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 1f9n_1_E DATA FIRST_RESID 2 DATA SEQUENCE NKGQRHIKIR EIITSNEIET QDELVDMLKQ DGYKVTQATV SRDIKELHLV DATA SEQUENCE KVPTNNGSYK YSLPADQRFN PLSKLKRALM DAFVKIDSAS HMIVLKTMPG DATA SEQUENCE NAQAIGALMD NLDWDEMMGT ICGDDTILII CRTPEDTEGV KNRLLELL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.490 175.510 -0.033 0.000 1.280 2 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 2 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 3 K N 1.400 121.734 120.400 -0.110 0.000 1.991 3 K HA -0.033 4.287 4.320 -0.000 0.000 0.212 3 K C 1.890 178.248 176.600 -0.403 0.000 1.049 3 K CA 2.161 58.276 56.287 -0.287 0.000 0.932 3 K CB -0.570 31.765 32.500 -0.275 0.000 0.717 3 K HN 0.200 nan 8.250 nan 0.000 0.441 4 G N 0.185 108.854 108.800 -0.220 0.000 2.479 4 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 4 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 4 G C 1.223 176.099 174.900 -0.039 0.000 1.115 4 G CA 0.733 45.763 45.100 -0.117 0.000 0.757 4 G HN 0.447 nan 8.290 nan 0.000 0.560 5 Q N -0.967 118.822 119.800 -0.018 0.000 2.204 5 Q HA 0.161 4.501 4.340 -0.000 0.000 0.198 5 Q C 2.613 178.681 176.000 0.113 0.000 0.946 5 Q CA 0.079 55.921 55.803 0.065 0.000 0.859 5 Q CB -0.011 28.779 28.738 0.088 0.000 0.946 5 Q HN 0.365 nan 8.270 nan 0.000 0.474 6 R N 0.278 120.838 120.500 0.100 0.000 2.081 6 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 6 R C 1.753 178.050 176.300 -0.005 0.000 1.131 6 R CA 1.440 57.544 56.100 0.007 0.000 0.960 6 R CB -0.091 30.223 30.300 0.022 0.000 0.856 6 R HN 0.467 nan 8.270 nan 0.000 0.436 7 H N -0.293 118.750 119.070 -0.045 0.000 2.352 7 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 7 H C 2.238 177.534 175.328 -0.054 0.000 1.097 7 H CA 1.460 57.474 56.048 -0.057 0.000 1.311 7 H CB 0.015 29.756 29.762 -0.034 0.000 1.377 7 H HN 0.214 nan 8.280 nan 0.000 0.504 8 I N 0.744 121.375 120.570 0.102 0.000 2.226 8 I HA -0.247 3.922 4.170 -0.000 0.000 0.245 8 I C 2.621 178.744 176.117 0.009 0.000 1.100 8 I CA 0.902 62.231 61.300 0.049 0.000 1.374 8 I CB -0.138 37.891 38.000 0.049 0.000 1.057 8 I HN 0.153 nan 8.210 nan 0.000 0.413 9 K N 1.406 121.795 120.400 -0.020 0.000 2.057 9 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 9 K C 1.992 178.527 176.600 -0.107 0.000 1.049 9 K CA 1.600 57.839 56.287 -0.081 0.000 0.931 9 K CB -0.390 31.973 32.500 -0.229 0.000 0.714 9 K HN 0.312 nan 8.250 nan 0.000 0.440 10 I N 0.499 121.000 120.570 -0.115 0.000 2.264 10 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 10 I C 2.385 178.459 176.117 -0.071 0.000 1.111 10 I CA 1.188 62.423 61.300 -0.107 0.000 1.382 10 I CB -0.209 37.733 38.000 -0.097 0.000 1.060 10 I HN 0.144 nan 8.210 nan 0.000 0.418 11 R N 0.331 120.804 120.500 -0.045 0.000 2.120 11 R HA -0.206 4.133 4.340 -0.000 0.000 0.234 11 R C 2.235 178.520 176.300 -0.025 0.000 1.123 11 R CA 1.430 57.512 56.100 -0.030 0.000 0.975 11 R CB -0.252 30.040 30.300 -0.014 0.000 0.866 11 R HN 0.465 nan 8.270 nan 0.000 0.446 12 E N 0.914 121.098 120.200 -0.026 0.000 2.051 12 E HA -0.125 4.225 4.350 -0.000 0.000 0.189 12 E C 1.955 178.540 176.600 -0.024 0.000 0.979 12 E CA 0.730 57.118 56.400 -0.020 0.000 0.803 12 E CB 0.082 29.773 29.700 -0.015 0.000 0.761 12 E HN 0.253 nan 8.360 nan 0.000 0.451 13 I N 2.080 122.626 120.570 -0.040 0.000 2.163 13 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 13 I C 2.680 178.782 176.117 -0.025 0.000 1.085 13 I CA 1.280 62.556 61.300 -0.039 0.000 1.347 13 I CB -0.498 37.462 38.000 -0.067 0.000 1.044 13 I HN 0.310 nan 8.210 nan 0.000 0.408 14 I N -2.165 118.389 120.570 -0.026 0.000 3.001 14 I HA -0.108 4.061 4.170 -0.000 0.000 0.268 14 I C 1.864 177.985 176.117 0.006 0.000 1.267 14 I CA 1.210 62.510 61.300 0.000 0.000 1.472 14 I CB -0.536 37.470 38.000 0.010 0.000 1.089 14 I HN 0.049 nan 8.210 nan 0.000 0.468 15 T N -0.185 114.366 114.554 -0.004 0.000 3.040 15 T HA 0.119 4.469 4.350 -0.000 0.000 0.252 15 T C 1.809 176.508 174.700 -0.003 0.000 1.064 15 T CA 0.938 63.036 62.100 -0.003 0.000 1.110 15 T CB 0.224 69.088 68.868 -0.006 0.000 0.921 15 T HN 0.362 nan 8.240 nan 0.000 0.480 16 S N 1.239 116.937 115.700 -0.004 0.000 2.517 16 S HA 0.251 4.720 4.470 -0.000 0.000 0.214 16 S C 0.564 175.164 174.600 -0.000 0.000 0.991 16 S CA -0.193 58.005 58.200 -0.002 0.000 0.906 16 S CB 0.242 63.440 63.200 -0.004 0.000 0.789 16 S HN 0.365 nan 8.310 nan 0.000 0.513 17 N N 1.075 119.776 118.700 0.002 0.000 2.357 17 N HA 0.240 4.980 4.740 -0.000 0.000 0.284 17 N C -1.355 174.165 175.510 0.016 0.000 1.236 17 N CA -0.426 52.628 53.050 0.007 0.000 0.774 17 N CB 1.520 40.009 38.487 0.004 0.000 1.534 17 N HN 0.088 nan 8.380 nan 0.000 0.478 18 E N 1.376 121.589 120.200 0.021 0.000 2.026 18 E HA 0.256 4.606 4.350 -0.000 0.000 0.253 18 E C -0.227 176.405 176.600 0.054 0.000 1.056 18 E CA -0.387 56.032 56.400 0.032 0.000 0.927 18 E CB 0.433 30.146 29.700 0.023 0.000 1.172 18 E HN 0.291 nan 8.360 nan 0.000 0.445 19 I N 2.670 123.287 120.570 0.078 0.000 2.396 19 I HA 0.023 4.193 4.170 -0.000 0.000 0.289 19 I C 1.130 177.375 176.117 0.212 0.000 1.056 19 I CA 0.445 61.812 61.300 0.112 0.000 1.365 19 I CB 0.750 38.798 38.000 0.080 0.000 1.407 19 I HN 0.499 nan 8.210 nan 0.000 0.509 20 E N 3.006 123.312 120.200 0.178 0.000 2.431 20 E HA 0.035 4.385 4.350 -0.000 0.000 0.200 20 E C 0.145 176.904 176.600 0.264 0.000 0.995 20 E CA 0.309 56.821 56.400 0.186 0.000 0.915 20 E CB 0.711 30.475 29.700 0.107 0.000 0.930 20 E HN 0.775 nan 8.360 nan 0.000 0.496 21 T N -3.009 111.694 114.554 0.249 0.000 2.903 21 T HA 0.204 4.554 4.350 -0.000 0.000 0.299 21 T C 0.622 175.373 174.700 0.085 0.000 1.093 21 T CA -0.783 61.451 62.100 0.224 0.000 1.002 21 T CB 1.991 70.923 68.868 0.106 0.000 1.127 21 T HN -0.210 nan 8.240 nan 0.000 0.488 22 Q N 0.455 120.272 119.800 0.028 0.000 2.181 22 Q HA -0.156 4.184 4.340 -0.000 0.000 0.205 22 Q C 1.283 177.233 176.000 -0.083 0.000 0.980 22 Q CA 1.871 57.595 55.803 -0.133 0.000 0.862 22 Q CB -0.112 28.577 28.738 -0.081 0.000 0.905 22 Q HN 0.687 nan 8.270 nan 0.000 0.429 23 D N 0.798 121.183 120.400 -0.025 0.000 2.117 23 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 23 D C 1.599 177.885 176.300 -0.023 0.000 0.987 23 D CA 1.046 55.035 54.000 -0.018 0.000 0.829 23 D CB -0.085 40.715 40.800 0.001 0.000 0.961 23 D HN 0.358 nan 8.370 nan 0.000 0.460 24 E N 0.137 120.329 120.200 -0.013 0.000 2.118 24 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 24 E C 2.052 178.628 176.600 -0.040 0.000 0.992 24 E CA 0.349 56.742 56.400 -0.012 0.000 0.804 24 E CB -0.044 29.664 29.700 0.012 0.000 0.741 24 E HN 0.089 nan 8.360 nan 0.000 0.458 25 L N 0.366 121.540 121.223 -0.081 0.000 2.217 25 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 25 L C 2.002 178.812 176.870 -0.099 0.000 1.107 25 L CA 1.109 55.877 54.840 -0.119 0.000 0.783 25 L CB 0.001 41.929 42.059 -0.219 0.000 0.919 25 L HN -0.069 nan 8.230 nan 0.000 0.442 26 V N -0.362 119.506 119.914 -0.077 0.000 2.283 26 V HA -0.215 3.905 4.120 -0.000 0.000 0.243 26 V C 2.220 178.295 176.094 -0.031 0.000 1.039 26 V CA 1.899 64.167 62.300 -0.053 0.000 1.016 26 V CB -0.631 31.169 31.823 -0.038 0.000 0.650 26 V HN 0.409 nan 8.190 nan 0.000 0.449 27 D N -0.454 119.932 120.400 -0.023 0.000 2.097 27 D HA -0.215 4.425 4.640 -0.000 0.000 0.195 27 D C 2.040 178.335 176.300 -0.008 0.000 0.989 27 D CA 1.587 55.582 54.000 -0.009 0.000 0.827 27 D CB -0.198 40.599 40.800 -0.005 0.000 0.966 27 D HN 0.356 nan 8.370 nan 0.000 0.456 28 M N 0.114 119.702 119.600 -0.020 0.000 2.296 28 M HA -0.122 4.358 4.480 -0.000 0.000 0.265 28 M C 1.819 178.102 176.300 -0.028 0.000 1.064 28 M CA 0.713 56.001 55.300 -0.020 0.000 1.109 28 M CB 0.177 32.760 32.600 -0.029 0.000 1.396 28 M HN -0.056 nan 8.290 nan 0.000 0.430 29 L N -0.050 121.142 121.223 -0.050 0.000 2.240 29 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 29 L C 1.962 178.849 176.870 0.029 0.000 1.106 29 L CA 1.598 56.388 54.840 -0.084 0.000 0.793 29 L CB -0.387 41.592 42.059 -0.134 0.000 0.927 29 L HN 0.159 nan 8.230 nan 0.000 0.446 30 K N -0.550 119.873 120.400 0.037 0.000 2.031 30 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 30 K C 1.844 178.490 176.600 0.076 0.000 1.049 30 K CA 1.533 57.859 56.287 0.067 0.000 0.939 30 K CB -0.102 32.419 32.500 0.034 0.000 0.717 30 K HN 0.537 nan 8.250 nan 0.000 0.438 31 Q N 0.508 120.339 119.800 0.052 0.000 2.508 31 Q HA -0.123 4.217 4.340 -0.000 0.000 0.214 31 Q C 0.055 176.098 176.000 0.073 0.000 0.979 31 Q CA 1.378 57.210 55.803 0.048 0.000 0.911 31 Q CB -0.002 28.753 28.738 0.029 0.000 0.969 31 Q HN 0.144 nan 8.270 nan 0.000 0.504 32 D N 0.320 120.797 120.400 0.128 0.000 2.342 32 D HA 0.180 4.820 4.640 -0.000 0.000 0.221 32 D C 0.440 176.896 176.300 0.260 0.000 1.101 32 D CA 0.744 54.866 54.000 0.204 0.000 0.837 32 D CB 0.588 41.524 40.800 0.227 0.000 0.938 32 D HN 0.457 nan 8.370 nan 0.000 0.508 33 G N 0.480 109.366 108.800 0.144 0.000 2.160 33 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 33 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 33 G C -0.489 174.339 174.900 -0.120 0.000 1.022 33 G CA -0.385 44.710 45.100 -0.008 0.000 0.741 33 G HN 0.296 nan 8.290 nan 0.000 0.508 34 Y N 0.020 120.312 120.300 -0.013 0.000 2.328 34 Y HA 0.503 5.053 4.550 -0.000 0.000 0.336 34 Y C 0.779 176.670 175.900 -0.015 0.000 0.960 34 Y CA -1.072 57.019 58.100 -0.016 0.000 1.134 34 Y CB 1.456 39.906 38.460 -0.016 0.000 1.166 34 Y HN -0.003 nan 8.280 nan 0.000 0.464 35 K N 3.443 123.896 120.400 0.088 0.000 2.292 35 K HA 0.443 4.763 4.320 -0.000 0.000 0.290 35 K C -0.885 175.753 176.600 0.064 0.000 1.083 35 K CA -0.221 56.098 56.287 0.053 0.000 0.918 35 K CB 0.934 33.443 32.500 0.015 0.000 1.089 35 K HN 0.464 nan 8.250 nan 0.000 0.473 36 V N 2.213 122.159 119.914 0.054 0.000 3.147 36 V HA 0.519 4.639 4.120 -0.000 0.000 0.306 36 V C -0.958 175.146 176.094 0.017 0.000 1.209 36 V CA -0.419 61.903 62.300 0.037 0.000 1.023 36 V CB 2.595 34.440 31.823 0.038 0.000 1.059 36 V HN 0.903 nan 8.190 nan 0.000 0.435 37 T N 0.859 115.418 114.554 0.008 0.000 2.916 37 T HA 0.449 4.799 4.350 -0.000 0.000 0.292 37 T C 0.568 175.264 174.700 -0.007 0.000 1.064 37 T CA -0.374 61.727 62.100 0.001 0.000 1.011 37 T CB 1.907 70.777 68.868 0.002 0.000 1.152 37 T HN 0.694 nan 8.240 nan 0.000 0.510 38 Q N 0.368 120.163 119.800 -0.009 0.000 2.112 38 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 38 Q C 2.579 178.569 176.000 -0.016 0.000 0.987 38 Q CA 1.840 57.634 55.803 -0.016 0.000 0.858 38 Q CB -0.669 28.062 28.738 -0.010 0.000 0.905 38 Q HN 0.870 nan 8.270 nan 0.000 0.420 39 A N 1.311 124.126 122.820 -0.008 0.000 1.865 39 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 39 A C 2.412 179.992 177.584 -0.007 0.000 1.191 39 A CA 2.268 54.301 52.037 -0.006 0.000 0.623 39 A CB -1.306 17.692 19.000 -0.002 0.000 0.826 39 A HN 0.573 nan 8.150 nan 0.000 0.444 40 T N -1.769 112.783 114.554 -0.004 0.000 2.720 40 T HA -0.146 4.203 4.350 -0.000 0.000 0.268 40 T C 1.698 176.395 174.700 -0.005 0.000 1.037 40 T CA 1.626 63.727 62.100 0.002 0.000 1.144 40 T CB -0.942 67.931 68.868 0.009 0.000 0.864 40 T HN 0.096 nan 8.240 nan 0.000 0.444 41 V N 2.806 122.707 119.914 -0.023 0.000 2.427 41 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 41 V C 3.112 179.166 176.094 -0.067 0.000 1.051 41 V CA 1.921 64.190 62.300 -0.052 0.000 1.048 41 V CB -1.032 30.745 31.823 -0.077 0.000 0.666 41 V HN 0.792 nan 8.190 nan 0.000 0.456 42 S N 0.162 115.833 115.700 -0.049 0.000 2.469 42 S HA -0.164 4.306 4.470 -0.000 0.000 0.238 42 S C 1.959 176.536 174.600 -0.038 0.000 0.998 42 S CA 1.088 59.262 58.200 -0.042 0.000 0.957 42 S CB -0.371 62.816 63.200 -0.020 0.000 0.764 42 S HN 0.620 nan 8.310 nan 0.000 0.514 43 R N 0.997 121.479 120.500 -0.030 0.000 2.090 43 R HA 0.090 4.430 4.340 -0.000 0.000 0.219 43 R C 1.693 177.964 176.300 -0.048 0.000 1.100 43 R CA 1.156 57.241 56.100 -0.025 0.000 0.991 43 R CB -0.290 30.011 30.300 0.002 0.000 0.893 43 R HN 0.430 nan 8.270 nan 0.000 0.443 44 D N 1.271 121.649 120.400 -0.037 0.000 2.097 44 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 44 D C 1.956 178.132 176.300 -0.207 0.000 0.989 44 D CA 1.172 55.110 54.000 -0.104 0.000 0.827 44 D CB -0.197 40.587 40.800 -0.028 0.000 0.966 44 D HN 0.192 nan 8.370 nan 0.000 0.456 45 I N 0.791 121.270 120.570 -0.152 0.000 2.248 45 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 45 I C 2.467 178.514 176.117 -0.116 0.000 1.107 45 I CA 1.156 62.374 61.300 -0.136 0.000 1.373 45 I CB -0.174 37.757 38.000 -0.115 0.000 1.055 45 I HN -0.033 nan 8.210 nan 0.000 0.418 46 K N 0.876 121.204 120.400 -0.120 0.000 2.211 46 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 46 K C 1.884 178.313 176.600 -0.285 0.000 1.052 46 K CA 0.755 56.963 56.287 -0.132 0.000 0.973 46 K CB 0.186 32.642 32.500 -0.073 0.000 0.766 46 K HN 0.288 nan 8.250 nan 0.000 0.466 47 E N 0.481 120.510 120.200 -0.286 0.000 2.107 47 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 47 E C 1.536 177.825 176.600 -0.518 0.000 0.982 47 E CA 0.777 56.959 56.400 -0.364 0.000 0.809 47 E CB 0.147 29.718 29.700 -0.214 0.000 0.756 47 E HN 0.268 nan 8.360 nan 0.000 0.459 48 L N 0.425 121.389 121.223 -0.431 0.000 2.591 48 L HA 0.044 4.384 4.340 -0.000 0.000 0.228 48 L C -0.108 176.674 176.870 -0.147 0.000 1.133 48 L CA -0.003 54.655 54.840 -0.304 0.000 0.880 48 L CB -0.302 41.583 42.059 -0.289 0.000 1.033 48 L HN 0.269 nan 8.230 nan 0.000 0.450 49 H N -1.222 117.792 119.070 -0.093 0.000 2.791 49 H HA -0.149 4.407 4.556 -0.000 0.000 0.302 49 H C 0.194 175.456 175.328 -0.109 0.000 1.198 49 H CA 0.075 56.075 56.048 -0.079 0.000 1.145 49 H CB -1.566 28.156 29.762 -0.067 0.000 1.385 49 H HN 0.112 nan 8.280 nan 0.000 0.409 50 L N 0.772 121.984 121.223 -0.019 0.000 2.485 50 L HA 0.149 4.489 4.340 -0.000 0.000 0.275 50 L C 1.158 178.012 176.870 -0.026 0.000 1.207 50 L CA 0.358 55.195 54.840 -0.004 0.000 0.855 50 L CB 0.872 42.970 42.059 0.066 0.000 1.114 50 L HN 0.238 nan 8.230 nan 0.000 0.485 51 V N 0.374 120.208 119.914 -0.134 0.000 3.181 51 V HA 0.704 4.824 4.120 -0.000 0.000 0.314 51 V C -0.565 175.418 176.094 -0.186 0.000 1.173 51 V CA -1.122 61.026 62.300 -0.254 0.000 1.052 51 V CB 2.188 33.557 31.823 -0.757 0.000 1.123 51 V HN 0.601 nan 8.190 nan 0.000 0.454 52 K N 1.582 121.895 120.400 -0.144 0.000 2.450 52 K HA 0.686 5.006 4.320 -0.000 0.000 0.257 52 K C -0.998 175.655 176.600 0.089 0.000 0.953 52 K CA -0.394 55.830 56.287 -0.105 0.000 0.844 52 K CB 1.996 34.411 32.500 -0.143 0.000 1.103 52 K HN 0.962 nan 8.250 nan 0.000 0.429 53 V N 0.385 120.277 119.914 -0.037 0.000 2.960 53 V HA 0.653 4.773 4.120 -0.000 0.000 0.315 53 V C -2.793 173.000 176.094 -0.502 0.000 1.087 53 V CA -2.842 59.360 62.300 -0.163 0.000 0.982 53 V CB 1.811 33.586 31.823 -0.081 0.000 1.039 53 V HN 0.448 nan 8.190 nan 0.000 0.437 54 P HA 0.491 nan 4.420 nan 0.000 0.276 54 P C -0.404 176.700 177.300 -0.327 0.000 1.261 54 P CA -0.007 62.638 63.100 -0.758 0.000 0.800 54 P CB 0.770 32.094 31.700 -0.627 0.000 1.066 55 T N -3.110 111.310 114.554 -0.224 0.000 2.864 55 T HA 0.343 4.693 4.350 -0.000 0.000 0.289 55 T C 0.956 175.609 174.700 -0.079 0.000 1.082 55 T CA -0.737 61.294 62.100 -0.115 0.000 1.009 55 T CB 0.679 69.504 68.868 -0.072 0.000 1.234 55 T HN 0.120 nan 8.240 nan 0.000 0.526 56 N N 0.935 119.606 118.700 -0.049 0.000 2.166 56 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 56 N C 1.640 177.138 175.510 -0.021 0.000 1.019 56 N CA 1.468 54.499 53.050 -0.032 0.000 0.856 56 N CB -0.732 37.742 38.487 -0.022 0.000 0.993 56 N HN 0.770 nan 8.380 nan 0.000 0.426 57 N N 0.235 118.925 118.700 -0.017 0.000 2.272 57 N HA -0.132 4.607 4.740 -0.000 0.000 0.185 57 N C 1.131 176.644 175.510 0.005 0.000 1.014 57 N CA 1.916 54.964 53.050 -0.003 0.000 0.870 57 N CB -0.123 38.366 38.487 0.003 0.000 0.975 57 N HN 0.332 nan 8.380 nan 0.000 0.433 58 G N -1.667 107.130 108.800 -0.006 0.000 2.218 58 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 58 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 58 G C 0.215 175.153 174.900 0.063 0.000 0.994 58 G CA 0.410 45.520 45.100 0.016 0.000 0.637 58 G HN 0.745 nan 8.290 nan 0.000 0.505 59 S N -0.423 115.311 115.700 0.056 0.000 2.661 59 S HA 0.735 5.205 4.470 -0.000 0.000 0.265 59 S C -0.331 174.341 174.600 0.120 0.000 1.225 59 S CA -0.437 57.845 58.200 0.138 0.000 0.986 59 S CB 1.285 64.536 63.200 0.085 0.000 1.008 59 S HN 0.452 nan 8.310 nan 0.000 0.565 60 Y N 0.746 121.026 120.300 -0.033 0.000 2.364 60 Y HA 0.547 5.097 4.550 0.000 0.000 0.340 60 Y C 0.316 176.171 175.900 -0.076 0.000 0.975 60 Y CA -0.881 57.182 58.100 -0.062 0.000 1.089 60 Y CB 1.816 40.221 38.460 -0.093 0.000 1.192 60 Y HN 0.801 nan 8.280 nan 0.000 0.454 61 K N 1.265 121.669 120.400 0.007 0.000 2.385 61 K HA 0.590 4.910 4.320 -0.000 0.000 0.248 61 K C -1.655 174.925 176.600 -0.033 0.000 0.955 61 K CA -0.997 55.301 56.287 0.018 0.000 0.816 61 K CB 1.626 34.143 32.500 0.027 0.000 1.250 61 K HN 0.415 nan 8.250 nan 0.000 0.434 62 Y N 0.486 120.791 120.300 0.009 0.000 2.326 62 Y HA 0.318 4.868 4.550 -0.000 0.000 0.333 62 Y C 0.813 176.689 175.900 -0.040 0.000 1.240 62 Y CA 0.748 58.838 58.100 -0.017 0.000 1.365 62 Y CB 1.608 40.051 38.460 -0.028 0.000 1.289 62 Y HN 0.786 nan 8.280 nan 0.000 0.548 63 S N 1.005 116.755 115.700 0.083 0.000 2.611 63 S HA 0.522 4.992 4.470 -0.000 0.000 0.268 63 S C -1.404 173.173 174.600 -0.039 0.000 1.156 63 S CA -0.902 57.303 58.200 0.008 0.000 0.817 63 S CB 0.391 63.576 63.200 -0.025 0.000 1.122 63 S HN 0.558 nan 8.310 nan 0.000 0.466 64 L N 2.394 123.590 121.223 -0.045 0.000 2.464 64 L HA 0.300 4.640 4.340 -0.000 0.000 0.264 64 L C -1.486 175.318 176.870 -0.111 0.000 1.199 64 L CA -1.617 53.186 54.840 -0.061 0.000 0.818 64 L CB 0.325 42.363 42.059 -0.034 0.000 1.102 64 L HN 0.564 nan 8.230 nan 0.000 0.473 65 P HA -0.175 nan 4.420 nan 0.000 0.215 65 P C 1.101 178.376 177.300 -0.042 0.000 1.153 65 P CA 1.343 64.345 63.100 -0.164 0.000 0.853 65 P CB 0.142 31.789 31.700 -0.088 0.000 0.788 66 A N -0.675 122.137 122.820 -0.013 0.000 2.259 66 A HA -0.143 4.177 4.320 -0.000 0.000 0.212 66 A C 1.128 178.725 177.584 0.022 0.000 1.178 66 A CA 0.595 52.641 52.037 0.015 0.000 0.734 66 A CB -1.434 17.569 19.000 0.005 0.000 0.774 66 A HN 0.113 nan 8.150 nan 0.000 0.481 67 D N 0.422 120.828 120.400 0.011 0.000 2.412 67 D HA 0.016 4.656 4.640 -0.000 0.000 0.257 67 D C 0.996 177.332 176.300 0.060 0.000 1.217 67 D CA 0.000 54.011 54.000 0.018 0.000 0.897 67 D CB 0.607 41.404 40.800 -0.006 0.000 1.132 67 D HN 0.290 nan 8.370 nan 0.000 0.493 68 Q N 4.117 123.934 119.800 0.029 0.000 2.133 68 Q HA -0.237 4.103 4.340 -0.000 0.000 0.208 68 Q C 1.765 177.780 176.000 0.026 0.000 0.991 68 Q CA 1.467 57.281 55.803 0.018 0.000 0.867 68 Q CB -0.376 28.355 28.738 -0.012 0.000 0.911 68 Q HN 0.592 nan 8.270 nan 0.000 0.417 69 R N -0.520 119.996 120.500 0.027 0.000 2.293 69 R HA -0.086 4.253 4.340 -0.000 0.000 0.219 69 R C 1.821 178.177 176.300 0.094 0.000 1.091 69 R CA 0.602 56.715 56.100 0.021 0.000 1.004 69 R CB -0.316 29.977 30.300 -0.012 0.000 0.865 69 R HN 0.132 nan 8.270 nan 0.000 0.469 70 F N 1.487 121.409 119.950 -0.046 0.000 2.017 70 F HA -0.003 4.524 4.527 -0.000 0.000 0.289 70 F C 0.517 176.301 175.800 -0.027 0.000 1.233 70 F CA 0.953 58.935 58.000 -0.030 0.000 1.140 70 F CB -0.168 38.820 39.000 -0.020 0.000 0.987 70 F HN -0.184 nan 8.300 nan 0.000 0.489 71 N N 0.914 119.411 118.700 -0.339 0.000 3.112 71 N HA 0.271 5.011 4.740 -0.000 0.000 0.270 71 N C -2.216 173.189 175.510 -0.174 0.000 1.385 71 N CA -1.726 51.074 53.050 -0.417 0.000 0.986 71 N CB 0.943 39.090 38.487 -0.566 0.000 1.261 71 N HN 0.023 nan 8.380 nan 0.000 0.495 72 P HA -0.153 nan 4.420 nan 0.000 0.213 72 P C 1.551 178.769 177.300 -0.136 0.000 1.170 72 P CA 0.522 63.544 63.100 -0.130 0.000 0.898 72 P CB 0.436 32.041 31.700 -0.159 0.000 0.787 73 L N -0.015 121.127 121.223 -0.135 0.000 1.989 73 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 73 L C 2.420 179.252 176.870 -0.063 0.000 1.071 73 L CA 2.550 57.335 54.840 -0.091 0.000 0.749 73 L CB -1.665 40.370 42.059 -0.041 0.000 0.890 73 L HN 0.018 nan 8.230 nan 0.000 0.431 74 S N -1.021 114.632 115.700 -0.078 0.000 2.353 74 S HA -0.264 4.206 4.470 -0.000 0.000 0.222 74 S C 2.025 176.598 174.600 -0.046 0.000 1.035 74 S CA 1.408 59.571 58.200 -0.062 0.000 1.025 74 S CB -0.689 62.458 63.200 -0.089 0.000 0.902 74 S HN 0.484 nan 8.310 nan 0.000 0.440 75 K N 0.770 121.138 120.400 -0.053 0.000 2.032 75 K HA -0.042 4.278 4.320 -0.000 0.000 0.209 75 K C 2.215 178.802 176.600 -0.023 0.000 1.048 75 K CA 1.442 57.713 56.287 -0.027 0.000 0.927 75 K CB -0.581 31.908 32.500 -0.019 0.000 0.712 75 K HN 0.316 nan 8.250 nan 0.000 0.441 76 L N 2.080 123.279 121.223 -0.040 0.000 2.042 76 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 76 L C 2.304 179.173 176.870 -0.002 0.000 1.076 76 L CA 1.828 56.649 54.840 -0.031 0.000 0.749 76 L CB -0.412 41.605 42.059 -0.070 0.000 0.893 76 L HN 0.075 nan 8.230 nan 0.000 0.432 77 K N -0.663 119.734 120.400 -0.004 0.000 2.001 77 K HA -0.281 4.039 4.320 -0.000 0.000 0.214 77 K C 2.318 178.923 176.600 0.009 0.000 1.050 77 K CA 2.435 58.726 56.287 0.006 0.000 0.934 77 K CB -0.208 32.292 32.500 0.000 0.000 0.718 77 K HN 0.351 nan 8.250 nan 0.000 0.443 78 R N 0.443 120.945 120.500 0.004 0.000 2.091 78 R HA -0.052 4.288 4.340 -0.000 0.000 0.238 78 R C 2.430 178.743 176.300 0.020 0.000 1.136 78 R CA 1.942 58.047 56.100 0.008 0.000 0.959 78 R CB -1.703 28.599 30.300 0.003 0.000 0.856 78 R HN 0.555 nan 8.270 nan 0.000 0.437 79 A N 0.841 123.674 122.820 0.021 0.000 1.883 79 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 79 A C 2.536 180.156 177.584 0.059 0.000 1.186 79 A CA 1.555 53.611 52.037 0.031 0.000 0.624 79 A CB -0.406 18.607 19.000 0.021 0.000 0.822 79 A HN 0.475 nan 8.150 nan 0.000 0.444 80 L N -1.679 119.589 121.223 0.075 0.000 2.046 80 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 80 L C 2.855 179.807 176.870 0.136 0.000 1.077 80 L CA 1.675 56.600 54.840 0.142 0.000 0.747 80 L CB -0.363 41.776 42.059 0.133 0.000 0.896 80 L HN 0.477 nan 8.230 nan 0.000 0.432 81 M N -0.457 119.180 119.600 0.062 0.000 2.149 81 M HA -0.259 4.221 4.480 -0.000 0.000 0.261 81 M C 1.492 177.829 176.300 0.061 0.000 1.064 81 M CA 1.799 57.122 55.300 0.039 0.000 1.102 81 M CB -0.095 32.512 32.600 0.013 0.000 1.369 81 M HN 0.230 nan 8.290 nan 0.000 0.408 82 D N -0.826 119.610 120.400 0.060 0.000 2.240 82 D HA 0.071 4.711 4.640 -0.000 0.000 0.206 82 D C 1.476 177.815 176.300 0.065 0.000 0.963 82 D CA 1.290 55.321 54.000 0.052 0.000 0.863 82 D CB 0.166 40.987 40.800 0.034 0.000 0.973 82 D HN 0.401 nan 8.370 nan 0.000 0.501 83 A N -0.080 122.789 122.820 0.082 0.000 2.324 83 A HA 0.138 4.458 4.320 -0.000 0.000 0.220 83 A C 0.519 178.156 177.584 0.089 0.000 1.209 83 A CA -0.514 51.563 52.037 0.067 0.000 0.918 83 A CB -0.229 18.794 19.000 0.038 0.000 0.959 83 A HN 0.094 nan 8.150 nan 0.000 0.507 84 F N 0.680 120.634 119.950 0.006 0.000 2.602 84 F HA 0.195 4.722 4.527 0.000 0.000 0.385 84 F C 1.033 176.837 175.800 0.007 0.000 1.063 84 F CA 0.717 58.722 58.000 0.008 0.000 1.233 84 F CB 0.885 39.892 39.000 0.011 0.000 1.067 84 F HN -0.074 nan 8.300 nan 0.000 0.564 85 V N 4.590 124.229 119.914 -0.458 0.000 2.948 85 V HA 0.159 4.279 4.120 -0.000 0.000 0.234 85 V C -0.284 175.615 176.094 -0.324 0.000 1.205 85 V CA 0.872 63.030 62.300 -0.236 0.000 1.234 85 V CB 0.137 31.853 31.823 -0.178 0.000 1.020 85 V HN 0.788 nan 8.190 nan 0.000 0.491 86 K N -0.284 119.707 120.400 -0.681 0.000 2.597 86 K HA 0.618 4.938 4.320 -0.000 0.000 0.282 86 K C -1.597 174.740 176.600 -0.438 0.000 0.975 86 K CA -0.623 55.434 56.287 -0.384 0.000 0.867 86 K CB 2.631 35.053 32.500 -0.130 0.000 1.465 86 K HN 0.126 nan 8.250 nan 0.000 0.417 87 I N 0.410 120.939 120.570 -0.068 0.000 2.969 87 I HA 0.551 4.721 4.170 -0.000 0.000 0.307 87 I C -2.021 174.131 176.117 0.057 0.000 1.149 87 I CA -0.446 60.871 61.300 0.027 0.000 1.008 87 I CB 2.496 40.652 38.000 0.259 0.000 1.232 87 I HN 0.936 nan 8.210 nan 0.000 0.435 88 D N 2.615 123.040 120.400 0.042 0.000 2.706 88 D HA 0.571 5.211 4.640 -0.000 0.000 0.225 88 D C -1.656 174.664 176.300 0.033 0.000 1.241 88 D CA 0.004 54.025 54.000 0.035 0.000 0.784 88 D CB 2.227 43.037 40.800 0.016 0.000 1.521 88 D HN 0.631 nan 8.370 nan 0.000 0.461 89 S N 0.606 116.322 115.700 0.028 0.000 2.618 89 S HA 1.030 5.500 4.470 -0.000 0.000 0.277 89 S C -0.951 173.656 174.600 0.012 0.000 1.138 89 S CA -0.467 57.746 58.200 0.023 0.000 0.844 89 S CB 1.785 65.000 63.200 0.025 0.000 1.127 89 S HN 0.809 nan 8.310 nan 0.000 0.474 90 A N 1.017 123.842 122.820 0.008 0.000 2.524 90 A HA 0.855 5.175 4.320 -0.000 0.000 0.289 90 A C 1.119 178.686 177.584 -0.028 0.000 1.248 90 A CA -0.150 51.885 52.037 -0.002 0.000 0.712 90 A CB 0.273 19.280 19.000 0.013 0.000 1.312 90 A HN 1.907 nan 8.150 nan 0.000 0.441 91 S N 0.494 116.165 115.700 -0.049 0.000 2.433 91 S HA -0.331 4.139 4.470 -0.000 0.000 0.270 91 S C 1.012 175.451 174.600 -0.268 0.000 1.068 91 S CA 2.315 60.417 58.200 -0.164 0.000 1.375 91 S CB -1.028 62.113 63.200 -0.098 0.000 1.255 91 S HN 0.797 nan 8.310 nan 0.000 0.442 92 H N 0.767 119.844 119.070 0.011 0.000 2.592 92 H HA 0.522 5.078 4.556 0.000 0.000 0.279 92 H C -0.096 175.243 175.328 0.019 0.000 1.089 92 H CA 0.032 56.089 56.048 0.014 0.000 1.150 92 H CB 0.102 29.872 29.762 0.013 0.000 1.575 92 H HN 0.431 nan 8.280 nan 0.000 0.547 93 M N 1.183 120.843 119.600 0.100 0.000 2.446 93 M HA 0.422 4.902 4.480 -0.000 0.000 0.294 93 M C -1.031 175.299 176.300 0.050 0.000 1.158 93 M CA -0.525 54.820 55.300 0.076 0.000 0.899 93 M CB 3.428 36.068 32.600 0.067 0.000 1.687 93 M HN -0.095 nan 8.290 nan 0.000 0.455 94 I N 2.182 122.783 120.570 0.051 0.000 2.474 94 I HA 0.557 4.727 4.170 -0.000 0.000 0.294 94 I C -0.817 175.321 176.117 0.035 0.000 1.005 94 I CA -1.130 60.198 61.300 0.046 0.000 1.113 94 I CB 2.202 40.241 38.000 0.064 0.000 1.289 94 I HN 0.313 nan 8.210 nan 0.000 0.436 95 V N 6.662 126.589 119.914 0.023 0.000 2.384 95 V HA 0.411 4.531 4.120 -0.000 0.000 0.287 95 V C -0.570 175.514 176.094 -0.017 0.000 1.020 95 V CA -0.587 61.715 62.300 0.003 0.000 0.850 95 V CB 1.830 33.651 31.823 -0.004 0.000 0.987 95 V HN 0.398 nan 8.190 nan 0.000 0.436 96 L N 6.423 127.626 121.223 -0.034 0.000 2.349 96 L HA 0.658 4.998 4.340 -0.000 0.000 0.278 96 L C -0.359 176.430 176.870 -0.134 0.000 0.996 96 L CA -0.244 54.542 54.840 -0.091 0.000 0.825 96 L CB 1.501 43.534 42.059 -0.043 0.000 1.243 96 L HN 0.409 nan 8.230 nan 0.000 0.412 97 K N 2.972 123.243 120.400 -0.216 0.000 2.130 97 K HA 0.722 5.042 4.320 -0.000 0.000 0.268 97 K C -0.164 176.285 176.600 -0.250 0.000 0.983 97 K CA -0.363 55.811 56.287 -0.188 0.000 0.893 97 K CB 1.753 34.154 32.500 -0.164 0.000 1.066 97 K HN 0.805 nan 8.250 nan 0.000 0.450 98 T N -1.887 112.576 114.554 -0.151 0.000 2.838 98 T HA 0.465 4.814 4.350 -0.000 0.000 0.292 98 T C 0.156 174.815 174.700 -0.068 0.000 1.113 98 T CA -1.019 61.010 62.100 -0.119 0.000 1.008 98 T CB 0.919 69.746 68.868 -0.069 0.000 1.259 98 T HN 0.193 nan 8.240 nan 0.000 0.520 99 M N 1.666 121.243 119.600 -0.038 0.000 2.249 99 M HA 0.262 4.742 4.480 -0.000 0.000 0.340 99 M C -2.284 174.004 176.300 -0.020 0.000 1.166 99 M CA -2.150 53.138 55.300 -0.021 0.000 1.115 99 M CB -0.539 32.058 32.600 -0.004 0.000 1.606 99 M HN 0.472 nan 8.290 nan 0.000 0.448 100 P HA 0.067 nan 4.420 nan 0.000 0.263 100 P C 0.593 177.887 177.300 -0.010 0.000 1.175 100 P CA 0.968 64.059 63.100 -0.015 0.000 0.761 100 P CB 0.330 32.023 31.700 -0.012 0.000 0.794 101 G N 2.665 111.459 108.800 -0.010 0.000 2.160 101 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 101 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 101 G C 0.637 175.534 174.900 -0.005 0.000 1.022 101 G CA -0.163 44.933 45.100 -0.007 0.000 0.741 101 G HN 0.601 nan 8.290 nan 0.000 0.508 102 N N -0.931 117.764 118.700 -0.008 0.000 2.113 102 N HA 0.259 4.998 4.740 -0.000 0.000 0.223 102 N C 2.202 177.708 175.510 -0.008 0.000 1.310 102 N CA 0.707 53.754 53.050 -0.005 0.000 0.896 102 N CB 0.240 38.727 38.487 -0.001 0.000 1.097 102 N HN 0.483 nan 8.380 nan 0.000 0.507 103 A N 1.729 124.541 122.820 -0.013 0.000 1.841 103 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 103 A C 2.089 179.667 177.584 -0.011 0.000 1.199 103 A CA 1.670 53.698 52.037 -0.015 0.000 0.621 103 A CB -0.853 18.137 19.000 -0.018 0.000 0.835 103 A HN 0.298 nan 8.150 nan 0.000 0.445 104 Q N -0.656 119.138 119.800 -0.010 0.000 2.082 104 Q HA -0.275 4.065 4.340 -0.000 0.000 0.211 104 Q C 2.225 178.218 176.000 -0.011 0.000 1.002 104 Q CA 2.445 58.242 55.803 -0.010 0.000 0.868 104 Q CB -0.432 28.301 28.738 -0.008 0.000 0.931 104 Q HN 0.630 nan 8.270 nan 0.000 0.414 105 A N 0.829 123.644 122.820 -0.008 0.000 1.865 105 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 105 A C 1.981 179.557 177.584 -0.013 0.000 1.191 105 A CA 1.729 53.761 52.037 -0.008 0.000 0.623 105 A CB -0.777 18.221 19.000 -0.003 0.000 0.826 105 A HN 0.521 nan 8.150 nan 0.000 0.444 106 I N 0.030 120.594 120.570 -0.009 0.000 2.208 106 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 106 I C 2.668 178.771 176.117 -0.023 0.000 1.097 106 I CA 1.572 62.865 61.300 -0.011 0.000 1.363 106 I CB -2.093 35.909 38.000 0.004 0.000 1.051 106 I HN 0.367 nan 8.210 nan 0.000 0.413 107 G N 0.682 109.470 108.800 -0.020 0.000 2.421 107 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.216 107 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.216 107 G C 1.891 176.769 174.900 -0.037 0.000 1.171 107 G CA 1.023 46.108 45.100 -0.024 0.000 0.775 107 G HN 0.487 nan 8.290 nan 0.000 0.543 108 A N 0.591 123.392 122.820 -0.032 0.000 1.908 108 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 108 A C 2.456 180.007 177.584 -0.055 0.000 1.181 108 A CA 1.463 53.478 52.037 -0.036 0.000 0.627 108 A CB -0.413 18.572 19.000 -0.025 0.000 0.818 108 A HN 0.373 nan 8.150 nan 0.000 0.445 109 L N -1.341 119.845 121.223 -0.062 0.000 2.027 109 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 109 L C 2.821 179.600 176.870 -0.152 0.000 1.074 109 L CA 1.469 56.254 54.840 -0.092 0.000 0.745 109 L CB -0.530 41.481 42.059 -0.080 0.000 0.898 109 L HN 0.399 nan 8.230 nan 0.000 0.433 110 M N -0.591 118.921 119.600 -0.146 0.000 2.358 110 M HA -0.197 4.283 4.480 -0.000 0.000 0.264 110 M C 1.310 177.497 176.300 -0.189 0.000 1.064 110 M CA 1.307 56.483 55.300 -0.206 0.000 1.093 110 M CB -0.448 32.082 32.600 -0.116 0.000 1.401 110 M HN 0.226 nan 8.290 nan 0.000 0.440 111 D N 0.128 120.455 120.400 -0.120 0.000 2.317 111 D HA -0.026 4.614 4.640 -0.000 0.000 0.211 111 D C 1.024 177.262 176.300 -0.104 0.000 0.966 111 D CA 0.806 54.753 54.000 -0.088 0.000 0.876 111 D CB -0.124 40.644 40.800 -0.053 0.000 0.927 111 D HN 0.435 nan 8.370 nan 0.000 0.519 112 N N 0.424 119.042 118.700 -0.137 0.000 2.203 112 N HA 0.012 4.752 4.740 -0.000 0.000 0.207 112 N C 1.299 176.689 175.510 -0.199 0.000 1.130 112 N CA -0.130 52.842 53.050 -0.130 0.000 0.861 112 N CB 0.878 39.307 38.487 -0.096 0.000 1.005 112 N HN 0.059 nan 8.380 nan 0.000 0.507 113 L N 1.280 122.303 121.223 -0.334 0.000 2.465 113 L HA -0.021 4.319 4.340 -0.000 0.000 0.224 113 L C -0.040 176.548 176.870 -0.470 0.000 1.145 113 L CA 1.056 55.544 54.840 -0.587 0.000 0.834 113 L CB -0.721 40.639 42.059 -1.166 0.000 0.944 113 L HN 0.136 nan 8.230 nan 0.000 0.451 114 D N -1.571 118.700 120.400 -0.215 0.000 2.716 114 D HA -0.235 4.404 4.640 -0.000 0.000 0.239 114 D C -1.175 175.253 176.300 0.212 0.000 1.125 114 D CA 0.332 54.327 54.000 -0.009 0.000 0.681 114 D CB -0.800 40.010 40.800 0.018 0.000 1.070 114 D HN 0.137 nan 8.370 nan 0.000 0.432 115 W N 0.583 121.883 121.300 0.000 0.000 2.376 115 W HA 0.364 5.024 4.660 -0.000 0.000 0.312 115 W C 1.092 177.614 176.519 0.005 0.000 1.060 115 W CA -1.025 56.321 57.345 0.002 0.000 1.221 115 W CB 0.782 30.244 29.460 0.004 0.000 1.281 115 W HN -0.065 nan 8.180 nan 0.000 0.456 116 D N 1.371 121.894 120.400 0.204 0.000 2.178 116 D HA -0.211 4.429 4.640 -0.000 0.000 0.201 116 D C 1.539 177.899 176.300 0.100 0.000 0.980 116 D CA 1.647 55.715 54.000 0.113 0.000 0.842 116 D CB 0.231 41.071 40.800 0.066 0.000 0.948 116 D HN 0.382 nan 8.370 nan 0.000 0.472 117 E N 0.054 120.313 120.200 0.098 0.000 2.085 117 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 117 E C 0.558 177.225 176.600 0.111 0.000 0.994 117 E CA 0.622 57.068 56.400 0.076 0.000 0.801 117 E CB -0.138 29.581 29.700 0.031 0.000 0.743 117 E HN 0.337 nan 8.360 nan 0.000 0.453 118 M N 0.620 120.318 119.600 0.164 0.000 2.217 118 M HA 0.122 4.602 4.480 -0.000 0.000 0.352 118 M C 0.781 177.138 176.300 0.096 0.000 1.376 118 M CA 0.363 55.749 55.300 0.143 0.000 1.107 118 M CB 0.784 33.490 32.600 0.177 0.000 1.723 118 M HN 0.123 nan 8.290 nan 0.000 0.461 119 M N 1.336 120.980 119.600 0.073 0.000 2.534 119 M HA 0.265 4.745 4.480 -0.000 0.000 0.263 119 M C 0.842 177.163 176.300 0.036 0.000 1.152 119 M CA 0.192 55.521 55.300 0.048 0.000 1.145 119 M CB 0.512 33.135 32.600 0.038 0.000 1.333 119 M HN 0.908 nan 8.290 nan 0.000 0.477 120 G N 0.075 108.898 108.800 0.039 0.000 2.324 120 G HA2 0.333 4.293 3.960 -0.000 0.000 0.293 120 G HA3 0.333 4.293 3.960 -0.000 0.000 0.293 120 G C -1.336 173.579 174.900 0.025 0.000 1.297 120 G CA -0.371 44.743 45.100 0.024 0.000 0.853 120 G HN 0.139 nan 8.290 nan 0.000 0.535 121 T N -2.292 112.271 114.554 0.014 0.000 2.853 121 T HA 0.747 5.097 4.350 -0.000 0.000 0.311 121 T C -1.113 173.591 174.700 0.006 0.000 1.307 121 T CA -0.714 61.394 62.100 0.013 0.000 1.019 121 T CB 1.894 70.767 68.868 0.009 0.000 1.264 121 T HN 0.883 nan 8.240 nan 0.000 0.497 122 I N 1.258 121.831 120.570 0.006 0.000 2.478 122 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 122 I C -0.526 175.590 176.117 -0.001 0.000 1.042 122 I CA -0.754 60.547 61.300 0.001 0.000 1.067 122 I CB 1.712 39.713 38.000 0.002 0.000 1.233 122 I HN 0.762 nan 8.210 nan 0.000 0.431 123 C N 4.134 123.431 119.300 -0.004 0.000 2.529 123 C HA 0.892 5.352 4.460 -0.000 0.000 0.329 123 C C 0.989 175.974 174.990 -0.008 0.000 1.194 123 C CA -0.304 58.710 59.018 -0.007 0.000 1.779 123 C CB 1.123 28.858 27.740 -0.009 0.000 2.322 123 C HN 0.972 nan 8.230 nan 0.000 0.500 124 G N 0.103 108.897 108.800 -0.011 0.000 3.135 124 G HA2 0.277 4.237 3.960 -0.000 0.000 0.159 124 G HA3 0.277 4.237 3.960 -0.000 0.000 0.159 124 G C 0.421 175.314 174.900 -0.013 0.000 1.244 124 G CA 0.178 45.271 45.100 -0.011 0.000 0.965 124 G HN 0.690 nan 8.290 nan 0.000 0.599 125 D N -0.832 119.559 120.400 -0.013 0.000 2.277 125 D HA -0.041 4.599 4.640 -0.000 0.000 0.209 125 D C 0.697 176.986 176.300 -0.018 0.000 0.970 125 D CA 1.459 55.451 54.000 -0.013 0.000 0.874 125 D CB 0.344 41.137 40.800 -0.012 0.000 0.982 125 D HN 0.334 nan 8.370 nan 0.000 0.504 126 D N -0.993 119.393 120.400 -0.023 0.000 2.516 126 D HA 0.069 4.709 4.640 -0.000 0.000 0.241 126 D C -0.349 175.924 176.300 -0.044 0.000 1.246 126 D CA -0.117 53.863 54.000 -0.033 0.000 0.808 126 D CB 0.260 41.040 40.800 -0.034 0.000 1.147 126 D HN -0.154 nan 8.370 nan 0.000 0.527 127 T N 0.663 115.196 114.554 -0.035 0.000 2.893 127 T HA 0.671 5.021 4.350 -0.000 0.000 0.291 127 T C -0.372 174.312 174.700 -0.026 0.000 1.028 127 T CA -0.535 61.543 62.100 -0.037 0.000 0.995 127 T CB 2.063 70.914 68.868 -0.030 0.000 1.051 127 T HN 0.010 nan 8.240 nan 0.000 0.470 128 I N 2.346 122.901 120.570 -0.025 0.000 2.534 128 I HA 0.401 4.570 4.170 -0.000 0.000 0.288 128 I C -0.995 175.122 176.117 -0.000 0.000 1.077 128 I CA -0.789 60.505 61.300 -0.010 0.000 1.051 128 I CB 2.172 40.168 38.000 -0.006 0.000 1.234 128 I HN 0.303 nan 8.210 nan 0.000 0.425 129 L N 7.343 128.570 121.223 0.006 0.000 2.265 129 L HA 0.575 4.915 4.340 -0.000 0.000 0.289 129 L C -0.811 176.075 176.870 0.027 0.000 1.033 129 L CA -0.557 54.292 54.840 0.015 0.000 0.814 129 L CB 0.973 43.040 42.059 0.013 0.000 1.203 129 L HN 0.544 nan 8.230 nan 0.000 0.423 130 I N 6.243 126.837 120.570 0.040 0.000 2.330 130 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 130 I C -0.172 175.983 176.117 0.064 0.000 1.001 130 I CA -0.379 60.955 61.300 0.056 0.000 1.193 130 I CB 1.556 39.601 38.000 0.075 0.000 1.345 130 I HN 0.462 nan 8.210 nan 0.000 0.461 131 I N 5.782 126.390 120.570 0.063 0.000 2.315 131 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 131 I C -0.221 175.948 176.117 0.088 0.000 1.006 131 I CA -0.243 61.099 61.300 0.071 0.000 1.265 131 I CB 1.104 39.133 38.000 0.047 0.000 1.387 131 I HN 0.564 nan 8.210 nan 0.000 0.475 132 C N 5.163 124.533 119.300 0.115 0.000 2.470 132 C HA 0.365 4.825 4.460 -0.000 0.000 0.341 132 C C 1.941 177.032 174.990 0.167 0.000 1.190 132 C CA -0.564 58.527 59.018 0.122 0.000 1.904 132 C CB 1.921 29.721 27.740 0.099 0.000 2.354 132 C HN 0.878 nan 8.230 nan 0.000 0.509 133 R N 0.477 121.056 120.500 0.133 0.000 2.075 133 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 133 R C 0.872 177.329 176.300 0.260 0.000 1.140 133 R CA 2.065 58.246 56.100 0.135 0.000 0.928 133 R CB -0.137 30.212 30.300 0.081 0.000 0.834 133 R HN 0.942 nan 8.270 nan 0.000 0.429 134 T N -4.214 110.448 114.554 0.180 0.000 2.916 134 T HA 0.374 4.724 4.350 -0.000 0.000 0.292 134 T C -2.332 172.295 174.700 -0.121 0.000 1.064 134 T CA -2.039 60.127 62.100 0.111 0.000 1.011 134 T CB 2.200 71.102 68.868 0.056 0.000 1.152 134 T HN -0.154 nan 8.240 nan 0.000 0.510 135 P HA -0.040 nan 4.420 nan 0.000 0.216 135 P C 1.026 178.246 177.300 -0.133 0.000 1.150 135 P CA 1.058 63.981 63.100 -0.294 0.000 0.837 135 P CB 0.079 31.613 31.700 -0.278 0.000 0.786 136 E N -0.710 119.436 120.200 -0.090 0.000 2.106 136 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 136 E C 1.627 178.195 176.600 -0.053 0.000 0.984 136 E CA 1.075 57.440 56.400 -0.060 0.000 0.806 136 E CB -0.933 28.740 29.700 -0.044 0.000 0.750 136 E HN 0.251 nan 8.360 nan 0.000 0.458 137 D N -0.469 119.906 120.400 -0.042 0.000 2.224 137 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 137 D C 1.556 177.840 176.300 -0.026 0.000 0.965 137 D CA 1.021 55.002 54.000 -0.032 0.000 0.852 137 D CB -0.152 40.648 40.800 0.000 0.000 0.947 137 D HN 0.146 nan 8.370 nan 0.000 0.494 138 T N 0.339 114.876 114.554 -0.028 0.000 2.770 138 T HA -0.138 4.212 4.350 -0.000 0.000 0.263 138 T C 1.793 176.483 174.700 -0.017 0.000 1.039 138 T CA 1.121 63.214 62.100 -0.012 0.000 1.142 138 T CB -0.088 68.761 68.868 -0.032 0.000 0.868 138 T HN 0.042 nan 8.240 nan 0.000 0.435 139 E N 1.152 121.330 120.200 -0.036 0.000 2.160 139 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 139 E C 2.189 178.765 176.600 -0.040 0.000 0.991 139 E CA 1.475 57.856 56.400 -0.032 0.000 0.810 139 E CB -0.840 28.837 29.700 -0.040 0.000 0.742 139 E HN 0.466 nan 8.360 nan 0.000 0.466 140 G N -0.191 108.574 108.800 -0.058 0.000 2.414 140 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.215 140 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.215 140 G C 1.714 176.548 174.900 -0.109 0.000 1.188 140 G CA 0.914 45.959 45.100 -0.091 0.000 0.783 140 G HN 0.247 nan 8.290 nan 0.000 0.537 141 V N 1.140 121.001 119.914 -0.089 0.000 2.392 141 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 141 V C 2.666 178.775 176.094 0.025 0.000 1.059 141 V CA 2.315 64.583 62.300 -0.054 0.000 1.051 141 V CB -0.460 31.400 31.823 0.063 0.000 0.658 141 V HN 0.462 nan 8.190 nan 0.000 0.455 142 K N 0.367 120.783 120.400 0.026 0.000 2.009 142 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 142 K C 2.072 178.690 176.600 0.030 0.000 1.049 142 K CA 1.945 58.262 56.287 0.050 0.000 0.929 142 K CB -0.224 32.299 32.500 0.038 0.000 0.714 142 K HN 0.465 nan 8.250 nan 0.000 0.440 143 N N 0.813 119.508 118.700 -0.009 0.000 2.166 143 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 143 N C 1.898 177.389 175.510 -0.033 0.000 1.019 143 N CA 0.992 54.027 53.050 -0.026 0.000 0.856 143 N CB -0.268 38.193 38.487 -0.043 0.000 0.993 143 N HN 0.271 nan 8.380 nan 0.000 0.426 144 R N 0.916 121.386 120.500 -0.051 0.000 2.091 144 R HA -0.013 4.327 4.340 -0.000 0.000 0.238 144 R C 2.172 178.500 176.300 0.047 0.000 1.136 144 R CA 0.920 56.989 56.100 -0.051 0.000 0.959 144 R CB -0.131 30.051 30.300 -0.197 0.000 0.856 144 R HN 0.180 nan 8.270 nan 0.000 0.437 145 L N 0.130 121.406 121.223 0.089 0.000 2.156 145 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 145 L C 2.234 179.097 176.870 -0.013 0.000 1.095 145 L CA 0.749 55.656 54.840 0.112 0.000 0.770 145 L CB -0.189 41.977 42.059 0.178 0.000 0.914 145 L HN 0.247 nan 8.230 nan 0.000 0.439 146 L N -0.519 120.676 121.223 -0.047 0.000 2.156 146 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 146 L C 2.136 178.926 176.870 -0.133 0.000 1.095 146 L CA 1.038 55.788 54.840 -0.148 0.000 0.770 146 L CB -0.272 41.736 42.059 -0.086 0.000 0.914 146 L HN 0.278 nan 8.230 nan 0.000 0.439 147 E N -0.168 119.989 120.200 -0.071 0.000 2.482 147 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 147 E C 2.112 178.683 176.600 -0.049 0.000 1.047 147 E CA 0.323 56.689 56.400 -0.057 0.000 0.869 147 E CB 0.182 29.858 29.700 -0.039 0.000 0.836 147 E HN 0.506 nan 8.360 nan 0.000 0.520 148 L N 0.677 121.872 121.223 -0.048 0.000 2.209 148 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 148 L C 1.004 177.838 176.870 -0.060 0.000 1.094 148 L CA 0.025 54.848 54.840 -0.028 0.000 0.790 148 L CB -0.159 41.908 42.059 0.014 0.000 0.932 148 L HN 0.157 nan 8.230 nan 0.000 0.447 149 L N 0.000 121.147 121.223 -0.126 0.000 2.949 149 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 149 L CA 0.000 54.757 54.840 -0.138 0.000 0.813 149 L CB 0.000 41.893 42.059 -0.277 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502