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 3gl9_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKKVLLVDDS AVLRKIVSFN LKKEGYEVIE AENGQIALEK LSEFTPDLIV DATA SEQUENCE LXIMMPVMDG FTVLKKLQEK EEWKRIPVIV LTAKGGEEDE SLALSLGARK DATA SEQUENCE VMRKPFSPSQ FIEEVKHLLN E 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 0.000 174.656 174.600 0.093 0.000 1.055 2 S CA 0.000 58.245 58.200 0.074 0.000 1.107 2 S CB 0.000 63.227 63.200 0.045 0.000 0.593 3 K N 1.940 122.430 120.400 0.151 0.000 2.258 3 K HA 0.331 4.651 4.320 -0.000 0.000 0.264 3 K C -0.621 176.018 176.600 0.064 0.000 1.007 3 K CA 0.127 56.457 56.287 0.071 0.000 0.941 3 K CB 0.605 33.092 32.500 -0.023 0.000 0.966 3 K HN 0.223 nan 8.250 nan 0.000 0.480 4 K N 1.356 121.773 120.400 0.027 0.000 2.345 4 K HA 0.396 4.716 4.320 -0.000 0.000 0.255 4 K C -0.989 175.638 176.600 0.045 0.000 0.934 4 K CA -0.793 55.535 56.287 0.068 0.000 0.801 4 K CB 2.069 34.645 32.500 0.127 0.000 1.137 4 K HN 0.179 nan 8.250 nan 0.000 0.424 5 V N 3.594 123.539 119.914 0.051 0.000 2.448 5 V HA 0.271 4.391 4.120 -0.000 0.000 0.295 5 V C -0.769 175.373 176.094 0.080 0.000 1.025 5 V CA -1.015 61.297 62.300 0.020 0.000 0.859 5 V CB 1.487 33.298 31.823 -0.020 0.000 0.988 5 V HN 0.571 nan 8.190 nan 0.000 0.431 6 L N 6.015 127.271 121.223 0.055 0.000 2.281 6 L HA 0.499 4.838 4.340 -0.000 0.000 0.285 6 L C -0.566 176.312 176.870 0.013 0.000 1.074 6 L CA 0.274 55.147 54.840 0.055 0.000 0.817 6 L CB 0.767 42.812 42.059 -0.023 0.000 1.168 6 L HN 0.645 nan 8.230 nan 0.000 0.434 7 L N 6.721 127.961 121.223 0.029 0.000 2.294 7 L HA 0.530 4.870 4.340 -0.000 0.000 0.283 7 L C -1.258 175.608 176.870 -0.005 0.000 1.015 7 L CA -0.631 54.220 54.840 0.017 0.000 0.831 7 L CB 1.469 43.553 42.059 0.041 0.000 1.217 7 L HN 0.420 nan 8.230 nan 0.000 0.420 8 V N 4.286 124.182 119.914 -0.029 0.000 2.326 8 V HA 0.558 4.678 4.120 -0.000 0.000 0.281 8 V C -0.554 175.510 176.094 -0.049 0.000 1.015 8 V CA -0.524 61.749 62.300 -0.044 0.000 0.823 8 V CB 1.379 33.160 31.823 -0.070 0.000 1.009 8 V HN 0.681 nan 8.190 nan 0.000 0.436 9 D N 2.988 123.366 120.400 -0.038 0.000 2.787 9 D HA 0.091 4.730 4.640 -0.000 0.000 0.215 9 D C -0.124 176.159 176.300 -0.028 0.000 1.246 9 D CA -0.256 53.721 54.000 -0.039 0.000 0.798 9 D CB 2.655 43.433 40.800 -0.036 0.000 1.649 9 D HN 0.607 nan 8.370 nan 0.000 0.507 10 D N 0.747 121.129 120.400 -0.030 0.000 2.347 10 D HA -0.076 4.564 4.640 -0.000 0.000 0.215 10 D C 0.503 176.793 176.300 -0.015 0.000 0.976 10 D CA 0.043 54.031 54.000 -0.021 0.000 0.884 10 D CB 0.247 41.033 40.800 -0.023 0.000 0.915 10 D HN 0.068 nan 8.370 nan 0.000 0.526 11 S N -0.251 115.440 115.700 -0.015 0.000 2.411 11 S HA 0.498 4.968 4.470 -0.000 0.000 0.294 11 S C 1.161 175.758 174.600 -0.005 0.000 1.115 11 S CA -0.156 58.038 58.200 -0.011 0.000 1.071 11 S CB 1.077 64.271 63.200 -0.011 0.000 0.967 11 S HN 0.251 nan 8.310 nan 0.000 0.488 12 A N 5.279 128.097 122.820 -0.004 0.000 1.972 12 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 12 A C 2.016 179.601 177.584 0.001 0.000 1.169 12 A CA 1.700 53.738 52.037 0.001 0.000 0.635 12 A CB -0.786 18.214 19.000 -0.000 0.000 0.810 12 A HN 0.765 nan 8.150 nan 0.000 0.446 13 V N 0.298 120.208 119.914 -0.006 0.000 2.295 13 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 13 V C 2.490 178.584 176.094 -0.000 0.000 1.049 13 V CA 1.794 64.087 62.300 -0.011 0.000 1.024 13 V CB -0.809 31.002 31.823 -0.020 0.000 0.648 13 V HN 0.648 nan 8.190 nan 0.000 0.447 14 L N 0.566 121.793 121.223 0.007 0.000 2.012 14 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 14 L C 2.710 179.603 176.870 0.038 0.000 1.073 14 L CA 2.122 56.978 54.840 0.027 0.000 0.748 14 L CB -0.961 41.108 42.059 0.016 0.000 0.891 14 L HN 0.316 nan 8.230 nan 0.000 0.431 15 R N -0.150 120.365 120.500 0.024 0.000 2.096 15 R HA -0.216 4.123 4.340 -0.000 0.000 0.235 15 R C 2.308 178.645 176.300 0.062 0.000 1.127 15 R CA 1.632 57.753 56.100 0.035 0.000 0.968 15 R CB -0.272 30.043 30.300 0.025 0.000 0.861 15 R HN 0.416 nan 8.270 nan 0.000 0.440 16 K N 1.079 121.509 120.400 0.051 0.000 2.057 16 K HA -0.133 4.186 4.320 -0.000 0.000 0.207 16 K C 2.014 178.676 176.600 0.103 0.000 1.049 16 K CA 1.306 57.630 56.287 0.063 0.000 0.931 16 K CB -0.035 32.476 32.500 0.018 0.000 0.714 16 K HN 0.079 nan 8.250 nan 0.000 0.440 17 I N 0.400 121.018 120.570 0.081 0.000 2.202 17 I HA -0.252 3.917 4.170 -0.000 0.000 0.242 17 I C 2.184 178.459 176.117 0.263 0.000 1.091 17 I CA 0.828 62.201 61.300 0.122 0.000 1.368 17 I CB -0.091 37.946 38.000 0.061 0.000 1.058 17 I HN -0.023 nan 8.210 nan 0.000 0.410 18 V N -0.221 119.815 119.914 0.202 0.000 2.358 18 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 18 V C 2.589 178.815 176.094 0.220 0.000 1.047 18 V CA 2.131 64.528 62.300 0.163 0.000 1.035 18 V CB -0.558 31.238 31.823 -0.045 0.000 0.658 18 V HN 0.476 nan 8.190 nan 0.000 0.452 19 S N -0.399 115.413 115.700 0.186 0.000 2.359 19 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 19 S C 1.950 176.676 174.600 0.210 0.000 1.035 19 S CA 2.045 60.351 58.200 0.177 0.000 1.018 19 S CB -0.499 62.783 63.200 0.137 0.000 0.876 19 S HN 0.559 nan 8.310 nan 0.000 0.448 20 F N 3.001 123.005 119.950 0.090 0.000 2.043 20 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 20 F C 2.265 178.128 175.800 0.104 0.000 1.121 20 F CA 2.284 60.332 58.000 0.080 0.000 1.199 20 F CB -0.812 38.228 39.000 0.066 0.000 0.968 20 F HN 0.294 nan 8.300 nan 0.000 0.478 21 N N 0.366 119.252 118.700 0.310 0.000 2.061 21 N HA -0.208 4.532 4.740 -0.000 0.000 0.193 21 N C 1.790 177.388 175.510 0.146 0.000 1.030 21 N CA 1.603 54.797 53.050 0.240 0.000 0.856 21 N CB -0.350 38.399 38.487 0.436 0.000 1.023 21 N HN 0.237 nan 8.380 nan 0.000 0.424 22 L N 1.927 123.277 121.223 0.212 0.000 2.056 22 L HA -0.072 4.267 4.340 -0.000 0.000 0.207 22 L C 2.165 179.082 176.870 0.077 0.000 1.078 22 L CA 1.541 56.523 54.840 0.235 0.000 0.749 22 L CB -0.719 41.509 42.059 0.282 0.000 0.901 22 L HN 0.049 nan 8.230 nan 0.000 0.433 23 K N -0.842 119.565 120.400 0.011 0.000 2.148 23 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 23 K C 1.931 178.424 176.600 -0.178 0.000 1.050 23 K CA 0.665 56.912 56.287 -0.068 0.000 0.942 23 K CB 0.006 32.477 32.500 -0.048 0.000 0.724 23 K HN 0.125 nan 8.250 nan 0.000 0.446 24 K N 0.954 121.204 120.400 -0.250 0.000 2.280 24 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 24 K C 1.356 177.814 176.600 -0.237 0.000 1.047 24 K CA 1.011 57.132 56.287 -0.276 0.000 0.942 24 K CB 0.122 32.408 32.500 -0.357 0.000 0.739 24 K HN 0.186 nan 8.250 nan 0.000 0.457 25 E N -0.541 119.484 120.200 -0.292 0.000 2.489 25 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 25 E C 0.982 177.186 176.600 -0.660 0.000 1.057 25 E CA 0.415 56.533 56.400 -0.469 0.000 0.866 25 E CB 0.375 29.728 29.700 -0.579 0.000 0.916 25 E HN 0.442 nan 8.360 nan 0.000 0.500 26 G N 0.987 109.521 108.800 -0.445 0.000 2.157 26 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 26 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 26 G C -0.195 174.570 174.900 -0.224 0.000 0.979 26 G CA 0.005 44.920 45.100 -0.308 0.000 0.650 26 G HN 0.150 nan 8.290 nan 0.000 0.529 27 Y N 1.027 121.310 120.300 -0.027 0.000 2.307 27 Y HA 0.590 5.140 4.550 -0.000 0.000 0.324 27 Y C 0.967 176.860 175.900 -0.011 0.000 1.238 27 Y CA -1.317 56.773 58.100 -0.017 0.000 1.280 27 Y CB 0.611 39.062 38.460 -0.015 0.000 1.248 27 Y HN 0.241 nan 8.280 nan 0.000 0.508 28 E N 1.020 121.322 120.200 0.170 0.000 2.301 28 E HA 0.516 4.865 4.350 -0.000 0.000 0.275 28 E C -1.196 175.459 176.600 0.091 0.000 1.030 28 E CA -0.649 55.802 56.400 0.086 0.000 0.852 28 E CB 1.463 31.184 29.700 0.036 0.000 1.060 28 E HN 0.269 nan 8.360 nan 0.000 0.401 29 V N 3.836 123.790 119.914 0.068 0.000 2.540 29 V HA 0.390 4.510 4.120 -0.000 0.000 0.302 29 V C -0.579 175.545 176.094 0.051 0.000 1.035 29 V CA -0.778 61.567 62.300 0.075 0.000 0.873 29 V CB 1.334 33.209 31.823 0.088 0.000 0.992 29 V HN 0.487 nan 8.190 nan 0.000 0.428 30 I N 3.653 124.267 120.570 0.073 0.000 2.436 30 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 30 I C 0.069 176.232 176.117 0.077 0.000 1.010 30 I CA -0.154 61.191 61.300 0.074 0.000 1.098 30 I CB 1.801 39.887 38.000 0.144 0.000 1.266 30 I HN 0.600 nan 8.210 nan 0.000 0.434 31 E N 4.383 124.615 120.200 0.053 0.000 2.214 31 E HA 0.854 5.204 4.350 -0.000 0.000 0.274 31 E C -0.867 175.751 176.600 0.030 0.000 0.977 31 E CA -1.119 55.304 56.400 0.038 0.000 0.827 31 E CB 2.229 31.948 29.700 0.031 0.000 1.130 31 E HN 0.640 nan 8.360 nan 0.000 0.394 32 A N 1.777 124.604 122.820 0.012 0.000 2.408 32 A HA 0.226 4.546 4.320 -0.000 0.000 0.295 32 A C 0.106 177.683 177.584 -0.011 0.000 1.040 32 A CA -0.579 51.457 52.037 -0.001 0.000 0.707 32 A CB 1.406 20.395 19.000 -0.018 0.000 1.235 32 A HN 0.789 nan 8.150 nan 0.000 0.418 33 E N 0.750 120.944 120.200 -0.009 0.000 2.371 33 E HA -0.039 4.310 4.350 -0.000 0.000 0.194 33 E C 0.261 176.849 176.600 -0.020 0.000 1.012 33 E CA 1.056 57.450 56.400 -0.012 0.000 0.860 33 E CB 0.101 29.798 29.700 -0.006 0.000 0.811 33 E HN 0.815 nan 8.360 nan 0.000 0.502 34 N N -3.749 114.937 118.700 -0.025 0.000 3.020 34 N HA 0.146 4.886 4.740 -0.000 0.000 0.248 34 N C 0.664 176.149 175.510 -0.041 0.000 1.480 34 N CA -0.227 52.805 53.050 -0.031 0.000 0.874 34 N CB 0.352 38.827 38.487 -0.021 0.000 1.433 34 N HN -0.138 nan 8.380 nan 0.000 0.530 35 G N -0.644 108.129 108.800 -0.045 0.000 2.422 35 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 35 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 35 G C 0.946 175.815 174.900 -0.051 0.000 1.146 35 G CA 1.119 46.185 45.100 -0.056 0.000 0.769 35 G HN 0.735 nan 8.290 nan 0.000 0.547 36 Q N -0.062 119.722 119.800 -0.026 0.000 2.030 36 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 36 Q C 2.598 178.588 176.000 -0.017 0.000 0.986 36 Q CA 1.389 57.185 55.803 -0.011 0.000 0.843 36 Q CB -0.237 28.503 28.738 0.003 0.000 0.904 36 Q HN 0.563 nan 8.270 nan 0.000 0.420 37 I N 0.815 121.374 120.570 -0.018 0.000 2.208 37 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 37 I C 2.522 178.618 176.117 -0.034 0.000 1.097 37 I CA 0.979 62.271 61.300 -0.013 0.000 1.363 37 I CB -0.535 37.462 38.000 -0.006 0.000 1.051 37 I HN 0.285 nan 8.210 nan 0.000 0.413 38 A N 1.198 123.977 122.820 -0.068 0.000 1.883 38 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 38 A C 2.310 179.771 177.584 -0.204 0.000 1.186 38 A CA 1.599 53.561 52.037 -0.125 0.000 0.624 38 A CB -0.947 17.964 19.000 -0.148 0.000 0.822 38 A HN 0.405 nan 8.150 nan 0.000 0.444 39 L N -0.857 120.246 121.223 -0.201 0.000 2.141 39 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 39 L C 2.563 179.387 176.870 -0.077 0.000 1.094 39 L CA 1.419 56.100 54.840 -0.265 0.000 0.763 39 L CB -0.681 41.303 42.059 -0.124 0.000 0.908 39 L HN 0.508 nan 8.230 nan 0.000 0.437 40 E N 0.432 120.625 120.200 -0.013 0.000 2.051 40 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 40 E C 2.175 178.809 176.600 0.056 0.000 0.991 40 E CA 1.227 57.655 56.400 0.046 0.000 0.799 40 E CB 0.008 29.731 29.700 0.038 0.000 0.748 40 E HN 0.451 nan 8.360 nan 0.000 0.449 41 K N 0.520 120.932 120.400 0.021 0.000 2.097 41 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 41 K C 2.163 178.758 176.600 -0.007 0.000 1.050 41 K CA 0.707 57.045 56.287 0.085 0.000 0.938 41 K CB -0.086 32.496 32.500 0.136 0.000 0.718 41 K HN 0.107 nan 8.250 nan 0.000 0.442 42 L N 1.450 122.552 121.223 -0.202 0.000 2.353 42 L HA -0.138 4.202 4.340 -0.000 0.000 0.220 42 L C 2.395 179.367 176.870 0.170 0.000 1.133 42 L CA 0.953 55.602 54.840 -0.319 0.000 0.798 42 L CB -0.444 41.077 42.059 -0.897 0.000 0.922 42 L HN 0.244 nan 8.230 nan 0.000 0.445 43 S N -1.482 114.371 115.700 0.255 0.000 2.522 43 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 43 S C 1.532 176.247 174.600 0.192 0.000 0.986 43 S CA 0.360 58.741 58.200 0.302 0.000 0.929 43 S CB 0.051 63.400 63.200 0.248 0.000 0.769 43 S HN 0.389 nan 8.310 nan 0.000 0.529 44 E N 0.283 120.597 120.200 0.189 0.000 2.447 44 E HA 0.336 4.686 4.350 -0.000 0.000 0.204 44 E C -0.049 176.753 176.600 0.336 0.000 0.977 44 E CA 0.109 56.644 56.400 0.226 0.000 0.950 44 E CB 0.660 30.495 29.700 0.227 0.000 0.975 44 E HN 0.758 nan 8.360 nan 0.000 0.496 45 F N -1.916 118.078 119.950 0.073 0.000 2.807 45 F HA 0.472 4.999 4.527 -0.000 0.000 0.316 45 F C -1.404 174.436 175.800 0.066 0.000 1.162 45 F CA -1.090 56.944 58.000 0.058 0.000 0.910 45 F CB 0.994 40.012 39.000 0.030 0.000 1.314 45 F HN -0.383 nan 8.300 nan 0.000 0.454 46 T N 4.076 118.576 114.554 -0.089 0.000 2.821 46 T HA 0.506 4.855 4.350 -0.000 0.000 0.307 46 T C -2.629 171.996 174.700 -0.126 0.000 1.034 46 T CA -1.033 60.952 62.100 -0.192 0.000 0.953 46 T CB 1.030 69.898 68.868 -0.001 0.000 0.968 46 T HN 0.508 nan 8.240 nan 0.000 0.462 47 P HA 0.324 nan 4.420 nan 0.000 0.276 47 P C 0.065 177.346 177.300 -0.032 0.000 1.252 47 P CA -0.409 62.679 63.100 -0.021 0.000 0.802 47 P CB 1.211 32.850 31.700 -0.101 0.000 1.035 48 D N -0.561 119.834 120.400 -0.009 0.000 2.323 48 D HA 0.095 4.735 4.640 -0.000 0.000 0.209 48 D C 0.413 176.652 176.300 -0.102 0.000 0.973 48 D CA 0.989 54.954 54.000 -0.058 0.000 0.874 48 D CB 0.307 41.065 40.800 -0.072 0.000 0.930 48 D HN 0.123 nan 8.370 nan 0.000 0.521 49 L N 0.255 121.415 121.223 -0.105 0.000 2.612 49 L HA 0.373 4.713 4.340 -0.000 0.000 0.256 49 L C -1.948 174.862 176.870 -0.099 0.000 0.949 49 L CA -0.544 54.223 54.840 -0.121 0.000 0.867 49 L CB 2.380 44.335 42.059 -0.172 0.000 1.417 49 L HN -0.268 nan 8.230 nan 0.000 0.414 50 I N 4.142 124.654 120.570 -0.096 0.000 2.433 50 I HA 0.558 4.728 4.170 -0.000 0.000 0.292 50 I C -0.839 175.248 176.117 -0.050 0.000 1.001 50 I CA -1.017 60.232 61.300 -0.085 0.000 1.119 50 I CB 2.016 39.944 38.000 -0.120 0.000 1.289 50 I HN 0.226 nan 8.210 nan 0.000 0.438 51 V N 6.886 126.787 119.914 -0.021 0.000 2.370 51 V HA 0.463 4.583 4.120 -0.000 0.000 0.283 51 V C -0.210 175.866 176.094 -0.030 0.000 1.023 51 V CA -0.423 61.884 62.300 0.012 0.000 0.857 51 V CB 1.649 33.523 31.823 0.086 0.000 0.985 51 V HN 0.449 nan 8.190 nan 0.000 0.443 55 M N 3.850 123.350 119.600 -0.166 0.000 2.266 55 M HA 0.421 4.901 4.480 -0.000 0.000 0.340 55 M C -0.895 175.362 176.300 -0.073 0.000 1.486 55 M CA 1.034 56.276 55.300 -0.097 0.000 1.209 55 M CB 0.220 32.786 32.600 -0.058 0.000 1.714 55 M HN 0.198 nan 8.290 nan 0.000 0.459 56 M N 4.796 124.357 119.600 -0.064 0.000 2.433 56 M HA 0.511 4.990 4.480 -0.000 0.000 0.290 56 M C -2.409 173.874 176.300 -0.027 0.000 1.173 56 M CA -1.777 53.496 55.300 -0.045 0.000 0.905 56 M CB 2.710 35.277 32.600 -0.055 0.000 1.692 56 M HN 0.301 nan 8.290 nan 0.000 0.462 57 P HA 0.275 nan 4.420 nan 0.000 0.272 57 P C 0.477 177.772 177.300 -0.008 0.000 1.240 57 P CA -0.124 62.971 63.100 -0.009 0.000 0.791 57 P CB 1.060 32.756 31.700 -0.007 0.000 0.978 58 V N -2.179 117.734 119.914 -0.001 0.000 0.508 58 V HA -0.289 3.831 4.120 -0.000 0.000 0.092 58 V C 0.575 176.671 176.094 0.004 0.000 2.282 58 V CA 2.314 64.615 62.300 0.002 0.000 3.591 58 V CB -1.739 30.084 31.823 0.000 0.000 0.878 58 V HN 0.787 nan 8.190 nan 0.000 0.919 59 M N 1.258 120.856 119.600 -0.003 0.000 2.255 59 M HA 0.515 4.995 4.480 -0.000 0.000 0.275 59 M C -1.211 175.077 176.300 -0.019 0.000 1.050 59 M CA -0.438 54.861 55.300 -0.002 0.000 0.978 59 M CB 1.787 34.386 32.600 -0.002 0.000 1.761 59 M HN 0.587 nan 8.290 nan 0.000 0.479 60 D N 2.824 123.216 120.400 -0.014 0.000 2.423 60 D HA 0.490 5.130 4.640 -0.000 0.000 0.255 60 D C 1.140 177.386 176.300 -0.090 0.000 1.174 60 D CA -0.173 53.793 54.000 -0.057 0.000 1.008 60 D CB 0.708 41.484 40.800 -0.040 0.000 1.101 60 D HN 0.628 nan 8.370 nan 0.000 0.516 61 G N -0.966 107.709 108.800 -0.209 0.000 2.422 61 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.218 61 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.218 61 G C 1.215 176.029 174.900 -0.143 0.000 1.140 61 G CA 0.089 45.054 45.100 -0.224 0.000 0.775 61 G HN 0.505 nan 8.290 nan 0.000 0.545 62 F N 1.204 121.150 119.950 -0.007 0.000 2.102 62 F HA -0.095 4.431 4.527 -0.000 0.000 0.298 62 F C 3.136 178.936 175.800 0.001 0.000 1.105 62 F CA 1.301 59.300 58.000 -0.002 0.000 1.239 62 F CB -0.537 38.464 39.000 0.002 0.000 0.991 62 F HN 0.024 nan 8.300 nan 0.000 0.474 63 T N -0.079 114.583 114.554 0.181 0.000 2.746 63 T HA -0.158 4.191 4.350 -0.000 0.000 0.267 63 T C 2.131 176.871 174.700 0.066 0.000 1.039 63 T CA 1.308 63.471 62.100 0.105 0.000 1.142 63 T CB -0.594 68.319 68.868 0.076 0.000 0.866 63 T HN 0.014 nan 8.240 nan 0.000 0.444 64 V N 1.590 121.519 119.914 0.024 0.000 2.287 64 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 64 V C 2.509 178.607 176.094 0.006 0.000 1.053 64 V CA 1.592 63.882 62.300 -0.017 0.000 1.027 64 V CB -0.747 31.034 31.823 -0.071 0.000 0.646 64 V HN 0.432 nan 8.190 nan 0.000 0.447 65 L N -0.244 121.000 121.223 0.034 0.000 2.042 65 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 65 L C 2.614 179.528 176.870 0.073 0.000 1.076 65 L CA 2.100 56.971 54.840 0.053 0.000 0.749 65 L CB -0.662 41.451 42.059 0.090 0.000 0.893 65 L HN 0.321 nan 8.230 nan 0.000 0.432 66 K N 0.619 121.071 120.400 0.087 0.000 2.063 66 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 66 K C 2.115 178.772 176.600 0.094 0.000 1.048 66 K CA 1.584 57.919 56.287 0.081 0.000 0.928 66 K CB 0.052 32.598 32.500 0.077 0.000 0.713 66 K HN 0.231 nan 8.250 nan 0.000 0.442 67 K N 0.440 120.907 120.400 0.111 0.000 2.155 67 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 67 K C 2.135 178.907 176.600 0.287 0.000 1.052 67 K CA 0.984 57.378 56.287 0.178 0.000 0.948 67 K CB -0.035 32.575 32.500 0.183 0.000 0.728 67 K HN 0.148 nan 8.250 nan 0.000 0.448 68 L N 1.075 122.423 121.223 0.208 0.000 2.046 68 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 68 L C 2.484 179.484 176.870 0.217 0.000 1.077 68 L CA 1.350 56.342 54.840 0.253 0.000 0.747 68 L CB -0.443 41.658 42.059 0.071 0.000 0.896 68 L HN 0.244 nan 8.230 nan 0.000 0.432 69 Q N -0.113 119.764 119.800 0.129 0.000 2.234 69 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 69 Q C 1.954 177.997 176.000 0.072 0.000 0.980 69 Q CA 1.409 57.263 55.803 0.086 0.000 0.869 69 Q CB -0.030 28.745 28.738 0.062 0.000 0.912 69 Q HN 0.576 nan 8.270 nan 0.000 0.436 70 E N 0.197 120.447 120.200 0.084 0.000 2.285 70 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 70 E C -0.072 176.520 176.600 -0.014 0.000 0.997 70 E CA 0.473 56.896 56.400 0.038 0.000 0.845 70 E CB 0.339 30.067 29.700 0.047 0.000 0.782 70 E HN 0.118 nan 8.360 nan 0.000 0.491 71 K N 0.838 121.229 120.400 -0.016 0.000 2.274 71 K HA 0.087 4.406 4.320 -0.000 0.000 0.262 71 K C 0.300 176.826 176.600 -0.124 0.000 0.961 71 K CA -0.237 55.940 56.287 -0.184 0.000 0.833 71 K CB 1.896 34.058 32.500 -0.563 0.000 1.102 71 K HN -0.156 nan 8.250 nan 0.000 0.436 72 E N 3.099 123.216 120.200 -0.138 0.000 2.097 72 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 72 E C 1.447 178.004 176.600 -0.073 0.000 1.000 72 E CA 1.969 58.318 56.400 -0.085 0.000 0.804 72 E CB 0.223 29.871 29.700 -0.087 0.000 0.740 72 E HN 0.636 nan 8.360 nan 0.000 0.454 73 E N -1.036 119.068 120.200 -0.160 0.000 2.358 73 E HA -0.158 4.191 4.350 -0.000 0.000 0.195 73 E C 1.171 177.837 176.600 0.111 0.000 1.010 73 E CA 0.714 57.057 56.400 -0.095 0.000 0.856 73 E CB -0.359 29.222 29.700 -0.199 0.000 0.795 73 E HN 0.427 nan 8.360 nan 0.000 0.504 74 W N 2.291 123.562 121.300 -0.048 0.000 2.842 74 W HA 0.201 4.861 4.660 -0.000 0.000 0.267 74 W C 2.141 178.631 176.519 -0.048 0.000 1.219 74 W CA 0.224 57.534 57.345 -0.058 0.000 1.458 74 W CB -0.072 29.354 29.460 -0.056 0.000 1.006 74 W HN 0.158 nan 8.180 nan 0.000 0.603 75 K N 0.540 121.048 120.400 0.179 0.000 2.280 75 K HA -0.105 4.215 4.320 -0.000 0.000 0.202 75 K C 1.520 178.154 176.600 0.057 0.000 1.047 75 K CA 1.157 57.504 56.287 0.101 0.000 0.942 75 K CB -0.227 32.312 32.500 0.064 0.000 0.739 75 K HN -0.096 nan 8.250 nan 0.000 0.457 76 R N 0.849 121.378 120.500 0.048 0.000 2.300 76 R HA 0.314 4.654 4.340 -0.000 0.000 0.199 76 R C 0.114 176.415 176.300 0.002 0.000 0.920 76 R CA -0.037 56.074 56.100 0.018 0.000 1.046 76 R CB 0.089 30.395 30.300 0.010 0.000 0.984 76 R HN 0.194 nan 8.270 nan 0.000 0.493 77 I N 3.743 124.317 120.570 0.007 0.000 2.587 77 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 77 I C -1.845 174.245 176.117 -0.045 0.000 1.134 77 I CA -1.765 59.516 61.300 -0.032 0.000 1.410 77 I CB 0.435 38.399 38.000 -0.059 0.000 1.392 77 I HN -0.137 nan 8.210 nan 0.000 0.545 78 P HA 0.119 nan 4.420 nan 0.000 0.271 78 P C -0.704 176.557 177.300 -0.065 0.000 1.216 78 P CA -0.049 63.014 63.100 -0.062 0.000 0.771 78 P CB 1.115 32.762 31.700 -0.089 0.000 0.864 79 V N 5.114 125.001 119.914 -0.044 0.000 2.487 79 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 79 V C 0.464 176.546 176.094 -0.020 0.000 1.028 79 V CA -0.628 61.648 62.300 -0.041 0.000 0.860 79 V CB 1.658 33.460 31.823 -0.035 0.000 0.991 79 V HN 0.397 nan 8.190 nan 0.000 0.427 80 I N 4.806 125.368 120.570 -0.014 0.000 2.315 80 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 80 I C -0.142 175.984 176.117 0.015 0.000 1.006 80 I CA -0.611 60.700 61.300 0.019 0.000 1.265 80 I CB 1.734 39.768 38.000 0.056 0.000 1.387 80 I HN 0.283 nan 8.210 nan 0.000 0.475 81 V N 7.599 127.521 119.914 0.012 0.000 2.488 81 V HA 0.195 4.314 4.120 -0.000 0.000 0.277 81 V C -0.172 175.918 176.094 -0.008 0.000 1.046 81 V CA -0.340 61.954 62.300 -0.011 0.000 0.986 81 V CB 1.415 33.231 31.823 -0.011 0.000 0.989 81 V HN 0.387 nan 8.190 nan 0.000 0.475 82 L N 5.852 127.050 121.223 -0.041 0.000 2.372 82 L HA 0.780 5.120 4.340 -0.000 0.000 0.273 82 L C -0.409 176.426 176.870 -0.058 0.000 0.989 82 L CA 0.509 55.311 54.840 -0.063 0.000 0.841 82 L CB 1.832 43.791 42.059 -0.165 0.000 1.225 82 L HN 0.753 nan 8.230 nan 0.000 0.414 83 T N 2.571 117.108 114.554 -0.028 0.000 2.923 83 T HA 0.611 4.960 4.350 -0.000 0.000 0.311 83 T C 0.853 175.551 174.700 -0.003 0.000 1.183 83 T CA 0.144 62.225 62.100 -0.032 0.000 1.020 83 T CB 1.632 70.466 68.868 -0.058 0.000 1.165 83 T HN 0.694 nan 8.240 nan 0.000 0.482 84 A N 3.085 125.900 122.820 -0.008 0.000 2.070 84 A HA 0.132 4.452 4.320 -0.000 0.000 0.220 84 A C 0.993 178.584 177.584 0.010 0.000 1.159 84 A CA 0.935 52.974 52.037 0.004 0.000 0.656 84 A CB -0.294 18.704 19.000 -0.003 0.000 0.800 84 A HN 0.604 nan 8.150 nan 0.000 0.453 85 K N 0.620 121.025 120.400 0.008 0.000 2.382 85 K HA 0.199 4.519 4.320 -0.000 0.000 0.286 85 K C 0.834 177.457 176.600 0.039 0.000 1.062 85 K CA 0.566 56.871 56.287 0.029 0.000 1.000 85 K CB 0.493 33.020 32.500 0.044 0.000 0.954 85 K HN 0.221 nan 8.250 nan 0.000 0.470 86 G N 2.082 110.905 108.800 0.038 0.000 3.159 86 G HA2 0.093 4.053 3.960 -0.000 0.000 0.232 86 G HA3 0.093 4.053 3.960 -0.000 0.000 0.232 86 G C 0.628 175.552 174.900 0.040 0.000 1.116 86 G CA -0.156 44.967 45.100 0.038 0.000 0.767 86 G HN 0.574 nan 8.290 nan 0.000 0.547 87 G N -0.232 108.596 108.800 0.046 0.000 2.507 87 G HA2 0.366 4.326 3.960 -0.000 0.000 0.271 87 G HA3 0.366 4.326 3.960 -0.000 0.000 0.271 87 G C 0.637 175.564 174.900 0.045 0.000 1.189 87 G CA -0.318 44.807 45.100 0.042 0.000 0.859 87 G HN 0.245 nan 8.290 nan 0.000 0.542 88 E N -0.071 120.149 120.200 0.033 0.000 2.118 88 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 88 E C 1.964 178.582 176.600 0.030 0.000 0.992 88 E CA 1.249 57.666 56.400 0.029 0.000 0.804 88 E CB 0.168 29.880 29.700 0.020 0.000 0.741 88 E HN 0.780 nan 8.360 nan 0.000 0.458 89 E N 0.841 121.057 120.200 0.027 0.000 2.072 89 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 89 E C 1.269 177.885 176.600 0.027 0.000 0.985 89 E CA 1.387 57.794 56.400 0.012 0.000 0.801 89 E CB 0.118 29.819 29.700 0.001 0.000 0.750 89 E HN 0.216 nan 8.360 nan 0.000 0.452 90 D N 0.294 120.748 120.400 0.089 0.000 2.117 90 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 90 D C 1.833 178.240 176.300 0.178 0.000 0.987 90 D CA 1.189 55.311 54.000 0.204 0.000 0.829 90 D CB -0.058 40.885 40.800 0.238 0.000 0.961 90 D HN 0.246 nan 8.370 nan 0.000 0.460 91 E N 0.388 120.652 120.200 0.106 0.000 2.031 91 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 91 E C 1.969 178.611 176.600 0.069 0.000 0.994 91 E CA 1.216 57.667 56.400 0.085 0.000 0.800 91 E CB -0.066 29.669 29.700 0.058 0.000 0.752 91 E HN 0.133 nan 8.360 nan 0.000 0.447 92 S N 0.039 115.764 115.700 0.042 0.000 2.356 92 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 92 S C 2.041 176.647 174.600 0.010 0.000 1.032 92 S CA 1.210 59.422 58.200 0.019 0.000 1.005 92 S CB -0.403 62.798 63.200 0.001 0.000 0.867 92 S HN 0.340 nan 8.310 nan 0.000 0.449 93 L N 1.978 123.190 121.223 -0.017 0.000 1.989 93 L HA 0.046 4.386 4.340 -0.000 0.000 0.211 93 L C 2.569 179.459 176.870 0.034 0.000 1.071 93 L CA 2.344 57.133 54.840 -0.084 0.000 0.749 93 L CB -1.449 40.410 42.059 -0.334 0.000 0.890 93 L HN 0.350 nan 8.230 nan 0.000 0.431 94 A N -0.674 122.256 122.820 0.183 0.000 1.902 94 A HA -0.174 4.145 4.320 -0.000 0.000 0.217 94 A C 2.280 179.932 177.584 0.115 0.000 1.181 94 A CA 1.991 54.165 52.037 0.228 0.000 0.623 94 A CB -0.937 18.204 19.000 0.236 0.000 0.818 94 A HN 0.516 nan 8.150 nan 0.000 0.443 95 L N -0.442 120.829 121.223 0.080 0.000 2.083 95 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 95 L C 2.735 179.629 176.870 0.041 0.000 1.083 95 L CA 1.483 56.354 54.840 0.053 0.000 0.752 95 L CB -0.412 41.672 42.059 0.042 0.000 0.899 95 L HN 0.307 nan 8.230 nan 0.000 0.433 96 S N -0.322 115.397 115.700 0.032 0.000 2.447 96 S HA -0.043 4.427 4.470 -0.000 0.000 0.233 96 S C 1.567 176.182 174.600 0.024 0.000 1.006 96 S CA 0.694 58.904 58.200 0.018 0.000 0.957 96 S CB -0.044 63.155 63.200 -0.002 0.000 0.773 96 S HN 0.162 nan 8.310 nan 0.000 0.507 97 L N 0.458 121.707 121.223 0.043 0.000 2.591 97 L HA 0.302 4.642 4.340 -0.000 0.000 0.228 97 L C 1.704 178.606 176.870 0.054 0.000 1.133 97 L CA 0.785 55.658 54.840 0.056 0.000 0.880 97 L CB -0.826 41.289 42.059 0.094 0.000 1.033 97 L HN 0.438 nan 8.230 nan 0.000 0.450 98 G N -1.655 107.173 108.800 0.046 0.000 2.192 98 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.193 98 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.193 98 G C 0.625 175.545 174.900 0.033 0.000 0.999 98 G CA -0.070 45.052 45.100 0.036 0.000 0.659 98 G HN 0.598 nan 8.290 nan 0.000 0.503 99 A N 0.620 123.465 122.820 0.041 0.000 2.540 99 A HA 0.536 4.856 4.320 -0.000 0.000 0.239 99 A C 1.636 179.238 177.584 0.031 0.000 1.061 99 A CA 0.914 52.971 52.037 0.034 0.000 0.758 99 A CB 0.281 19.309 19.000 0.047 0.000 0.991 99 A HN 0.312 nan 8.150 nan 0.000 0.502 100 R N 0.766 121.280 120.500 0.023 0.000 2.119 100 R HA 0.073 4.413 4.340 -0.000 0.000 0.222 100 R C 0.510 176.836 176.300 0.044 0.000 1.088 100 R CA 1.292 57.411 56.100 0.031 0.000 0.984 100 R CB -0.472 29.841 30.300 0.021 0.000 0.884 100 R HN 0.759 nan 8.270 nan 0.000 0.447 101 K N -0.366 120.059 120.400 0.041 0.000 2.546 101 K HA 0.321 4.640 4.320 -0.000 0.000 0.264 101 K C -1.707 174.922 176.600 0.048 0.000 0.937 101 K CA -0.434 55.881 56.287 0.047 0.000 0.833 101 K CB 2.403 34.935 32.500 0.054 0.000 1.378 101 K HN -0.236 nan 8.250 nan 0.000 0.432 102 V N 4.717 124.661 119.914 0.051 0.000 2.378 102 V HA 0.493 4.613 4.120 -0.000 0.000 0.288 102 V C -0.526 175.602 176.094 0.057 0.000 1.016 102 V CA -0.539 61.791 62.300 0.051 0.000 0.840 102 V CB 1.339 33.197 31.823 0.057 0.000 0.994 102 V HN 0.744 nan 8.190 nan 0.000 0.431 103 M N 4.783 124.417 119.600 0.057 0.000 2.311 103 M HA 0.566 5.046 4.480 -0.000 0.000 0.325 103 M C -0.244 176.094 176.300 0.063 0.000 1.061 103 M CA -0.496 54.849 55.300 0.074 0.000 0.957 103 M CB 2.398 35.060 32.600 0.103 0.000 1.646 103 M HN 0.481 nan 8.290 nan 0.000 0.434 104 R N 2.126 122.672 120.500 0.076 0.000 2.357 104 R HA 0.342 4.682 4.340 -0.000 0.000 0.296 104 R C -0.710 175.646 176.300 0.093 0.000 1.052 104 R CA -0.366 55.774 56.100 0.066 0.000 0.988 104 R CB 1.067 31.399 30.300 0.053 0.000 1.025 104 R HN 0.604 nan 8.270 nan 0.000 0.469 105 K N 4.571 125.016 120.400 0.075 0.000 2.249 105 K HA 0.240 4.560 4.320 -0.000 0.000 0.280 105 K C -2.086 174.531 176.600 0.029 0.000 1.033 105 K CA -1.516 54.819 56.287 0.081 0.000 0.946 105 K CB 0.750 33.286 32.500 0.061 0.000 1.005 105 K HN 0.438 nan 8.250 nan 0.000 0.469 106 P HA 0.033 nan 4.420 nan 0.000 0.276 106 P C -0.868 176.414 177.300 -0.030 0.000 1.230 106 P CA -0.317 62.743 63.100 -0.066 0.000 0.776 106 P CB 0.276 31.904 31.700 -0.120 0.000 0.888 107 F N 0.118 120.038 119.950 -0.051 0.000 2.377 107 F HA 0.525 5.052 4.527 -0.000 0.000 0.328 107 F C 0.582 176.385 175.800 0.004 0.000 1.094 107 F CA -1.305 56.676 58.000 -0.031 0.000 1.093 107 F CB 0.527 39.472 39.000 -0.092 0.000 1.214 107 F HN 0.236 nan 8.300 nan 0.000 0.518 108 S N 3.346 119.185 115.700 0.231 0.000 2.448 108 S HA 0.317 4.786 4.470 -0.000 0.000 0.279 108 S C -1.663 173.178 174.600 0.402 0.000 1.195 108 S CA -1.250 57.057 58.200 0.178 0.000 1.051 108 S CB 0.612 63.901 63.200 0.149 0.000 0.948 108 S HN 0.559 nan 8.310 nan 0.000 0.493 109 P HA -0.171 nan 4.420 nan 0.000 0.216 109 P C 1.791 179.308 177.300 0.362 0.000 1.153 109 P CA 1.654 65.037 63.100 0.473 0.000 0.858 109 P CB -0.095 31.771 31.700 0.276 0.000 0.789 110 S N -0.693 115.142 115.700 0.225 0.000 2.356 110 S HA -0.265 4.205 4.470 -0.000 0.000 0.223 110 S C 2.075 176.768 174.600 0.156 0.000 1.032 110 S CA 1.255 59.549 58.200 0.157 0.000 1.005 110 S CB -1.434 61.829 63.200 0.104 0.000 0.867 110 S HN 0.197 nan 8.310 nan 0.000 0.449 111 Q N -0.256 119.653 119.800 0.182 0.000 2.084 111 Q HA -0.006 4.334 4.340 -0.000 0.000 0.202 111 Q C 1.966 178.077 176.000 0.184 0.000 0.978 111 Q CA 1.562 57.460 55.803 0.159 0.000 0.844 111 Q CB -0.344 28.491 28.738 0.162 0.000 0.898 111 Q HN 0.664 nan 8.270 nan 0.000 0.426 112 F N 1.212 121.230 119.950 0.114 0.000 2.075 112 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 112 F C 1.836 177.655 175.800 0.030 0.000 1.113 112 F CA 1.076 59.090 58.000 0.024 0.000 1.218 112 F CB -0.166 38.785 39.000 -0.081 0.000 0.984 112 F HN -0.014 nan 8.300 nan 0.000 0.472 113 I N 0.830 121.378 120.570 -0.037 0.000 2.286 113 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 113 I C 2.419 178.486 176.117 -0.083 0.000 1.115 113 I CA 1.542 62.774 61.300 -0.113 0.000 1.392 113 I CB -1.544 36.496 38.000 0.067 0.000 1.065 113 I HN 0.372 nan 8.210 nan 0.000 0.418 114 E N 0.855 121.046 120.200 -0.015 0.000 2.058 114 E HA -0.304 4.046 4.350 -0.000 0.000 0.194 114 E C 2.084 178.680 176.600 -0.007 0.000 0.997 114 E CA 1.767 58.169 56.400 0.004 0.000 0.801 114 E CB 0.074 29.789 29.700 0.024 0.000 0.746 114 E HN 0.372 nan 8.360 nan 0.000 0.450 115 E N 0.036 120.210 120.200 -0.043 0.000 2.047 115 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 115 E C 2.012 178.560 176.600 -0.087 0.000 0.987 115 E CA 1.380 57.770 56.400 -0.018 0.000 0.799 115 E CB -0.281 29.405 29.700 -0.022 0.000 0.752 115 E HN 0.169 nan 8.360 nan 0.000 0.449 116 V N 1.224 120.971 119.914 -0.277 0.000 2.250 116 V HA -0.355 3.765 4.120 -0.000 0.000 0.250 116 V C 2.333 178.309 176.094 -0.196 0.000 1.060 116 V CA 2.522 64.623 62.300 -0.333 0.000 1.030 116 V CB -0.530 30.994 31.823 -0.499 0.000 0.643 116 V HN 0.303 nan 8.190 nan 0.000 0.445 117 K N -0.913 119.438 120.400 -0.083 0.000 2.057 117 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 117 K C 2.188 178.786 176.600 -0.003 0.000 1.049 117 K CA 1.782 58.066 56.287 -0.005 0.000 0.931 117 K CB -0.424 32.110 32.500 0.056 0.000 0.714 117 K HN 0.651 nan 8.250 nan 0.000 0.440 118 H N 1.395 120.429 119.070 -0.061 0.000 2.319 118 H HA -0.100 4.456 4.556 -0.000 0.000 0.297 118 H C 1.768 177.062 175.328 -0.057 0.000 1.097 118 H CA 1.739 57.759 56.048 -0.048 0.000 1.285 118 H CB -0.305 29.431 29.762 -0.043 0.000 1.368 118 H HN 0.055 nan 8.280 nan 0.000 0.495 119 L N -0.415 120.602 121.223 -0.344 0.000 2.109 119 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 119 L C 2.538 179.254 176.870 -0.257 0.000 1.086 119 L CA 0.815 55.431 54.840 -0.374 0.000 0.760 119 L CB -0.282 41.644 42.059 -0.222 0.000 0.910 119 L HN 0.298 nan 8.230 nan 0.000 0.437 120 L N -0.210 120.887 121.223 -0.210 0.000 2.291 120 L HA -0.108 4.232 4.340 -0.000 0.000 0.214 120 L C 1.447 178.247 176.870 -0.117 0.000 1.120 120 L CA 0.619 55.354 54.840 -0.175 0.000 0.799 120 L CB -0.306 41.618 42.059 -0.225 0.000 0.925 120 L HN 0.349 nan 8.230 nan 0.000 0.446 121 N N -0.565 118.070 118.700 -0.109 0.000 2.270 121 N HA 0.069 4.809 4.740 -0.000 0.000 0.198 121 N C 0.333 175.797 175.510 -0.076 0.000 1.117 121 N CA 0.118 53.130 53.050 -0.063 0.000 0.845 121 N CB 0.330 38.805 38.487 -0.020 0.000 0.980 121 N HN 0.405 nan 8.380 nan 0.000 0.486 122 E N 0.000 120.121 120.200 -0.132 0.000 2.725 122 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 122 E CA 0.000 56.329 56.400 -0.118 0.000 0.976 122 E CB 0.000 29.593 29.700 -0.179 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440