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 2p9k_1_F DATA FIRST_RESID 2 DATA SEQUENCE TATLRPYLSA VRATLQAALC LENFSSQVVE RHNKPEVEVR SSKELLLQPV DATA SEQUENCE TISRNEKEKV LIEGSINSVR VSIAVKQADE IEKILCHKFM RFMMMRAENF DATA SEQUENCE FILRRKPVEG YDISFLITNF HTEQMYKHKL VDFVIHFMEE IDKEISEMKL DATA SEQUENCE SVNARARIVA EEFLKNF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.006 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.876 68.868 0.013 0.000 0.612 3 A N 0.328 123.155 122.820 0.012 0.000 4.395 3 A HA -0.255 4.064 4.320 -0.000 0.000 0.264 3 A C 1.668 179.263 177.584 0.019 0.000 0.822 3 A CA 3.126 55.171 52.037 0.014 0.000 1.118 3 A CB -2.670 16.335 19.000 0.008 0.000 1.060 3 A HN 1.554 nan 8.150 nan 0.000 0.780 4 T N -2.486 112.079 114.554 0.018 0.000 3.043 4 T HA 0.381 4.731 4.350 -0.000 0.000 0.272 4 T C 1.351 176.085 174.700 0.057 0.000 0.990 4 T CA 0.932 63.047 62.100 0.025 0.000 0.897 4 T CB -0.266 68.599 68.868 -0.005 0.000 1.111 4 T HN 0.745 nan 8.240 nan 0.000 0.529 5 L N 1.549 122.810 121.223 0.063 0.000 2.044 5 L HA 0.292 4.632 4.340 -0.000 0.000 0.205 5 L C 2.492 179.441 176.870 0.133 0.000 1.075 5 L CA 1.692 56.598 54.840 0.111 0.000 0.747 5 L CB -0.451 41.655 42.059 0.077 0.000 0.903 5 L HN 0.052 nan 8.230 nan 0.000 0.435 6 R N -0.360 120.190 120.500 0.083 0.000 2.081 6 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 6 R C -0.118 176.226 176.300 0.073 0.000 1.131 6 R CA 1.911 58.050 56.100 0.065 0.000 0.960 6 R CB -1.565 28.762 30.300 0.044 0.000 0.856 6 R HN 0.366 nan 8.270 nan 0.000 0.436 7 P HA -0.151 nan 4.420 nan 0.000 0.217 7 P C 0.915 178.293 177.300 0.131 0.000 1.150 7 P CA 1.028 64.179 63.100 0.086 0.000 0.832 7 P CB -0.226 31.521 31.700 0.077 0.000 0.787 8 Y N 0.669 120.979 120.300 0.015 0.000 2.114 8 Y HA -0.168 4.382 4.550 -0.000 0.000 0.284 8 Y C 1.974 177.886 175.900 0.020 0.000 1.143 8 Y CA 1.475 59.587 58.100 0.019 0.000 1.135 8 Y CB -1.206 37.266 38.460 0.020 0.000 0.980 8 Y HN -0.217 nan 8.280 nan 0.000 0.499 9 L N -0.938 120.250 121.223 -0.060 0.000 2.191 9 L HA -0.198 4.141 4.340 -0.000 0.000 0.212 9 L C 2.452 179.261 176.870 -0.102 0.000 1.103 9 L CA 1.338 56.077 54.840 -0.168 0.000 0.769 9 L CB -0.726 41.302 42.059 -0.053 0.000 0.908 9 L HN 0.158 nan 8.230 nan 0.000 0.438 10 S N 0.080 115.760 115.700 -0.033 0.000 2.368 10 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 10 S C 2.219 176.802 174.600 -0.029 0.000 1.029 10 S CA 1.182 59.371 58.200 -0.017 0.000 0.988 10 S CB -0.133 63.072 63.200 0.009 0.000 0.838 10 S HN 0.495 nan 8.310 nan 0.000 0.462 11 A N 0.954 123.759 122.820 -0.024 0.000 1.930 11 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 11 A C 2.281 179.829 177.584 -0.060 0.000 1.175 11 A CA 1.228 53.254 52.037 -0.018 0.000 0.627 11 A CB -0.722 18.293 19.000 0.025 0.000 0.815 11 A HN 0.341 nan 8.150 nan 0.000 0.443 12 V N 0.080 119.909 119.914 -0.143 0.000 2.270 12 V HA -0.241 3.878 4.120 -0.000 0.000 0.245 12 V C 2.621 178.653 176.094 -0.103 0.000 1.043 12 V CA 2.188 64.386 62.300 -0.170 0.000 1.014 12 V CB -0.816 30.810 31.823 -0.328 0.000 0.645 12 V HN 0.678 nan 8.190 nan 0.000 0.447 13 R N 0.439 120.885 120.500 -0.089 0.000 2.094 13 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 13 R C 2.312 178.594 176.300 -0.030 0.000 1.137 13 R CA 2.027 58.097 56.100 -0.050 0.000 0.943 13 R CB -0.579 29.702 30.300 -0.031 0.000 0.850 13 R HN 0.473 nan 8.270 nan 0.000 0.433 14 A N -0.022 122.783 122.820 -0.025 0.000 1.940 14 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 14 A C 2.176 179.752 177.584 -0.014 0.000 1.176 14 A CA 2.188 54.217 52.037 -0.014 0.000 0.631 14 A CB -0.883 18.111 19.000 -0.009 0.000 0.814 14 A HN 0.552 nan 8.150 nan 0.000 0.446 15 T N 0.340 114.880 114.554 -0.022 0.000 2.821 15 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 15 T C 1.792 176.480 174.700 -0.021 0.000 1.046 15 T CA 1.355 63.443 62.100 -0.019 0.000 1.139 15 T CB -0.353 68.502 68.868 -0.022 0.000 0.871 15 T HN 0.368 nan 8.240 nan 0.000 0.454 16 L N 0.842 122.047 121.223 -0.029 0.000 2.083 16 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 16 L C 2.952 179.815 176.870 -0.011 0.000 1.083 16 L CA 1.335 56.159 54.840 -0.027 0.000 0.752 16 L CB -0.565 41.469 42.059 -0.041 0.000 0.899 16 L HN 0.296 nan 8.230 nan 0.000 0.433 17 Q N 0.066 119.863 119.800 -0.004 0.000 2.084 17 Q HA -0.235 4.104 4.340 -0.000 0.000 0.202 17 Q C 2.274 178.277 176.000 0.004 0.000 0.978 17 Q CA 1.831 57.639 55.803 0.008 0.000 0.844 17 Q CB -0.064 28.680 28.738 0.010 0.000 0.898 17 Q HN 0.524 nan 8.270 nan 0.000 0.426 18 A N 0.369 123.188 122.820 -0.002 0.000 1.930 18 A HA -0.026 4.293 4.320 -0.000 0.000 0.217 18 A C 2.166 179.746 177.584 -0.006 0.000 1.175 18 A CA 1.507 53.541 52.037 -0.004 0.000 0.627 18 A CB -0.699 18.297 19.000 -0.006 0.000 0.815 18 A HN 0.530 nan 8.150 nan 0.000 0.443 19 A N -0.841 121.975 122.820 -0.008 0.000 2.021 19 A HA 0.294 4.613 4.320 -0.000 0.000 0.216 19 A C 1.369 178.948 177.584 -0.007 0.000 1.163 19 A CA 0.346 52.377 52.037 -0.011 0.000 0.676 19 A CB -0.311 18.681 19.000 -0.014 0.000 0.818 19 A HN 0.385 nan 8.150 nan 0.000 0.453 20 L N 0.807 122.029 121.223 -0.001 0.000 2.821 20 L HA 0.091 4.431 4.340 -0.000 0.000 0.239 20 L C -0.815 176.060 176.870 0.008 0.000 1.391 20 L CA -0.467 54.377 54.840 0.006 0.000 1.231 20 L CB -0.335 41.732 42.059 0.013 0.000 1.598 20 L HN 0.300 nan 8.230 nan 0.000 0.428 21 C N 1.530 120.829 119.300 -0.002 0.000 2.492 21 C HA 0.499 4.959 4.460 -0.000 0.000 0.284 21 C C 0.291 175.272 174.990 -0.015 0.000 1.082 21 C CA -0.852 58.164 59.018 -0.003 0.000 1.555 21 C CB -0.476 27.261 27.740 -0.004 0.000 1.798 21 C HN 0.393 nan 8.230 nan 0.000 0.413 22 L N 2.561 123.772 121.223 -0.020 0.000 2.303 22 L HA 0.833 5.173 4.340 -0.000 0.000 0.266 22 L C -0.141 176.699 176.870 -0.050 0.000 1.011 22 L CA -0.554 54.263 54.840 -0.039 0.000 0.818 22 L CB 1.592 43.621 42.059 -0.049 0.000 1.326 22 L HN 0.592 nan 8.230 nan 0.000 0.435 23 E N -0.326 119.841 120.200 -0.055 0.000 2.413 23 E HA 0.255 4.605 4.350 -0.000 0.000 0.277 23 E C -1.481 175.072 176.600 -0.079 0.000 0.958 23 E CA -0.938 55.427 56.400 -0.059 0.000 0.779 23 E CB 1.794 31.490 29.700 -0.008 0.000 1.278 23 E HN 0.537 nan 8.360 nan 0.000 0.456 24 N N 1.551 120.175 118.700 -0.127 0.000 2.483 24 N HA 0.054 4.794 4.740 -0.000 0.000 0.264 24 N C -1.512 174.012 175.510 0.023 0.000 1.197 24 N CA 0.254 53.211 53.050 -0.156 0.000 0.927 24 N CB 0.324 38.707 38.487 -0.174 0.000 1.065 24 N HN 0.472 nan 8.380 nan 0.000 0.461 25 F N 2.822 122.719 119.950 -0.088 0.000 2.716 25 F HA 0.258 4.785 4.527 -0.000 0.000 0.354 25 F C -0.392 175.415 175.800 0.012 0.000 1.168 25 F CA -0.603 57.378 58.000 -0.031 0.000 1.045 25 F CB 0.777 39.759 39.000 -0.029 0.000 1.311 25 F HN 0.245 nan 8.300 nan 0.000 0.477 26 S N 2.802 118.268 115.700 -0.390 0.000 2.562 26 S HA 0.098 4.567 4.470 -0.000 0.000 0.281 26 S C 0.247 174.694 174.600 -0.255 0.000 1.333 26 S CA -0.420 57.650 58.200 -0.218 0.000 1.052 26 S CB 1.193 64.270 63.200 -0.205 0.000 0.884 26 S HN 0.709 nan 8.310 nan 0.000 0.506 27 S N 1.186 116.897 115.700 0.019 0.000 2.558 27 S HA 0.001 4.471 4.470 -0.000 0.000 0.288 27 S C 1.043 175.666 174.600 0.037 0.000 1.318 27 S CA -0.171 58.098 58.200 0.114 0.000 1.056 27 S CB 0.319 63.603 63.200 0.141 0.000 0.853 27 S HN 0.736 nan 8.310 nan 0.000 0.505 28 Q N 2.762 122.643 119.800 0.135 0.000 2.376 28 Q HA 0.058 4.398 4.340 -0.000 0.000 0.206 28 Q C 1.748 177.777 176.000 0.048 0.000 0.921 28 Q CA 0.545 56.400 55.803 0.086 0.000 0.911 28 Q CB 0.151 28.990 28.738 0.168 0.000 1.032 28 Q HN 0.669 nan 8.270 nan 0.000 0.510 29 V N 0.065 120.009 119.914 0.050 0.000 2.500 29 V HA 0.007 4.127 4.120 -0.000 0.000 0.243 29 V C 0.776 176.840 176.094 -0.050 0.000 1.039 29 V CA 0.726 63.031 62.300 0.007 0.000 1.053 29 V CB 0.690 32.523 31.823 0.017 0.000 0.695 29 V HN -0.028 nan 8.190 nan 0.000 0.463 30 V N 1.131 120.992 119.914 -0.088 0.000 2.409 30 V HA 0.327 4.446 4.120 -0.000 0.000 0.291 30 V C 0.141 176.126 176.094 -0.181 0.000 1.020 30 V CA -0.900 61.254 62.300 -0.245 0.000 0.848 30 V CB 1.647 33.111 31.823 -0.598 0.000 0.990 30 V HN 0.356 nan 8.190 nan 0.000 0.430 31 E N 5.277 125.395 120.200 -0.138 0.000 2.729 31 E HA -0.068 4.282 4.350 -0.000 0.000 0.246 31 E C 0.654 177.276 176.600 0.038 0.000 0.984 31 E CA 0.441 56.813 56.400 -0.046 0.000 0.951 31 E CB -0.052 29.625 29.700 -0.038 0.000 0.914 31 E HN 0.635 nan 8.360 nan 0.000 0.509 32 R N 2.501 123.036 120.500 0.058 0.000 3.651 32 R HA -0.199 4.141 4.340 -0.000 0.000 0.292 32 R C -0.148 176.275 176.300 0.204 0.000 1.161 32 R CA 0.832 56.992 56.100 0.099 0.000 0.787 32 R CB -1.820 28.526 30.300 0.076 0.000 1.249 32 R HN 0.659 nan 8.270 nan 0.000 0.476 33 H N -0.317 118.755 119.070 0.004 0.000 2.559 33 H HA 0.378 4.934 4.556 -0.000 0.000 0.343 33 H C 0.088 175.438 175.328 0.036 0.000 1.209 33 H CA -0.998 55.060 56.048 0.018 0.000 1.287 33 H CB 1.509 31.287 29.762 0.026 0.000 1.650 33 H HN -0.008 nan 8.280 nan 0.000 0.567 34 N N 1.672 120.460 118.700 0.147 0.000 2.571 34 N HA 0.128 4.868 4.740 -0.000 0.000 0.286 34 N C -1.774 173.831 175.510 0.158 0.000 1.138 34 N CA -0.433 52.713 53.050 0.160 0.000 0.859 34 N CB 1.269 39.859 38.487 0.171 0.000 1.414 34 N HN 0.588 nan 8.380 nan 0.000 0.529 35 K N 2.299 122.810 120.400 0.185 0.000 2.426 35 K HA 0.510 4.830 4.320 -0.000 0.000 0.251 35 K C -2.625 174.062 176.600 0.145 0.000 0.941 35 K CA -1.816 54.561 56.287 0.150 0.000 0.808 35 K CB 2.534 35.116 32.500 0.136 0.000 1.265 35 K HN 0.300 nan 8.250 nan 0.000 0.432 36 P HA -0.039 nan 4.420 nan 0.000 0.263 36 P C -0.052 177.283 177.300 0.058 0.000 1.247 36 P CA 0.250 63.403 63.100 0.088 0.000 0.876 36 P CB 0.641 32.390 31.700 0.082 0.000 0.928 37 E N 2.445 122.667 120.200 0.037 0.000 2.130 37 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 37 E C 1.745 178.340 176.600 -0.007 0.000 0.998 37 E CA 0.898 57.298 56.400 0.001 0.000 0.806 37 E CB -0.683 28.970 29.700 -0.078 0.000 0.738 37 E HN 0.260 nan 8.360 nan 0.000 0.459 38 V N 1.297 121.207 119.914 -0.006 0.000 2.720 38 V HA -0.196 3.924 4.120 -0.000 0.000 0.256 38 V C 1.905 178.003 176.094 0.006 0.000 1.082 38 V CA 1.633 63.930 62.300 -0.006 0.000 1.101 38 V CB -0.039 31.782 31.823 -0.004 0.000 0.693 38 V HN 0.124 nan 8.190 nan 0.000 0.479 39 E N -0.064 120.147 120.200 0.019 0.000 2.075 39 E HA -0.047 4.302 4.350 -0.000 0.000 0.190 39 E C 2.179 178.794 176.600 0.024 0.000 0.969 39 E CA 1.638 58.051 56.400 0.023 0.000 0.815 39 E CB -0.310 29.410 29.700 0.032 0.000 0.776 39 E HN 0.660 nan 8.360 nan 0.000 0.457 40 V N -0.808 119.124 119.914 0.031 0.000 2.788 40 V HA 0.074 4.193 4.120 -0.000 0.000 0.251 40 V C 0.741 176.849 176.094 0.022 0.000 1.068 40 V CA 0.507 62.827 62.300 0.033 0.000 1.090 40 V CB -0.774 31.079 31.823 0.050 0.000 0.710 40 V HN 0.178 nan 8.190 nan 0.000 0.467 41 R N 1.264 121.771 120.500 0.013 0.000 3.387 41 R HA -0.176 4.164 4.340 -0.000 0.000 0.254 41 R C 1.151 177.454 176.300 0.006 0.000 1.006 41 R CA 0.791 56.892 56.100 0.002 0.000 0.677 41 R CB -2.639 27.663 30.300 0.002 0.000 1.063 41 R HN 0.871 nan 8.270 nan 0.000 0.453 42 S N -1.966 113.742 115.700 0.014 0.000 2.575 42 S HA 0.156 4.625 4.470 -0.000 0.000 0.215 42 S C 0.320 174.928 174.600 0.014 0.000 0.966 42 S CA -0.269 57.941 58.200 0.017 0.000 0.911 42 S CB 0.809 64.025 63.200 0.027 0.000 0.780 42 S HN 0.218 nan 8.310 nan 0.000 0.514 43 S N 1.792 117.493 115.700 0.001 0.000 2.496 43 S HA 0.357 4.827 4.470 -0.000 0.000 0.221 43 S C 0.525 175.108 174.600 -0.028 0.000 1.260 43 S CA -0.940 57.256 58.200 -0.006 0.000 1.181 43 S CB 1.290 64.490 63.200 -0.000 0.000 1.136 43 S HN 0.093 nan 8.310 nan 0.000 0.467 44 K N 2.413 122.802 120.400 -0.018 0.000 2.077 44 K HA -0.216 4.104 4.320 -0.000 0.000 0.213 44 K C 2.116 178.695 176.600 -0.035 0.000 1.051 44 K CA 1.814 58.087 56.287 -0.022 0.000 0.929 44 K CB -0.228 32.265 32.500 -0.012 0.000 0.715 44 K HN 0.791 nan 8.250 nan 0.000 0.451 45 E N 1.511 121.689 120.200 -0.036 0.000 2.265 45 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 45 E C 1.831 178.381 176.600 -0.083 0.000 0.996 45 E CA 1.008 57.381 56.400 -0.045 0.000 0.832 45 E CB -0.454 29.229 29.700 -0.029 0.000 0.756 45 E HN 0.380 nan 8.360 nan 0.000 0.491 46 L N 0.599 121.749 121.223 -0.121 0.000 2.554 46 L HA 0.203 4.542 4.340 -0.000 0.000 0.226 46 L C 1.024 177.805 176.870 -0.148 0.000 1.137 46 L CA -0.014 54.704 54.840 -0.203 0.000 0.863 46 L CB -0.169 41.690 42.059 -0.333 0.000 0.985 46 L HN -0.014 nan 8.230 nan 0.000 0.451 47 L N 0.790 121.957 121.223 -0.093 0.000 2.312 47 L HA 0.366 4.706 4.340 -0.000 0.000 0.281 47 L C -0.036 176.803 176.870 -0.052 0.000 1.070 47 L CA -0.349 54.452 54.840 -0.066 0.000 0.805 47 L CB 1.404 43.437 42.059 -0.044 0.000 1.174 47 L HN -0.000 nan 8.230 nan 0.000 0.434 48 L N 1.473 122.669 121.223 -0.045 0.000 2.448 48 L HA 0.348 4.688 4.340 -0.000 0.000 0.258 48 L C 0.144 177.001 176.870 -0.023 0.000 1.104 48 L CA -0.794 54.026 54.840 -0.034 0.000 0.800 48 L CB 0.994 43.033 42.059 -0.033 0.000 1.241 48 L HN 0.517 nan 8.230 nan 0.000 0.472 49 Q N 1.119 120.909 119.800 -0.016 0.000 2.332 49 Q HA 0.228 4.567 4.340 -0.000 0.000 0.263 49 Q C -2.339 173.657 176.000 -0.007 0.000 0.979 49 Q CA -1.082 54.716 55.803 -0.009 0.000 0.885 49 Q CB 0.861 29.596 28.738 -0.004 0.000 1.218 49 Q HN 0.139 nan 8.270 nan 0.000 0.405 50 P HA 0.173 nan 4.420 nan 0.000 0.275 50 P C -1.424 175.880 177.300 0.007 0.000 1.227 50 P CA -0.392 62.707 63.100 -0.001 0.000 0.781 50 P CB 0.898 32.600 31.700 0.004 0.000 0.906 51 V N -0.661 119.257 119.914 0.007 0.000 3.078 51 V HA 0.844 4.964 4.120 -0.000 0.000 0.311 51 V C -0.654 175.458 176.094 0.029 0.000 1.138 51 V CA -0.589 61.721 62.300 0.018 0.000 1.007 51 V CB 2.143 33.974 31.823 0.013 0.000 1.045 51 V HN 0.453 nan 8.190 nan 0.000 0.432 52 T N 2.999 117.583 114.554 0.050 0.000 2.893 52 T HA 0.813 5.163 4.350 -0.000 0.000 0.293 52 T C -1.049 173.707 174.700 0.093 0.000 1.027 52 T CA -0.176 61.972 62.100 0.080 0.000 0.988 52 T CB 1.603 70.534 68.868 0.104 0.000 1.043 52 T HN 0.649 nan 8.240 nan 0.000 0.461 53 I N 2.713 123.362 120.570 0.132 0.000 2.447 53 I HA 0.468 4.637 4.170 -0.000 0.000 0.287 53 I C 0.077 176.378 176.117 0.306 0.000 1.023 53 I CA -0.462 60.943 61.300 0.175 0.000 1.083 53 I CB 1.936 40.010 38.000 0.123 0.000 1.245 53 I HN 0.687 nan 8.210 nan 0.000 0.434 54 S N 5.269 121.106 115.700 0.229 0.000 2.482 54 S HA 0.578 5.048 4.470 -0.000 0.000 0.303 54 S C 0.605 175.199 174.600 -0.010 0.000 1.091 54 S CA -0.849 57.433 58.200 0.137 0.000 1.057 54 S CB 2.279 65.517 63.200 0.064 0.000 1.031 54 S HN 0.721 nan 8.310 nan 0.000 0.485 55 R N 1.822 122.086 120.500 -0.393 0.000 2.140 55 R HA 0.079 4.419 4.340 -0.000 0.000 0.213 55 R C 0.088 176.243 176.300 -0.242 0.000 1.059 55 R CA 1.548 57.329 56.100 -0.532 0.000 1.000 55 R CB -0.135 29.501 30.300 -1.106 0.000 0.910 55 R HN 0.911 nan 8.270 nan 0.000 0.455 56 N N -2.421 116.166 118.700 -0.188 0.000 3.547 56 N HA -0.030 4.709 4.740 -0.000 0.000 0.347 56 N C -0.400 175.068 175.510 -0.070 0.000 1.533 56 N CA -0.703 52.285 53.050 -0.104 0.000 0.848 56 N CB 0.151 38.575 38.487 -0.104 0.000 2.112 56 N HN -0.164 nan 8.380 nan 0.000 0.527 57 E N -0.632 119.536 120.200 -0.052 0.000 2.358 57 E HA 0.076 4.426 4.350 -0.000 0.000 0.195 57 E C 0.530 177.105 176.600 -0.041 0.000 1.010 57 E CA 0.675 57.053 56.400 -0.037 0.000 0.856 57 E CB 0.119 29.800 29.700 -0.031 0.000 0.795 57 E HN 0.315 nan 8.360 nan 0.000 0.504 58 K N 0.809 121.179 120.400 -0.051 0.000 2.225 58 K HA 0.115 4.435 4.320 -0.000 0.000 0.204 58 K C 0.410 176.987 176.600 -0.038 0.000 1.047 58 K CA 0.392 56.651 56.287 -0.046 0.000 0.970 58 K CB 0.169 32.644 32.500 -0.042 0.000 0.939 58 K HN 0.054 nan 8.250 nan 0.000 0.472 59 E N 2.814 122.973 120.200 -0.068 0.000 2.217 59 E HA 0.079 4.429 4.350 -0.000 0.000 0.279 59 E C -0.371 176.206 176.600 -0.039 0.000 1.068 59 E CA 0.072 56.431 56.400 -0.068 0.000 0.882 59 E CB 0.543 30.131 29.700 -0.187 0.000 1.039 59 E HN 0.153 nan 8.360 nan 0.000 0.418 60 K N -0.502 119.994 120.400 0.159 0.000 2.579 60 K HA 0.649 4.968 4.320 -0.000 0.000 0.284 60 K C -1.456 175.368 176.600 0.372 0.000 0.990 60 K CA -0.958 55.502 56.287 0.288 0.000 0.880 60 K CB 1.521 34.145 32.500 0.206 0.000 1.488 60 K HN 0.159 nan 8.250 nan 0.000 0.425 61 V N 1.491 121.597 119.914 0.320 0.000 2.638 61 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 61 V C -1.428 174.728 176.094 0.103 0.000 1.052 61 V CA -0.884 61.528 62.300 0.187 0.000 0.885 61 V CB 1.584 33.458 31.823 0.085 0.000 0.999 61 V HN 0.710 nan 8.190 nan 0.000 0.424 62 L N 6.404 127.606 121.223 -0.036 0.000 2.305 62 L HA 0.689 5.029 4.340 -0.000 0.000 0.284 62 L C -0.794 176.013 176.870 -0.106 0.000 1.013 62 L CA 0.188 54.967 54.840 -0.102 0.000 0.819 62 L CB 1.135 43.003 42.059 -0.317 0.000 1.227 62 L HN 0.576 nan 8.230 nan 0.000 0.417 63 I N 4.942 125.482 120.570 -0.050 0.000 2.382 63 I HA 0.341 4.511 4.170 -0.000 0.000 0.285 63 I C -0.484 175.613 176.117 -0.034 0.000 1.007 63 I CA -0.359 60.917 61.300 -0.040 0.000 1.142 63 I CB 1.342 39.327 38.000 -0.026 0.000 1.289 63 I HN 0.609 nan 8.210 nan 0.000 0.453 64 E N 5.234 125.411 120.200 -0.038 0.000 2.073 64 E HA 0.438 4.787 4.350 -0.000 0.000 0.269 64 E C 0.079 176.666 176.600 -0.022 0.000 0.917 64 E CA -0.452 55.931 56.400 -0.029 0.000 0.757 64 E CB 1.856 31.536 29.700 -0.034 0.000 1.111 64 E HN 0.734 nan 8.360 nan 0.000 0.410 65 G N 1.481 110.267 108.800 -0.023 0.000 2.462 65 G HA2 0.561 4.521 3.960 -0.000 0.000 0.319 65 G HA3 0.561 4.521 3.960 -0.000 0.000 0.319 65 G C -0.377 174.501 174.900 -0.037 0.000 1.171 65 G CA -0.315 44.770 45.100 -0.025 0.000 0.920 65 G HN 0.458 nan 8.290 nan 0.000 0.499 66 S N -0.399 115.273 115.700 -0.047 0.000 2.656 66 S HA 0.342 4.812 4.470 -0.000 0.000 0.273 66 S C 0.959 175.501 174.600 -0.097 0.000 1.168 66 S CA -0.554 57.600 58.200 -0.077 0.000 0.817 66 S CB 1.064 64.220 63.200 -0.073 0.000 1.146 66 S HN 0.647 nan 8.310 nan 0.000 0.475 67 I N 1.125 121.598 120.570 -0.163 0.000 2.454 67 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 67 I C 1.129 177.180 176.117 -0.109 0.000 1.156 67 I CA 2.010 63.207 61.300 -0.172 0.000 1.433 67 I CB -0.236 37.560 38.000 -0.340 0.000 1.082 67 I HN 0.839 nan 8.210 nan 0.000 0.432 68 N N -0.695 117.949 118.700 -0.092 0.000 2.160 68 N HA 0.076 4.816 4.740 -0.000 0.000 0.226 68 N C -0.530 174.960 175.510 -0.034 0.000 1.256 68 N CA 0.246 53.267 53.050 -0.049 0.000 0.890 68 N CB 0.423 38.915 38.487 0.008 0.000 1.116 68 N HN 0.247 nan 8.380 nan 0.000 0.517 69 S N -1.618 114.070 115.700 -0.021 0.000 2.567 69 S HA 0.695 5.165 4.470 -0.000 0.000 0.270 69 S C -1.472 173.134 174.600 0.010 0.000 1.152 69 S CA -0.745 57.463 58.200 0.013 0.000 0.835 69 S CB 1.816 65.038 63.200 0.037 0.000 1.115 69 S HN -0.068 nan 8.310 nan 0.000 0.459 70 V N 1.158 121.092 119.914 0.033 0.000 2.733 70 V HA 0.628 4.748 4.120 -0.000 0.000 0.306 70 V C -0.439 175.677 176.094 0.037 0.000 1.084 70 V CA -0.621 61.692 62.300 0.021 0.000 0.905 70 V CB 1.951 33.782 31.823 0.014 0.000 1.010 70 V HN 0.975 nan 8.190 nan 0.000 0.424 71 R N 3.190 123.700 120.500 0.015 0.000 2.295 71 R HA 0.777 5.117 4.340 -0.000 0.000 0.324 71 R C -1.565 174.732 176.300 -0.005 0.000 0.968 71 R CA -0.315 55.793 56.100 0.014 0.000 0.837 71 R CB 1.659 31.952 30.300 -0.011 0.000 1.133 71 R HN 0.544 nan 8.270 nan 0.000 0.450 72 V N 3.496 123.433 119.914 0.038 0.000 2.409 72 V HA 0.380 4.500 4.120 -0.000 0.000 0.291 72 V C -0.592 175.523 176.094 0.034 0.000 1.020 72 V CA -0.642 61.677 62.300 0.032 0.000 0.848 72 V CB 1.803 33.665 31.823 0.065 0.000 0.990 72 V HN 0.794 nan 8.190 nan 0.000 0.430 73 S N 5.744 121.372 115.700 -0.120 0.000 2.473 73 S HA 0.730 5.200 4.470 -0.000 0.000 0.307 73 S C -0.461 174.105 174.600 -0.057 0.000 1.094 73 S CA -0.430 57.641 58.200 -0.215 0.000 1.070 73 S CB 1.381 64.136 63.200 -0.741 0.000 1.019 73 S HN 0.545 nan 8.310 nan 0.000 0.480 74 I N 2.246 122.910 120.570 0.157 0.000 2.433 74 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 74 I C 0.012 176.336 176.117 0.345 0.000 1.001 74 I CA -0.841 60.623 61.300 0.273 0.000 1.119 74 I CB 1.667 39.830 38.000 0.272 0.000 1.289 74 I HN 0.667 nan 8.210 nan 0.000 0.438 75 A N 6.919 129.944 122.820 0.342 0.000 2.341 75 A HA 0.585 4.905 4.320 -0.000 0.000 0.326 75 A C -0.225 177.442 177.584 0.138 0.000 1.402 75 A CA -0.458 51.696 52.037 0.196 0.000 0.957 75 A CB 0.175 19.236 19.000 0.102 0.000 1.151 75 A HN 0.475 nan 8.150 nan 0.000 0.533 76 V N 3.197 123.175 119.914 0.107 0.000 2.715 76 V HA 0.070 4.189 4.120 -0.000 0.000 0.299 76 V C 1.013 177.134 176.094 0.045 0.000 1.054 76 V CA -0.377 61.969 62.300 0.077 0.000 1.077 76 V CB 0.936 32.794 31.823 0.058 0.000 0.972 76 V HN 0.905 nan 8.190 nan 0.000 0.484 77 K N 3.932 124.352 120.400 0.034 0.000 2.484 77 K HA 0.111 4.431 4.320 -0.000 0.000 0.280 77 K C -0.378 176.230 176.600 0.013 0.000 1.013 77 K CA 0.298 56.591 56.287 0.010 0.000 1.029 77 K CB 0.198 32.699 32.500 0.002 0.000 0.902 77 K HN 0.769 nan 8.250 nan 0.000 0.481 78 Q N 3.155 122.959 119.800 0.006 0.000 3.147 78 Q HA 0.197 4.537 4.340 -0.000 0.000 0.224 78 Q C -0.054 175.946 176.000 -0.001 0.000 0.901 78 Q CA -0.374 55.434 55.803 0.009 0.000 0.729 78 Q CB 1.725 30.474 28.738 0.018 0.000 1.363 78 Q HN 0.799 nan 8.270 nan 0.000 0.467 79 A N 1.785 124.603 122.820 -0.004 0.000 1.969 79 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 79 A C 0.636 178.215 177.584 -0.008 0.000 1.169 79 A CA 2.001 54.033 52.037 -0.009 0.000 0.635 79 A CB -0.015 18.978 19.000 -0.010 0.000 0.810 79 A HN 0.729 nan 8.150 nan 0.000 0.445 80 D N -3.629 116.767 120.400 -0.006 0.000 2.798 80 D HA 0.289 4.929 4.640 -0.000 0.000 0.308 80 D C 0.352 176.649 176.300 -0.005 0.000 1.187 80 D CA -0.394 53.602 54.000 -0.007 0.000 1.033 80 D CB -0.098 40.697 40.800 -0.008 0.000 1.445 80 D HN 0.013 nan 8.370 nan 0.000 0.550 81 E N -0.802 119.393 120.200 -0.007 0.000 2.051 81 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 81 E C 1.783 178.381 176.600 -0.003 0.000 0.991 81 E CA 0.882 57.278 56.400 -0.007 0.000 0.799 81 E CB -0.157 29.536 29.700 -0.012 0.000 0.748 81 E HN 0.403 nan 8.360 nan 0.000 0.449 82 I N 1.765 122.332 120.570 -0.005 0.000 2.361 82 I HA -0.244 3.925 4.170 -0.000 0.000 0.251 82 I C 1.724 177.843 176.117 0.003 0.000 1.133 82 I CA 1.583 62.880 61.300 -0.004 0.000 1.413 82 I CB -0.066 37.928 38.000 -0.010 0.000 1.073 82 I HN 0.072 nan 8.210 nan 0.000 0.424 83 E N 0.048 120.251 120.200 0.005 0.000 2.112 83 E HA -0.228 4.122 4.350 -0.000 0.000 0.190 83 E C 2.098 178.717 176.600 0.033 0.000 0.979 83 E CA 0.841 57.250 56.400 0.014 0.000 0.814 83 E CB -0.168 29.537 29.700 0.008 0.000 0.762 83 E HN 0.483 nan 8.360 nan 0.000 0.460 84 K N 1.455 121.871 120.400 0.027 0.000 2.032 84 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 84 K C 2.341 178.982 176.600 0.068 0.000 1.048 84 K CA 1.787 58.099 56.287 0.040 0.000 0.927 84 K CB -0.224 32.285 32.500 0.015 0.000 0.712 84 K HN 0.141 nan 8.250 nan 0.000 0.441 85 I N -0.992 119.605 120.570 0.045 0.000 2.439 85 I HA -0.133 4.036 4.170 -0.000 0.000 0.251 85 I C 1.866 178.044 176.117 0.101 0.000 1.139 85 I CA 1.179 62.517 61.300 0.063 0.000 1.438 85 I CB -0.262 37.751 38.000 0.022 0.000 1.085 85 I HN 0.080 nan 8.210 nan 0.000 0.427 86 L N 0.104 121.368 121.223 0.068 0.000 2.056 86 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 86 L C 2.849 179.795 176.870 0.127 0.000 1.078 86 L CA 1.575 56.453 54.840 0.062 0.000 0.749 86 L CB -0.598 41.469 42.059 0.013 0.000 0.901 86 L HN 0.608 nan 8.230 nan 0.000 0.433 87 C N -0.870 118.510 119.300 0.134 0.000 2.432 87 C HA -0.227 4.232 4.460 -0.000 0.000 0.277 87 C C 2.911 178.005 174.990 0.173 0.000 1.249 87 C CA 0.869 59.984 59.018 0.161 0.000 1.725 87 C CB -0.968 26.839 27.740 0.111 0.000 2.028 87 C HN 0.566 nan 8.230 nan 0.000 0.477 88 H N 0.722 119.842 119.070 0.084 0.000 2.353 88 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 88 H C 2.190 177.583 175.328 0.108 0.000 1.090 88 H CA 1.985 58.078 56.048 0.075 0.000 1.327 88 H CB -0.178 29.614 29.762 0.050 0.000 1.383 88 H HN 0.557 nan 8.280 nan 0.000 0.508 89 K N -0.497 120.045 120.400 0.237 0.000 2.057 89 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 89 K C 2.135 178.894 176.600 0.264 0.000 1.050 89 K CA 1.020 57.436 56.287 0.215 0.000 0.935 89 K CB -0.201 32.403 32.500 0.172 0.000 0.715 89 K HN 0.117 nan 8.250 nan 0.000 0.439 90 F N 1.948 121.927 119.950 0.049 0.000 2.146 90 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 90 F C 1.967 177.832 175.800 0.110 0.000 1.096 90 F CA 1.289 59.319 58.000 0.049 0.000 1.275 90 F CB -0.220 38.772 39.000 -0.013 0.000 1.008 90 F HN -0.072 nan 8.300 nan 0.000 0.480 91 M N -0.081 119.536 119.600 0.027 0.000 2.132 91 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 91 M C 2.340 178.595 176.300 -0.075 0.000 1.065 91 M CA 1.409 56.636 55.300 -0.123 0.000 1.122 91 M CB -1.546 30.969 32.600 -0.141 0.000 1.365 91 M HN 0.161 nan 8.290 nan 0.000 0.411 92 R N -0.313 120.153 120.500 -0.057 0.000 2.081 92 R HA -0.181 4.158 4.340 -0.000 0.000 0.235 92 R C 2.249 178.591 176.300 0.070 0.000 1.131 92 R CA 1.441 57.518 56.100 -0.038 0.000 0.960 92 R CB -0.484 29.797 30.300 -0.030 0.000 0.856 92 R HN 0.236 nan 8.270 nan 0.000 0.436 93 F N 1.028 121.005 119.950 0.045 0.000 2.065 93 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 93 F C 2.116 177.968 175.800 0.087 0.000 1.112 93 F CA 2.038 60.099 58.000 0.102 0.000 1.212 93 F CB -0.119 39.013 39.000 0.219 0.000 0.975 93 F HN 0.016 nan 8.300 nan 0.000 0.476 94 M N -0.629 119.147 119.600 0.292 0.000 2.099 94 M HA -0.250 4.230 4.480 -0.000 0.000 0.262 94 M C 2.336 178.628 176.300 -0.013 0.000 1.067 94 M CA 1.799 57.210 55.300 0.186 0.000 1.124 94 M CB -0.499 32.171 32.600 0.116 0.000 1.353 94 M HN 0.237 nan 8.290 nan 0.000 0.410 95 M N -0.383 119.162 119.600 -0.091 0.000 2.149 95 M HA -0.251 4.229 4.480 -0.000 0.000 0.261 95 M C 2.362 178.600 176.300 -0.104 0.000 1.064 95 M CA 1.553 56.774 55.300 -0.133 0.000 1.102 95 M CB -0.446 32.072 32.600 -0.136 0.000 1.369 95 M HN 0.374 nan 8.290 nan 0.000 0.408 96 M N 0.012 119.546 119.600 -0.110 0.000 2.358 96 M HA -0.178 4.302 4.480 -0.000 0.000 0.264 96 M C 1.028 177.251 176.300 -0.127 0.000 1.064 96 M CA 1.710 56.937 55.300 -0.122 0.000 1.093 96 M CB 0.019 32.522 32.600 -0.162 0.000 1.401 96 M HN 0.093 nan 8.290 nan 0.000 0.440 97 R N -0.445 119.979 120.500 -0.126 0.000 2.515 97 R HA 0.291 4.630 4.340 -0.000 0.000 0.294 97 R C 1.689 177.979 176.300 -0.016 0.000 1.021 97 R CA 0.243 56.292 56.100 -0.085 0.000 1.081 97 R CB -0.044 30.198 30.300 -0.096 0.000 1.263 97 R HN 0.337 nan 8.270 nan 0.000 0.557 98 A N 1.748 124.543 122.820 -0.042 0.000 1.927 98 A HA -0.276 4.043 4.320 -0.000 0.000 0.220 98 A C 1.843 179.407 177.584 -0.033 0.000 1.185 98 A CA 1.605 53.612 52.037 -0.050 0.000 0.639 98 A CB -0.217 18.733 19.000 -0.084 0.000 0.820 98 A HN 0.397 nan 8.150 nan 0.000 0.451 99 E N -0.380 119.799 120.200 -0.035 0.000 2.130 99 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 99 E C 1.528 178.075 176.600 -0.089 0.000 0.998 99 E CA 1.274 57.663 56.400 -0.018 0.000 0.806 99 E CB -0.189 29.506 29.700 -0.008 0.000 0.738 99 E HN 0.607 nan 8.360 nan 0.000 0.459 100 N N -0.355 118.247 118.700 -0.163 0.000 2.457 100 N HA -0.058 4.682 4.740 -0.000 0.000 0.180 100 N C 0.170 175.216 175.510 -0.774 0.000 1.050 100 N CA 0.589 53.433 53.050 -0.343 0.000 0.906 100 N CB 0.142 38.490 38.487 -0.230 0.000 0.968 100 N HN 0.093 nan 8.380 nan 0.000 0.445 101 F N 1.436 121.000 119.950 -0.644 0.000 2.883 101 F HA 0.134 4.661 4.527 -0.000 0.000 0.312 101 F C 0.391 175.870 175.800 -0.534 0.000 1.246 101 F CA -0.958 56.667 58.000 -0.625 0.000 1.238 101 F CB -0.328 38.492 39.000 -0.300 0.000 1.195 101 F HN -0.173 nan 8.300 nan 0.000 0.526 102 F N -0.106 119.894 119.950 0.082 0.000 2.229 102 F HA -0.302 4.225 4.527 -0.001 0.000 0.300 102 F C 1.765 177.507 175.800 -0.096 0.000 1.043 102 F CA 1.034 59.045 58.000 0.018 0.000 1.339 102 F CB -1.562 37.461 39.000 0.038 0.000 1.076 102 F HN 0.256 nan 8.300 nan 0.000 0.518 103 I N -2.382 118.202 120.570 0.023 0.000 3.861 103 I HA 0.279 4.449 4.170 -0.000 0.000 0.329 103 I C 0.206 176.329 176.117 0.009 0.000 1.321 103 I CA -0.022 61.222 61.300 -0.092 0.000 1.126 103 I CB -0.013 37.904 38.000 -0.138 0.000 1.018 103 I HN 0.013 nan 8.210 nan 0.000 0.407 104 L N 2.094 123.231 121.223 -0.143 0.000 2.325 104 L HA 0.492 4.831 4.340 -0.000 0.000 0.279 104 L C 0.254 176.982 176.870 -0.237 0.000 1.054 104 L CA -0.613 53.989 54.840 -0.397 0.000 0.804 104 L CB 1.635 43.311 42.059 -0.639 0.000 1.200 104 L HN 0.276 nan 8.230 nan 0.000 0.436 105 R N 1.841 122.173 120.500 -0.279 0.000 2.410 105 R HA 0.216 4.556 4.340 -0.000 0.000 0.288 105 R C 0.963 177.164 176.300 -0.167 0.000 1.051 105 R CA -0.263 55.741 56.100 -0.160 0.000 1.021 105 R CB 0.974 31.191 30.300 -0.138 0.000 1.032 105 R HN 0.583 nan 8.270 nan 0.000 0.481 106 R N 1.707 122.146 120.500 -0.103 0.000 2.152 106 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 106 R C 0.040 176.286 176.300 -0.090 0.000 1.117 106 R CA 1.374 57.419 56.100 -0.091 0.000 0.981 106 R CB 0.140 30.407 30.300 -0.055 0.000 0.870 106 R HN 0.405 nan 8.270 nan 0.000 0.451 107 K N -0.012 120.341 120.400 -0.079 0.000 2.469 107 K HA 0.354 4.673 4.320 -0.000 0.000 0.254 107 K C -2.711 173.853 176.600 -0.061 0.000 0.939 107 K CA -2.010 54.241 56.287 -0.061 0.000 0.812 107 K CB 2.678 35.161 32.500 -0.028 0.000 1.301 107 K HN -0.179 nan 8.250 nan 0.000 0.433 108 P HA 0.166 nan 4.420 nan 0.000 0.282 108 P C -0.341 176.983 177.300 0.041 0.000 1.259 108 P CA -0.581 62.511 63.100 -0.013 0.000 0.826 108 P CB 0.924 32.631 31.700 0.012 0.000 1.064 109 V N 1.670 121.620 119.914 0.060 0.000 2.673 109 V HA -0.049 4.070 4.120 -0.000 0.000 0.303 109 V C 1.256 177.485 176.094 0.226 0.000 1.046 109 V CA 0.169 62.532 62.300 0.104 0.000 1.126 109 V CB -0.524 31.318 31.823 0.033 0.000 0.934 109 V HN 0.647 nan 8.190 nan 0.000 0.487 110 E N 3.035 123.331 120.200 0.160 0.000 2.608 110 E HA 0.189 4.539 4.350 -0.000 0.000 0.259 110 E C 1.172 177.861 176.600 0.148 0.000 0.951 110 E CA 0.942 57.419 56.400 0.127 0.000 0.945 110 E CB 0.051 29.798 29.700 0.080 0.000 0.916 110 E HN 1.040 nan 8.360 nan 0.000 0.477 111 G N 3.113 111.918 108.800 0.008 0.000 2.176 111 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 111 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 111 G C -0.713 173.829 174.900 -0.597 0.000 0.986 111 G CA 0.205 45.147 45.100 -0.263 0.000 0.643 111 G HN 0.501 nan 8.290 nan 0.000 0.522 112 Y N -0.381 119.934 120.300 0.025 0.000 2.605 112 Y HA 0.559 5.109 4.550 -0.000 0.000 0.343 112 Y C 0.785 176.695 175.900 0.017 0.000 1.036 112 Y CA -0.878 57.239 58.100 0.027 0.000 1.065 112 Y CB 1.165 39.642 38.460 0.028 0.000 1.288 112 Y HN -0.052 nan 8.280 nan 0.000 0.481 113 D N 0.508 121.005 120.400 0.162 0.000 2.271 113 D HA 0.102 4.741 4.640 -0.000 0.000 0.206 113 D C -0.288 176.027 176.300 0.026 0.000 0.967 113 D CA 1.411 55.457 54.000 0.077 0.000 0.867 113 D CB 1.008 41.849 40.800 0.069 0.000 0.960 113 D HN 0.287 nan 8.370 nan 0.000 0.509 114 I N -0.400 120.198 120.570 0.046 0.000 2.842 114 I HA 0.184 4.354 4.170 -0.000 0.000 0.297 114 I C -1.672 174.375 176.117 -0.116 0.000 1.380 114 I CA -0.365 60.885 61.300 -0.082 0.000 1.018 114 I CB 2.383 40.330 38.000 -0.088 0.000 1.311 114 I HN -0.370 nan 8.210 nan 0.000 0.439 115 S N 4.917 120.453 115.700 -0.274 0.000 2.549 115 S HA 0.744 5.213 4.470 -0.000 0.000 0.280 115 S C -1.305 173.034 174.600 -0.435 0.000 1.109 115 S CA -0.368 57.692 58.200 -0.234 0.000 0.905 115 S CB 1.295 64.417 63.200 -0.130 0.000 1.081 115 S HN 0.343 nan 8.310 nan 0.000 0.477 116 F N 1.569 121.433 119.950 -0.143 0.000 2.492 116 F HA 0.694 5.221 4.527 -0.001 0.000 0.327 116 F C -0.339 175.413 175.800 -0.080 0.000 1.079 116 F CA -0.905 57.005 58.000 -0.148 0.000 0.967 116 F CB 1.382 40.294 39.000 -0.147 0.000 1.169 116 F HN 0.316 nan 8.300 nan 0.000 0.472 117 L N 4.642 125.951 121.223 0.145 0.000 2.442 117 L HA 0.552 4.892 4.340 -0.000 0.000 0.261 117 L C -1.219 175.779 176.870 0.213 0.000 1.000 117 L CA -0.157 54.763 54.840 0.134 0.000 0.882 117 L CB 0.443 42.561 42.059 0.099 0.000 1.207 117 L HN 0.443 nan 8.230 nan 0.000 0.443 118 I N 3.906 124.596 120.570 0.200 0.000 2.315 118 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 118 I C 0.681 176.958 176.117 0.268 0.000 1.006 118 I CA -0.232 61.244 61.300 0.294 0.000 1.265 118 I CB 1.575 39.658 38.000 0.137 0.000 1.387 118 I HN 0.667 nan 8.210 nan 0.000 0.475 119 T N 1.387 116.143 114.554 0.337 0.000 2.938 119 T HA 0.222 4.572 4.350 -0.000 0.000 0.285 119 T C 1.133 175.792 174.700 -0.069 0.000 1.028 119 T CA -0.870 61.257 62.100 0.045 0.000 1.005 119 T CB 1.295 70.159 68.868 -0.006 0.000 1.157 119 T HN 0.648 nan 8.240 nan 0.000 0.550 120 N N 0.373 118.952 118.700 -0.201 0.000 2.223 120 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 120 N C 1.461 176.741 175.510 -0.383 0.000 1.016 120 N CA 1.232 54.099 53.050 -0.305 0.000 0.863 120 N CB -0.711 37.527 38.487 -0.415 0.000 0.983 120 N HN 0.641 nan 8.380 nan 0.000 0.429 121 F N 1.099 120.938 119.950 -0.185 0.000 2.269 121 F HA -0.034 4.493 4.527 -0.000 0.000 0.301 121 F C 2.202 177.879 175.800 -0.205 0.000 1.082 121 F CA 1.138 59.008 58.000 -0.217 0.000 1.360 121 F CB -0.410 38.424 39.000 -0.277 0.000 1.041 121 F HN 0.181 nan 8.300 nan 0.000 0.512 122 H N -1.250 117.864 119.070 0.073 0.000 2.343 122 H HA -0.074 4.482 4.556 -0.001 0.000 0.303 122 H C 2.321 177.624 175.328 -0.041 0.000 1.068 122 H CA 1.519 57.564 56.048 -0.005 0.000 1.359 122 H CB -0.377 29.395 29.762 0.017 0.000 1.402 122 H HN 0.168 nan 8.280 nan 0.000 0.515 123 T N -1.093 113.506 114.554 0.074 0.000 3.098 123 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 123 T C 1.542 176.239 174.700 -0.004 0.000 1.145 123 T CA 0.946 63.062 62.100 0.028 0.000 1.092 123 T CB 0.095 68.972 68.868 0.016 0.000 0.908 123 T HN 0.404 nan 8.240 nan 0.000 0.526 124 E N 1.254 121.435 120.200 -0.032 0.000 2.127 124 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 124 E C 2.311 178.881 176.600 -0.049 0.000 0.964 124 E CA 0.602 56.977 56.400 -0.042 0.000 0.832 124 E CB 0.086 29.748 29.700 -0.064 0.000 0.790 124 E HN 0.779 nan 8.360 nan 0.000 0.465 125 Q N -0.025 119.742 119.800 -0.055 0.000 2.280 125 Q HA 0.163 4.502 4.340 -0.000 0.000 0.201 125 Q C 0.120 176.015 176.000 -0.176 0.000 0.890 125 Q CA 0.172 55.911 55.803 -0.107 0.000 0.947 125 Q CB 0.499 29.178 28.738 -0.097 0.000 1.081 125 Q HN 0.111 nan 8.270 nan 0.000 0.502 126 M N 0.830 120.336 119.600 -0.157 0.000 2.421 126 M HA 0.348 4.828 4.480 -0.000 0.000 0.287 126 M C -1.564 174.654 176.300 -0.137 0.000 1.183 126 M CA -0.796 54.377 55.300 -0.211 0.000 0.916 126 M CB 2.517 35.040 32.600 -0.128 0.000 1.701 126 M HN 0.017 nan 8.290 nan 0.000 0.470 127 Y N 2.987 123.239 120.300 -0.080 0.000 2.713 127 Y HA -0.062 4.488 4.550 -0.000 0.000 0.341 127 Y C 1.603 177.406 175.900 -0.161 0.000 1.167 127 Y CA -0.202 57.838 58.100 -0.100 0.000 1.503 127 Y CB 0.367 38.697 38.460 -0.218 0.000 1.199 127 Y HN 0.666 nan 8.280 nan 0.000 0.525 128 K N 2.861 123.345 120.400 0.141 0.000 2.113 128 K HA -0.297 4.022 4.320 -0.000 0.000 0.208 128 K C 1.453 178.090 176.600 0.061 0.000 1.047 128 K CA 2.176 58.513 56.287 0.083 0.000 0.928 128 K CB -0.487 32.072 32.500 0.100 0.000 0.716 128 K HN 0.838 nan 8.250 nan 0.000 0.446 129 H N 0.644 119.761 119.070 0.078 0.000 2.457 129 H HA 0.087 4.643 4.556 -0.000 0.000 0.294 129 H C 1.274 176.643 175.328 0.068 0.000 1.064 129 H CA 0.793 56.870 56.048 0.048 0.000 1.330 129 H CB -0.099 29.672 29.762 0.016 0.000 1.395 129 H HN 0.158 nan 8.280 nan 0.000 0.541 130 K N 0.815 120.948 120.400 -0.444 0.000 2.167 130 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 130 K C 2.551 179.137 176.600 -0.024 0.000 1.052 130 K CA 0.246 56.408 56.287 -0.209 0.000 0.956 130 K CB 0.031 32.407 32.500 -0.207 0.000 0.735 130 K HN 0.327 nan 8.250 nan 0.000 0.451 131 L N 0.629 121.836 121.223 -0.027 0.000 2.093 131 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 131 L C 2.362 179.258 176.870 0.043 0.000 1.085 131 L CA 0.612 55.462 54.840 0.016 0.000 0.755 131 L CB -0.440 41.608 42.059 -0.018 0.000 0.904 131 L HN -0.129 nan 8.230 nan 0.000 0.435 132 V N -0.256 119.672 119.914 0.023 0.000 2.295 132 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 132 V C 2.144 178.256 176.094 0.030 0.000 1.049 132 V CA 1.904 64.211 62.300 0.013 0.000 1.024 132 V CB -0.465 31.376 31.823 0.029 0.000 0.648 132 V HN 0.428 nan 8.190 nan 0.000 0.447 133 D N -0.520 119.916 120.400 0.059 0.000 2.123 133 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 133 D C 1.893 178.257 176.300 0.106 0.000 0.992 133 D CA 1.476 55.520 54.000 0.073 0.000 0.833 133 D CB -0.340 40.502 40.800 0.071 0.000 0.954 133 D HN 0.445 nan 8.370 nan 0.000 0.455 134 F N 1.593 121.550 119.950 0.012 0.000 2.069 134 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 134 F C 2.289 178.120 175.800 0.052 0.000 1.113 134 F CA 1.199 59.238 58.000 0.066 0.000 1.214 134 F CB -0.462 38.541 39.000 0.005 0.000 0.978 134 F HN -0.204 nan 8.300 nan 0.000 0.474 135 V N 0.868 120.718 119.914 -0.106 0.000 2.324 135 V HA -0.350 3.769 4.120 -0.000 0.000 0.250 135 V C 2.472 178.484 176.094 -0.137 0.000 1.060 135 V CA 1.805 63.925 62.300 -0.300 0.000 1.042 135 V CB -0.751 30.886 31.823 -0.310 0.000 0.650 135 V HN 0.363 nan 8.190 nan 0.000 0.450 136 I N -0.087 120.440 120.570 -0.071 0.000 2.252 136 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 136 I C 2.435 178.547 176.117 -0.009 0.000 1.102 136 I CA 2.133 63.412 61.300 -0.035 0.000 1.385 136 I CB -1.483 36.508 38.000 -0.016 0.000 1.064 136 I HN 0.478 nan 8.210 nan 0.000 0.414 137 H N 0.904 119.914 119.070 -0.100 0.000 2.352 137 H HA -0.267 4.288 4.556 -0.000 0.000 0.299 137 H C 2.158 177.422 175.328 -0.106 0.000 1.097 137 H CA 2.009 58.002 56.048 -0.092 0.000 1.311 137 H CB -0.536 29.174 29.762 -0.088 0.000 1.377 137 H HN 0.192 nan 8.280 nan 0.000 0.504 138 F N 0.493 120.151 119.950 -0.487 0.000 2.095 138 F HA -0.227 4.299 4.527 -0.000 0.000 0.298 138 F C 2.348 178.016 175.800 -0.219 0.000 1.104 138 F CA 1.871 59.604 58.000 -0.446 0.000 1.232 138 F CB -0.350 38.350 39.000 -0.501 0.000 0.987 138 F HN 0.212 nan 8.300 nan 0.000 0.475 139 M N -0.034 119.557 119.600 -0.015 0.000 2.080 139 M HA -0.245 4.235 4.480 -0.000 0.000 0.260 139 M C 2.091 178.324 176.300 -0.112 0.000 1.068 139 M CA 2.133 57.412 55.300 -0.035 0.000 1.109 139 M CB -0.595 32.030 32.600 0.041 0.000 1.342 139 M HN 0.195 nan 8.290 nan 0.000 0.405 140 E N -0.225 119.901 120.200 -0.123 0.000 2.047 140 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 140 E C 2.049 178.550 176.600 -0.165 0.000 0.987 140 E CA 0.845 57.180 56.400 -0.108 0.000 0.799 140 E CB -0.030 29.622 29.700 -0.079 0.000 0.752 140 E HN 0.397 nan 8.360 nan 0.000 0.449 141 E N 0.842 120.866 120.200 -0.294 0.000 2.106 141 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 141 E C 2.329 178.820 176.600 -0.182 0.000 0.984 141 E CA 0.813 57.054 56.400 -0.264 0.000 0.806 141 E CB -0.260 29.203 29.700 -0.396 0.000 0.750 141 E HN 0.496 nan 8.360 nan 0.000 0.458 142 I N -0.639 119.765 120.570 -0.276 0.000 2.361 142 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 142 I C 1.516 177.608 176.117 -0.043 0.000 1.133 142 I CA 1.406 62.620 61.300 -0.144 0.000 1.413 142 I CB -0.315 37.459 38.000 -0.377 0.000 1.073 142 I HN -0.221 nan 8.210 nan 0.000 0.424 143 D N 1.978 122.335 120.400 -0.072 0.000 2.117 143 D HA -0.121 4.518 4.640 -0.000 0.000 0.198 143 D C 2.212 178.492 176.300 -0.034 0.000 0.982 143 D CA 1.296 55.276 54.000 -0.033 0.000 0.828 143 D CB -0.116 40.669 40.800 -0.024 0.000 0.967 143 D HN 0.450 nan 8.370 nan 0.000 0.464 144 K N 0.337 120.708 120.400 -0.048 0.000 2.026 144 K HA -0.170 4.149 4.320 -0.000 0.000 0.208 144 K C 2.037 178.605 176.600 -0.055 0.000 1.048 144 K CA 1.060 57.320 56.287 -0.045 0.000 0.929 144 K CB -0.044 32.428 32.500 -0.047 0.000 0.713 144 K HN -0.034 nan 8.250 nan 0.000 0.439 145 E N 1.590 121.752 120.200 -0.062 0.000 2.058 145 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 145 E C 1.754 178.273 176.600 -0.135 0.000 0.997 145 E CA 1.353 57.682 56.400 -0.117 0.000 0.801 145 E CB -0.271 29.344 29.700 -0.143 0.000 0.746 145 E HN 0.248 nan 8.360 nan 0.000 0.450 146 I N 0.116 120.643 120.570 -0.072 0.000 2.264 146 I HA -0.279 3.890 4.170 -0.000 0.000 0.248 146 I C 2.319 178.403 176.117 -0.056 0.000 1.111 146 I CA 1.211 62.478 61.300 -0.055 0.000 1.382 146 I CB -0.258 37.748 38.000 0.010 0.000 1.060 146 I HN 0.085 nan 8.210 nan 0.000 0.418 147 S N 0.023 115.695 115.700 -0.047 0.000 2.368 147 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 147 S C 1.929 176.499 174.600 -0.050 0.000 1.029 147 S CA 1.026 59.202 58.200 -0.040 0.000 0.988 147 S CB -0.135 63.046 63.200 -0.031 0.000 0.838 147 S HN 0.381 nan 8.310 nan 0.000 0.462 148 E N 1.242 121.403 120.200 -0.065 0.000 2.077 148 E HA -0.077 4.272 4.350 -0.000 0.000 0.193 148 E C 2.032 178.583 176.600 -0.082 0.000 0.989 148 E CA 0.968 57.327 56.400 -0.070 0.000 0.800 148 E CB -0.349 29.303 29.700 -0.081 0.000 0.746 148 E HN 0.554 nan 8.360 nan 0.000 0.452 149 M N 0.353 119.888 119.600 -0.109 0.000 2.117 149 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 149 M C 2.424 178.679 176.300 -0.075 0.000 1.065 149 M CA 1.432 56.663 55.300 -0.114 0.000 1.114 149 M CB -0.362 32.145 32.600 -0.155 0.000 1.361 149 M HN -0.060 nan 8.290 nan 0.000 0.408 150 K N 1.165 121.529 120.400 -0.060 0.000 2.063 150 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 150 K C 1.794 178.373 176.600 -0.036 0.000 1.048 150 K CA 1.292 57.555 56.287 -0.041 0.000 0.928 150 K CB -0.129 32.352 32.500 -0.031 0.000 0.713 150 K HN 0.307 nan 8.250 nan 0.000 0.442 151 L N 0.238 121.439 121.223 -0.038 0.000 2.093 151 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 151 L C 2.536 179.386 176.870 -0.033 0.000 1.085 151 L CA 0.916 55.737 54.840 -0.031 0.000 0.755 151 L CB -0.387 41.654 42.059 -0.030 0.000 0.904 151 L HN 0.181 nan 8.230 nan 0.000 0.435 152 S N -0.334 115.340 115.700 -0.043 0.000 2.348 152 S HA -0.156 4.314 4.470 -0.000 0.000 0.221 152 S C 2.049 176.627 174.600 -0.037 0.000 1.033 152 S CA 1.292 59.467 58.200 -0.043 0.000 1.010 152 S CB -0.156 63.009 63.200 -0.058 0.000 0.891 152 S HN 0.144 nan 8.310 nan 0.000 0.442 153 V N 2.262 122.153 119.914 -0.039 0.000 2.287 153 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 153 V C 1.988 178.067 176.094 -0.024 0.000 1.053 153 V CA 2.101 64.382 62.300 -0.032 0.000 1.027 153 V CB -1.051 30.753 31.823 -0.032 0.000 0.646 153 V HN 0.426 nan 8.190 nan 0.000 0.447 154 N N 0.232 118.918 118.700 -0.023 0.000 2.084 154 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 154 N C 1.893 177.395 175.510 -0.013 0.000 1.030 154 N CA 1.603 54.643 53.050 -0.017 0.000 0.849 154 N CB -0.519 37.958 38.487 -0.016 0.000 1.012 154 N HN 0.469 nan 8.380 nan 0.000 0.423 155 A N 1.665 124.476 122.820 -0.015 0.000 1.892 155 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 155 A C 2.095 179.674 177.584 -0.009 0.000 1.188 155 A CA 2.003 54.033 52.037 -0.012 0.000 0.631 155 A CB -0.706 18.286 19.000 -0.015 0.000 0.822 155 A HN 0.490 nan 8.150 nan 0.000 0.447 156 R N -0.537 119.955 120.500 -0.012 0.000 2.115 156 R HA 0.114 4.454 4.340 -0.000 0.000 0.230 156 R C 2.127 178.424 176.300 -0.005 0.000 1.111 156 R CA 1.412 57.507 56.100 -0.009 0.000 0.976 156 R CB -0.626 29.666 30.300 -0.014 0.000 0.870 156 R HN 0.315 nan 8.270 nan 0.000 0.445 157 A N 1.938 124.753 122.820 -0.008 0.000 1.902 157 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 157 A C 2.326 179.912 177.584 0.002 0.000 1.181 157 A CA 1.437 53.469 52.037 -0.007 0.000 0.623 157 A CB -0.591 18.402 19.000 -0.012 0.000 0.818 157 A HN 0.474 nan 8.150 nan 0.000 0.443 158 R N -0.169 120.333 120.500 0.004 0.000 2.073 158 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 158 R C 1.917 178.230 176.300 0.022 0.000 1.134 158 R CA 1.905 58.012 56.100 0.012 0.000 0.952 158 R CB -0.427 29.878 30.300 0.008 0.000 0.850 158 R HN 0.519 nan 8.270 nan 0.000 0.433 159 I N 0.240 120.821 120.570 0.018 0.000 2.286 159 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 159 I C 2.245 178.385 176.117 0.038 0.000 1.115 159 I CA 0.898 62.212 61.300 0.025 0.000 1.392 159 I CB -0.137 37.872 38.000 0.016 0.000 1.065 159 I HN 0.097 nan 8.210 nan 0.000 0.418 160 V N 0.967 120.900 119.914 0.031 0.000 2.407 160 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 160 V C 2.653 178.788 176.094 0.069 0.000 1.055 160 V CA 2.044 64.368 62.300 0.040 0.000 1.049 160 V CB -0.683 31.146 31.823 0.010 0.000 0.662 160 V HN 0.496 nan 8.190 nan 0.000 0.455 161 A N -0.584 122.271 122.820 0.057 0.000 1.930 161 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 161 A C 2.129 179.796 177.584 0.139 0.000 1.175 161 A CA 1.639 53.727 52.037 0.086 0.000 0.627 161 A CB -0.357 18.674 19.000 0.052 0.000 0.815 161 A HN 0.637 nan 8.150 nan 0.000 0.443 162 E N -0.645 119.615 120.200 0.099 0.000 2.047 162 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 162 E C 2.021 178.685 176.600 0.107 0.000 0.987 162 E CA 1.199 57.655 56.400 0.094 0.000 0.799 162 E CB -0.148 29.586 29.700 0.058 0.000 0.752 162 E HN 0.674 nan 8.360 nan 0.000 0.449 163 E N 0.647 120.907 120.200 0.100 0.000 2.097 163 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 163 E C 1.618 178.282 176.600 0.107 0.000 1.000 163 E CA 1.090 57.540 56.400 0.084 0.000 0.804 163 E CB -0.222 29.524 29.700 0.077 0.000 0.740 163 E HN 0.231 nan 8.360 nan 0.000 0.454 164 F N -0.520 119.440 119.950 0.016 0.000 2.187 164 F HA -0.045 4.482 4.527 -0.001 0.000 0.295 164 F C 1.714 177.561 175.800 0.078 0.000 1.091 164 F CA 0.693 58.699 58.000 0.009 0.000 1.308 164 F CB -0.093 38.935 39.000 0.048 0.000 1.030 164 F HN 0.085 nan 8.300 nan 0.000 0.487 165 L N 1.273 122.698 121.223 0.336 0.000 2.093 165 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 165 L C 2.402 179.412 176.870 0.234 0.000 1.085 165 L CA 1.915 56.975 54.840 0.367 0.000 0.755 165 L CB -1.261 40.955 42.059 0.262 0.000 0.904 165 L HN 0.253 nan 8.230 nan 0.000 0.435 166 K N -1.635 118.829 120.400 0.106 0.000 2.504 166 K HA -0.090 4.230 4.320 -0.000 0.000 0.195 166 K C 1.322 177.920 176.600 -0.003 0.000 1.036 166 K CA 0.993 57.313 56.287 0.055 0.000 0.984 166 K CB -0.229 32.290 32.500 0.033 0.000 0.788 166 K HN 0.303 nan 8.250 nan 0.000 0.488 167 N N 0.101 118.739 118.700 -0.102 0.000 2.424 167 N HA 0.049 4.789 4.740 -0.000 0.000 0.178 167 N C -0.002 175.358 175.510 -0.250 0.000 1.060 167 N CA 0.240 53.157 53.050 -0.222 0.000 0.901 167 N CB 0.047 38.314 38.487 -0.367 0.000 0.979 167 N HN 0.057 nan 8.380 nan 0.000 0.451 168 F N 0.000 119.859 119.950 -0.151 0.000 2.286 168 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 168 F CA 0.000 57.928 58.000 -0.120 0.000 1.383 168 F CB 0.000 38.940 39.000 -0.100 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574