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_A DATA FIRST_RESID 2 DATA SEQUENCE SKKVLLVDDS AVLRKIVSFN LKKEGYEVIE AENGQIALEK LSEFTPDLIV DATA SEQUENCE LXIMMPVMDG FTVLKKLQEK EEWKRIPVIV LTAKGGEEDE SLALSLGARK DATA SEQUENCE VMRKPFSPSQ FIEEVKHLLN 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 0.000 174.672 174.600 0.119 0.000 1.055 2 S CA 0.000 58.256 58.200 0.093 0.000 1.107 2 S CB 0.000 63.245 63.200 0.076 0.000 0.593 3 K N 1.252 121.765 120.400 0.188 0.000 2.237 3 K HA 0.511 4.830 4.320 -0.001 0.000 0.270 3 K C -0.669 175.992 176.600 0.100 0.000 1.015 3 K CA -0.452 55.903 56.287 0.114 0.000 0.949 3 K CB 0.706 33.224 32.500 0.031 0.000 0.976 3 K HN 0.557 nan 8.250 nan 0.000 0.472 4 K N 0.968 121.409 120.400 0.068 0.000 2.274 4 K HA 0.359 4.678 4.320 -0.001 0.000 0.262 4 K C -0.874 175.770 176.600 0.073 0.000 0.961 4 K CA -0.532 55.825 56.287 0.116 0.000 0.833 4 K CB 1.623 34.258 32.500 0.225 0.000 1.102 4 K HN 0.184 nan 8.250 nan 0.000 0.436 5 V N 4.020 123.975 119.914 0.068 0.000 2.495 5 V HA 0.395 4.515 4.120 -0.001 0.000 0.298 5 V C -0.896 175.251 176.094 0.090 0.000 1.031 5 V CA -1.080 61.234 62.300 0.024 0.000 0.871 5 V CB 1.569 33.377 31.823 -0.026 0.000 0.988 5 V HN 0.546 nan 8.190 nan 0.000 0.432 6 L N 5.955 127.216 121.223 0.063 0.000 2.257 6 L HA 0.513 4.853 4.340 -0.001 0.000 0.290 6 L C -0.590 176.292 176.870 0.019 0.000 1.044 6 L CA 0.202 55.088 54.840 0.078 0.000 0.810 6 L CB 0.847 42.927 42.059 0.034 0.000 1.193 6 L HN 0.633 nan 8.230 nan 0.000 0.425 7 L N 6.609 127.846 121.223 0.023 0.000 2.262 7 L HA 0.498 4.838 4.340 -0.001 0.000 0.288 7 L C -1.124 175.728 176.870 -0.031 0.000 1.035 7 L CA -0.623 54.214 54.840 -0.006 0.000 0.820 7 L CB 1.356 43.413 42.059 -0.003 0.000 1.204 7 L HN 0.417 nan 8.230 nan 0.000 0.424 8 V N 4.408 124.291 119.914 -0.053 0.000 2.313 8 V HA 0.509 4.628 4.120 -0.001 0.000 0.278 8 V C -0.460 175.585 176.094 -0.082 0.000 1.017 8 V CA -0.508 61.752 62.300 -0.066 0.000 0.823 8 V CB 1.319 33.093 31.823 -0.080 0.000 1.010 8 V HN 0.665 nan 8.190 nan 0.000 0.443 9 D N 2.972 123.325 120.400 -0.078 0.000 2.769 9 D HA 0.121 4.760 4.640 -0.001 0.000 0.219 9 D C -0.108 176.149 176.300 -0.071 0.000 1.245 9 D CA -0.281 53.666 54.000 -0.088 0.000 0.801 9 D CB 2.771 43.503 40.800 -0.112 0.000 1.598 9 D HN 0.589 nan 8.370 nan 0.000 0.485 10 D N 0.722 121.082 120.400 -0.066 0.000 2.363 10 D HA -0.077 4.563 4.640 -0.001 0.000 0.220 10 D C 0.487 176.758 176.300 -0.049 0.000 0.994 10 D CA 0.038 54.007 54.000 -0.052 0.000 0.890 10 D CB 0.225 40.997 40.800 -0.046 0.000 0.906 10 D HN 0.065 nan 8.370 nan 0.000 0.530 11 S N -0.271 115.394 115.700 -0.060 0.000 2.411 11 S HA 0.507 4.976 4.470 -0.001 0.000 0.294 11 S C 1.152 175.718 174.600 -0.057 0.000 1.115 11 S CA -0.160 58.006 58.200 -0.056 0.000 1.071 11 S CB 1.075 64.237 63.200 -0.063 0.000 0.967 11 S HN 0.248 nan 8.310 nan 0.000 0.488 12 A N 5.288 128.082 122.820 -0.043 0.000 1.933 12 A HA -0.013 4.306 4.320 -0.001 0.000 0.218 12 A C 2.038 179.598 177.584 -0.041 0.000 1.175 12 A CA 1.735 53.749 52.037 -0.038 0.000 0.628 12 A CB -0.837 18.147 19.000 -0.027 0.000 0.814 12 A HN 0.761 nan 8.150 nan 0.000 0.444 13 V N 0.310 120.199 119.914 -0.042 0.000 2.295 13 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 13 V C 2.491 178.551 176.094 -0.058 0.000 1.049 13 V CA 1.786 64.061 62.300 -0.042 0.000 1.024 13 V CB -0.769 31.033 31.823 -0.035 0.000 0.648 13 V HN 0.648 nan 8.190 nan 0.000 0.447 14 L N 0.555 121.730 121.223 -0.080 0.000 2.012 14 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 14 L C 2.705 179.475 176.870 -0.166 0.000 1.073 14 L CA 2.089 56.846 54.840 -0.138 0.000 0.748 14 L CB -0.963 41.001 42.059 -0.157 0.000 0.891 14 L HN 0.315 nan 8.230 nan 0.000 0.431 15 R N -0.114 120.315 120.500 -0.118 0.000 2.105 15 R HA -0.220 4.120 4.340 -0.001 0.000 0.239 15 R C 2.293 178.563 176.300 -0.050 0.000 1.135 15 R CA 1.623 57.666 56.100 -0.094 0.000 0.967 15 R CB -0.277 29.987 30.300 -0.060 0.000 0.861 15 R HN 0.431 nan 8.270 nan 0.000 0.442 16 K N 1.214 121.596 120.400 -0.031 0.000 2.002 16 K HA -0.149 4.171 4.320 -0.001 0.000 0.209 16 K C 2.066 178.694 176.600 0.047 0.000 1.048 16 K CA 1.427 57.720 56.287 0.010 0.000 0.930 16 K CB -0.093 32.403 32.500 -0.008 0.000 0.714 16 K HN 0.072 nan 8.250 nan 0.000 0.438 17 I N 0.722 121.296 120.570 0.008 0.000 2.142 17 I HA -0.283 3.886 4.170 -0.001 0.000 0.240 17 I C 2.290 178.483 176.117 0.126 0.000 1.078 17 I CA 1.070 62.414 61.300 0.075 0.000 1.343 17 I CB -0.240 37.812 38.000 0.087 0.000 1.046 17 I HN 0.013 nan 8.210 nan 0.000 0.405 18 V N 0.952 120.787 119.914 -0.131 0.000 2.343 18 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 18 V C 2.662 178.797 176.094 0.068 0.000 1.051 18 V CA 2.208 64.375 62.300 -0.222 0.000 1.036 18 V CB -0.881 30.607 31.823 -0.558 0.000 0.654 18 V HN 0.603 nan 8.190 nan 0.000 0.451 19 S N 0.326 116.068 115.700 0.070 0.000 2.368 19 S HA -0.261 4.208 4.470 -0.001 0.000 0.225 19 S C 1.976 176.675 174.600 0.165 0.000 1.030 19 S CA 1.655 59.923 58.200 0.114 0.000 0.999 19 S CB -0.939 62.308 63.200 0.079 0.000 0.844 19 S HN 0.530 nan 8.310 nan 0.000 0.459 20 F N 3.514 123.499 119.950 0.059 0.000 2.120 20 F HA -0.139 4.387 4.527 -0.001 0.000 0.300 20 F C 2.223 178.082 175.800 0.098 0.000 1.095 20 F CA 1.909 59.949 58.000 0.067 0.000 1.249 20 F CB -0.512 38.523 39.000 0.058 0.000 0.995 20 F HN 0.184 nan 8.300 nan 0.000 0.480 21 N N 0.577 119.453 118.700 0.294 0.000 2.216 21 N HA -0.114 4.625 4.740 -0.001 0.000 0.183 21 N C 2.021 177.627 175.510 0.159 0.000 1.017 21 N CA 1.466 54.657 53.050 0.236 0.000 0.861 21 N CB -0.317 38.443 38.487 0.455 0.000 0.986 21 N HN 0.361 nan 8.380 nan 0.000 0.428 22 L N 1.461 122.825 121.223 0.235 0.000 2.046 22 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 22 L C 2.251 179.191 176.870 0.116 0.000 1.077 22 L CA 1.209 56.223 54.840 0.290 0.000 0.747 22 L CB -0.231 42.027 42.059 0.332 0.000 0.896 22 L HN 0.062 nan 8.230 nan 0.000 0.432 23 K N 0.012 120.419 120.400 0.013 0.000 2.148 23 K HA -0.142 4.177 4.320 -0.001 0.000 0.204 23 K C 2.042 178.530 176.600 -0.187 0.000 1.050 23 K CA 0.931 57.174 56.287 -0.074 0.000 0.942 23 K CB -0.036 32.415 32.500 -0.081 0.000 0.724 23 K HN 0.259 nan 8.250 nan 0.000 0.446 24 K N 0.839 121.084 120.400 -0.258 0.000 2.209 24 K HA -0.123 4.196 4.320 -0.001 0.000 0.204 24 K C 1.363 177.820 176.600 -0.238 0.000 1.048 24 K CA 0.924 57.047 56.287 -0.273 0.000 0.940 24 K CB 0.107 32.428 32.500 -0.299 0.000 0.729 24 K HN 0.148 nan 8.250 nan 0.000 0.451 25 E N -0.480 119.537 120.200 -0.305 0.000 2.489 25 E HA 0.011 4.361 4.350 -0.001 0.000 0.193 25 E C 0.980 177.196 176.600 -0.641 0.000 1.057 25 E CA 0.456 56.556 56.400 -0.499 0.000 0.866 25 E CB 0.636 29.915 29.700 -0.702 0.000 0.916 25 E HN 0.492 nan 8.360 nan 0.000 0.500 26 G N 1.098 109.651 108.800 -0.413 0.000 2.141 26 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.242 26 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.242 26 G C -0.196 174.605 174.900 -0.165 0.000 0.982 26 G CA -0.045 44.899 45.100 -0.260 0.000 0.662 26 G HN 0.140 nan 8.290 nan 0.000 0.527 27 Y N 0.905 121.195 120.300 -0.015 0.000 2.301 27 Y HA 0.604 5.154 4.550 -0.001 0.000 0.328 27 Y C 0.812 176.713 175.900 0.003 0.000 1.242 27 Y CA -1.394 56.705 58.100 -0.001 0.000 1.323 27 Y CB 0.664 39.129 38.460 0.007 0.000 1.266 27 Y HN 0.078 nan 8.280 nan 0.000 0.527 28 E N 1.505 121.821 120.200 0.193 0.000 2.166 28 E HA 0.468 4.817 4.350 -0.001 0.000 0.275 28 E C -1.123 175.537 176.600 0.101 0.000 0.941 28 E CA -0.655 55.808 56.400 0.105 0.000 0.784 28 E CB 2.308 32.047 29.700 0.065 0.000 1.115 28 E HN 0.301 nan 8.360 nan 0.000 0.399 29 V N 3.872 123.830 119.914 0.074 0.000 2.459 29 V HA 0.436 4.556 4.120 -0.001 0.000 0.295 29 V C -0.047 176.070 176.094 0.039 0.000 1.029 29 V CA -0.788 61.554 62.300 0.070 0.000 0.874 29 V CB 1.253 33.120 31.823 0.074 0.000 0.985 29 V HN 0.479 nan 8.190 nan 0.000 0.438 30 I N 3.662 124.266 120.570 0.056 0.000 2.474 30 I HA 0.484 4.653 4.170 -0.001 0.000 0.294 30 I C 0.108 176.254 176.117 0.048 0.000 1.005 30 I CA -0.154 61.164 61.300 0.031 0.000 1.113 30 I CB 1.804 39.823 38.000 0.032 0.000 1.289 30 I HN 0.609 nan 8.210 nan 0.000 0.436 31 E N 3.897 124.109 120.200 0.020 0.000 2.221 31 E HA 0.865 5.215 4.350 -0.001 0.000 0.268 31 E C -1.025 175.579 176.600 0.006 0.000 0.933 31 E CA -1.178 55.227 56.400 0.010 0.000 0.809 31 E CB 2.320 32.018 29.700 -0.003 0.000 1.190 31 E HN 0.650 nan 8.360 nan 0.000 0.406 32 A N 1.472 124.287 122.820 -0.008 0.000 2.427 32 A HA 0.228 4.548 4.320 -0.001 0.000 0.298 32 A C 0.085 177.651 177.584 -0.030 0.000 1.036 32 A CA -0.685 51.343 52.037 -0.016 0.000 0.701 32 A CB 0.916 19.905 19.000 -0.019 0.000 1.250 32 A HN 0.839 nan 8.150 nan 0.000 0.412 33 E N 1.271 121.455 120.200 -0.027 0.000 2.479 33 E HA 0.087 4.436 4.350 -0.001 0.000 0.193 33 E C 0.223 176.801 176.600 -0.037 0.000 1.049 33 E CA 0.696 57.076 56.400 -0.033 0.000 0.870 33 E CB -0.173 29.511 29.700 -0.027 0.000 0.944 33 E HN 0.683 nan 8.360 nan 0.000 0.492 34 N N -1.853 116.824 118.700 -0.038 0.000 3.020 34 N HA 0.197 4.936 4.740 -0.001 0.000 0.248 34 N C 0.666 176.146 175.510 -0.049 0.000 1.480 34 N CA -0.387 52.637 53.050 -0.042 0.000 0.874 34 N CB 0.533 39.002 38.487 -0.030 0.000 1.433 34 N HN -0.117 nan 8.380 nan 0.000 0.530 35 G N -0.699 108.069 108.800 -0.052 0.000 2.422 35 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.218 35 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.218 35 G C 0.981 175.847 174.900 -0.056 0.000 1.146 35 G CA 1.136 46.198 45.100 -0.063 0.000 0.769 35 G HN 0.738 nan 8.290 nan 0.000 0.547 36 Q N -0.055 119.727 119.800 -0.029 0.000 2.030 36 Q HA -0.100 4.240 4.340 -0.001 0.000 0.204 36 Q C 2.540 178.531 176.000 -0.014 0.000 0.986 36 Q CA 1.472 57.267 55.803 -0.012 0.000 0.843 36 Q CB -0.260 28.479 28.738 0.001 0.000 0.904 36 Q HN 0.540 nan 8.270 nan 0.000 0.420 37 I N 0.840 121.400 120.570 -0.016 0.000 2.208 37 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 37 I C 2.489 178.594 176.117 -0.021 0.000 1.097 37 I CA 1.049 62.343 61.300 -0.010 0.000 1.363 37 I CB -0.514 37.481 38.000 -0.009 0.000 1.051 37 I HN 0.328 nan 8.210 nan 0.000 0.413 38 A N 1.037 123.826 122.820 -0.053 0.000 1.865 38 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 38 A C 2.312 179.804 177.584 -0.153 0.000 1.191 38 A CA 1.642 53.623 52.037 -0.093 0.000 0.623 38 A CB -0.961 17.962 19.000 -0.129 0.000 0.826 38 A HN 0.405 nan 8.150 nan 0.000 0.444 39 L N -0.968 120.151 121.223 -0.174 0.000 2.093 39 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 39 L C 2.594 179.447 176.870 -0.027 0.000 1.085 39 L CA 1.575 56.270 54.840 -0.241 0.000 0.755 39 L CB -0.705 41.276 42.059 -0.130 0.000 0.904 39 L HN 0.501 nan 8.230 nan 0.000 0.435 40 E N 0.410 120.626 120.200 0.026 0.000 2.038 40 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 40 E C 2.196 178.858 176.600 0.103 0.000 1.000 40 E CA 1.324 57.771 56.400 0.079 0.000 0.803 40 E CB -0.006 29.727 29.700 0.054 0.000 0.750 40 E HN 0.416 nan 8.360 nan 0.000 0.448 41 K N 0.464 120.916 120.400 0.087 0.000 2.097 41 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 41 K C 2.174 178.920 176.600 0.243 0.000 1.050 41 K CA 0.787 57.179 56.287 0.177 0.000 0.938 41 K CB -0.122 32.494 32.500 0.193 0.000 0.718 41 K HN 0.137 nan 8.250 nan 0.000 0.442 42 L N 1.443 122.687 121.223 0.036 0.000 2.265 42 L HA -0.151 4.189 4.340 -0.001 0.000 0.215 42 L C 2.512 179.568 176.870 0.310 0.000 1.117 42 L CA 1.011 55.800 54.840 -0.085 0.000 0.782 42 L CB -0.537 41.127 42.059 -0.659 0.000 0.914 42 L HN 0.250 nan 8.230 nan 0.000 0.441 43 S N -0.903 115.016 115.700 0.365 0.000 2.447 43 S HA -0.112 4.357 4.470 -0.001 0.000 0.233 43 S C 1.646 176.395 174.600 0.249 0.000 1.006 43 S CA 0.738 59.155 58.200 0.361 0.000 0.957 43 S CB -0.094 63.266 63.200 0.266 0.000 0.773 43 S HN 0.443 nan 8.310 nan 0.000 0.507 44 E N 0.656 121.014 120.200 0.264 0.000 2.166 44 E HA 0.271 4.620 4.350 -0.001 0.000 0.192 44 E C 0.356 177.157 176.600 0.336 0.000 0.967 44 E CA 0.311 56.862 56.400 0.251 0.000 0.840 44 E CB -0.004 29.827 29.700 0.219 0.000 0.795 44 E HN 0.776 nan 8.360 nan 0.000 0.470 45 F N -0.889 119.113 119.950 0.087 0.000 2.668 45 F HA 0.579 5.106 4.527 -0.001 0.000 0.309 45 F C -1.220 174.629 175.800 0.082 0.000 1.117 45 F CA -1.310 56.731 58.000 0.069 0.000 0.951 45 F CB 1.324 40.347 39.000 0.038 0.000 1.323 45 F HN -0.385 nan 8.300 nan 0.000 0.451 46 T N 4.481 118.883 114.554 -0.255 0.000 2.874 46 T HA 0.454 4.803 4.350 -0.001 0.000 0.321 46 T C -2.601 171.857 174.700 -0.404 0.000 1.075 46 T CA -1.005 60.894 62.100 -0.335 0.000 0.966 46 T CB 0.762 69.592 68.868 -0.062 0.000 1.001 46 T HN 0.479 nan 8.240 nan 0.000 0.476 47 P HA 0.276 nan 4.420 nan 0.000 0.274 47 P C 0.223 177.440 177.300 -0.138 0.000 1.246 47 P CA -0.374 62.546 63.100 -0.299 0.000 0.795 47 P CB 1.146 32.661 31.700 -0.310 0.000 1.006 48 D N -0.514 119.851 120.400 -0.059 0.000 2.269 48 D HA 0.029 4.669 4.640 -0.001 0.000 0.208 48 D C 0.524 176.767 176.300 -0.096 0.000 0.963 48 D CA 1.238 55.199 54.000 -0.066 0.000 0.864 48 D CB 0.206 40.973 40.800 -0.054 0.000 0.936 48 D HN 0.132 nan 8.370 nan 0.000 0.505 49 L N 0.033 121.190 121.223 -0.110 0.000 2.556 49 L HA 0.387 4.726 4.340 -0.001 0.000 0.257 49 L C -1.895 174.915 176.870 -0.101 0.000 0.955 49 L CA -0.570 54.201 54.840 -0.114 0.000 0.850 49 L CB 2.391 44.359 42.059 -0.153 0.000 1.398 49 L HN -0.271 nan 8.230 nan 0.000 0.412 50 I N 4.084 124.599 120.570 -0.091 0.000 2.406 50 I HA 0.526 4.696 4.170 -0.001 0.000 0.290 50 I C -0.807 175.287 176.117 -0.039 0.000 0.999 50 I CA -0.972 60.280 61.300 -0.080 0.000 1.124 50 I CB 1.996 39.927 38.000 -0.115 0.000 1.289 50 I HN 0.240 nan 8.210 nan 0.000 0.441 51 V N 7.049 126.959 119.914 -0.007 0.000 2.370 51 V HA 0.427 4.546 4.120 -0.001 0.000 0.279 51 V C -0.143 175.938 176.094 -0.021 0.000 1.029 51 V CA -0.407 61.915 62.300 0.037 0.000 0.870 51 V CB 1.504 33.407 31.823 0.134 0.000 0.984 51 V HN 0.440 nan 8.190 nan 0.000 0.451 55 M N 3.426 122.931 119.600 -0.158 0.000 2.266 55 M HA 0.418 4.897 4.480 -0.001 0.000 0.340 55 M C -0.691 175.563 176.300 -0.076 0.000 1.486 55 M CA 0.964 56.209 55.300 -0.091 0.000 1.209 55 M CB 0.259 32.826 32.600 -0.054 0.000 1.714 55 M HN 0.156 nan 8.290 nan 0.000 0.459 56 M N 4.393 123.954 119.600 -0.065 0.000 2.421 56 M HA 0.518 4.997 4.480 -0.001 0.000 0.287 56 M C -2.438 173.843 176.300 -0.032 0.000 1.183 56 M CA -1.760 53.509 55.300 -0.052 0.000 0.916 56 M CB 2.744 35.306 32.600 -0.064 0.000 1.701 56 M HN 0.297 nan 8.290 nan 0.000 0.470 57 P HA 0.331 nan 4.420 nan 0.000 0.273 57 P C 0.526 177.818 177.300 -0.013 0.000 1.250 57 P CA -0.209 62.882 63.100 -0.014 0.000 0.793 57 P CB 0.773 32.465 31.700 -0.013 0.000 1.011 58 V N -2.911 117.000 119.914 -0.005 0.000 0.524 58 V HA -0.300 3.819 4.120 -0.001 0.000 0.092 58 V C 0.615 176.710 176.094 0.001 0.000 2.204 58 V CA 2.439 64.739 62.300 -0.001 0.000 3.556 58 V CB -1.763 30.058 31.823 -0.004 0.000 0.846 58 V HN 0.794 nan 8.190 nan 0.000 0.884 59 M N 1.224 120.820 119.600 -0.007 0.000 2.255 59 M HA 0.514 4.994 4.480 -0.001 0.000 0.275 59 M C -1.113 175.173 176.300 -0.023 0.000 1.050 59 M CA -0.452 54.845 55.300 -0.005 0.000 0.978 59 M CB 1.773 34.370 32.600 -0.005 0.000 1.761 59 M HN 0.578 nan 8.290 nan 0.000 0.479 60 D N 2.905 123.296 120.400 -0.014 0.000 2.423 60 D HA 0.484 5.123 4.640 -0.001 0.000 0.255 60 D C 1.158 177.404 176.300 -0.090 0.000 1.174 60 D CA -0.138 53.829 54.000 -0.054 0.000 1.008 60 D CB 0.729 41.513 40.800 -0.027 0.000 1.101 60 D HN 0.629 nan 8.370 nan 0.000 0.516 61 G N -0.904 107.772 108.800 -0.207 0.000 2.422 61 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.218 61 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.218 61 G C 1.207 176.003 174.900 -0.173 0.000 1.140 61 G CA 0.147 45.103 45.100 -0.240 0.000 0.775 61 G HN 0.508 nan 8.290 nan 0.000 0.545 62 F N 1.175 121.119 119.950 -0.010 0.000 2.134 62 F HA -0.072 4.454 4.527 -0.001 0.000 0.299 62 F C 3.121 178.920 175.800 -0.002 0.000 1.097 62 F CA 1.301 59.298 58.000 -0.004 0.000 1.264 62 F CB -0.528 38.472 39.000 -0.000 0.000 1.001 62 F HN 0.020 nan 8.300 nan 0.000 0.479 63 T N 0.007 114.665 114.554 0.173 0.000 2.708 63 T HA -0.168 4.181 4.350 -0.001 0.000 0.266 63 T C 2.166 176.901 174.700 0.060 0.000 1.037 63 T CA 1.393 63.554 62.100 0.100 0.000 1.146 63 T CB -0.650 68.262 68.868 0.072 0.000 0.865 63 T HN 0.007 nan 8.240 nan 0.000 0.435 64 V N 1.715 121.637 119.914 0.014 0.000 2.252 64 V HA -0.205 3.915 4.120 -0.001 0.000 0.249 64 V C 2.539 178.629 176.094 -0.007 0.000 1.056 64 V CA 1.732 64.013 62.300 -0.031 0.000 1.022 64 V CB -0.808 30.963 31.823 -0.086 0.000 0.641 64 V HN 0.436 nan 8.190 nan 0.000 0.445 65 L N -0.402 120.834 121.223 0.022 0.000 2.042 65 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 65 L C 2.669 179.582 176.870 0.072 0.000 1.076 65 L CA 1.977 56.844 54.840 0.045 0.000 0.749 65 L CB -0.678 41.431 42.059 0.082 0.000 0.893 65 L HN 0.328 nan 8.230 nan 0.000 0.432 66 K N 0.685 121.137 120.400 0.087 0.000 2.032 66 K HA -0.219 4.101 4.320 -0.001 0.000 0.209 66 K C 2.114 178.775 176.600 0.102 0.000 1.048 66 K CA 1.605 57.943 56.287 0.085 0.000 0.927 66 K CB 0.033 32.582 32.500 0.081 0.000 0.712 66 K HN 0.271 nan 8.250 nan 0.000 0.441 67 K N 0.495 120.964 120.400 0.115 0.000 2.148 67 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 67 K C 2.177 178.969 176.600 0.320 0.000 1.050 67 K CA 0.872 57.273 56.287 0.190 0.000 0.942 67 K CB -0.049 32.559 32.500 0.181 0.000 0.724 67 K HN 0.143 nan 8.250 nan 0.000 0.446 68 L N 0.917 122.268 121.223 0.214 0.000 2.046 68 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 68 L C 2.437 179.466 176.870 0.265 0.000 1.077 68 L CA 1.014 56.021 54.840 0.279 0.000 0.747 68 L CB -0.338 41.760 42.059 0.064 0.000 0.896 68 L HN 0.185 nan 8.230 nan 0.000 0.432 69 Q N 0.341 120.234 119.800 0.156 0.000 2.297 69 Q HA -0.175 4.165 4.340 -0.001 0.000 0.204 69 Q C 1.824 177.875 176.000 0.086 0.000 0.962 69 Q CA 1.220 57.086 55.803 0.105 0.000 0.879 69 Q CB -0.015 28.767 28.738 0.073 0.000 0.947 69 Q HN 0.721 nan 8.270 nan 0.000 0.462 70 E N -0.409 119.852 120.200 0.101 0.000 2.478 70 E HA 0.033 4.382 4.350 -0.001 0.000 0.194 70 E C -0.051 176.542 176.600 -0.011 0.000 1.045 70 E CA 0.244 56.672 56.400 0.047 0.000 0.868 70 E CB 0.303 30.033 29.700 0.050 0.000 0.885 70 E HN -0.145 nan 8.360 nan 0.000 0.505 71 K N 1.468 121.858 120.400 -0.017 0.000 2.323 71 K HA 0.157 4.476 4.320 -0.001 0.000 0.259 71 K C 0.438 176.963 176.600 -0.125 0.000 0.947 71 K CA -0.512 55.659 56.287 -0.193 0.000 0.819 71 K CB 1.915 34.049 32.500 -0.610 0.000 1.109 71 K HN -0.107 nan 8.250 nan 0.000 0.429 72 E N 2.215 122.335 120.200 -0.133 0.000 2.147 72 E HA -0.225 4.124 4.350 -0.001 0.000 0.199 72 E C 0.554 177.109 176.600 -0.074 0.000 1.005 72 E CA 1.813 58.163 56.400 -0.082 0.000 0.810 72 E CB 0.463 30.112 29.700 -0.084 0.000 0.736 72 E HN 0.521 nan 8.360 nan 0.000 0.460 73 E N -1.485 118.613 120.200 -0.170 0.000 2.347 73 E HA -0.131 4.218 4.350 -0.001 0.000 0.196 73 E C 1.427 178.092 176.600 0.108 0.000 1.008 73 E CA 0.710 57.044 56.400 -0.110 0.000 0.852 73 E CB -0.093 29.462 29.700 -0.241 0.000 0.783 73 E HN 0.355 nan 8.360 nan 0.000 0.505 74 W N 0.636 121.913 121.300 -0.040 0.000 2.901 74 W HA 0.195 4.855 4.660 -0.000 0.000 0.281 74 W C 1.570 178.064 176.519 -0.041 0.000 1.167 74 W CA -0.044 57.271 57.345 -0.050 0.000 1.506 74 W CB -0.167 29.267 29.460 -0.044 0.000 0.985 74 W HN 0.085 nan 8.180 nan 0.000 0.590 75 K N 0.762 121.272 120.400 0.184 0.000 2.283 75 K HA -0.042 4.277 4.320 -0.001 0.000 0.202 75 K C 1.393 178.032 176.600 0.065 0.000 1.048 75 K CA 1.030 57.381 56.287 0.108 0.000 0.948 75 K CB -0.290 32.252 32.500 0.069 0.000 0.742 75 K HN 0.040 nan 8.250 nan 0.000 0.458 76 R N 0.753 121.287 120.500 0.056 0.000 2.334 76 R HA 0.287 4.626 4.340 -0.001 0.000 0.216 76 R C 0.156 176.465 176.300 0.015 0.000 0.905 76 R CA -0.229 55.888 56.100 0.029 0.000 1.064 76 R CB 0.091 30.403 30.300 0.020 0.000 1.046 76 R HN 0.163 nan 8.270 nan 0.000 0.508 77 I N 3.637 124.217 120.570 0.016 0.000 2.598 77 I HA 0.054 4.224 4.170 -0.001 0.000 0.284 77 I C -1.989 174.110 176.117 -0.031 0.000 1.140 77 I CA -1.890 59.396 61.300 -0.024 0.000 1.420 77 I CB 0.363 38.326 38.000 -0.061 0.000 1.387 77 I HN -0.247 nan 8.210 nan 0.000 0.553 78 P HA 0.164 nan 4.420 nan 0.000 0.271 78 P C -0.865 176.407 177.300 -0.046 0.000 1.216 78 P CA -0.093 62.985 63.100 -0.036 0.000 0.771 78 P CB 0.803 32.478 31.700 -0.042 0.000 0.864 79 V N 4.850 124.746 119.914 -0.030 0.000 2.531 79 V HA 0.390 4.509 4.120 -0.001 0.000 0.301 79 V C 0.190 176.279 176.094 -0.009 0.000 1.034 79 V CA -0.515 61.767 62.300 -0.030 0.000 0.865 79 V CB 1.779 33.584 31.823 -0.030 0.000 0.995 79 V HN 0.395 nan 8.190 nan 0.000 0.424 80 I N 4.618 125.189 120.570 0.001 0.000 2.330 80 I HA 0.356 4.525 4.170 -0.001 0.000 0.289 80 I C -0.192 175.953 176.117 0.046 0.000 1.001 80 I CA -0.728 60.595 61.300 0.038 0.000 1.193 80 I CB 1.842 39.881 38.000 0.065 0.000 1.345 80 I HN 0.296 nan 8.210 nan 0.000 0.461 81 V N 7.661 127.596 119.914 0.035 0.000 2.488 81 V HA 0.205 4.324 4.120 -0.001 0.000 0.277 81 V C 0.107 176.220 176.094 0.033 0.000 1.046 81 V CA -0.197 62.108 62.300 0.008 0.000 0.986 81 V CB 1.411 33.229 31.823 -0.008 0.000 0.989 81 V HN 0.492 nan 8.190 nan 0.000 0.475 82 L N 5.561 126.783 121.223 -0.002 0.000 2.372 82 L HA 0.662 5.001 4.340 -0.001 0.000 0.273 82 L C -0.458 176.376 176.870 -0.060 0.000 0.989 82 L CA 0.168 55.001 54.840 -0.013 0.000 0.841 82 L CB 1.737 43.752 42.059 -0.073 0.000 1.225 82 L HN 0.806 nan 8.230 nan 0.000 0.414 83 T N 1.862 116.395 114.554 -0.035 0.000 2.923 83 T HA 0.489 4.838 4.350 -0.001 0.000 0.311 83 T C 0.727 175.415 174.700 -0.020 0.000 1.183 83 T CA 0.340 62.410 62.100 -0.049 0.000 1.020 83 T CB 1.865 70.694 68.868 -0.065 0.000 1.165 83 T HN 0.607 nan 8.240 nan 0.000 0.482 84 A N 2.976 125.781 122.820 -0.024 0.000 2.121 84 A HA 0.197 4.516 4.320 -0.001 0.000 0.218 84 A C 0.975 178.563 177.584 0.007 0.000 1.154 84 A CA 0.866 52.900 52.037 -0.006 0.000 0.679 84 A CB -0.306 18.687 19.000 -0.011 0.000 0.795 84 A HN 0.682 nan 8.150 nan 0.000 0.458 85 K N 0.473 120.877 120.400 0.006 0.000 2.297 85 K HA 0.428 4.747 4.320 -0.001 0.000 0.286 85 K C 0.333 176.957 176.600 0.039 0.000 1.053 85 K CA 0.155 56.458 56.287 0.026 0.000 0.940 85 K CB 1.210 33.733 32.500 0.038 0.000 1.019 85 K HN 0.284 nan 8.250 nan 0.000 0.475 86 G N 0.414 109.238 108.800 0.041 0.000 2.820 86 G HA2 0.745 4.704 3.960 -0.001 0.000 0.291 86 G HA3 0.745 4.704 3.960 -0.001 0.000 0.291 86 G C -0.372 174.557 174.900 0.047 0.000 1.323 86 G CA -0.497 44.629 45.100 0.043 0.000 1.055 86 G HN 0.761 nan 8.290 nan 0.000 0.520 87 G N -1.461 107.364 108.800 0.043 0.000 2.617 87 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.686 87 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.686 87 G C 0.309 175.235 174.900 0.042 0.000 1.214 87 G CA 0.191 45.314 45.100 0.039 0.000 0.796 87 G HN 0.608 nan 8.290 nan 0.000 0.654 88 E N -0.130 120.089 120.200 0.032 0.000 2.153 88 E HA -0.128 4.222 4.350 -0.001 0.000 0.194 88 E C 2.074 178.691 176.600 0.028 0.000 0.988 88 E CA 1.318 57.735 56.400 0.029 0.000 0.811 88 E CB 0.176 29.887 29.700 0.019 0.000 0.746 88 E HN 0.678 nan 8.360 nan 0.000 0.466 89 E N 0.799 121.013 120.200 0.023 0.000 2.072 89 E HA -0.201 4.149 4.350 -0.001 0.000 0.191 89 E C 1.548 178.160 176.600 0.020 0.000 0.985 89 E CA 1.163 57.566 56.400 0.005 0.000 0.801 89 E CB 0.184 29.878 29.700 -0.009 0.000 0.750 89 E HN 0.134 nan 8.360 nan 0.000 0.452 90 D N 0.474 120.921 120.400 0.079 0.000 2.104 90 D HA -0.211 4.429 4.640 -0.001 0.000 0.194 90 D C 1.804 178.213 176.300 0.181 0.000 0.994 90 D CA 1.040 55.155 54.000 0.192 0.000 0.830 90 D CB -0.264 40.661 40.800 0.208 0.000 0.959 90 D HN 0.347 nan 8.370 nan 0.000 0.452 91 E N 0.526 120.792 120.200 0.109 0.000 2.058 91 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 91 E C 2.035 178.681 176.600 0.076 0.000 0.997 91 E CA 1.204 57.658 56.400 0.090 0.000 0.801 91 E CB -0.026 29.712 29.700 0.062 0.000 0.746 91 E HN 0.023 nan 8.360 nan 0.000 0.450 92 S N 0.059 115.787 115.700 0.047 0.000 2.356 92 S HA -0.168 4.302 4.470 -0.001 0.000 0.223 92 S C 2.035 176.645 174.600 0.017 0.000 1.032 92 S CA 1.171 59.385 58.200 0.024 0.000 1.005 92 S CB -0.372 62.830 63.200 0.004 0.000 0.867 92 S HN 0.323 nan 8.310 nan 0.000 0.449 93 L N 1.917 123.135 121.223 -0.009 0.000 2.012 93 L HA 0.051 4.391 4.340 -0.001 0.000 0.210 93 L C 2.554 179.463 176.870 0.065 0.000 1.073 93 L CA 2.271 57.069 54.840 -0.070 0.000 0.748 93 L CB -1.411 40.447 42.059 -0.336 0.000 0.891 93 L HN 0.344 nan 8.230 nan 0.000 0.431 94 A N -0.626 122.324 122.820 0.218 0.000 1.883 94 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 94 A C 2.277 179.937 177.584 0.128 0.000 1.186 94 A CA 2.073 54.263 52.037 0.255 0.000 0.624 94 A CB -0.953 18.186 19.000 0.231 0.000 0.822 94 A HN 0.506 nan 8.150 nan 0.000 0.444 95 L N 0.387 121.664 121.223 0.089 0.000 2.046 95 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 95 L C 2.979 179.876 176.870 0.046 0.000 1.077 95 L CA 1.626 56.501 54.840 0.057 0.000 0.747 95 L CB -0.557 41.529 42.059 0.045 0.000 0.896 95 L HN 0.627 nan 8.230 nan 0.000 0.432 96 S N -0.105 115.618 115.700 0.038 0.000 2.442 96 S HA -0.101 4.369 4.470 -0.001 0.000 0.236 96 S C 1.674 176.292 174.600 0.031 0.000 1.007 96 S CA 0.814 59.028 58.200 0.023 0.000 0.965 96 S CB -0.384 62.818 63.200 0.002 0.000 0.773 96 S HN 0.446 nan 8.310 nan 0.000 0.504 97 L N 0.516 121.771 121.223 0.053 0.000 2.607 97 L HA 0.420 4.759 4.340 -0.001 0.000 0.228 97 L C 1.658 178.565 176.870 0.062 0.000 1.123 97 L CA 0.317 55.195 54.840 0.065 0.000 0.890 97 L CB 0.033 42.153 42.059 0.102 0.000 1.103 97 L HN 0.589 nan 8.230 nan 0.000 0.468 98 G N -0.163 108.668 108.800 0.052 0.000 2.175 98 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.182 98 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.182 98 G C 0.336 175.257 174.900 0.035 0.000 1.003 98 G CA -0.210 44.914 45.100 0.041 0.000 0.666 98 G HN 0.384 nan 8.290 nan 0.000 0.506 99 A N 0.164 123.010 122.820 0.043 0.000 2.445 99 A HA 0.700 5.019 4.320 -0.001 0.000 0.242 99 A C 1.456 179.058 177.584 0.029 0.000 1.075 99 A CA 0.595 52.653 52.037 0.034 0.000 0.777 99 A CB 0.385 19.413 19.000 0.046 0.000 1.013 99 A HN 0.238 nan 8.150 nan 0.000 0.493 100 R N 0.008 120.521 120.500 0.021 0.000 2.090 100 R HA 0.120 4.459 4.340 -0.001 0.000 0.219 100 R C 0.048 176.365 176.300 0.029 0.000 1.100 100 R CA 1.001 57.113 56.100 0.019 0.000 0.991 100 R CB 0.081 30.386 30.300 0.009 0.000 0.893 100 R HN 0.655 nan 8.270 nan 0.000 0.443 101 K N 0.362 120.783 120.400 0.034 0.000 2.502 101 K HA 0.326 4.646 4.320 -0.001 0.000 0.257 101 K C -1.556 175.077 176.600 0.055 0.000 0.938 101 K CA -0.628 55.688 56.287 0.047 0.000 0.819 101 K CB 2.767 35.296 32.500 0.049 0.000 1.333 101 K HN -0.223 nan 8.250 nan 0.000 0.434 102 V N 4.475 124.426 119.914 0.063 0.000 2.487 102 V HA 0.547 4.666 4.120 -0.001 0.000 0.298 102 V C -0.202 175.939 176.094 0.078 0.000 1.028 102 V CA -0.668 61.672 62.300 0.066 0.000 0.860 102 V CB 1.633 33.496 31.823 0.065 0.000 0.991 102 V HN 0.701 nan 8.190 nan 0.000 0.427 103 M N 4.695 124.350 119.600 0.091 0.000 2.591 103 M HA 0.667 5.147 4.480 -0.001 0.000 0.306 103 M C -0.703 175.649 176.300 0.087 0.000 1.190 103 M CA -0.873 54.494 55.300 0.112 0.000 0.889 103 M CB 2.715 35.427 32.600 0.187 0.000 1.728 103 M HN 0.384 nan 8.290 nan 0.000 0.458 104 R N 1.628 122.180 120.500 0.086 0.000 2.474 104 R HA 0.551 4.891 4.340 -0.001 0.000 0.295 104 R C -0.807 175.538 176.300 0.075 0.000 0.980 104 R CA -0.615 55.523 56.100 0.064 0.000 0.934 104 R CB 1.449 31.781 30.300 0.054 0.000 1.101 104 R HN 0.638 nan 8.270 nan 0.000 0.469 105 K N 2.745 123.176 120.400 0.051 0.000 2.098 105 K HA 0.344 4.664 4.320 -0.001 0.000 0.261 105 K C -2.037 174.590 176.600 0.045 0.000 0.987 105 K CA -1.654 54.669 56.287 0.060 0.000 0.916 105 K CB 0.548 33.061 32.500 0.021 0.000 1.039 105 K HN 0.320 nan 8.250 nan 0.000 0.455 106 P HA -0.051 nan 4.420 nan 0.000 0.267 106 P C -0.646 176.721 177.300 0.111 0.000 1.205 106 P CA -0.135 63.009 63.100 0.075 0.000 0.765 106 P CB 0.115 31.838 31.700 0.039 0.000 0.828 107 F N 1.610 121.520 119.950 -0.065 0.000 2.443 107 F HA 0.344 4.871 4.527 -0.001 0.000 0.353 107 F C 0.361 176.142 175.800 -0.031 0.000 1.101 107 F CA -1.043 56.913 58.000 -0.074 0.000 1.226 107 F CB 0.525 39.410 39.000 -0.193 0.000 1.140 107 F HN 0.226 nan 8.300 nan 0.000 0.557 108 S N 6.498 122.022 115.700 -0.294 0.000 2.399 108 S HA 0.381 4.850 4.470 -0.001 0.000 0.301 108 S C -1.681 172.629 174.600 -0.482 0.000 1.093 108 S CA -1.378 56.616 58.200 -0.343 0.000 1.077 108 S CB 0.524 63.657 63.200 -0.112 0.000 0.980 108 S HN 0.597 nan 8.310 nan 0.000 0.494 109 P HA -0.160 nan 4.420 nan 0.000 0.216 109 P C 1.777 179.065 177.300 -0.019 0.000 1.153 109 P CA 1.474 64.274 63.100 -0.500 0.000 0.858 109 P CB -0.017 31.484 31.700 -0.332 0.000 0.789 110 S N -0.891 114.780 115.700 -0.049 0.000 2.368 110 S HA -0.233 4.236 4.470 -0.001 0.000 0.224 110 S C 2.082 176.695 174.600 0.021 0.000 1.029 110 S CA 1.108 59.311 58.200 0.004 0.000 0.988 110 S CB -1.323 61.868 63.200 -0.014 0.000 0.838 110 S HN 0.176 nan 8.310 nan 0.000 0.462 111 Q N -0.254 119.562 119.800 0.026 0.000 2.079 111 Q HA -0.013 4.326 4.340 -0.001 0.000 0.200 111 Q C 1.935 177.987 176.000 0.087 0.000 0.974 111 Q CA 1.579 57.407 55.803 0.043 0.000 0.840 111 Q CB -0.347 28.423 28.738 0.054 0.000 0.898 111 Q HN 0.683 nan 8.270 nan 0.000 0.430 112 F N 1.325 121.293 119.950 0.030 0.000 2.069 112 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 112 F C 1.888 177.729 175.800 0.069 0.000 1.113 112 F CA 1.200 59.268 58.000 0.112 0.000 1.214 112 F CB -0.203 38.995 39.000 0.330 0.000 0.978 112 F HN -0.012 nan 8.300 nan 0.000 0.474 113 I N 0.995 121.584 120.570 0.032 0.000 2.264 113 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 113 I C 2.408 178.422 176.117 -0.172 0.000 1.111 113 I CA 1.948 63.201 61.300 -0.078 0.000 1.382 113 I CB -1.559 36.496 38.000 0.091 0.000 1.060 113 I HN 0.405 nan 8.210 nan 0.000 0.418 114 E N 1.306 121.399 120.200 -0.179 0.000 2.077 114 E HA -0.294 4.055 4.350 -0.001 0.000 0.193 114 E C 2.063 178.260 176.600 -0.670 0.000 0.989 114 E CA 1.792 57.989 56.400 -0.339 0.000 0.800 114 E CB -0.102 29.447 29.700 -0.252 0.000 0.746 114 E HN 0.319 nan 8.360 nan 0.000 0.452 115 E N 0.214 120.131 120.200 -0.472 0.000 2.072 115 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 115 E C 2.021 178.448 176.600 -0.289 0.000 0.985 115 E CA 1.433 57.619 56.400 -0.356 0.000 0.801 115 E CB -0.332 29.284 29.700 -0.140 0.000 0.750 115 E HN 0.242 nan 8.360 nan 0.000 0.452 116 V N 1.101 120.777 119.914 -0.397 0.000 2.287 116 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 116 V C 2.289 178.265 176.094 -0.196 0.000 1.053 116 V CA 2.310 64.394 62.300 -0.360 0.000 1.027 116 V CB -0.494 31.034 31.823 -0.492 0.000 0.646 116 V HN 0.274 nan 8.190 nan 0.000 0.447 117 K N -1.126 119.192 120.400 -0.137 0.000 2.063 117 K HA -0.213 4.107 4.320 -0.001 0.000 0.208 117 K C 2.194 178.814 176.600 0.034 0.000 1.048 117 K CA 1.704 57.979 56.287 -0.019 0.000 0.928 117 K CB -0.376 32.107 32.500 -0.029 0.000 0.713 117 K HN 0.510 nan 8.250 nan 0.000 0.442 118 H N 0.589 119.637 119.070 -0.035 0.000 2.390 118 H HA -0.120 4.436 4.556 -0.001 0.000 0.298 118 H C 1.997 177.303 175.328 -0.037 0.000 1.106 118 H CA 1.224 57.254 56.048 -0.030 0.000 1.297 118 H CB -0.238 29.505 29.762 -0.032 0.000 1.375 118 H HN 0.149 nan 8.280 nan 0.000 0.509 119 L N -0.765 120.497 121.223 0.065 0.000 2.354 119 L HA 0.028 4.368 4.340 -0.001 0.000 0.212 119 L C 2.139 178.993 176.870 -0.027 0.000 1.091 119 L CA 0.256 55.098 54.840 0.002 0.000 0.828 119 L CB 0.091 42.128 42.059 -0.038 0.000 0.973 119 L HN 0.139 nan 8.230 nan 0.000 0.461 120 L N -0.533 120.664 121.223 -0.044 0.000 2.265 120 L HA 0.044 4.383 4.340 -0.001 0.000 0.195 120 L C 1.091 177.969 176.870 0.013 0.000 1.083 120 L CA 0.051 54.859 54.840 -0.052 0.000 0.798 120 L CB -0.311 41.656 42.059 -0.154 0.000 0.989 120 L HN 0.383 nan 8.230 nan 0.000 0.472 121 N N 0.000 118.730 118.700 0.050 0.000 1.763 121 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 121 N CA 0.000 53.089 53.050 0.064 0.000 0.885 121 N CB 0.000 38.539 38.487 0.086 0.000 1.341 121 N HN 0.000 nan 8.380 nan 0.000 0.667