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 1jke_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIALIQRVTR ASVTVEGEVT GEIGAGLLVL LGVEKDDDEQ KANRLCERVL DATA SEQUENCE GYRIFSDAEG KMNLNVQQAG GSVLVVSQFT LAADTERGMR PSFSKGASPD DATA SEQUENCE RAEALYDYFV ERCRQQEMNT QTGRFAADMQ VSLVNDGPVT FWLQV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.244 176.300 -0.093 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 I N 2.780 123.239 120.570 -0.185 0.000 2.474 2 I HA 0.793 4.963 4.170 -0.000 0.000 0.294 2 I C -0.345 175.509 176.117 -0.438 0.000 1.005 2 I CA -0.750 60.322 61.300 -0.379 0.000 1.113 2 I CB 2.153 39.839 38.000 -0.523 0.000 1.289 2 I HN 0.729 nan 8.210 nan 0.000 0.436 3 A N 7.057 129.583 122.820 -0.491 0.000 2.363 3 A HA 0.508 4.828 4.320 -0.000 0.000 0.296 3 A C -1.023 176.323 177.584 -0.397 0.000 1.237 3 A CA -0.421 51.387 52.037 -0.382 0.000 0.773 3 A CB 0.967 19.815 19.000 -0.253 0.000 1.153 3 A HN 0.610 nan 8.150 nan 0.000 0.473 4 L N 6.008 127.016 121.223 -0.359 0.000 2.268 4 L HA 0.571 4.911 4.340 -0.000 0.000 0.289 4 L C -0.393 176.427 176.870 -0.084 0.000 1.064 4 L CA -0.211 54.494 54.840 -0.225 0.000 0.824 4 L CB 0.169 42.117 42.059 -0.184 0.000 1.202 4 L HN 0.715 nan 8.230 nan 0.000 0.433 5 I N 2.564 123.126 120.570 -0.012 0.000 2.460 5 I HA 0.522 4.692 4.170 -0.000 0.000 0.298 5 I C -0.849 175.319 176.117 0.084 0.000 0.989 5 I CA -0.675 60.652 61.300 0.046 0.000 1.173 5 I CB 1.989 40.029 38.000 0.067 0.000 1.338 5 I HN 0.594 nan 8.210 nan 0.000 0.456 6 Q N 4.885 124.729 119.800 0.074 0.000 2.321 6 Q HA 0.426 4.766 4.340 -0.000 0.000 0.270 6 Q C -0.993 175.047 176.000 0.066 0.000 1.032 6 Q CA -0.834 55.003 55.803 0.057 0.000 0.784 6 Q CB 3.044 31.802 28.738 0.033 0.000 1.264 6 Q HN 0.622 nan 8.270 nan 0.000 0.448 7 R N 2.017 122.532 120.500 0.025 0.000 2.347 7 R HA 0.350 4.690 4.340 -0.000 0.000 0.304 7 R C -0.474 175.839 176.300 0.023 0.000 1.072 7 R CA -0.122 55.961 56.100 -0.029 0.000 0.980 7 R CB 0.419 30.585 30.300 -0.224 0.000 0.986 7 R HN 0.498 nan 8.270 nan 0.000 0.448 8 V N 0.915 120.884 119.914 0.092 0.000 3.074 8 V HA 0.469 4.589 4.120 -0.000 0.000 0.314 8 V C 0.639 176.794 176.094 0.101 0.000 1.117 8 V CA -0.212 62.137 62.300 0.080 0.000 1.014 8 V CB 1.856 33.725 31.823 0.077 0.000 1.057 8 V HN 0.910 nan 8.190 nan 0.000 0.438 9 T N -1.173 113.424 114.554 0.071 0.000 3.037 9 T HA 0.336 4.686 4.350 -0.000 0.000 0.252 9 T C 0.579 175.316 174.700 0.061 0.000 1.073 9 T CA 0.594 62.736 62.100 0.070 0.000 1.091 9 T CB -0.190 68.708 68.868 0.050 0.000 0.935 9 T HN 1.193 nan 8.240 nan 0.000 0.488 10 R N -0.418 120.115 120.500 0.055 0.000 2.687 10 R HA 0.726 5.066 4.340 -0.000 0.000 0.265 10 R C -2.246 174.081 176.300 0.045 0.000 1.048 10 R CA -1.027 55.101 56.100 0.047 0.000 0.884 10 R CB 0.772 31.094 30.300 0.036 0.000 1.258 10 R HN 0.224 nan 8.270 nan 0.000 0.469 11 A N 0.923 123.769 122.820 0.043 0.000 2.577 11 A HA 0.743 5.063 4.320 -0.000 0.000 0.297 11 A C -1.284 176.322 177.584 0.037 0.000 1.060 11 A CA -0.193 51.868 52.037 0.040 0.000 0.697 11 A CB 1.914 20.943 19.000 0.049 0.000 1.281 11 A HN 1.260 nan 8.150 nan 0.000 0.402 12 S N -0.215 115.505 115.700 0.032 0.000 2.556 12 S HA 0.797 5.267 4.470 -0.000 0.000 0.271 12 S C -1.387 173.230 174.600 0.029 0.000 1.135 12 S CA -0.528 57.690 58.200 0.031 0.000 0.858 12 S CB 1.391 64.606 63.200 0.025 0.000 1.114 12 S HN 2.143 nan 8.310 nan 0.000 0.468 13 V N 2.275 122.207 119.914 0.031 0.000 2.531 13 V HA 0.840 4.960 4.120 -0.000 0.000 0.301 13 V C -0.514 175.594 176.094 0.024 0.000 1.034 13 V CA 0.158 62.474 62.300 0.028 0.000 0.865 13 V CB 1.665 33.510 31.823 0.037 0.000 0.995 13 V HN 1.355 nan 8.190 nan 0.000 0.424 14 T N 3.707 118.271 114.554 0.017 0.000 2.823 14 T HA 0.785 5.135 4.350 -0.000 0.000 0.279 14 T C -0.851 173.855 174.700 0.011 0.000 0.998 14 T CA -0.701 61.408 62.100 0.014 0.000 0.994 14 T CB 1.576 70.451 68.868 0.011 0.000 0.960 14 T HN 0.643 nan 8.240 nan 0.000 0.448 15 V N 3.561 123.482 119.914 0.012 0.000 2.409 15 V HA 0.450 4.570 4.120 -0.000 0.000 0.290 15 V C -0.071 176.027 176.094 0.007 0.000 1.017 15 V CA -0.783 61.522 62.300 0.008 0.000 0.841 15 V CB 0.703 32.533 31.823 0.012 0.000 1.003 15 V HN 1.071 nan 8.190 nan 0.000 0.426 16 E N 3.595 123.797 120.200 0.003 0.000 2.694 16 E HA -0.263 4.087 4.350 -0.000 0.000 0.272 16 E C 1.263 177.866 176.600 0.005 0.000 1.040 16 E CA 1.155 57.557 56.400 0.003 0.000 0.809 16 E CB -1.520 28.182 29.700 0.004 0.000 1.389 16 E HN 1.638 nan 8.360 nan 0.000 0.413 17 G N -0.762 108.041 108.800 0.005 0.000 2.241 17 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 17 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 17 G C 0.040 174.945 174.900 0.008 0.000 0.998 17 G CA 0.506 45.609 45.100 0.006 0.000 0.621 17 G HN 0.223 nan 8.290 nan 0.000 0.519 18 E N 0.502 120.708 120.200 0.010 0.000 2.231 18 E HA 0.508 4.858 4.350 -0.000 0.000 0.277 18 E C 0.310 176.919 176.600 0.015 0.000 0.999 18 E CA -0.653 55.754 56.400 0.012 0.000 0.827 18 E CB 2.195 31.902 29.700 0.012 0.000 1.101 18 E HN 0.167 nan 8.360 nan 0.000 0.393 19 V N 2.998 122.922 119.914 0.016 0.000 2.479 19 V HA -0.009 4.111 4.120 -0.000 0.000 0.281 19 V C 1.512 177.620 176.094 0.023 0.000 1.031 19 V CA 0.652 62.963 62.300 0.019 0.000 1.038 19 V CB 0.379 32.213 31.823 0.019 0.000 0.981 19 V HN 0.836 nan 8.190 nan 0.000 0.478 20 T N 0.686 115.257 114.554 0.028 0.000 3.001 20 T HA 0.395 4.745 4.350 -0.000 0.000 0.251 20 T C 0.638 175.363 174.700 0.042 0.000 1.040 20 T CA 0.413 62.533 62.100 0.035 0.000 0.985 20 T CB 0.530 69.421 68.868 0.040 0.000 1.011 20 T HN 0.945 nan 8.240 nan 0.000 0.509 21 G N 0.173 108.998 108.800 0.040 0.000 2.768 21 G HA2 0.547 4.507 3.960 -0.000 0.000 0.297 21 G HA3 0.547 4.507 3.960 -0.000 0.000 0.297 21 G C -2.102 172.821 174.900 0.038 0.000 1.430 21 G CA -0.654 44.472 45.100 0.044 0.000 1.030 21 G HN 0.311 nan 8.290 nan 0.000 0.553 22 E N 1.050 121.270 120.200 0.034 0.000 2.354 22 E HA 0.597 4.947 4.350 -0.000 0.000 0.283 22 E C -0.946 175.671 176.600 0.029 0.000 0.938 22 E CA -0.873 55.546 56.400 0.031 0.000 0.777 22 E CB 2.213 31.928 29.700 0.025 0.000 1.222 22 E HN 0.799 nan 8.360 nan 0.000 0.423 23 I N 0.251 120.841 120.570 0.033 0.000 3.174 23 I HA 0.866 5.036 4.170 -0.000 0.000 0.313 23 I C 0.289 176.427 176.117 0.035 0.000 1.155 23 I CA -0.883 60.437 61.300 0.032 0.000 0.977 23 I CB 1.890 39.913 38.000 0.039 0.000 1.248 23 I HN 0.554 nan 8.210 nan 0.000 0.453 24 G N 1.134 109.955 108.800 0.033 0.000 3.182 24 G HA2 0.642 4.602 3.960 -0.000 0.000 0.167 24 G HA3 0.642 4.602 3.960 -0.000 0.000 0.167 24 G C -0.007 174.927 174.900 0.056 0.000 1.537 24 G CA -0.184 44.938 45.100 0.038 0.000 1.046 24 G HN 1.011 nan 8.290 nan 0.000 0.580 25 A N -1.361 121.497 122.820 0.063 0.000 2.483 25 A HA 0.610 4.930 4.320 -0.000 0.000 0.238 25 A C 0.880 178.533 177.584 0.115 0.000 1.070 25 A CA 1.239 53.339 52.037 0.105 0.000 0.770 25 A CB -0.210 18.855 19.000 0.109 0.000 1.008 25 A HN 2.253 nan 8.150 nan 0.000 0.497 26 G N -0.210 108.725 108.800 0.225 0.000 2.470 26 G HA2 0.341 4.301 3.960 -0.000 0.000 0.145 26 G HA3 0.341 4.301 3.960 -0.000 0.000 0.145 26 G C -1.279 173.840 174.900 0.366 0.000 1.223 26 G CA -0.383 44.856 45.100 0.231 0.000 1.058 26 G HN 1.025 nan 8.290 nan 0.000 0.469 27 L N 0.430 121.801 121.223 0.247 0.000 2.408 27 L HA 0.711 5.051 4.340 -0.000 0.000 0.268 27 L C -0.939 176.013 176.870 0.138 0.000 0.986 27 L CA -0.931 54.042 54.840 0.222 0.000 0.820 27 L CB 2.137 44.342 42.059 0.244 0.000 1.303 27 L HN 0.609 nan 8.230 nan 0.000 0.411 28 L N 3.917 125.206 121.223 0.110 0.000 2.272 28 L HA 0.547 4.887 4.340 -0.000 0.000 0.289 28 L C -0.822 176.091 176.870 0.072 0.000 1.032 28 L CA -0.099 54.790 54.840 0.081 0.000 0.810 28 L CB 1.518 43.612 42.059 0.059 0.000 1.205 28 L HN 0.289 nan 8.230 nan 0.000 0.422 29 V N 7.073 127.032 119.914 0.075 0.000 2.334 29 V HA 0.358 4.478 4.120 -0.000 0.000 0.281 29 V C 0.100 176.201 176.094 0.011 0.000 1.016 29 V CA -0.497 61.830 62.300 0.046 0.000 0.832 29 V CB 1.240 33.121 31.823 0.097 0.000 0.999 29 V HN 0.616 nan 8.190 nan 0.000 0.439 30 L N 5.916 127.114 121.223 -0.042 0.000 2.260 30 L HA 0.469 4.809 4.340 -0.000 0.000 0.289 30 L C -0.435 176.356 176.870 -0.132 0.000 1.057 30 L CA -0.361 54.441 54.840 -0.063 0.000 0.811 30 L CB 1.283 43.295 42.059 -0.078 0.000 1.184 30 L HN 0.462 nan 8.230 nan 0.000 0.429 31 L N 3.450 124.618 121.223 -0.092 0.000 2.296 31 L HA 0.675 5.015 4.340 -0.000 0.000 0.286 31 L C 0.214 177.032 176.870 -0.088 0.000 1.023 31 L CA 0.102 54.845 54.840 -0.161 0.000 0.812 31 L CB 1.604 43.563 42.059 -0.166 0.000 1.223 31 L HN 0.498 nan 8.230 nan 0.000 0.421 32 G N 4.904 113.622 108.800 -0.136 0.000 2.437 32 G HA2 0.540 4.500 3.960 -0.000 0.000 0.315 32 G HA3 0.540 4.500 3.960 -0.000 0.000 0.315 32 G C -1.172 173.723 174.900 -0.009 0.000 1.210 32 G CA -0.404 44.666 45.100 -0.051 0.000 0.943 32 G HN 0.442 nan 8.290 nan 0.000 0.471 33 V N 2.948 122.905 119.914 0.073 0.000 2.461 33 V HA 0.260 4.380 4.120 -0.000 0.000 0.275 33 V C 0.313 176.464 176.094 0.094 0.000 1.047 33 V CA -0.387 61.966 62.300 0.088 0.000 0.955 33 V CB 1.138 33.049 31.823 0.147 0.000 0.988 33 V HN 0.753 nan 8.190 nan 0.000 0.471 34 E N 2.611 122.856 120.200 0.075 0.000 2.227 34 E HA 0.289 4.639 4.350 -0.000 0.000 0.268 34 E C 0.486 177.129 176.600 0.071 0.000 0.990 34 E CA -0.809 55.639 56.400 0.080 0.000 0.856 34 E CB 1.487 31.231 29.700 0.074 0.000 1.159 34 E HN 0.504 nan 8.360 nan 0.000 0.401 35 K N 1.107 121.549 120.400 0.070 0.000 2.077 35 K HA -0.206 4.114 4.320 -0.000 0.000 0.213 35 K C 0.563 177.189 176.600 0.043 0.000 1.051 35 K CA 1.866 58.187 56.287 0.057 0.000 0.929 35 K CB 0.016 32.548 32.500 0.054 0.000 0.715 35 K HN 0.393 nan 8.250 nan 0.000 0.451 36 D N 0.923 121.348 120.400 0.042 0.000 2.358 36 D HA 0.025 4.665 4.640 -0.000 0.000 0.224 36 D C -0.529 175.789 176.300 0.030 0.000 1.123 36 D CA 0.024 54.044 54.000 0.032 0.000 0.833 36 D CB 0.011 40.830 40.800 0.031 0.000 0.946 36 D HN 0.239 nan 8.370 nan 0.000 0.505 37 D N 1.718 122.139 120.400 0.035 0.000 2.357 37 D HA 0.201 4.841 4.640 -0.000 0.000 0.242 37 D C 0.373 176.681 176.300 0.014 0.000 1.153 37 D CA 0.387 54.407 54.000 0.033 0.000 0.918 37 D CB 1.136 41.963 40.800 0.046 0.000 1.181 37 D HN 0.170 nan 8.370 nan 0.000 0.435 38 D N -2.586 117.818 120.400 0.006 0.000 2.677 38 D HA 0.132 4.772 4.640 -0.000 0.000 0.298 38 D C 0.338 176.601 176.300 -0.060 0.000 1.250 38 D CA -0.614 53.363 54.000 -0.039 0.000 0.888 38 D CB 0.557 41.334 40.800 -0.037 0.000 1.397 38 D HN 0.156 nan 8.370 nan 0.000 0.461 39 E N -0.929 119.159 120.200 -0.188 0.000 2.153 39 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 39 E C 1.480 178.072 176.600 -0.014 0.000 0.988 39 E CA 0.836 57.043 56.400 -0.322 0.000 0.811 39 E CB 0.023 29.299 29.700 -0.707 0.000 0.746 39 E HN 0.388 nan 8.360 nan 0.000 0.466 40 Q N 1.655 121.448 119.800 -0.011 0.000 2.061 40 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 40 Q C 1.837 177.882 176.000 0.075 0.000 0.984 40 Q CA 1.647 57.474 55.803 0.040 0.000 0.846 40 Q CB 0.028 28.777 28.738 0.018 0.000 0.902 40 Q HN 0.231 nan 8.270 nan 0.000 0.421 41 K N -0.213 120.228 120.400 0.068 0.000 2.025 41 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 41 K C 2.146 178.829 176.600 0.139 0.000 1.049 41 K CA 1.092 57.430 56.287 0.085 0.000 0.933 41 K CB -0.230 32.309 32.500 0.065 0.000 0.714 41 K HN 0.201 nan 8.250 nan 0.000 0.438 42 A N 2.142 125.076 122.820 0.191 0.000 1.908 42 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 42 A C 1.977 179.750 177.584 0.315 0.000 1.181 42 A CA 1.666 53.904 52.037 0.335 0.000 0.627 42 A CB -0.599 18.684 19.000 0.473 0.000 0.818 42 A HN 0.277 nan 8.150 nan 0.000 0.445 43 N N -0.717 118.136 118.700 0.255 0.000 2.084 43 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 43 N C 2.025 177.590 175.510 0.091 0.000 1.030 43 N CA 1.651 54.789 53.050 0.146 0.000 0.849 43 N CB -0.230 38.347 38.487 0.150 0.000 1.012 43 N HN 0.409 nan 8.380 nan 0.000 0.423 44 R N 1.473 122.034 120.500 0.101 0.000 2.096 44 R HA -0.030 4.309 4.340 -0.000 0.000 0.235 44 R C 2.107 178.464 176.300 0.095 0.000 1.127 44 R CA 0.881 57.029 56.100 0.080 0.000 0.968 44 R CB -1.037 29.306 30.300 0.072 0.000 0.861 44 R HN 0.208 nan 8.270 nan 0.000 0.440 45 L N 0.016 121.323 121.223 0.140 0.000 2.017 45 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 45 L C 2.402 179.412 176.870 0.234 0.000 1.073 45 L CA 2.000 56.941 54.840 0.168 0.000 0.745 45 L CB -1.160 41.010 42.059 0.185 0.000 0.894 45 L HN 0.414 nan 8.230 nan 0.000 0.432 46 C N -0.380 119.071 119.300 0.252 0.000 2.413 46 C HA -0.167 4.293 4.460 -0.000 0.000 0.276 46 C C 2.770 177.745 174.990 -0.024 0.000 1.236 46 C CA 1.086 60.090 59.018 -0.023 0.000 1.735 46 C CB -0.909 26.586 27.740 -0.409 0.000 2.031 46 C HN 0.619 nan 8.230 nan 0.000 0.474 47 E N 0.490 120.690 120.200 -0.000 0.000 2.058 47 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 47 E C 2.430 179.057 176.600 0.045 0.000 0.997 47 E CA 1.378 57.783 56.400 0.007 0.000 0.801 47 E CB -0.389 29.323 29.700 0.019 0.000 0.746 47 E HN 0.687 nan 8.360 nan 0.000 0.450 48 R N 0.012 120.552 120.500 0.068 0.000 2.081 48 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 48 R C 2.552 178.911 176.300 0.098 0.000 1.131 48 R CA 1.200 57.358 56.100 0.096 0.000 0.960 48 R CB -0.466 29.872 30.300 0.064 0.000 0.856 48 R HN 0.039 nan 8.270 nan 0.000 0.436 49 V N 1.822 121.774 119.914 0.063 0.000 2.295 49 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 49 V C 2.279 178.440 176.094 0.112 0.000 1.049 49 V CA 1.700 64.041 62.300 0.068 0.000 1.024 49 V CB -0.390 31.517 31.823 0.139 0.000 0.648 49 V HN 0.298 nan 8.190 nan 0.000 0.447 50 L N 0.177 121.440 121.223 0.067 0.000 2.376 50 L HA 0.023 4.363 4.340 -0.000 0.000 0.219 50 L C 2.212 179.116 176.870 0.058 0.000 1.133 50 L CA 1.279 56.142 54.840 0.039 0.000 0.816 50 L CB -0.716 41.326 42.059 -0.029 0.000 0.933 50 L HN 0.486 nan 8.230 nan 0.000 0.449 51 G N -2.212 106.643 108.800 0.091 0.000 3.126 51 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.224 51 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.224 51 G C 0.083 175.059 174.900 0.126 0.000 1.142 51 G CA -0.326 44.824 45.100 0.083 0.000 0.759 51 G HN 0.068 nan 8.290 nan 0.000 0.550 52 Y N 2.323 122.629 120.300 0.009 0.000 2.677 52 Y HA 0.173 4.723 4.550 -0.000 0.000 0.335 52 Y C 1.066 176.981 175.900 0.024 0.000 1.162 52 Y CA -0.443 57.639 58.100 -0.030 0.000 1.483 52 Y CB 0.360 38.772 38.460 -0.080 0.000 1.209 52 Y HN 0.010 nan 8.280 nan 0.000 0.528 53 R N 7.483 127.861 120.500 -0.203 0.000 3.268 53 R HA 0.176 4.516 4.340 -0.000 0.000 0.217 53 R C 0.413 176.667 176.300 -0.077 0.000 1.568 53 R CA 0.141 56.194 56.100 -0.079 0.000 1.322 53 R CB -0.505 29.723 30.300 -0.119 0.000 1.280 53 R HN 0.744 nan 8.270 nan 0.000 0.667 54 I N -2.845 117.766 120.570 0.070 0.000 3.966 54 I HA 0.340 4.510 4.170 -0.000 0.000 0.324 54 I C -0.770 175.248 176.117 -0.165 0.000 1.517 54 I CA -0.479 60.805 61.300 -0.027 0.000 1.117 54 I CB 0.407 38.407 38.000 0.000 0.000 1.190 54 I HN 0.008 nan 8.210 nan 0.000 0.466 55 F N 1.454 121.429 119.950 0.040 0.000 2.443 55 F HA 0.511 5.038 4.527 -0.000 0.000 0.335 55 F C 0.968 176.783 175.800 0.025 0.000 1.104 55 F CA -0.705 57.319 58.000 0.041 0.000 1.013 55 F CB 1.807 40.828 39.000 0.034 0.000 1.136 55 F HN -0.124 nan 8.300 nan 0.000 0.470 56 S N 1.448 117.245 115.700 0.163 0.000 2.549 56 S HA 0.339 4.808 4.470 -0.000 0.000 0.286 56 S C 0.373 175.033 174.600 0.101 0.000 1.314 56 S CA -0.103 58.158 58.200 0.101 0.000 1.062 56 S CB 0.195 63.438 63.200 0.072 0.000 0.865 56 S HN 0.762 nan 8.310 nan 0.000 0.498 57 D N 1.110 121.549 120.400 0.066 0.000 2.440 57 D HA 0.607 5.247 4.640 -0.000 0.000 0.269 57 D C 1.131 177.455 176.300 0.040 0.000 1.249 57 D CA -0.086 53.944 54.000 0.049 0.000 1.055 57 D CB 0.042 40.862 40.800 0.033 0.000 1.104 57 D HN 0.659 nan 8.370 nan 0.000 0.561 58 A N -1.520 121.317 122.820 0.028 0.000 2.261 58 A HA 0.261 4.581 4.320 -0.000 0.000 0.208 58 A C 1.145 178.741 177.584 0.020 0.000 1.223 58 A CA 1.120 53.171 52.037 0.023 0.000 0.833 58 A CB -0.357 18.653 19.000 0.016 0.000 0.830 58 A HN 0.581 nan 8.150 nan 0.000 0.483 59 E N -2.419 117.794 120.200 0.022 0.000 2.676 59 E HA 0.295 4.645 4.350 -0.000 0.000 0.225 59 E C 0.864 177.476 176.600 0.019 0.000 0.944 59 E CA 0.313 56.724 56.400 0.018 0.000 1.156 59 E CB 0.706 30.415 29.700 0.014 0.000 1.117 59 E HN 0.627 nan 8.360 nan 0.000 0.523 60 G N 0.991 109.806 108.800 0.025 0.000 2.179 60 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 60 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 60 G C 0.283 175.197 174.900 0.024 0.000 0.990 60 G CA 0.211 45.326 45.100 0.025 0.000 0.646 60 G HN 0.340 nan 8.290 nan 0.000 0.517 61 K N 0.825 121.239 120.400 0.025 0.000 2.138 61 K HA 0.860 5.180 4.320 -0.000 0.000 0.263 61 K C 0.513 177.130 176.600 0.029 0.000 0.965 61 K CA -0.462 55.838 56.287 0.022 0.000 0.868 61 K CB 0.537 33.046 32.500 0.015 0.000 1.083 61 K HN 0.361 nan 8.250 nan 0.000 0.443 62 M N 3.703 123.317 119.600 0.023 0.000 2.618 62 M HA 0.138 4.618 4.480 -0.000 0.000 0.322 62 M C -0.310 175.998 176.300 0.013 0.000 1.471 62 M CA -0.013 55.303 55.300 0.026 0.000 1.450 62 M CB -0.216 32.393 32.600 0.014 0.000 1.444 62 M HN 0.689 nan 8.290 nan 0.000 0.471 63 N N 2.388 121.107 118.700 0.032 0.000 2.118 63 N HA 0.303 5.043 4.740 -0.000 0.000 0.226 63 N C -0.480 175.047 175.510 0.029 0.000 1.305 63 N CA 0.159 53.216 53.050 0.013 0.000 0.890 63 N CB 1.382 39.875 38.487 0.009 0.000 1.118 63 N HN 0.456 nan 8.380 nan 0.000 0.511 64 L N 1.770 123.040 121.223 0.079 0.000 2.334 64 L HA 0.410 4.750 4.340 -0.000 0.000 0.273 64 L C 0.020 176.986 176.870 0.160 0.000 1.013 64 L CA -1.032 53.861 54.840 0.089 0.000 0.816 64 L CB 1.519 43.629 42.059 0.086 0.000 1.278 64 L HN 0.039 nan 8.230 nan 0.000 0.431 65 N N 0.417 119.162 118.700 0.075 0.000 2.447 65 N HA 0.150 4.890 4.740 -0.000 0.000 0.271 65 N C 0.501 175.924 175.510 -0.146 0.000 1.226 65 N CA -0.828 52.281 53.050 0.098 0.000 0.980 65 N CB 0.841 39.356 38.487 0.045 0.000 1.206 65 N HN 0.309 nan 8.380 nan 0.000 0.558 66 V N -0.070 119.689 119.914 -0.259 0.000 2.469 66 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 66 V C 1.925 177.761 176.094 -0.430 0.000 1.064 66 V CA 1.971 63.831 62.300 -0.732 0.000 1.066 66 V CB -0.850 30.771 31.823 -0.338 0.000 0.667 66 V HN 0.677 nan 8.190 nan 0.000 0.461 67 Q N -0.808 118.860 119.800 -0.219 0.000 2.046 67 Q HA -0.242 4.097 4.340 -0.000 0.000 0.200 67 Q C 2.268 178.180 176.000 -0.146 0.000 0.975 67 Q CA 1.947 57.657 55.803 -0.154 0.000 0.836 67 Q CB -0.241 28.438 28.738 -0.097 0.000 0.896 67 Q HN 0.701 nan 8.270 nan 0.000 0.428 68 Q N 0.400 120.122 119.800 -0.131 0.000 2.124 68 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 68 Q C 1.969 177.901 176.000 -0.114 0.000 0.977 68 Q CA 1.215 56.961 55.803 -0.094 0.000 0.850 68 Q CB -0.159 28.545 28.738 -0.057 0.000 0.901 68 Q HN 0.365 nan 8.270 nan 0.000 0.429 69 A N 0.283 122.982 122.820 -0.201 0.000 2.209 69 A HA 0.175 4.495 4.320 -0.000 0.000 0.212 69 A C 1.601 179.082 177.584 -0.172 0.000 1.158 69 A CA 0.882 52.800 52.037 -0.198 0.000 0.742 69 A CB -0.540 18.226 19.000 -0.390 0.000 0.790 69 A HN 0.489 nan 8.150 nan 0.000 0.472 70 G N -1.837 106.858 108.800 -0.176 0.000 2.143 70 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.248 70 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.248 70 G C 0.687 175.508 174.900 -0.131 0.000 0.991 70 G CA 0.484 45.511 45.100 -0.122 0.000 0.689 70 G HN 1.349 nan 8.290 nan 0.000 0.522 71 G N -0.655 108.012 108.800 -0.221 0.000 2.562 71 G HA2 0.630 4.590 3.960 -0.000 0.000 0.275 71 G HA3 0.630 4.590 3.960 -0.000 0.000 0.275 71 G C 0.294 175.127 174.900 -0.112 0.000 1.196 71 G CA 0.655 45.649 45.100 -0.176 0.000 0.908 71 G HN 0.741 nan 8.290 nan 0.000 0.524 72 S N -2.073 113.601 115.700 -0.044 0.000 2.767 72 S HA 0.696 5.166 4.470 -0.000 0.000 0.300 72 S C -0.626 173.982 174.600 0.013 0.000 1.123 72 S CA -0.529 57.659 58.200 -0.019 0.000 0.992 72 S CB 1.927 65.127 63.200 0.001 0.000 1.138 72 S HN 0.461 nan 8.310 nan 0.000 0.550 73 V N 1.949 121.874 119.914 0.019 0.000 2.577 73 V HA 0.467 4.587 4.120 -0.000 0.000 0.303 73 V C -1.345 174.783 176.094 0.058 0.000 1.042 73 V CA -0.634 61.697 62.300 0.051 0.000 0.872 73 V CB 1.561 33.410 31.823 0.042 0.000 0.998 73 V HN 0.639 nan 8.190 nan 0.000 0.423 74 L N 7.031 128.301 121.223 0.078 0.000 2.298 74 L HA 0.727 5.067 4.340 -0.000 0.000 0.284 74 L C -0.577 176.357 176.870 0.108 0.000 1.013 74 L CA 0.001 54.890 54.840 0.082 0.000 0.824 74 L CB 1.597 43.699 42.059 0.073 0.000 1.221 74 L HN 0.441 nan 8.230 nan 0.000 0.418 75 V N 5.874 125.868 119.914 0.134 0.000 2.398 75 V HA 0.645 4.765 4.120 -0.000 0.000 0.286 75 V C -0.322 175.933 176.094 0.268 0.000 1.026 75 V CA -0.621 61.790 62.300 0.185 0.000 0.868 75 V CB 1.631 33.562 31.823 0.180 0.000 0.982 75 V HN 0.532 nan 8.190 nan 0.000 0.443 76 V N 3.533 123.588 119.914 0.235 0.000 2.638 76 V HA 0.417 4.537 4.120 -0.000 0.000 0.306 76 V C 0.169 176.332 176.094 0.114 0.000 1.052 76 V CA -0.681 61.726 62.300 0.178 0.000 0.885 76 V CB 2.452 34.314 31.823 0.066 0.000 0.999 76 V HN 0.997 nan 8.190 nan 0.000 0.424 77 S N 3.477 119.132 115.700 -0.075 0.000 2.533 77 S HA 0.446 4.916 4.470 -0.000 0.000 0.282 77 S C -0.359 174.158 174.600 -0.138 0.000 1.304 77 S CA -0.311 57.776 58.200 -0.188 0.000 1.063 77 S CB 1.094 63.963 63.200 -0.552 0.000 0.881 77 S HN 0.770 nan 8.310 nan 0.000 0.493 78 Q N 2.352 122.095 119.800 -0.095 0.000 2.533 78 Q HA 0.381 4.721 4.340 -0.000 0.000 0.251 78 Q C -0.069 175.855 176.000 -0.127 0.000 0.966 78 Q CA -0.821 54.892 55.803 -0.150 0.000 0.714 78 Q CB 0.288 28.937 28.738 -0.148 0.000 1.284 78 Q HN 0.773 nan 8.270 nan 0.000 0.478 79 F N 0.980 120.872 119.950 -0.098 0.000 2.365 79 F HA 0.030 4.557 4.527 -0.000 0.000 0.300 79 F C 1.472 177.324 175.800 0.086 0.000 1.090 79 F CA 1.258 59.230 58.000 -0.047 0.000 1.408 79 F CB -0.667 38.244 39.000 -0.149 0.000 1.060 79 F HN 0.447 nan 8.300 nan 0.000 0.534 80 T N -1.281 112.888 114.554 -0.641 0.000 3.035 80 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 80 T C 1.744 176.472 174.700 0.047 0.000 1.109 80 T CA 1.117 63.092 62.100 -0.208 0.000 1.119 80 T CB -0.862 67.788 68.868 -0.363 0.000 0.900 80 T HN 0.511 nan 8.240 nan 0.000 0.503 81 L N 0.508 121.739 121.223 0.014 0.000 2.141 81 L HA 0.176 4.516 4.340 -0.000 0.000 0.209 81 L C 3.007 180.012 176.870 0.225 0.000 1.094 81 L CA 1.032 55.933 54.840 0.102 0.000 0.763 81 L CB -0.546 41.436 42.059 -0.128 0.000 0.908 81 L HN 0.371 nan 8.230 nan 0.000 0.437 82 A N 0.054 122.984 122.820 0.182 0.000 2.251 82 A HA 0.405 4.725 4.320 -0.000 0.000 0.209 82 A C 1.245 178.943 177.584 0.191 0.000 1.187 82 A CA 0.293 52.450 52.037 0.200 0.000 0.823 82 A CB -0.427 18.682 19.000 0.182 0.000 0.846 82 A HN 0.259 nan 8.150 nan 0.000 0.486 83 A N 0.151 123.074 122.820 0.172 0.000 2.425 83 A HA 0.378 4.698 4.320 -0.000 0.000 0.242 83 A C -0.065 177.474 177.584 -0.075 0.000 1.077 83 A CA -0.133 51.880 52.037 -0.040 0.000 0.781 83 A CB 0.126 18.971 19.000 -0.257 0.000 1.020 83 A HN 0.278 nan 8.150 nan 0.000 0.494 84 D N 1.014 121.316 120.400 -0.163 0.000 2.347 84 D HA 0.274 4.913 4.640 -0.000 0.000 0.235 84 D C 0.811 177.022 176.300 -0.149 0.000 1.149 84 D CA 0.474 54.407 54.000 -0.111 0.000 0.850 84 D CB 0.743 41.488 40.800 -0.091 0.000 1.061 84 D HN 0.503 nan 8.370 nan 0.000 0.487 85 T N 0.118 114.604 114.554 -0.113 0.000 3.182 85 T HA 0.168 4.518 4.350 -0.000 0.000 0.277 85 T C 1.120 175.767 174.700 -0.088 0.000 1.013 85 T CA -0.330 61.706 62.100 -0.108 0.000 0.900 85 T CB 0.094 68.906 68.868 -0.094 0.000 1.098 85 T HN 0.304 nan 8.240 nan 0.000 0.543 86 E N 1.689 121.840 120.200 -0.081 0.000 2.070 86 E HA -0.056 4.294 4.350 -0.000 0.000 0.197 86 E C 0.599 177.164 176.600 -0.058 0.000 1.004 86 E CA 0.894 57.253 56.400 -0.068 0.000 0.805 86 E CB 0.100 29.765 29.700 -0.058 0.000 0.744 86 E HN 0.546 nan 8.360 nan 0.000 0.451 87 R N -1.070 119.397 120.500 -0.054 0.000 2.698 87 R HA 0.531 4.871 4.340 -0.000 0.000 0.275 87 R C -0.339 175.935 176.300 -0.043 0.000 1.001 87 R CA -0.151 55.922 56.100 -0.044 0.000 0.896 87 R CB 2.224 32.502 30.300 -0.036 0.000 1.218 87 R HN 0.230 nan 8.270 nan 0.000 0.462 88 G N 1.406 110.185 108.800 -0.035 0.000 2.746 88 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.685 88 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.685 88 G C 0.174 175.056 174.900 -0.030 0.000 1.350 88 G CA -0.660 44.422 45.100 -0.029 0.000 0.837 88 G HN 0.427 nan 8.290 nan 0.000 0.564 89 M N 0.097 119.684 119.600 -0.021 0.000 2.563 89 M HA 0.187 4.667 4.480 -0.000 0.000 0.231 89 M C 1.179 177.471 176.300 -0.013 0.000 1.136 89 M CA 0.600 55.891 55.300 -0.016 0.000 1.026 89 M CB -0.473 32.122 32.600 -0.008 0.000 1.597 89 M HN 0.510 nan 8.290 nan 0.000 0.495 90 R N 2.119 122.606 120.500 -0.022 0.000 2.532 90 R HA 0.444 4.784 4.340 -0.000 0.000 0.297 90 R C -2.571 173.686 176.300 -0.071 0.000 0.984 90 R CA -1.210 54.879 56.100 -0.019 0.000 0.884 90 R CB 2.124 32.426 30.300 0.003 0.000 1.182 90 R HN -0.039 nan 8.270 nan 0.000 0.442 91 P HA 0.108 nan 4.420 nan 0.000 0.274 91 P C -1.167 175.865 177.300 -0.447 0.000 1.231 91 P CA -0.320 62.589 63.100 -0.318 0.000 0.790 91 P CB 1.400 32.857 31.700 -0.405 0.000 0.951 92 S N 0.722 116.116 115.700 -0.511 0.000 2.502 92 S HA 0.640 5.110 4.470 -0.000 0.000 0.304 92 S C -0.884 173.433 174.600 -0.472 0.000 1.097 92 S CA -0.737 57.255 58.200 -0.347 0.000 1.045 92 S CB 0.515 63.635 63.200 -0.134 0.000 1.019 92 S HN 0.217 nan 8.310 nan 0.000 0.481 93 F N 2.139 122.130 119.950 0.068 0.000 2.325 93 F HA 0.649 5.176 4.527 -0.000 0.000 0.369 93 F C 1.209 177.041 175.800 0.053 0.000 1.095 93 F CA -0.730 57.320 58.000 0.084 0.000 1.082 93 F CB 1.728 40.799 39.000 0.118 0.000 1.289 93 F HN 0.742 nan 8.300 nan 0.000 0.462 94 S N 1.176 116.978 115.700 0.170 0.000 2.648 94 S HA 0.111 4.581 4.470 -0.000 0.000 0.270 94 S C 1.841 176.501 174.600 0.101 0.000 1.082 94 S CA 0.544 58.813 58.200 0.115 0.000 1.116 94 S CB 0.111 63.353 63.200 0.070 0.000 1.040 94 S HN 0.505 nan 8.310 nan 0.000 0.572 95 K N 1.307 121.773 120.400 0.109 0.000 2.444 95 K HA 0.505 4.825 4.320 -0.000 0.000 0.193 95 K C 0.867 177.540 176.600 0.121 0.000 1.024 95 K CA 0.452 56.798 56.287 0.098 0.000 1.077 95 K CB -0.821 31.733 32.500 0.089 0.000 0.833 95 K HN 0.512 nan 8.250 nan 0.000 0.517 96 G N -0.079 108.815 108.800 0.157 0.000 2.634 96 G HA2 0.491 4.450 3.960 -0.000 0.000 0.255 96 G HA3 0.491 4.450 3.960 -0.000 0.000 0.255 96 G C 0.380 175.349 174.900 0.115 0.000 1.205 96 G CA 0.055 45.252 45.100 0.162 0.000 0.884 96 G HN 0.721 nan 8.290 nan 0.000 0.549 97 A N 0.153 123.041 122.820 0.113 0.000 2.313 97 A HA 0.614 4.934 4.320 -0.000 0.000 0.261 97 A C 1.192 178.823 177.584 0.080 0.000 1.090 97 A CA 0.325 52.418 52.037 0.094 0.000 0.807 97 A CB 0.114 19.180 19.000 0.109 0.000 1.055 97 A HN 1.652 nan 8.150 nan 0.000 0.492 98 S N 0.925 116.663 115.700 0.063 0.000 2.634 98 S HA 0.263 4.732 4.470 -0.000 0.000 0.254 98 S C -1.244 173.394 174.600 0.062 0.000 1.299 98 S CA -0.091 58.138 58.200 0.047 0.000 0.974 98 S CB -0.269 62.950 63.200 0.032 0.000 1.001 98 S HN 0.622 nan 8.310 nan 0.000 0.584 99 P HA -0.052 nan 4.420 nan 0.000 0.210 99 P C 0.444 177.796 177.300 0.086 0.000 1.191 99 P CA 1.479 64.620 63.100 0.068 0.000 0.917 99 P CB -0.336 31.384 31.700 0.033 0.000 0.778 100 D N -0.500 119.920 120.400 0.033 0.000 2.091 100 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 100 D C 2.523 178.798 176.300 -0.043 0.000 0.980 100 D CA 2.083 56.078 54.000 -0.009 0.000 0.831 100 D CB -0.976 39.818 40.800 -0.010 0.000 0.987 100 D HN 0.036 nan 8.370 nan 0.000 0.460 101 R N 1.050 121.542 120.500 -0.014 0.000 2.154 101 R HA -0.066 4.274 4.340 -0.000 0.000 0.248 101 R C 2.223 178.513 176.300 -0.017 0.000 1.155 101 R CA 2.004 58.094 56.100 -0.016 0.000 0.979 101 R CB -1.716 28.587 30.300 0.003 0.000 0.869 101 R HN 0.310 nan 8.270 nan 0.000 0.452 102 A N 0.467 123.296 122.820 0.016 0.000 1.902 102 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 102 A C 2.228 179.704 177.584 -0.181 0.000 1.181 102 A CA 1.711 53.793 52.037 0.075 0.000 0.623 102 A CB -0.398 18.781 19.000 0.298 0.000 0.818 102 A HN 0.737 nan 8.150 nan 0.000 0.443 103 E N -0.223 119.601 120.200 -0.626 0.000 2.072 103 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 103 E C 2.153 178.530 176.600 -0.372 0.000 0.985 103 E CA 0.883 56.575 56.400 -1.180 0.000 0.801 103 E CB -0.244 28.814 29.700 -1.070 0.000 0.750 103 E HN 0.524 nan 8.360 nan 0.000 0.452 104 A N 1.173 123.879 122.820 -0.189 0.000 1.883 104 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 104 A C 2.190 179.792 177.584 0.030 0.000 1.186 104 A CA 1.301 53.303 52.037 -0.058 0.000 0.624 104 A CB -0.694 18.277 19.000 -0.048 0.000 0.822 104 A HN 0.313 nan 8.150 nan 0.000 0.444 105 L N -2.323 118.924 121.223 0.040 0.000 2.109 105 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 105 L C 2.584 179.586 176.870 0.220 0.000 1.086 105 L CA 1.530 56.450 54.840 0.133 0.000 0.760 105 L CB -0.628 41.491 42.059 0.100 0.000 0.910 105 L HN 0.596 nan 8.230 nan 0.000 0.437 106 Y N 1.378 121.700 120.300 0.037 0.000 2.114 106 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 106 Y C 2.304 178.281 175.900 0.129 0.000 1.143 106 Y CA 1.804 59.957 58.100 0.088 0.000 1.135 106 Y CB -0.241 38.251 38.460 0.053 0.000 0.980 106 Y HN 0.189 nan 8.280 nan 0.000 0.499 107 D N -0.875 119.554 120.400 0.047 0.000 2.149 107 D HA -0.235 4.405 4.640 -0.000 0.000 0.198 107 D C 1.935 178.226 176.300 -0.015 0.000 0.990 107 D CA 1.610 55.595 54.000 -0.025 0.000 0.839 107 D CB -0.776 40.045 40.800 0.036 0.000 0.948 107 D HN 0.502 nan 8.370 nan 0.000 0.460 108 Y N 0.384 120.663 120.300 -0.034 0.000 2.145 108 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 108 Y C 2.163 178.047 175.900 -0.027 0.000 1.145 108 Y CA 1.265 59.352 58.100 -0.023 0.000 1.148 108 Y CB -0.612 37.852 38.460 0.007 0.000 0.981 108 Y HN -0.072 nan 8.280 nan 0.000 0.507 109 F N -0.300 119.575 119.950 -0.125 0.000 2.095 109 F HA -0.233 4.293 4.527 -0.000 0.000 0.298 109 F C 2.156 177.784 175.800 -0.286 0.000 1.104 109 F CA 1.965 59.846 58.000 -0.199 0.000 1.232 109 F CB -0.703 38.232 39.000 -0.109 0.000 0.987 109 F HN -0.095 nan 8.300 nan 0.000 0.475 110 V N 0.243 120.052 119.914 -0.175 0.000 2.343 110 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 110 V C 2.334 178.263 176.094 -0.275 0.000 1.051 110 V CA 2.187 64.345 62.300 -0.236 0.000 1.036 110 V CB -0.722 30.942 31.823 -0.265 0.000 0.654 110 V HN 0.321 nan 8.190 nan 0.000 0.451 111 E N 0.334 120.368 120.200 -0.276 0.000 2.106 111 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 111 E C 2.314 178.705 176.600 -0.347 0.000 0.984 111 E CA 1.147 57.390 56.400 -0.262 0.000 0.806 111 E CB -0.193 29.377 29.700 -0.216 0.000 0.750 111 E HN 0.287 nan 8.360 nan 0.000 0.458 112 R N -0.214 119.974 120.500 -0.520 0.000 2.092 112 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 112 R C 2.480 178.532 176.300 -0.414 0.000 1.119 112 R CA 1.099 56.891 56.100 -0.514 0.000 0.970 112 R CB -1.266 28.642 30.300 -0.654 0.000 0.864 112 R HN 0.331 nan 8.270 nan 0.000 0.440 113 C N 0.137 119.155 119.300 -0.470 0.000 2.436 113 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 113 C C 2.732 177.585 174.990 -0.229 0.000 1.241 113 C CA 0.609 59.410 59.018 -0.362 0.000 1.721 113 C CB -0.735 26.798 27.740 -0.344 0.000 2.043 113 C HN 0.482 nan 8.230 nan 0.000 0.472 114 R N 0.168 120.546 120.500 -0.203 0.000 2.120 114 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 114 R C 2.229 178.449 176.300 -0.133 0.000 1.123 114 R CA 1.217 57.232 56.100 -0.142 0.000 0.975 114 R CB -0.339 29.889 30.300 -0.120 0.000 0.866 114 R HN 0.667 nan 8.270 nan 0.000 0.446 115 Q N -0.024 119.679 119.800 -0.161 0.000 2.291 115 Q HA -0.105 4.234 4.340 -0.000 0.000 0.205 115 Q C 1.209 177.137 176.000 -0.120 0.000 0.970 115 Q CA 0.784 56.506 55.803 -0.135 0.000 0.876 115 Q CB 0.326 28.972 28.738 -0.155 0.000 0.935 115 Q HN 0.243 nan 8.270 nan 0.000 0.455 116 Q N 0.151 119.868 119.800 -0.138 0.000 2.322 116 Q HA -0.001 4.339 4.340 -0.000 0.000 0.203 116 Q C -0.562 175.381 176.000 -0.095 0.000 0.923 116 Q CA 0.310 56.044 55.803 -0.115 0.000 0.949 116 Q CB 0.408 29.066 28.738 -0.134 0.000 1.039 116 Q HN 0.386 nan 8.270 nan 0.000 0.496 117 E N -0.150 119.996 120.200 -0.090 0.000 2.694 117 E HA -0.174 4.176 4.350 -0.000 0.000 0.272 117 E C -0.483 176.072 176.600 -0.075 0.000 1.040 117 E CA 0.217 56.573 56.400 -0.074 0.000 0.809 117 E CB -0.772 28.891 29.700 -0.062 0.000 1.389 117 E HN 0.248 nan 8.360 nan 0.000 0.413 118 M N 0.915 120.463 119.600 -0.086 0.000 2.209 118 M HA 0.201 4.680 4.480 -0.000 0.000 0.355 118 M C 0.345 176.606 176.300 -0.066 0.000 1.171 118 M CA -0.566 54.686 55.300 -0.081 0.000 1.069 118 M CB 0.852 33.395 32.600 -0.095 0.000 1.622 118 M HN 0.003 nan 8.290 nan 0.000 0.459 119 N N 2.090 120.759 118.700 -0.052 0.000 2.406 119 N HA 0.111 4.851 4.740 -0.000 0.000 0.265 119 N C -1.223 174.269 175.510 -0.030 0.000 1.203 119 N CA 0.447 53.474 53.050 -0.037 0.000 0.945 119 N CB 0.545 39.014 38.487 -0.029 0.000 1.165 119 N HN 0.487 nan 8.380 nan 0.000 0.485 120 T N 3.282 117.818 114.554 -0.030 0.000 2.856 120 T HA 0.421 4.771 4.350 -0.000 0.000 0.283 120 T C -0.628 174.072 174.700 -0.000 0.000 1.008 120 T CA -0.766 61.321 62.100 -0.021 0.000 0.997 120 T CB 1.574 70.412 68.868 -0.050 0.000 0.992 120 T HN 0.369 nan 8.240 nan 0.000 0.454 121 Q N 1.314 121.127 119.800 0.023 0.000 2.451 121 Q HA 0.738 5.078 4.340 -0.000 0.000 0.281 121 Q C -0.319 175.724 176.000 0.071 0.000 1.099 121 Q CA -0.745 55.083 55.803 0.041 0.000 0.806 121 Q CB 2.600 31.363 28.738 0.042 0.000 1.419 121 Q HN 0.959 nan 8.270 nan 0.000 0.427 122 T N -2.978 111.631 114.554 0.093 0.000 2.754 122 T HA 0.866 5.216 4.350 -0.000 0.000 0.296 122 T C -0.304 174.486 174.700 0.150 0.000 1.205 122 T CA -0.618 61.578 62.100 0.159 0.000 1.009 122 T CB 1.861 70.851 68.868 0.204 0.000 1.368 122 T HN 0.604 nan 8.240 nan 0.000 0.509 123 G N -0.206 108.710 108.800 0.193 0.000 2.533 123 G HA2 0.612 4.572 3.960 -0.000 0.000 0.304 123 G HA3 0.612 4.572 3.960 -0.000 0.000 0.304 123 G C -0.954 174.025 174.900 0.131 0.000 1.263 123 G CA -1.216 43.955 45.100 0.118 0.000 0.964 123 G HN 0.826 nan 8.290 nan 0.000 0.479 124 R N 0.741 121.290 120.500 0.081 0.000 2.458 124 R HA 0.018 4.358 4.340 -0.000 0.000 0.303 124 R C 1.042 177.362 176.300 0.033 0.000 1.013 124 R CA -0.334 55.819 56.100 0.088 0.000 1.026 124 R CB 0.358 30.692 30.300 0.056 0.000 0.948 124 R HN 0.555 nan 8.270 nan 0.000 0.417 125 F N 3.433 123.320 119.950 -0.105 0.000 2.094 125 F HA -0.384 4.143 4.527 -0.000 0.000 0.296 125 F C 1.326 176.982 175.800 -0.239 0.000 1.070 125 F CA 2.504 60.319 58.000 -0.308 0.000 1.255 125 F CB 0.109 38.996 39.000 -0.189 0.000 1.000 125 F HN 0.592 nan 8.300 nan 0.000 0.490 126 A N -1.259 121.312 122.820 -0.415 0.000 2.592 126 A HA 0.735 5.055 4.320 -0.000 0.000 0.290 126 A C 0.497 177.948 177.584 -0.221 0.000 0.998 126 A CA 0.162 51.904 52.037 -0.490 0.000 0.983 126 A CB -0.959 17.735 19.000 -0.510 0.000 1.240 126 A HN 0.479 nan 8.150 nan 0.000 0.535 127 A N 0.117 122.856 122.820 -0.135 0.000 2.322 127 A HA 0.500 4.819 4.320 -0.000 0.000 0.269 127 A C -0.166 177.378 177.584 -0.066 0.000 1.094 127 A CA -0.149 51.843 52.037 -0.074 0.000 0.807 127 A CB 0.088 19.069 19.000 -0.033 0.000 1.047 127 A HN 0.352 nan 8.150 nan 0.000 0.487 128 D N 1.170 121.543 120.400 -0.045 0.000 2.358 128 D HA 0.392 5.032 4.640 -0.000 0.000 0.258 128 D C -0.124 176.163 176.300 -0.022 0.000 1.223 128 D CA 0.731 54.712 54.000 -0.030 0.000 0.886 128 D CB -0.040 40.746 40.800 -0.023 0.000 1.120 128 D HN 0.377 nan 8.370 nan 0.000 0.482 129 M N 2.257 121.844 119.600 -0.021 0.000 2.644 129 M HA 0.353 4.833 4.480 -0.000 0.000 0.304 129 M C -0.665 175.630 176.300 -0.009 0.000 1.215 129 M CA -1.077 54.216 55.300 -0.013 0.000 0.871 129 M CB 2.421 35.013 32.600 -0.013 0.000 1.740 129 M HN 0.113 nan 8.290 nan 0.000 0.464 130 Q N 2.023 121.821 119.800 -0.002 0.000 2.368 130 Q HA 0.453 4.793 4.340 -0.000 0.000 0.263 130 Q C -1.296 174.706 176.000 0.004 0.000 1.009 130 Q CA -0.381 55.422 55.803 -0.001 0.000 0.818 130 Q CB 1.947 30.686 28.738 0.002 0.000 1.239 130 Q HN 0.528 nan 8.270 nan 0.000 0.464 131 V N 2.437 122.352 119.914 0.002 0.000 2.318 131 V HA 0.272 4.392 4.120 -0.000 0.000 0.271 131 V C 0.149 176.249 176.094 0.010 0.000 1.030 131 V CA -0.376 61.929 62.300 0.008 0.000 0.844 131 V CB 1.153 32.979 31.823 0.006 0.000 1.015 131 V HN 0.584 nan 8.190 nan 0.000 0.460 132 S N 6.750 122.458 115.700 0.014 0.000 2.525 132 S HA 0.866 5.336 4.470 -0.000 0.000 0.278 132 S C -0.301 174.310 174.600 0.019 0.000 1.234 132 S CA -0.517 57.691 58.200 0.014 0.000 1.058 132 S CB 1.083 64.291 63.200 0.014 0.000 0.983 132 S HN 0.710 nan 8.310 nan 0.000 0.495 133 L N -0.380 120.853 121.223 0.018 0.000 2.671 133 L HA 0.842 5.182 4.340 -0.000 0.000 0.259 133 L C -1.689 175.193 176.870 0.020 0.000 1.021 133 L CA -1.176 53.678 54.840 0.023 0.000 0.871 133 L CB 1.580 43.655 42.059 0.026 0.000 1.472 133 L HN 0.302 nan 8.230 nan 0.000 0.410 134 V N 2.075 122.004 119.914 0.024 0.000 2.325 134 V HA 0.383 4.503 4.120 -0.000 0.000 0.280 134 V C -0.399 175.708 176.094 0.021 0.000 1.016 134 V CA -0.348 61.964 62.300 0.020 0.000 0.818 134 V CB 1.106 32.942 31.823 0.022 0.000 1.019 134 V HN 0.786 nan 8.190 nan 0.000 0.434 135 N N 3.436 122.144 118.700 0.013 0.000 2.420 135 N HA 0.041 4.781 4.740 -0.000 0.000 0.262 135 N C -0.528 174.982 175.510 -0.000 0.000 1.144 135 N CA -0.057 52.997 53.050 0.007 0.000 0.952 135 N CB 1.223 39.709 38.487 -0.002 0.000 1.081 135 N HN 0.704 nan 8.380 nan 0.000 0.480 136 D N 2.933 123.332 120.400 -0.002 0.000 2.393 136 D HA 0.458 5.098 4.640 -0.000 0.000 0.232 136 D C 0.818 177.103 176.300 -0.026 0.000 1.192 136 D CA 0.440 54.436 54.000 -0.007 0.000 0.882 136 D CB -0.128 40.674 40.800 0.004 0.000 1.038 136 D HN 0.746 nan 8.370 nan 0.000 0.499 137 G N 4.219 113.006 108.800 -0.021 0.000 3.714 137 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.146 137 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.146 137 G C -1.889 172.994 174.900 -0.027 0.000 2.286 137 G CA -0.195 44.889 45.100 -0.027 0.000 1.218 137 G HN 0.598 nan 8.290 nan 0.000 0.362 138 P HA 0.712 nan 4.420 nan 0.000 0.276 138 P C -1.190 176.071 177.300 -0.065 0.000 1.252 138 P CA -0.254 62.821 63.100 -0.042 0.000 0.802 138 P CB 2.192 33.867 31.700 -0.041 0.000 1.035 139 V N 1.126 121.000 119.914 -0.067 0.000 2.482 139 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 139 V C -0.390 175.654 176.094 -0.083 0.000 1.026 139 V CA -0.223 62.026 62.300 -0.085 0.000 0.856 139 V CB 1.786 33.594 31.823 -0.025 0.000 1.001 139 V HN 0.751 nan 8.190 nan 0.000 0.424 140 T N 5.476 119.889 114.554 -0.235 0.000 2.928 140 T HA 0.715 5.065 4.350 -0.000 0.000 0.296 140 T C -1.036 173.461 174.700 -0.339 0.000 1.000 140 T CA -0.307 61.699 62.100 -0.156 0.000 0.989 140 T CB 1.119 69.926 68.868 -0.102 0.000 1.005 140 T HN 0.261 nan 8.240 nan 0.000 0.442 141 F N 1.540 121.521 119.950 0.051 0.000 2.565 141 F HA 0.551 5.078 4.527 -0.000 0.000 0.313 141 F C -0.638 175.203 175.800 0.069 0.000 1.091 141 F CA -1.100 56.940 58.000 0.067 0.000 0.915 141 F CB 1.819 40.828 39.000 0.015 0.000 1.208 141 F HN 0.526 nan 8.300 nan 0.000 0.453 142 W N 6.688 128.068 121.300 0.133 0.000 2.291 142 W HA 0.634 5.294 4.660 -0.000 0.000 0.312 142 W C -2.061 174.468 176.519 0.017 0.000 1.061 142 W CA -0.835 56.538 57.345 0.045 0.000 1.296 142 W CB 0.819 30.295 29.460 0.027 0.000 1.223 142 W HN 0.395 nan 8.180 nan 0.000 0.421 143 L N 5.858 126.974 121.223 -0.177 0.000 2.329 143 L HA 0.495 4.835 4.340 -0.000 0.000 0.279 143 L C -0.100 176.646 176.870 -0.207 0.000 1.014 143 L CA -0.651 54.107 54.840 -0.136 0.000 0.814 143 L CB 2.193 44.113 42.059 -0.232 0.000 1.257 143 L HN 0.415 nan 8.230 nan 0.000 0.424 144 Q N 2.270 122.061 119.800 -0.014 0.000 2.391 144 Q HA 0.678 5.018 4.340 -0.000 0.000 0.279 144 Q C -1.726 174.308 176.000 0.057 0.000 1.028 144 Q CA -0.668 55.141 55.803 0.010 0.000 0.836 144 Q CB 3.115 31.963 28.738 0.183 0.000 1.414 144 Q HN 0.510 nan 8.270 nan 0.000 0.397 145 V N 0.000 119.940 119.914 0.043 0.000 2.409 145 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 145 V CA 0.000 62.334 62.300 0.056 0.000 1.235 145 V CB 0.000 31.856 31.823 0.056 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556