176.600 -0.143 0.000 0.967 65 E CA 0.606 56.942 56.400 -0.107 0.000 0.840 65 E CB -0.189 29.481 29.700 -0.051 0.000 0.795 65 E HN 0.388 nan 8.360 nan 0.000 0.470 66 A N 1.018 123.740 122.820 -0.164 0.000 2.247 66 A HA -0.076 4.244 4.320 -0.000 0.000 0.205 66 A C 1.445 178.847 177.584 -0.304 0.000 1.261 66 A CA 1.028 52.961 52.037 -0.173 0.000 0.853 66 A CB -0.459 18.475 19.000 -0.109 0.000 0.793 66 A HN 0.425 nan 8.150 nan 0.000 0.487 67 E N -1.083 118.884 120.200 -0.388 0.000 2.205 67 E HA 0.300 4.650 4.350 -0.000 0.000 0.219 67 E C 2.005 178.424 176.600 -0.301 0.000 0.948 67 E CA 0.785 56.894 56.400 -0.485 0.000 0.993 67 E CB -0.538 28.807 29.700 -0.591 0.000 1.441 67 E HN 0.422 nan 8.360 nan 0.000 0.511 68 L N 1.260 122.356 121.223 -0.212 0.000 2.386 68 L HA -0.152 4.188 4.340 -0.000 0.000 0.220 68 L C 2.280 179.153 176.870 0.006 0.000 1.115 68 L CA 1.986 56.802 54.840 -0.041 0.000 0.780 68 L CB -1.677 40.361 42.059 -0.036 0.000 0.902 68 L HN 0.334 nan 8.230 nan 0.000 0.442 69 L N -0.861 120.340 121.223 -0.036 0.000 1.984 69 L HA 0.112 4.452 4.340 -0.000 0.000 0.207 69 L C 1.716 178.596 176.870 0.018 0.000 1.111 69 L CA 1.272 56.103 54.840 -0.015 0.000 0.770 69 L CB -0.881 41.155 42.059 -0.039 0.000 0.900 69 L HN 0.388 nan 8.230 nan 0.000 0.441 70 K N 0.708 121.111 120.400 0.006 0.000 2.686 70 K HA -0.013 4.307 4.320 -0.000 0.000 0.244 70 K C 0.165 176.844 176.600 0.132 0.000 1.262 70 K CA 0.387 56.697 56.287 0.039 0.000 1.199 70 K CB -0.549 31.960 32.500 0.016 0.000 1.428 70 K HN 0.545 nan 8.250 nan 0.000 0.247 71 H N -1.241 117.805 119.070 -0.041 0.000 3.337 71 H HA 0.039 4.595 4.556 -0.000 0.000 0.223 71 H C 0.666 175.973 175.328 -0.034 0.000 1.033 71 H CA 0.018 56.042 56.048 -0.040 0.000 1.027 71 H CB 0.756 30.485 29.762 -0.055 0.000 1.113 71 H HN 0.141 nan 8.280 nan 0.000 0.709 72 L N 0.623 121.889 121.223 0.072 0.000 2.609 72 L HA 0.365 4.705 4.340 -0.000 0.000 0.230 72 L C 2.250 179.128 176.870 0.013 0.000 1.087 72 L CA 1.090 55.942 54.840 0.020 0.000 0.874 72 L CB 0.320 42.390 42.059 0.019 0.000 1.114 72 L HN 0.195 nan 8.230 nan 0.000 0.488 73 A N -0.917 121.916 122.820 0.022 0.000 2.119 73 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 73 A C 2.113 179.707 177.584 0.017 0.000 1.152 73 A CA 1.289 53.336 52.037 0.017 0.000 0.708 73 A CB -0.233 18.778 19.000 0.018 0.000 0.805 73 A HN 0.464 nan 8.150 nan 0.000 0.460 74 E N 0.292 120.499 120.200 0.012 0.000 2.008 74 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 74 E C 2.159 178.753 176.600 -0.009 0.000 0.986 74 E CA 1.479 57.876 56.400 -0.005 0.000 0.807 74 E CB -0.259 29.412 29.700 -0.048 0.000 0.766 74 E HN 0.395 nan 8.360 nan 0.000 0.450 75 K N 0.795 121.169 120.400 -0.043 0.000 2.589 75 K HA -0.094 4.226 4.320 -0.000 0.000 0.195 75 K C 1.649 178.243 176.600 -0.011 0.000 1.040 75 K CA 1.285 57.534 56.287 -0.063 0.000 0.950 75 K CB -0.410 32.038 32.500 -0.086 0.000 0.781 75 K HN -0.036 nan 8.250 nan 0.000 0.486 76 R N 0.714 121.224 120.500 0.017 0.000 1.121 76 R HA 0.164 4.504 4.340 -0.000 0.000 0.083 76 R C 1.154 177.496 176.300 0.071 0.000 1.153 76 R CA 0.076 56.199 56.100 0.038 0.000 2.054 76 R CB -0.547 29.768 30.300 0.024 0.000 0.854 76 R HN 0.434 nan 8.270 nan 0.000 0.703 77 E N 1.310 121.540 120.200 0.050 0.000 2.388 77 E HA -0.277 4.073 4.350 -0.000 0.000 0.206 77 E C 1.074 177.716 176.600 0.070 0.000 1.255 77 E CA 0.912 57.339 56.400 0.045 0.000 1.001 77 E CB -0.686 29.028 29.700 0.024 0.000 0.991 77 E HN 0.497 nan 8.360 nan 0.000 0.676 78 H N -0.235 118.825 119.070 -0.017 0.000 2.399 78 H HA 0.044 4.600 4.556 -0.000 0.000 0.300 78 H C 2.059 177.379 175.328 -0.014 0.000 1.048 78 H CA 1.067 57.104 56.048 -0.018 0.000 1.370 78 H CB 0.262 30.009 29.762 -0.025 0.000 1.428 78 H HN 0.112 nan 8.280 nan 0.000 0.534 79 E N 0.659 121.037 120.200 0.296 0.000 2.048 79 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 79 E C 2.344 178.966 176.600 0.037 0.000 1.021 79 E CA 1.127 57.640 56.400 0.188 0.000 0.825 79 E CB -0.038 29.733 29.700 0.117 0.000 0.756 79 E HN 0.297 nan 8.360 nan 0.000 0.454 80 R N 0.742 121.256 120.500 0.022 0.000 2.249 80 R HA -0.185 4.155 4.340 -0.000 0.000 0.230 80 R C 1.916 178.194 176.300 -0.038 0.000 1.121 80 R CA 1.527 57.625 56.100 -0.004 0.000 0.997 80 R CB -0.099 30.203 30.300 0.003 0.000 0.867 80 R HN 0.349 nan 8.270 nan 0.000 0.465 81 E N -0.362 119.790 120.200 -0.080 0.000 2.042 81 E HA -0.093 4.257 4.350 -0.000 0.000 0.189 81 E C 2.006 178.512 176.600 -0.158 0.000 0.974 81 E CA 0.958 57.283 56.400 -0.124 0.000 0.806 81 E CB -0.064 29.536 29.700 -0.168 0.000 0.769 81 E HN 0.205 nan 8.360 nan 0.000 0.451 82 V N 1.323 121.090 119.914 -0.244 0.000 3.141 82 V HA -0.062 4.058 4.120 -0.000 0.000 0.265 82 V C 2.538 178.583 176.094 -0.082 0.000 1.126 82 V CA 2.085 64.269 62.300 -0.192 0.000 1.141 82 V CB -1.020 30.665 31.823 -0.230 0.000 0.743 82 V HN 0.366 nan 8.190 nan 0.000 0.492 83 I N -1.294 119.243 120.570 -0.056 0.000 2.286 83 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 83 I C 2.248 178.349 176.117 -0.027 0.000 1.104 83 I CA 2.416 63.700 61.300 -0.026 0.000 1.397 83 I CB -0.905 37.088 38.000 -0.013 0.000 1.072 83 I HN 0.535 nan 8.210 nan 0.000 0.417 84 Q N 0.675 120.454 119.800 -0.035 0.000 2.187 84 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 84 Q C 2.300 178.283 176.000 -0.029 0.000 0.957 84 Q CA 1.449 57.236 55.803 -0.027 0.000 0.857 84 Q CB -0.175 28.547 28.738 -0.027 0.000 0.929 84 Q HN 0.758 nan 8.270 nan 0.000 0.453 85 K N -0.354 120.018 120.400 -0.045 0.000 2.632 85 K HA 0.235 4.555 4.320 -0.000 0.000 0.196 85 K C 0.900 177.483 176.600 -0.028 0.000 1.023 85 K CA 0.911 57.174 56.287 -0.041 0.000 1.098 85 K CB -0.417 32.045 32.500 -0.063 0.000 0.862 85 K HN 0.384 nan 8.250 nan 0.000 0.504 86 A N -0.195 122.613 122.820 -0.021 0.000 1.949 86 A HA 0.318 4.638 4.320 -0.000 0.000 0.200 86 A C 2.038 179.621 177.584 -0.001 0.000 1.832 86 A CA 0.592 52.621 52.037 -0.014 0.000 1.004 86 A CB 0.125 19.115 19.000 -0.016 0.000 1.102 86 A HN 0.256 nan 8.150 nan 0.000 0.595 87 I N 1.039 121.609 120.570 0.001 0.000 2.208 87 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 87 I C 2.778 178.904 176.117 0.016 0.000 1.097 87 I CA 1.852 63.158 61.300 0.011 0.000 1.363 87 I CB -0.744 37.260 38.000 0.007 0.000 1.051 87 I HN 0.485 nan 8.210 nan 0.000 0.413 88 E N 1.753 121.957 120.200 0.006 0.000 2.409 88 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 88 E C 1.754 178.363 176.600 0.016 0.000 1.024 88 E CA 1.353 57.757 56.400 0.007 0.000 0.861 88 E CB -0.823 28.874 29.700 -0.004 0.000 0.788 88 E HN 0.858 nan 8.360 nan 0.000 0.521 89 E N -1.275 118.935 120.200 0.017 0.000 2.498 89 E HA 0.095 4.445 4.350 -0.000 0.000 0.203 89 E C 1.618 178.253 176.600 0.058 0.000 1.013 89 E CA 0.473 56.890 56.400 0.028 0.000 0.927 89 E CB 0.164 29.869 29.700 0.008 0.000 1.012 89 E HN 0.294 nan 8.360 nan 0.000 0.482 90 N N 0.565 119.305 118.700 0.067 0.000 2.402 90 N HA -0.028 4.712 4.740 -0.000 0.000 0.174 90 N C 1.065 176.665 175.510 0.150 0.000 1.027 90 N CA 0.966 54.092 53.050 0.125 0.000 0.891 90 N CB 0.064 38.605 38.487 0.090 0.000 1.016 90 N HN 0.075 nan 8.380 nan 0.000 0.439 91 N N 0.675 119.424 118.700 0.082 0.000 2.244 91 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 91 N C 1.059 176.600 175.510 0.052 0.000 1.016 91 N CA 0.615 53.697 53.050 0.054 0.000 0.866 91 N CB -0.413 38.092 38.487 0.029 0.000 0.980 91 N HN 0.287 nan 8.380 nan 0.000 0.430 92 N N 0.340 119.083 118.700 0.071 0.000 2.166 92 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 92 N C 1.358 176.932 175.510 0.108 0.000 1.019 92 N CA 0.626 53.719 53.050 0.072 0.000 0.856 92 N CB -0.401 38.130 38.487 0.074 0.000 0.993 92 N HN 0.275 nan 8.380 nan 0.000 0.426 93 F N 0.550 120.497 119.950 -0.005 0.000 2.558 93 F HA 0.119 4.646 4.527 -0.000 0.000 0.298 93 F C 1.750 177.548 175.800 -0.003 0.000 1.119 93 F CA 0.241 58.239 58.000 -0.004 0.000 1.451 93 F CB 0.048 39.046 39.000 -0.004 0.000 1.091 93 F HN -0.151 nan 8.300 nan 0.000 0.563 94 I N 1.238 121.722 120.570 -0.142 0.000 2.368 94 I HA 0.045 4.215 4.170 -0.000 0.000 0.238 94 I C 2.327 178.341 176.117 -0.171 0.000 1.076 94 I CA 1.695 62.853 61.300 -0.238 0.000 1.397 94 I CB -0.875 37.067 38.000 -0.097 0.000 1.141 94 I HN -0.038 nan 8.210 nan 0.000 0.430 95 K N 0.735 121.084 120.400 -0.084 0.000 2.665 95 K HA 0.158 4.478 4.320 -0.000 0.000 0.214 95 K C 1.249 177.819 176.600 -0.050 0.000 1.032 95 K CA 0.544 56.794 56.287 -0.061 0.000 1.198 95 K CB -0.946 31.534 32.500 -0.034 0.000 0.941 95 K HN 0.444 nan 8.250 nan 0.000 0.491 96 M N -1.498 118.060 119.600 -0.071 0.000 2.858 96 M HA 0.286 4.766 4.480 -0.000 0.000 0.255 96 M C 1.815 178.061 176.300 -0.089 0.000 1.336 96 M CA 1.375 56.644 55.300 -0.051 0.000 1.220 96 M CB 0.690 33.288 32.600 -0.004 0.000 1.252 96 M HN 0.291 nan 8.290 nan 0.000 0.538 97 A N 0.091 122.802 122.820 -0.182 0.000 2.387 97 A HA 0.115 4.435 4.320 -0.000 0.000 0.234 97 A C 1.802 179.284 177.584 -0.170 0.000 1.253 97 A CA -0.011 51.908 52.037 -0.197 0.000 0.894 97 A CB -0.335 18.484 19.000 -0.301 0.000 0.963 97 A HN 0.523 nan 8.150 nan 0.000 0.508 98 K N 0.934 121.249 120.400 -0.143 0.000 2.103 98 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 98 K C 1.521 178.081 176.600 -0.067 0.000 1.052 98 K CA 1.468 57.696 56.287 -0.098 0.000 0.945 98 K CB 0.017 32.468 32.500 -0.083 0.000 0.722 98 K HN 0.649 nan 8.250 nan 0.000 0.443 99 E N -0.273 119.892 120.200 -0.059 0.000 2.481 99 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 99 E C 1.297 177.876 176.600 -0.035 0.000 1.047 99 E CA 0.591 56.967 56.400 -0.040 0.000 0.867 99 E CB -0.009 29.672 29.700 -0.032 0.000 0.858 99 E HN 0.160 nan 8.360 nan 0.000 0.513 100 K N 1.296 121.670 120.400 -0.044 0.000 2.551 100 K HA 0.196 4.516 4.320 -0.000 0.000 0.192 100 K C 1.550 178.132 176.600 -0.029 0.000 1.027 100 K CA 0.489 56.757 56.287 -0.033 0.000 1.059 100 K CB -0.479 32.000 32.500 -0.035 0.000 0.831 100 K HN 0.274 nan 8.250 nan 0.000 0.508 101 L N -3.108 118.095 121.223 -0.033 0.000 2.860 101 L HA 0.310 4.650 4.340 -0.000 0.000 0.251 101 L C 2.491 179.348 176.870 -0.023 0.000 1.041 101 L CA 0.881 55.704 54.840 -0.028 0.000 0.985 101 L CB 0.494 42.530 42.059 -0.039 0.000 1.656 101 L HN 0.212 nan 8.230 nan 0.000 0.526 102 A N -0.231 122.574 122.820 -0.025 0.000 1.970 102 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 102 A C 1.837 179.412 177.584 -0.015 0.000 1.170 102 A CA 1.551 53.577 52.037 -0.019 0.000 0.645 102 A CB -0.591 18.397 19.000 -0.021 0.000 0.816 102 A HN 0.442 nan 8.150 nan 0.000 0.447 103 Q N -0.408 119.383 119.800 -0.015 0.000 2.217 103 Q HA 0.461 4.801 4.340 -0.000 0.000 0.226 103 Q C 1.164 177.159 176.000 -0.009 0.000 0.875 103 Q CA 0.685 56.481 55.803 -0.011 0.000 0.974 103 Q CB -0.475 28.256 28.738 -0.012 0.000 1.079 103 Q HN 0.747 nan 8.270 nan 0.000 0.463 104 K N -1.255 119.140 120.400 -0.009 0.000 2.757 104 K HA 0.297 4.617 4.320 -0.000 0.000 0.201 104 K C 1.436 178.034 176.600 -0.003 0.000 1.495 104 K CA 0.064 56.348 56.287 -0.005 0.000 1.090 104 K CB 0.589 33.085 32.500 -0.007 0.000 1.796 104 K HN 0.390 nan 8.250 nan 0.000 0.523 105 M N 1.757 121.354 119.600 -0.005 0.000 2.752 105 M HA -0.013 4.467 4.480 -0.000 0.000 0.214 105 M C 0.173 176.472 176.300 -0.002 0.000 1.123 105 M CA 1.342 56.640 55.300 -0.003 0.000 1.017 105 M CB 0.061 32.657 32.600 -0.006 0.000 1.785 105 M HN 0.242 nan 8.290 nan 0.000 0.499 106 E N -1.555 118.644 120.200 -0.002 0.000 2.614 106 E HA 0.081 4.431 4.350 -0.000 0.000 0.201 106 E C 0.235 176.836 176.600 0.001 0.000 0.889 106 E CA 0.066 56.466 56.400 -0.001 0.000 1.564 106 E CB 0.561 30.259 29.700 -0.004 0.000 1.623 106 E HN 0.194 nan 8.360 nan 0.000 0.898 107 S N 1.770 117.469 115.700 -0.000 0.000 3.593 107 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 107 S C 0.381 174.985 174.600 0.007 0.000 1.333 107 S CA 0.453 58.653 58.200 0.000 0.000 1.164 107 S CB -0.709 62.490 63.200 -0.003 0.000 1.281 107 S HN 0.289 nan 8.310 nan 0.000 0.457 108 N N 0.455 119.163 118.700 0.012 0.000 2.634 108 N HA -0.006 4.734 4.740 -0.000 0.000 0.368 108 N C 0.889 176.414 175.510 0.026 0.000 0.565 108 N CA -0.274 52.788 53.050 0.020 0.000 1.708 108 N CB -0.612 37.883 38.487 0.013 0.000 1.280 108 N HN 0.203 nan 8.380 nan 0.000 1.867 109 K N 1.545 121.955 120.400 0.017 0.000 2.442 109 K HA -0.128 4.192 4.320 -0.000 0.000 0.199 109 K C 1.515 178.128 176.600 0.021 0.000 1.044 109 K CA 1.955 58.253 56.287 0.017 0.000 0.941 109 K CB 0.040 32.545 32.500 0.009 0.000 0.759 109 K HN 0.498 nan 8.250 nan 0.000 0.472 110 E N 0.315 120.527 120.200 0.021 0.000 2.201 110 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 110 E C 1.333 177.953 176.600 0.034 0.000 0.957 110 E CA 0.563 56.976 56.400 0.021 0.000 0.858 110 E CB -0.746 28.959 29.700 0.009 0.000 0.816 110 E HN 0.504 nan 8.360 nan 0.000 0.475 111 N N -0.911 117.811 118.700 0.037 0.000 2.609 111 N HA -0.101 4.639 4.740 -0.000 0.000 0.190 111 N C 1.821 177.428 175.510 0.161 0.000 1.157 111 N CA 0.793 53.873 53.050 0.051 0.000 0.918 111 N CB 0.028 38.540 38.487 0.042 0.000 0.978 111 N HN 0.275 nan 8.380 nan 0.000 0.448 112 R N -0.645 119.938 120.500 0.139 0.000 2.716 112 R HA 0.110 4.449 4.340 -0.000 0.000 0.186 112 R C 1.075 177.427 176.300 0.087 0.000 0.830 112 R CA -0.129 56.051 56.100 0.133 0.000 1.059 112 R CB 0.190 30.524 30.300 0.058 0.000 1.531 112 R HN 0.105 nan 8.270 nan 0.000 0.633 113 E N 0.539 120.774 120.200 0.059 0.000 2.268 113 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 113 E C 0.441 177.066 176.600 0.041 0.000 0.995 113 E CA 1.108 57.529 56.400 0.036 0.000 0.836 113 E CB 0.423 30.137 29.700 0.023 0.000 0.763 113 E HN 0.319 nan 8.360 nan 0.000 0.491 114 A N -0.228 122.629 122.820 0.062 0.000 2.637 114 A HA 0.103 4.423 4.320 -0.000 0.000 0.293 114 A C 0.819 178.476 177.584 0.122 0.000 1.216 114 A CA -0.211 51.864 52.037 0.064 0.000 0.956 114 A CB -0.028 18.996 19.000 0.039 0.000 1.174 114 A HN 0.084 nan 8.150 nan 0.000 0.525 115 H N -1.686 117.384 119.070 -0.001 0.000 3.205 115 H HA 0.302 4.858 4.556 -0.000 0.000 0.252 115 H C 1.725 177.052 175.328 -0.000 0.000 1.015 115 H CA 1.258 57.306 56.048 -0.001 0.000 1.192 115 H CB 0.232 29.994 29.762 -0.001 0.000 1.474 115 H HN 0.258 nan 8.280 nan 0.000 0.484 116 L N 0.274 121.452 121.223 -0.076 0.000 2.179 116 L HA 0.474 4.814 4.340 -0.000 0.000 0.208 116 L C 2.525 179.370 176.870 -0.042 0.000 1.096 116 L CA 1.691 56.466 54.840 -0.109 0.000 0.779 116 L CB -1.918 40.096 42.059 -0.073 0.000 0.922 116 L HN 0.506 nan 8.230 nan 0.000 0.443 117 A N -0.654 122.167 122.820 0.000 0.000 2.168 117 A HA 0.328 4.648 4.320 -0.000 0.000 0.215 117 A C 2.608 180.209 177.584 0.029 0.000 1.152 117 A CA 1.365 53.410 52.037 0.014 0.000 0.716 117 A CB -0.664 18.349 19.000 0.020 0.000 0.794 117 A HN 1.191 nan 8.150 nan 0.000 0.465 118 A N -0.207 122.646 122.820 0.056 0.000 2.067 118 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 118 A C 2.054 179.661 177.584 0.038 0.000 1.158 118 A CA 1.485 53.571 52.037 0.081 0.000 0.661 118 A CB -0.526 18.600 19.000 0.210 0.000 0.801 118 A HN 0.729 nan 8.150 nan 0.000 0.452 119 M N -1.537 118.062 119.600 -0.001 0.000 2.619 119 M HA 0.228 4.708 4.480 -0.000 0.000 0.251 119 M C 0.776 177.074 176.300 -0.004 0.000 1.106 119 M CA 1.133 56.424 55.300 -0.015 0.000 1.086 119 M CB -0.060 32.512 32.600 -0.047 0.000 1.465 119 M HN 0.200 nan 8.290 nan 0.000 0.506 120 L N -0.106 121.119 121.223 0.003 0.000 2.616 120 L HA 0.171 4.511 4.340 -0.000 0.000 0.229 120 L C 1.749 178.625 176.870 0.011 0.000 1.110 120 L CA 0.252 55.096 54.840 0.006 0.000 0.884 120 L CB 0.092 42.154 42.059 0.005 0.000 1.115 120 L HN 0.215 nan 8.230 nan 0.000 0.481 121 E N -0.168 120.041 120.200 0.015 0.000 2.502 121 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 121 E C 1.889 178.496 176.600 0.013 0.000 1.062 121 E CA 0.427 56.837 56.400 0.015 0.000 0.867 121 E CB 0.113 29.824 29.700 0.018 0.000 0.888 121 E HN 0.125 nan 8.360 nan 0.000 0.510 122 R N -1.060 119.447 120.500 0.012 0.000 2.127 122 R HA 0.201 4.541 4.340 -0.000 0.000 0.217 122 R C 1.727 178.036 176.300 0.015 0.000 1.074 122 R CA 0.721 56.828 56.100 0.010 0.000 0.991 122 R CB 0.037 30.341 30.300 0.007 0.000 0.895 122 R HN 0.205 nan 8.270 nan 0.000 0.450 123 L N -1.055 120.176 121.223 0.014 0.000 2.269 123 L HA 0.092 4.432 4.340 -0.000 0.000 0.200 123 L C 1.477 178.360 176.870 0.021 0.000 1.069 123 L CA 0.678 55.528 54.840 0.016 0.000 0.804 123 L CB 0.029 42.094 42.059 0.010 0.000 0.987 123 L HN 0.027 nan 8.230 nan 0.000 0.468 124 Q N -0.233 119.578 119.800 0.018 0.000 2.344 124 Q HA -0.077 4.263 4.340 -0.000 0.000 0.212 124 Q C 1.314 177.331 176.000 0.027 0.000 0.943 124 Q CA 0.386 56.201 55.803 0.020 0.000 0.955 124 Q CB 0.272 29.019 28.738 0.015 0.000 1.000 124 Q HN 0.330 nan 8.270 nan 0.000 0.488 125 E N -0.932 119.288 120.200 0.033 0.000 2.520 125 E HA 0.022 4.372 4.350 -0.000 0.000 0.201 125 E C 0.720 177.364 176.600 0.074 0.000 0.894 125 E CA 0.200 56.624 56.400 0.040 0.000 1.161 125 E CB 0.407 30.119 29.700 0.020 0.000 1.137 125 E HN -0.052 nan 8.360 nan 0.000 0.510 126 K N 1.056 121.498 120.400 0.071 0.000 2.589 126 K HA -0.043 4.277 4.320 -0.000 0.000 0.192 126 K C 0.489 177.153 176.600 0.106 0.000 1.029 126 K CA 0.639 57.001 56.287 0.124 0.000 1.031 126 K CB 0.276 32.827 32.500 0.085 0.000 0.821 126 K HN 0.042 nan 8.250 nan 0.000 0.502 127 D N -0.723 119.720 120.400 0.071 0.000 2.615 127 D HA -0.001 4.639 4.640 -0.000 0.000 0.259 127 D C 1.507 177.828 176.300 0.033 0.000 0.999 127 D CA 0.816 54.839 54.000 0.037 0.000 0.938 127 D CB 0.103 40.917 40.800 0.023 0.000 1.121 127 D HN 0.070 nan 8.370 nan 0.000 0.487 128 K N 0.598 121.028 120.400 0.050 0.000 2.591 128 K HA 0.002 4.322 4.320 -0.000 0.000 0.197 128 K C 1.236 177.889 176.600 0.089 0.000 1.026 128 K CA 0.885 57.200 56.287 0.048 0.000 1.127 128 K CB -0.974 31.550 32.500 0.039 0.000 0.871 128 K HN 0.413 nan 8.250 nan 0.000 0.507 129 H N -2.494 116.576 119.070 0.001 0.000 2.657 129 H HA 0.466 5.022 4.556 -0.000 0.000 0.262 129 H C 2.090 177.418 175.328 0.001 0.000 0.965 129 H CA 1.044 57.092 56.048 0.001 0.000 1.184 129 H CB 0.476 30.238 29.762 0.001 0.000 1.443 129 H HN 0.196 nan 8.280 nan 0.000 0.462 130 A N 1.094 123.765 122.820 -0.248 0.000 1.902 130 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 130 A C 2.383 179.865 177.584 -0.170 0.000 1.181 130 A CA 2.335 54.211 52.037 -0.268 0.000 0.623 130 A CB -1.326 17.612 19.000 -0.102 0.000 0.818 130 A HN 0.693 nan 8.150 nan 0.000 0.443 131 E N -0.900 119.246 120.200 -0.091 0.000 2.051 131 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 131 E C 2.016 178.576 176.600 -0.067 0.000 0.991 131 E CA 2.284 58.648 56.400 -0.060 0.000 0.799 131 E CB -1.496 28.187 29.700 -0.028 0.000 0.748 131 E HN 0.922 nan 8.360 nan 0.000 0.449 132 E N 0.114 120.276 120.200 -0.064 0.000 2.273 132 E HA -0.001 4.349 4.350 -0.000 0.000 0.198 132 E C 2.177 178.745 176.600 -0.053 0.000 1.002 132 E CA 1.968 58.347 56.400 -0.035 0.000 0.828 132 E CB -0.835 28.878 29.700 0.021 0.000 0.747 132 E HN 1.108 nan 8.360 nan 0.000 0.491 133 V N -3.606 116.235 119.914 -0.122 0.000 3.380 133 V HA 0.418 4.538 4.120 -0.000 0.000 0.307 133 V C 1.829 177.876 176.094 -0.077 0.000 1.434 133 V CA 0.533 62.778 62.300 -0.093 0.000 1.075 133 V CB 0.331 32.095 31.823 -0.099 0.000 0.954 133 V HN 0.343 nan 8.190 nan 0.000 0.444 134 R N 1.166 121.620 120.500 -0.077 0.000 2.297 134 R HA 0.198 4.538 4.340 -0.000 0.000 0.197 134 R C 2.006 178.286 176.300 -0.034 0.000 0.943 134 R CA 0.924 56.994 56.100 -0.050 0.000 1.038 134 R CB 0.070 30.341 30.300 -0.049 0.000 0.957 134 R HN 0.547 nan 8.270 nan 0.000 0.484 135 K N 0.191 120.571 120.400 -0.033 0.000 2.365 135 K HA 0.014 4.334 4.320 -0.000 0.000 0.197 135 K C 1.425 178.016 176.600 -0.015 0.000 1.042 135 K CA 0.896 57.171 56.287 -0.020 0.000 0.987 135 K CB -0.599 31.892 32.500 -0.016 0.000 0.779 135 K HN 0.133 nan 8.250 nan 0.000 0.484 136 N N 0.587 119.275 118.700 -0.019 0.000 2.300 136 N HA -0.091 4.649 4.740 -0.000 0.000 0.179 136 N C 2.248 177.752 175.510 -0.011 0.000 1.016 136 N CA 1.690 54.733 53.050 -0.012 0.000 0.876 136 N CB 0.107 38.588 38.487 -0.010 0.000 0.979 136 N HN 0.586 nan 8.380 nan 0.000 0.432 137 K N 0.887 121.277 120.400 -0.016 0.000 2.097 137 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 137 K C 1.971 178.565 176.600 -0.010 0.000 1.050 137 K CA 1.733 58.012 56.287 -0.013 0.000 0.938 137 K CB -1.597 30.893 32.500 -0.017 0.000 0.718 137 K HN 0.500 nan 8.250 nan 0.000 0.442 138 E N -0.086 120.107 120.200 -0.011 0.000 2.463 138 E HA 0.276 4.626 4.350 -0.000 0.000 0.201 138 E C 1.709 178.305 176.600 -0.006 0.000 1.045 138 E CA 1.160 57.555 56.400 -0.008 0.000 0.872 138 E CB -1.290 28.405 29.700 -0.009 0.000 0.797 138 E HN 1.054 nan 8.360 nan 0.000 0.538 139 L N -0.509 120.711 121.223 -0.006 0.000 2.939 139 L HA 0.757 5.097 4.340 -0.000 0.000 0.239 139 L C 1.294 178.163 176.870 -0.003 0.000 1.325 139 L CA 0.739 55.577 54.840 -0.003 0.000 1.170 139 L CB -1.424 40.633 42.059 -0.002 0.000 1.538 139 L HN 0.564 nan 8.230 nan 0.000 0.452 140 K N -0.296 120.102 120.400 -0.004 0.000 2.895 140 K HA 0.713 5.033 4.320 -0.000 0.000 0.191 140 K C -0.194 176.405 176.600 -0.003 0.000 1.117 140 K CA 0.393 56.678 56.287 -0.003 0.000 0.988 140 K CB -0.116 32.382 32.500 -0.003 0.000 1.181 140 K HN 1.336 nan 8.250 nan 0.000 0.598 141 E N 0.000 120.199 120.200 -0.002 0.000 2.725 141 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 141 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 141 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 141 E HN 0.000 nan 8.360 nan 0.000 0.440