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 3n2k_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 RKNKELK 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 0.000 177.590 177.584 0.010 0.000 1.274 4 A CA 0.000 52.044 52.037 0.012 0.000 0.836 4 A CB 0.000 19.006 19.000 0.010 0.000 0.831 5 D N 0.059 120.466 120.400 0.011 0.000 4.150 5 D HA -0.127 4.513 4.640 -0.000 0.000 0.231 5 D C 0.227 176.531 176.300 0.006 0.000 1.129 5 D CA 0.993 54.997 54.000 0.006 0.000 1.005 5 D CB -1.260 39.542 40.800 0.003 0.000 0.691 5 D HN 0.871 nan 8.370 nan 0.000 0.320 6 M N 0.630 120.234 119.600 0.008 0.000 2.429 6 M HA 0.369 4.849 4.480 -0.000 0.000 0.230 6 M C 0.398 176.704 176.300 0.010 0.000 1.469 6 M CA 1.016 56.324 55.300 0.013 0.000 1.097 6 M CB -0.306 32.309 32.600 0.025 0.000 1.490 6 M HN 0.409 nan 8.290 nan 0.000 0.556 7 E N 0.808 121.009 120.200 0.002 0.000 7.682 7 E HA 0.028 4.378 4.350 -0.000 0.000 0.456 7 E C -1.440 175.169 176.600 0.014 0.000 0.479 7 E CA 0.453 56.850 56.400 -0.004 0.000 0.871 7 E CB -0.269 29.430 29.700 -0.003 0.000 0.970 7 E HN 0.591 nan 8.360 nan 0.000 0.262 8 V N 1.707 121.621 119.914 -0.001 0.000 2.769 8 V HA 0.896 5.016 4.120 -0.000 0.000 0.312 8 V C 0.439 176.560 176.094 0.045 0.000 1.058 8 V CA 0.065 62.391 62.300 0.042 0.000 0.952 8 V CB 1.763 33.555 31.823 -0.052 0.000 1.019 8 V HN 0.825 nan 8.190 nan 0.000 0.445 9 I N 2.111 122.740 120.570 0.099 0.000 2.354 9 I HA 0.757 4.927 4.170 -0.000 0.000 0.286 9 I C -0.022 176.166 176.117 0.118 0.000 1.007 9 I CA -1.001 60.346 61.300 0.078 0.000 1.167 9 I CB 0.638 38.676 38.000 0.063 0.000 1.320 9 I HN 0.880 nan 8.210 nan 0.000 0.458 10 E N 4.609 124.860 120.200 0.085 0.000 2.238 10 E HA 0.397 4.747 4.350 -0.000 0.000 0.264 10 E C -0.406 176.251 176.600 0.095 0.000 1.136 10 E CA 0.355 56.820 56.400 0.108 0.000 0.929 10 E CB 0.392 30.122 29.700 0.049 0.000 1.010 10 E HN 0.719 nan 8.360 nan 0.000 0.440 11 L N 6.138 127.431 121.223 0.117 0.000 2.719 11 L HA 0.367 4.707 4.340 -0.000 0.000 0.236 11 L C -0.338 176.565 176.870 0.055 0.000 1.221 11 L CA -0.247 54.633 54.840 0.067 0.000 1.048 11 L CB -0.471 41.616 42.059 0.047 0.000 1.364 11 L HN 0.763 nan 8.230 nan 0.000 0.447 12 N N 1.929 120.662 118.700 0.054 0.000 4.522 12 N HA -0.115 4.625 4.740 -0.000 0.000 0.356 12 N C -1.433 174.106 175.510 0.049 0.000 2.108 12 N CA -0.164 52.910 53.050 0.041 0.000 2.758 12 N CB 0.244 38.747 38.487 0.026 0.000 0.399 12 N HN 0.335 nan 8.380 nan 0.000 0.625 13 K N 2.003 122.424 120.400 0.036 0.000 2.615 13 K HA 0.482 4.802 4.320 -0.000 0.000 0.249 13 K C -0.284 176.330 176.600 0.023 0.000 0.977 13 K CA -0.732 55.576 56.287 0.034 0.000 0.833 13 K CB 1.270 33.789 32.500 0.032 0.000 1.208 13 K HN 0.653 nan 8.250 nan 0.000 0.443 14 C N -1.200 118.112 119.300 0.020 0.000 3.188 14 C HA 0.480 4.940 4.460 -0.000 0.000 0.379 14 C C 2.306 177.305 174.990 0.014 0.000 2.263 14 C CA -0.144 58.883 59.018 0.014 0.000 1.616 14 C CB 0.896 28.643 27.740 0.011 0.000 2.632 14 C HN 0.906 nan 8.230 nan 0.000 0.488 15 T N 0.359 114.919 114.554 0.010 0.000 2.607 15 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 15 T C 1.276 175.982 174.700 0.010 0.000 1.049 15 T CA 2.964 65.069 62.100 0.009 0.000 1.162 15 T CB -0.732 68.140 68.868 0.007 0.000 0.863 15 T HN 1.411 nan 8.240 nan 0.000 0.424 16 S N 0.220 115.926 115.700 0.010 0.000 2.581 16 S HA 0.630 5.100 4.470 -0.000 0.000 0.245 16 S C 0.191 174.799 174.600 0.012 0.000 1.115 16 S CA 0.147 58.353 58.200 0.010 0.000 1.093 16 S CB -0.254 62.950 63.200 0.007 0.000 0.853 16 S HN 1.010 nan 8.310 nan 0.000 0.479 17 G N 0.428 109.238 108.800 0.017 0.000 2.340 17 G HA2 0.507 4.467 3.960 -0.000 0.000 0.299 17 G HA3 0.507 4.467 3.960 -0.000 0.000 0.299 17 G C -2.054 172.868 174.900 0.036 0.000 1.291 17 G CA -0.579 44.534 45.100 0.022 0.000 0.841 17 G HN 0.450 nan 8.290 nan 0.000 0.500 18 Q N -1.175 118.653 119.800 0.047 0.000 2.541 18 Q HA 0.579 4.919 4.340 -0.000 0.000 0.259 18 Q C -1.002 175.046 176.000 0.081 0.000 0.974 18 Q CA 0.091 55.942 55.803 0.080 0.000 0.955 18 Q CB 1.309 30.116 28.738 0.115 0.000 1.517 18 Q HN 1.456 nan 8.270 nan 0.000 0.412 19 S N 1.847 117.597 115.700 0.084 0.000 2.677 19 S HA 0.998 5.468 4.470 -0.000 0.000 0.304 19 S C -0.941 173.750 174.600 0.151 0.000 1.108 19 S CA -0.468 57.735 58.200 0.005 0.000 0.944 19 S CB 1.014 64.193 63.200 -0.034 0.000 1.127 19 S HN 0.723 nan 8.310 nan 0.000 0.511 20 F N -1.184 118.766 119.950 0.000 0.000 2.660 20 F HA 0.520 5.047 4.527 -0.000 0.000 0.320 20 F C -0.907 174.893 175.800 0.000 0.000 1.099 20 F CA -0.898 57.102 58.000 0.000 0.000 1.061 20 F CB 0.394 39.394 39.000 0.000 0.000 1.300 20 F HN 0.566 nan 8.300 nan 0.000 0.479 21 E N 1.146 121.443 120.200 0.161 0.000 2.392 21 E HA 0.443 4.793 4.350 -0.000 0.000 0.256 21 E C -1.019 175.722 176.600 0.235 0.000 1.145 21 E CA -0.396 56.065 56.400 0.102 0.000 0.929 21 E CB 1.942 31.682 29.700 0.068 0.000 0.998 21 E HN 0.638 nan 8.360 nan 0.000 0.442 22 V N 3.494 123.496 119.914 0.148 0.000 2.637 22 V HA 0.174 4.294 4.120 -0.000 0.000 0.296 22 V C 0.184 176.329 176.094 0.085 0.000 1.118 22 V CA -0.034 62.366 62.300 0.167 0.000 1.230 22 V CB 0.480 32.455 31.823 0.254 0.000 1.360 22 V HN 0.626 nan 8.190 nan 0.000 0.620 23 I N 2.100 122.708 120.570 0.063 0.000 2.752 23 I HA 0.263 4.432 4.170 -0.000 0.000 0.289 23 I C 0.978 177.115 176.117 0.033 0.000 1.197 23 I CA 0.940 62.263 61.300 0.039 0.000 1.432 23 I CB 0.426 38.445 38.000 0.031 0.000 1.359 23 I HN 0.389 nan 8.210 nan 0.000 0.571 24 L N 4.109 125.348 121.223 0.025 0.000 2.519 24 L HA 0.424 4.764 4.340 -0.000 0.000 0.194 24 L C 1.525 178.404 176.870 0.016 0.000 1.072 24 L CA 2.081 56.934 54.840 0.022 0.000 0.845 24 L CB -0.573 41.499 42.059 0.021 0.000 1.138 24 L HN 0.908 nan 8.230 nan 0.000 0.487 25 K N 1.136 121.544 120.400 0.013 0.000 2.803 25 K HA 0.555 4.875 4.320 -0.000 0.000 0.229 25 K C -2.330 174.275 176.600 0.009 0.000 1.084 25 K CA -1.254 55.039 56.287 0.010 0.000 1.063 25 K CB -0.854 31.651 32.500 0.008 0.000 1.254 25 K HN 0.091 nan 8.250 nan 0.000 0.551 26 P HA -0.119 nan 4.420 nan 0.000 0.270 26 P C -1.451 175.853 177.300 0.006 0.000 1.149 26 P CA -0.473 62.632 63.100 0.008 0.000 0.752 26 P CB 0.325 32.029 31.700 0.007 0.000 0.751 27 P HA -0.148 nan 4.420 nan 0.000 0.218 27 P C 0.020 177.323 177.300 0.004 0.000 1.146 27 P CA 1.395 64.497 63.100 0.005 0.000 0.813 27 P CB -0.201 31.501 31.700 0.004 0.000 0.778 28 S N -1.983 113.719 115.700 0.004 0.000 3.580 28 S HA -0.152 4.318 4.470 -0.000 0.000 0.472 28 S C -0.046 174.556 174.600 0.002 0.000 0.730 28 S CA -0.039 58.163 58.200 0.003 0.000 1.324 28 S CB -2.429 60.772 63.200 0.003 0.000 1.439 28 S HN 0.382 nan 8.310 nan 0.000 0.676 29 F N 1.273 121.224 119.950 0.002 0.000 2.623 29 F HA 0.456 4.983 4.527 -0.000 0.000 0.383 29 F C 1.170 176.971 175.800 0.001 0.000 1.077 29 F CA 0.037 58.038 58.000 0.002 0.000 1.268 29 F CB -1.198 37.803 39.000 0.002 0.000 1.053 29 F HN 1.478 nan 8.300 nan 0.000 0.571 46 S N 1.195 116.894 115.700 -0.001 0.000 2.490 46 S HA 0.012 4.482 4.470 -0.000 0.000 0.291 46 S C 1.340 175.939 174.600 -0.001 0.000 1.182 46 S CA 2.983 61.182 58.200 -0.001 0.000 1.215 46 S CB -1.226 61.974 63.200 -0.001 0.000 1.176 46 S HN 1.802 nan 8.310 nan 0.000 0.440 47 L N -0.610 120.613 121.223 -0.001 0.000 2.492 47 L HA 0.171 4.511 4.340 -0.000 0.000 0.539 47 L C 0.771 177.640 176.870 -0.001 0.000 1.002 47 L CA 1.824 56.663 54.840 -0.001 0.000 1.255 47 L CB -2.385 39.673 42.059 -0.002 0.000 1.655 47 L HN 0.946 nan 8.230 nan 0.000 0.843 48 E N 1.980 122.179 120.200 -0.001 0.000 2.051 48 E HA -0.105 4.245 4.350 -0.000 0.000 0.189 48 E C 1.617 178.216 176.600 -0.001 0.000 0.979 48 E CA 1.558 57.957 56.400 -0.001 0.000 0.803 48 E CB 0.063 29.762 29.700 -0.001 0.000 0.761 48 E HN 1.141 nan 8.360 nan 0.000 0.451 49 E N -0.013 120.186 120.200 -0.002 0.000 2.461 49 E HA -0.222 4.128 4.350 -0.000 0.000 0.210 49 E C 0.526 177.125 176.600 -0.002 0.000 1.079 49 E CA 1.382 57.781 56.400 -0.002 0.000 0.880 49 E CB -0.767 28.932 29.700 -0.002 0.000 0.799 49 E HN 0.414 nan 8.360 nan 0.000 0.548 50 I N 1.236 121.805 120.570 -0.002 0.000 2.234 50 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 50 I C 0.396 176.512 176.117 -0.001 0.000 1.131 50 I CA -0.122 61.177 61.300 -0.002 0.000 1.335 50 I CB -0.354 37.645 38.000 -0.002 0.000 1.511 50 I HN 0.210 nan 8.210 nan 0.000 0.588 51 Q N 0.185 119.985 119.800 -0.001 0.000 2.046 51 Q HA 0.212 4.552 4.340 -0.000 0.000 0.226 51 Q C 1.448 177.447 176.000 -0.000 0.000 0.755 51 Q CA -0.003 55.799 55.803 -0.000 0.000 0.924 51 Q CB 0.146 28.884 28.738 -0.000 0.000 1.188 51 Q HN 0.675 nan 8.270 nan 0.000 0.450 52 K N 0.688 121.087 120.400 -0.001 0.000 2.361 52 K HA 0.163 4.482 4.320 -0.000 0.000 0.196 52 K C 1.505 178.104 176.600 -0.002 0.000 1.039 52 K CA 0.106 56.392 56.287 -0.002 0.000 1.001 52 K CB 0.338 32.836 32.500 -0.003 0.000 0.795 52 K HN -0.044 nan 8.250 nan 0.000 0.495 53 K N 1.141 121.540 120.400 -0.002 0.000 2.097 53 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 53 K C 1.834 178.434 176.600 0.000 0.000 1.050 53 K CA 0.786 57.072 56.287 -0.002 0.000 0.938 53 K CB 0.014 32.513 32.500 -0.001 0.000 0.718 53 K HN 0.058 nan 8.250 nan 0.000 0.442 54 L N 1.903 123.127 121.223 0.001 0.000 2.313 54 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 54 L C 1.259 178.132 176.870 0.004 0.000 1.119 54 L CA 1.525 56.367 54.840 0.003 0.000 0.809 54 L CB -0.210 41.851 42.059 0.003 0.000 0.933 54 L HN 0.221 nan 8.230 nan 0.000 0.449 55 E N -2.305 117.896 120.200 0.003 0.000 2.496 55 E HA 0.293 4.643 4.350 -0.000 0.000 0.200 55 E C 1.176 177.777 176.600 0.002 0.000 1.016 55 E CA 0.517 56.919 56.400 0.004 0.000 0.962 55 E CB 0.233 29.935 29.700 0.004 0.000 1.071 55 E HN 0.274 nan 8.360 nan 0.000 0.457 56 A N 1.031 123.851 122.820 0.001 0.000 2.035 56 A HA 0.435 4.755 4.320 -0.000 0.000 0.208 56 A C 2.324 179.910 177.584 0.004 0.000 1.206 56 A CA 0.690 52.726 52.037 -0.002 0.000 0.773 56 A CB -0.082 18.914 19.000 -0.006 0.000 0.878 56 A HN 0.333 nan 8.150 nan 0.000 0.469 57 A N 0.268 123.092 122.820 0.007 0.000 1.940 57 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 57 A C 1.889 179.484 177.584 0.019 0.000 1.176 57 A CA 1.942 53.986 52.037 0.012 0.000 0.631 57 A CB -0.420 18.585 19.000 0.010 0.000 0.814 57 A HN 0.592 nan 8.150 nan 0.000 0.446 58 E N -0.911 119.299 120.200 0.017 0.000 2.371 58 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 58 E C 1.777 178.395 176.600 0.030 0.000 1.012 58 E CA 0.696 57.109 56.400 0.023 0.000 0.860 58 E CB 0.010 29.720 29.700 0.017 0.000 0.811 58 E HN 0.579 nan 8.360 nan 0.000 0.502 59 E N 0.557 120.770 120.200 0.022 0.000 2.110 59 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 59 E C 1.667 178.296 176.600 0.048 0.000 0.988 59 E CA 1.257 57.668 56.400 0.019 0.000 0.804 59 E CB 0.160 29.855 29.700 -0.008 0.000 0.745 59 E HN 0.120 nan 8.360 nan 0.000 0.458 60 R N -0.845 119.687 120.500 0.054 0.000 2.223 60 R HA 0.190 4.530 4.340 -0.000 0.000 0.198 60 R C 2.324 178.694 176.300 0.117 0.000 0.984 60 R CA 0.291 56.449 56.100 0.098 0.000 1.018 60 R CB 0.048 30.387 30.300 0.065 0.000 0.945 60 R HN 0.017 nan 8.270 nan 0.000 0.479 61 R N 1.408 121.953 120.500 0.075 0.000 2.055 61 R HA -0.096 4.244 4.340 -0.000 0.000 0.228 61 R C 1.257 177.598 176.300 0.069 0.000 1.143 61 R CA 1.519 57.654 56.100 0.058 0.000 0.945 61 R CB 0.038 30.359 30.300 0.036 0.000 0.841 61 R HN -0.160 nan 8.270 nan 0.000 0.429 62 K N -0.287 120.158 120.400 0.074 0.000 2.442 62 K HA -0.164 4.156 4.320 -0.000 0.000 0.199 62 K C 1.514 178.187 176.600 0.122 0.000 1.044 62 K CA 0.945 57.276 56.287 0.075 0.000 0.941 62 K CB -0.331 32.206 32.500 0.063 0.000 0.759 62 K HN 0.298 nan 8.250 nan 0.000 0.472 63 Y N 0.268 120.571 120.300 0.004 0.000 2.230 63 Y HA -0.027 4.523 4.550 -0.000 0.000 0.294 63 Y C 2.193 178.097 175.900 0.006 0.000 1.120 63 Y CA 1.273 59.376 58.100 0.005 0.000 1.129 63 Y CB -0.195 38.266 38.460 0.002 0.000 1.040 63 Y HN 0.045 nan 8.280 nan 0.000 0.519 64 Q N 0.316 120.099 119.800 -0.029 0.000 2.050 64 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 64 Q C 2.401 178.335 176.000 -0.110 0.000 0.980 64 Q CA 2.111 57.840 55.803 -0.122 0.000 0.840 64 Q CB -0.285 28.441 28.738 -0.020 0.000 0.898 64 Q HN 0.619 nan 8.270 nan 0.000 0.424 65 E N 0.000 120.173 120.200 -0.046 0.000 2.077 65 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 65 E C 1.172 177.744 176.600 -0.047 0.000 0.989 65 E CA 1.388 57.768 56.400 -0.033 0.000 0.800 65 E CB -0.193 29.502 29.700 -0.009 0.000 0.746 65 E HN 0.324 nan 8.360 nan 0.000 0.452 66 A N 0.450 123.239 122.820 -0.052 0.000 2.265 66 A HA -0.001 4.319 4.320 -0.000 0.000 0.213 66 A C 1.611 179.138 177.584 -0.095 0.000 1.255 66 A CA 0.920 52.928 52.037 -0.048 0.000 0.862 66 A CB -0.328 18.667 19.000 -0.008 0.000 0.852 66 A HN 0.403 nan 8.150 nan 0.000 0.484 67 E N -1.740 118.369 120.200 -0.152 0.000 2.367 67 E HA 0.245 4.595 4.350 -0.000 0.000 0.204 67 E C 1.484 178.048 176.600 -0.061 0.000 0.840 67 E CA 0.684 56.980 56.400 -0.174 0.000 1.051 67 E CB 0.018 29.491 29.700 -0.379 0.000 1.051 67 E HN 0.351 nan 8.360 nan 0.000 0.509 68 L N 1.043 122.238 121.223 -0.046 0.000 2.693 68 L HA 0.300 4.640 4.340 -0.000 0.000 0.242 68 L C 1.640 178.511 176.870 0.001 0.000 1.157 68 L CA 0.739 55.595 54.840 0.027 0.000 0.929 68 L CB -0.982 41.087 42.059 0.017 0.000 1.103 68 L HN 0.199 nan 8.230 nan 0.000 0.430 69 L N -1.634 119.579 121.223 -0.018 0.000 2.515 69 L HA 0.229 4.569 4.340 -0.000 0.000 0.202 69 L C 2.341 179.200 176.870 -0.019 0.000 1.056 69 L CA 0.762 55.588 54.840 -0.022 0.000 0.847 69 L CB -0.048 41.998 42.059 -0.022 0.000 1.131 69 L HN 0.360 nan 8.230 nan 0.000 0.484 70 K N -0.905 119.488 120.400 -0.012 0.000 2.486 70 K HA -0.134 4.186 4.320 -0.000 0.000 0.194 70 K C 1.606 178.230 176.600 0.040 0.000 1.033 70 K CA 0.635 56.923 56.287 0.003 0.000 1.004 70 K CB -0.045 32.455 32.500 -0.001 0.000 0.798 70 K HN 0.510 nan 8.250 nan 0.000 0.495 71 H N -0.500 118.539 119.070 -0.053 0.000 2.563 71 H HA 0.017 4.573 4.556 -0.000 0.000 0.264 71 H C 1.120 176.422 175.328 -0.043 0.000 0.957 71 H CA 0.214 56.234 56.048 -0.047 0.000 1.173 71 H CB 0.728 30.457 29.762 -0.056 0.000 1.420 71 H HN 0.084 nan 8.280 nan 0.000 0.551 72 L N 0.510 121.639 121.223 -0.157 0.000 2.500 72 L HA 0.350 4.690 4.340 -0.000 0.000 0.219 72 L C 2.013 178.812 176.870 -0.117 0.000 1.057 72 L CA 0.980 55.703 54.840 -0.196 0.000 0.854 72 L CB -0.319 41.665 42.059 -0.125 0.000 1.078 72 L HN 0.201 nan 8.230 nan 0.000 0.480 73 A N -0.931 121.849 122.820 -0.067 0.000 2.233 73 A HA 0.041 4.361 4.320 -0.000 0.000 0.230 73 A C 1.609 179.173 177.584 -0.033 0.000 1.347 73 A CA 0.773 52.786 52.037 -0.039 0.000 1.087 73 A CB -0.493 18.495 19.000 -0.020 0.000 0.871 73 A HN 0.513 nan 8.150 nan 0.000 0.519 74 E N -0.727 119.434 120.200 -0.065 0.000 2.870 74 E HA 0.143 4.493 4.350 -0.000 0.000 0.185 74 E C 1.331 177.893 176.600 -0.063 0.000 1.084 74 E CA -0.106 56.265 56.400 -0.048 0.000 1.246 74 E CB 0.149 29.812 29.700 -0.062 0.000 1.382 74 E HN 0.313 nan 8.360 nan 0.000 0.492 75 K N 0.594 120.895 120.400 -0.165 0.000 2.520 75 K HA -0.164 4.156 4.320 -0.000 0.000 0.198 75 K C 1.687 178.227 176.600 -0.099 0.000 1.045 75 K CA 0.589 56.754 56.287 -0.204 0.000 0.934 75 K CB 0.113 32.457 32.500 -0.259 0.000 0.766 75 K HN -0.100 nan 8.250 nan 0.000 0.483 76 R N 0.774 121.243 120.500 -0.052 0.000 2.009 76 R HA 0.056 4.396 4.340 -0.000 0.000 0.213 76 R C 1.331 177.651 176.300 0.034 0.000 1.297 76 R CA 0.987 57.079 56.100 -0.013 0.000 1.008 76 R CB -0.598 29.689 30.300 -0.021 0.000 0.852 76 R HN 0.058 nan 8.270 nan 0.000 0.475 77 E N 0.631 120.851 120.200 0.033 0.000 2.482 77 E HA -0.153 4.197 4.350 -0.000 0.000 0.200 77 E C 1.138 177.787 176.600 0.081 0.000 1.147 77 E CA 0.221 56.647 56.400 0.043 0.000 0.912 77 E CB -0.139 29.575 29.700 0.023 0.000 0.938 77 E HN 0.417 nan 8.360 nan 0.000 0.519 78 H N -0.506 118.553 119.070 -0.019 0.000 2.431 78 H HA 0.064 4.620 4.556 -0.000 0.000 0.295 78 H C 1.988 177.307 175.328 -0.014 0.000 1.038 78 H CA 0.916 56.955 56.048 -0.015 0.000 1.360 78 H CB 0.285 30.038 29.762 -0.016 0.000 1.433 78 H HN 0.081 nan 8.280 nan 0.000 0.536 79 E N 0.810 121.186 120.200 0.293 0.000 2.171 79 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 79 E C 2.344 178.976 176.600 0.053 0.000 0.997 79 E CA 0.786 57.282 56.400 0.160 0.000 0.810 79 E CB -0.019 29.733 29.700 0.087 0.000 0.738 79 E HN 0.366 nan 8.360 nan 0.000 0.467 80 R N 1.029 121.550 120.500 0.034 0.000 2.094 80 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 80 R C 1.632 177.919 176.300 -0.022 0.000 1.137 80 R CA 2.086 58.189 56.100 0.005 0.000 0.943 80 R CB -0.242 30.060 30.300 0.004 0.000 0.850 80 R HN 0.163 nan 8.270 nan 0.000 0.433 81 E N -0.100 120.062 120.200 -0.062 0.000 1.987 81 E HA -0.134 4.215 4.350 -0.000 0.000 0.200 81 E C 2.242 178.786 176.600 -0.095 0.000 0.990 81 E CA 1.781 58.118 56.400 -0.106 0.000 0.859 81 E CB -0.695 28.879 29.700 -0.209 0.000 0.805 81 E HN 0.267 nan 8.360 nan 0.000 0.499 82 V N 1.435 121.264 119.914 -0.142 0.000 2.277 82 V HA -0.457 3.663 4.120 -0.000 0.000 0.256 82 V C 2.721 178.797 176.094 -0.029 0.000 1.069 82 V CA 4.468 66.726 62.300 -0.070 0.000 1.096 82 V CB -1.906 29.910 31.823 -0.012 0.000 0.741 82 V HN 0.386 nan 8.190 nan 0.000 0.470 83 I N 0.191 120.754 120.570 -0.011 0.000 2.145 83 I HA -0.296 3.874 4.170 -0.000 0.000 0.244 83 I C 2.442 178.554 176.117 -0.009 0.000 1.075 83 I CA 4.151 65.448 61.300 -0.004 0.000 1.332 83 I CB -1.214 36.788 38.000 0.003 0.000 1.033 83 I HN 0.968 nan 8.210 nan 0.000 0.410 84 Q N 0.045 119.836 119.800 -0.016 0.000 2.423 84 Q HA 0.256 4.596 4.340 -0.000 0.000 0.231 84 Q C 1.865 177.855 176.000 -0.017 0.000 0.894 84 Q CA 0.993 56.788 55.803 -0.013 0.000 0.938 84 Q CB -0.414 28.318 28.738 -0.011 0.000 1.079 84 Q HN 0.546 nan 8.270 nan 0.000 0.552 85 K N 0.757 121.139 120.400 -0.031 0.000 2.665 85 K HA 0.402 4.722 4.320 -0.000 0.000 0.196 85 K C 1.355 177.940 176.600 -0.025 0.000 1.021 85 K CA 0.999 57.266 56.287 -0.033 0.000 1.066 85 K CB -0.664 31.803 32.500 -0.054 0.000 0.849 85 K HN 0.537 nan 8.250 nan 0.000 0.500 86 A N -0.085 122.724 122.820 -0.018 0.000 2.042 86 A HA 0.339 4.659 4.320 -0.000 0.000 0.207 86 A C 2.087 179.670 177.584 -0.002 0.000 1.598 86 A CA 0.589 52.618 52.037 -0.012 0.000 0.818 86 A CB -0.147 18.846 19.000 -0.013 0.000 1.169 86 A HN 0.315 nan 8.150 nan 0.000 0.548 87 I N 0.668 121.238 120.570 0.000 0.000 2.143 87 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 87 I C 2.865 178.991 176.117 0.014 0.000 1.068 87 I CA 2.575 63.880 61.300 0.009 0.000 1.326 87 I CB -0.090 37.914 38.000 0.006 0.000 1.028 87 I HN 0.533 nan 8.210 nan 0.000 0.412 88 E N 0.356 120.560 120.200 0.007 0.000 2.153 88 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 88 E C 1.801 178.412 176.600 0.017 0.000 0.988 88 E CA 1.371 57.777 56.400 0.010 0.000 0.811 88 E CB -0.880 28.820 29.700 0.001 0.000 0.746 88 E HN 0.850 nan 8.360 nan 0.000 0.466 89 E N -0.696 119.512 120.200 0.014 0.000 2.489 89 E HA 0.037 4.386 4.350 -0.000 0.000 0.193 89 E C 1.646 178.270 176.600 0.041 0.000 1.057 89 E CA 0.777 57.190 56.400 0.022 0.000 0.866 89 E CB -0.025 29.678 29.700 0.005 0.000 0.916 89 E HN 0.480 nan 8.360 nan 0.000 0.500 90 N N 1.331 120.060 118.700 0.047 0.000 2.333 90 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 90 N C 1.460 177.052 175.510 0.138 0.000 1.030 90 N CA 1.115 54.213 53.050 0.081 0.000 0.867 90 N CB -0.027 38.492 38.487 0.055 0.000 1.027 90 N HN 0.206 nan 8.380 nan 0.000 0.435 91 N N 0.456 119.209 118.700 0.087 0.000 2.588 91 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 91 N C 0.629 176.182 175.510 0.070 0.000 1.094 91 N CA 0.505 53.599 53.050 0.072 0.000 0.921 91 N CB -0.474 38.034 38.487 0.036 0.000 0.959 91 N HN 0.410 nan 8.380 nan 0.000 0.448 92 N N 0.076 118.830 118.700 0.090 0.000 2.519 92 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 92 N C 0.825 176.418 175.510 0.138 0.000 1.062 92 N CA 0.650 53.751 53.050 0.086 0.000 0.910 92 N CB -0.002 38.531 38.487 0.076 0.000 0.958 92 N HN 0.306 nan 8.380 nan 0.000 0.445 93 F N 0.162 120.110 119.950 -0.004 0.000 2.480 93 F HA 0.247 4.774 4.527 -0.000 0.000 0.280 93 F C 2.022 177.820 175.800 -0.002 0.000 1.002 93 F CA -0.161 57.837 58.000 -0.003 0.000 1.325 93 F CB -0.597 38.401 39.000 -0.003 0.000 1.134 93 F HN -0.249 nan 8.300 nan 0.000 0.646 94 I N 2.160 122.639 120.570 -0.152 0.000 2.091 94 I HA -0.350 3.820 4.170 -0.000 0.000 0.240 94 I C 2.333 178.307 176.117 -0.238 0.000 1.046 94 I CA 2.828 63.971 61.300 -0.261 0.000 1.306 94 I CB -0.522 37.458 38.000 -0.033 0.000 1.018 94 I HN 0.289 nan 8.210 nan 0.000 0.404 95 K N 0.182 120.511 120.400 -0.119 0.000 2.551 95 K HA 0.124 4.444 4.320 -0.000 0.000 0.204 95 K C 1.352 177.901 176.600 -0.086 0.000 1.033 95 K CA 0.627 56.861 56.287 -0.089 0.000 1.187 95 K CB -0.606 31.869 32.500 -0.043 0.000 0.900 95 K HN 0.480 nan 8.250 nan 0.000 0.499 96 M N -1.047 118.476 119.600 -0.129 0.000 2.557 96 M HA 0.257 4.737 4.480 -0.000 0.000 0.262 96 M C 1.847 178.049 176.300 -0.162 0.000 1.168 96 M CA 1.684 56.920 55.300 -0.106 0.000 1.194 96 M CB 0.336 32.906 32.600 -0.051 0.000 1.311 96 M HN 0.253 nan 8.290 nan 0.000 0.489 97 A N 0.398 123.031 122.820 -0.311 0.000 2.415 97 A HA 0.097 4.417 4.320 -0.000 0.000 0.248 97 A C 1.729 179.181 177.584 -0.220 0.000 1.299 97 A CA -0.031 51.831 52.037 -0.292 0.000 0.899 97 A CB -0.551 18.182 19.000 -0.446 0.000 0.997 97 A HN 0.576 nan 8.150 nan 0.000 0.506 98 K N 0.225 120.520 120.400 -0.174 0.000 2.400 98 K HA -0.041 4.278 4.320 -0.000 0.000 0.194 98 K C 1.509 178.062 176.600 -0.079 0.000 1.033 98 K CA 1.280 57.499 56.287 -0.113 0.000 1.021 98 K CB 0.203 32.648 32.500 -0.091 0.000 0.808 98 K HN 0.645 nan 8.250 nan 0.000 0.505 99 E N -0.497 119.656 120.200 -0.078 0.000 2.474 99 E HA -0.022 4.328 4.350 -0.000 0.000 0.215 99 E C 1.484 178.056 176.600 -0.047 0.000 0.867 99 E CA 0.339 56.708 56.400 -0.053 0.000 1.135 99 E CB 0.062 29.736 29.700 -0.042 0.000 1.147 99 E HN 0.061 nan 8.360 nan 0.000 0.534 100 K N 1.215 121.579 120.400 -0.060 0.000 2.520 100 K HA -0.028 4.292 4.320 -0.000 0.000 0.197 100 K C 1.614 178.189 176.600 -0.041 0.000 1.043 100 K CA 1.409 57.668 56.287 -0.047 0.000 0.944 100 K CB -0.679 31.788 32.500 -0.055 0.000 0.770 100 K HN 0.200 nan 8.250 nan 0.000 0.480 101 L N -1.586 119.608 121.223 -0.048 0.000 2.838 101 L HA 0.565 4.905 4.340 -0.000 0.000 0.184 101 L C 2.269 179.122 176.870 -0.028 0.000 1.336 101 L CA 0.781 55.599 54.840 -0.037 0.000 2.330 101 L CB -0.201 41.831 42.059 -0.045 0.000 2.220 101 L HN 0.100 nan 8.230 nan 0.000 1.026 102 A N -0.537 122.266 122.820 -0.029 0.000 2.283 102 A HA 0.036 4.356 4.320 -0.000 0.000 0.203 102 A C 1.477 179.050 177.584 -0.019 0.000 1.297 102 A CA 1.655 53.679 52.037 -0.022 0.000 0.828 102 A CB -1.398 17.589 19.000 -0.022 0.000 0.749 102 A HN 0.679 nan 8.150 nan 0.000 0.511 103 Q N -0.569 119.219 119.800 -0.020 0.000 2.211 103 Q HA 0.257 4.597 4.340 -0.000 0.000 0.242 103 Q C 1.647 177.639 176.000 -0.013 0.000 0.825 103 Q CA 0.671 56.464 55.803 -0.016 0.000 0.951 103 Q CB -0.345 28.382 28.738 -0.019 0.000 1.130 103 Q HN 0.700 nan 8.270 nan 0.000 0.496 104 K N -0.829 119.563 120.400 -0.013 0.000 2.367 104 K HA 0.297 4.616 4.320 -0.000 0.000 0.194 104 K C 1.365 177.962 176.600 -0.005 0.000 1.027 104 K CA 0.486 56.768 56.287 -0.008 0.000 1.075 104 K CB 0.214 32.709 32.500 -0.009 0.000 0.845 104 K HN 0.409 nan 8.250 nan 0.000 0.529 105 M N -0.144 119.451 119.600 -0.008 0.000 2.292 105 M HA 0.115 4.595 4.480 -0.000 0.000 0.286 105 M C 0.581 176.879 176.300 -0.004 0.000 1.002 105 M CA 0.255 55.552 55.300 -0.005 0.000 1.029 105 M CB 0.933 33.528 32.600 -0.007 0.000 1.537 105 M HN -0.004 nan 8.290 nan 0.000 0.543 106 E N -0.544 119.652 120.200 -0.006 0.000 2.501 106 E HA 0.065 4.415 4.350 -0.000 0.000 0.201 106 E C 1.251 177.848 176.600 -0.005 0.000 1.016 106 E CA 0.066 56.462 56.400 -0.006 0.000 0.920 106 E CB 0.620 30.315 29.700 -0.008 0.000 1.023 106 E HN 0.345 nan 8.360 nan 0.000 0.474 107 S N 0.214 115.912 115.700 -0.004 0.000 2.501 107 S HA 0.018 4.488 4.470 -0.000 0.000 0.220 107 S C 1.516 176.117 174.600 0.001 0.000 0.997 107 S CA 0.322 58.520 58.200 -0.004 0.000 0.919 107 S CB 0.069 63.267 63.200 -0.004 0.000 0.778 107 S HN 0.238 nan 8.310 nan 0.000 0.523 108 N N 1.712 120.414 118.700 0.004 0.000 2.132 108 N HA -0.088 4.652 4.740 -0.000 0.000 0.187 108 N C 1.984 177.502 175.510 0.013 0.000 1.038 108 N CA 1.022 54.079 53.050 0.012 0.000 0.846 108 N CB -0.358 38.136 38.487 0.010 0.000 1.012 108 N HN 0.362 nan 8.380 nan 0.000 0.429 109 K N 1.167 121.572 120.400 0.007 0.000 2.089 109 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 109 K C 1.825 178.428 176.600 0.005 0.000 1.048 109 K CA 2.217 58.508 56.287 0.007 0.000 0.926 109 K CB -0.333 32.169 32.500 0.002 0.000 0.714 109 K HN 0.361 nan 8.250 nan 0.000 0.448 110 E N 1.158 121.357 120.200 -0.001 0.000 2.216 110 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 110 E C 1.676 178.267 176.600 -0.014 0.000 0.988 110 E CA 1.026 57.422 56.400 -0.008 0.000 0.834 110 E CB -0.738 28.955 29.700 -0.013 0.000 0.772 110 E HN 0.624 nan 8.360 nan 0.000 0.479 111 N N -0.461 118.237 118.700 -0.004 0.000 2.109 111 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 111 N C 2.270 177.798 175.510 0.031 0.000 1.034 111 N CA 1.219 54.267 53.050 -0.004 0.000 0.846 111 N CB -0.072 38.426 38.487 0.018 0.000 1.010 111 N HN 0.409 nan 8.380 nan 0.000 0.425 112 R N 1.566 122.105 120.500 0.065 0.000 2.061 112 R HA -0.098 4.241 4.340 -0.000 0.000 0.230 112 R C 1.701 178.048 176.300 0.077 0.000 1.140 112 R CA 1.315 57.479 56.100 0.106 0.000 0.940 112 R CB -0.486 29.857 30.300 0.071 0.000 0.839 112 R HN 0.210 nan 8.270 nan 0.000 0.429 113 E N -0.181 120.041 120.200 0.037 0.000 2.301 113 E HA -0.213 4.137 4.350 -0.000 0.000 0.202 113 E C 1.243 177.853 176.600 0.017 0.000 1.017 113 E CA 1.402 57.817 56.400 0.024 0.000 0.831 113 E CB -0.029 29.677 29.700 0.010 0.000 0.742 113 E HN 0.569 nan 8.360 nan 0.000 0.491 114 A N -0.707 122.110 122.820 -0.005 0.000 2.308 114 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 114 A C 1.286 178.844 177.584 -0.042 0.000 1.216 114 A CA -0.015 52.001 52.037 -0.035 0.000 0.864 114 A CB 0.056 19.012 19.000 -0.072 0.000 0.902 114 A HN 0.153 nan 8.150 nan 0.000 0.499 115 H N -1.271 117.799 119.070 -0.000 0.000 2.592 115 H HA 0.223 4.779 4.556 -0.000 0.000 0.265 115 H C 2.193 177.521 175.328 0.001 0.000 0.955 115 H CA 1.135 57.183 56.048 0.000 0.000 1.175 115 H CB 0.316 30.078 29.762 -0.000 0.000 1.433 115 H HN 0.408 nan 8.280 nan 0.000 0.537 116 L N 0.002 121.296 121.223 0.119 0.000 2.062 116 L HA 0.273 4.613 4.340 -0.000 0.000 0.202 116 L C 2.851 179.751 176.870 0.049 0.000 1.079 116 L CA 1.751 56.630 54.840 0.065 0.000 0.755 116 L CB -1.802 40.283 42.059 0.043 0.000 0.913 116 L HN 0.389 nan 8.230 nan 0.000 0.445 117 A N -0.173 122.669 122.820 0.036 0.000 1.927 117 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 117 A C 2.752 180.353 177.584 0.029 0.000 1.185 117 A CA 2.900 54.951 52.037 0.023 0.000 0.639 117 A CB -1.145 17.861 19.000 0.010 0.000 0.820 117 A HN 1.536 nan 8.150 nan 0.000 0.451 118 A N -1.176 121.670 122.820 0.043 0.000 1.972 118 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 118 A C 2.161 179.780 177.584 0.059 0.000 1.169 118 A CA 2.179 54.250 52.037 0.057 0.000 0.635 118 A CB -0.480 18.581 19.000 0.102 0.000 0.810 118 A HN 0.718 nan 8.150 nan 0.000 0.446 119 M N -0.674 118.962 119.600 0.060 0.000 2.064 119 M HA -0.011 4.469 4.480 -0.000 0.000 0.260 119 M C 1.873 178.190 176.300 0.029 0.000 1.073 119 M CA 1.862 57.186 55.300 0.040 0.000 1.124 119 M CB -0.427 32.193 32.600 0.034 0.000 1.326 119 M HN 0.279 nan 8.290 nan 0.000 0.410 120 L N -0.350 120.889 121.223 0.027 0.000 2.072 120 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 120 L C 2.375 179.257 176.870 0.020 0.000 1.079 120 L CA 1.515 56.368 54.840 0.021 0.000 0.752 120 L CB -0.486 41.583 42.059 0.018 0.000 0.906 120 L HN 0.472 nan 8.230 nan 0.000 0.436 121 E N -0.098 120.113 120.200 0.020 0.000 2.478 121 E HA -0.217 4.132 4.350 -0.000 0.000 0.198 121 E C 2.099 178.710 176.600 0.020 0.000 1.046 121 E CA 0.282 56.693 56.400 0.018 0.000 0.870 121 E CB 0.160 29.869 29.700 0.014 0.000 0.818 121 E HN 0.239 nan 8.360 nan 0.000 0.527 122 R N -0.434 120.079 120.500 0.022 0.000 2.275 122 R HA 0.062 4.402 4.340 -0.000 0.000 0.199 122 R C 1.593 177.909 176.300 0.026 0.000 0.989 122 R CA 0.228 56.341 56.100 0.022 0.000 1.016 122 R CB 0.232 30.544 30.300 0.021 0.000 0.918 122 R HN 0.227 nan 8.270 nan 0.000 0.473 123 L N -0.269 120.969 121.223 0.026 0.000 2.185 123 L HA 0.032 4.372 4.340 -0.000 0.000 0.198 123 L C 1.977 178.866 176.870 0.032 0.000 1.079 123 L CA 0.732 55.589 54.840 0.028 0.000 0.780 123 L CB -0.265 41.807 42.059 0.022 0.000 0.955 123 L HN 0.099 nan 8.230 nan 0.000 0.462 124 Q N -0.010 119.805 119.800 0.025 0.000 2.592 124 Q HA -0.240 4.100 4.340 -0.000 0.000 0.219 124 Q C 1.401 177.423 176.000 0.036 0.000 0.984 124 Q CA 0.947 56.765 55.803 0.025 0.000 0.911 124 Q CB 0.071 28.820 28.738 0.019 0.000 0.962 124 Q HN 0.404 nan 8.270 nan 0.000 0.532 125 E N -0.680 119.547 120.200 0.046 0.000 2.508 125 E HA -0.001 4.349 4.350 -0.000 0.000 0.217 125 E C 0.841 177.496 176.600 0.092 0.000 0.896 125 E CA 0.135 56.569 56.400 0.057 0.000 1.118 125 E CB 0.535 30.255 29.700 0.033 0.000 1.133 125 E HN -0.022 nan 8.360 nan 0.000 0.526 126 K N 0.499 120.956 120.400 0.094 0.000 2.374 126 K HA 0.037 4.357 4.320 -0.000 0.000 0.196 126 K C 0.764 177.451 176.600 0.144 0.000 1.023 126 K CA 0.465 56.851 56.287 0.166 0.000 1.103 126 K CB 0.506 33.072 32.500 0.110 0.000 0.848 126 K HN -0.053 nan 8.250 nan 0.000 0.528 127 D N -0.269 120.179 120.400 0.079 0.000 2.652 127 D HA 0.013 4.653 4.640 -0.000 0.000 0.261 127 D C 1.530 177.837 176.300 0.012 0.000 1.024 127 D CA 1.118 55.134 54.000 0.027 0.000 0.958 127 D CB -0.033 40.778 40.800 0.019 0.000 1.113 127 D HN 0.063 nan 8.370 nan 0.000 0.471 128 K N 0.717 121.137 120.400 0.034 0.000 2.616 128 K HA -0.088 4.232 4.320 -0.000 0.000 0.192 128 K C 1.434 178.072 176.600 0.062 0.000 1.031 128 K CA 1.381 57.687 56.287 0.030 0.000 1.004 128 K CB -1.238 31.280 32.500 0.030 0.000 0.810 128 K HN 0.453 nan 8.250 nan 0.000 0.497 129 H N -1.923 117.148 119.070 0.002 0.000 2.506 129 H HA 0.450 5.006 4.556 -0.000 0.000 0.289 129 H C 2.073 177.402 175.328 0.001 0.000 1.009 129 H CA 1.054 57.103 56.048 0.002 0.000 1.303 129 H CB 0.267 30.030 29.762 0.002 0.000 1.453 129 H HN 0.223 nan 8.280 nan 0.000 0.526 130 A N 0.648 123.177 122.820 -0.485 0.000 2.066 130 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 130 A C 2.302 179.749 177.584 -0.228 0.000 1.157 130 A CA 1.711 53.477 52.037 -0.452 0.000 0.670 130 A CB -1.014 17.849 19.000 -0.228 0.000 0.804 130 A HN 0.710 nan 8.150 nan 0.000 0.453 131 E N -0.798 119.320 120.200 -0.136 0.000 2.051 131 E HA -0.027 4.323 4.350 -0.000 0.000 0.189 131 E C 1.927 178.489 176.600 -0.063 0.000 0.979 131 E CA 1.718 58.073 56.400 -0.075 0.000 0.803 131 E CB -1.184 28.492 29.700 -0.040 0.000 0.761 131 E HN 0.857 nan 8.360 nan 0.000 0.451 132 E N 0.276 120.445 120.200 -0.053 0.000 2.347 132 E HA 0.141 4.491 4.350 -0.000 0.000 0.196 132 E C 1.981 178.565 176.600 -0.026 0.000 1.008 132 E CA 1.123 57.510 56.400 -0.023 0.000 0.852 132 E CB -0.534 29.171 29.700 0.008 0.000 0.783 132 E HN 0.984 nan 8.360 nan 0.000 0.505 133 V N -2.775 117.100 119.914 -0.065 0.000 3.252 133 V HA 0.522 4.642 4.120 -0.000 0.000 0.350 133 V C 1.377 177.441 176.094 -0.051 0.000 1.329 133 V CA 0.133 62.404 62.300 -0.048 0.000 1.258 133 V CB 0.014 31.816 31.823 -0.035 0.000 1.208 133 V HN 0.243 nan 8.190 nan 0.000 0.462 134 R N 0.484 120.955 120.500 -0.048 0.000 2.310 134 R HA 0.362 4.702 4.340 -0.000 0.000 0.199 134 R C 2.296 178.583 176.300 -0.022 0.000 0.891 134 R CA 0.954 57.034 56.100 -0.034 0.000 1.060 134 R CB -0.160 30.117 30.300 -0.038 0.000 1.188 134 R HN 0.418 nan 8.270 nan 0.000 0.607 135 K N 1.001 121.389 120.400 -0.020 0.000 2.519 135 K HA -0.107 4.212 4.320 -0.000 0.000 0.196 135 K C 1.299 177.895 176.600 -0.007 0.000 1.041 135 K CA 1.930 58.210 56.287 -0.012 0.000 0.954 135 K CB -0.945 31.549 32.500 -0.009 0.000 0.774 135 K HN 0.375 nan 8.250 nan 0.000 0.480 136 N N -1.092 117.604 118.700 -0.008 0.000 2.368 136 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 136 N C 1.914 177.422 175.510 -0.003 0.000 1.076 136 N CA 1.310 54.358 53.050 -0.002 0.000 0.889 136 N CB 0.198 38.688 38.487 0.004 0.000 1.040 136 N HN 0.350 nan 8.380 nan 0.000 0.463 137 K N 0.443 120.838 120.400 -0.008 0.000 2.021 137 K HA 0.169 4.489 4.320 -0.000 0.000 0.205 137 K C 1.724 178.320 176.600 -0.006 0.000 1.047 137 K CA 1.582 57.865 56.287 -0.007 0.000 0.943 137 K CB -1.856 30.637 32.500 -0.011 0.000 0.725 137 K HN 0.525 nan 8.250 nan 0.000 0.439 138 E N 0.293 120.489 120.200 -0.007 0.000 2.888 138 E HA 0.522 4.872 4.350 -0.000 0.000 0.271 138 E C 0.848 177.446 176.600 -0.004 0.000 1.527 138 E CA 0.655 57.051 56.400 -0.006 0.000 1.700 138 E CB -1.491 28.205 29.700 -0.007 0.000 1.410 138 E HN 1.299 nan 8.360 nan 0.000 0.445 139 L N -2.953 118.269 121.223 -0.002 0.000 4.478 139 L HA 0.683 5.023 4.340 -0.000 0.000 0.444 139 L C 1.498 178.368 176.870 0.000 0.000 1.013 139 L CA 0.748 55.588 54.840 -0.001 0.000 1.688 139 L CB -1.089 40.970 42.059 -0.000 0.000 1.834 139 L HN 0.651 nan 8.230 nan 0.000 0.629 140 K N 0.000 120.400 120.400 0.000 0.000 2.780 140 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 140 K CA 0.000 56.288 56.287 0.001 0.000 0.838 140 K CB 0.000 32.501 32.500 0.002 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543