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 3nkg_1_A DATA FIRST_RESID 0 DATA SEQUENCE APNPISIPID LSQAGSVVEK EVKIEESWSY HLILQFAVHD RKEDGGLDGK DATA SEQUENCE RVWKFLGFNS YDPRDGKQVG YVDYRLAKSE LGDLIDETYD CDGTVVPIKI DATA SEQUENCE TIHQINQDNT KKLIADNLYX TKGNGSGAYT RDITTISLDK GKYIFRIENI DATA SEQUENCE EAFSEXIGRK VDFTIYINKR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.564 177.584 -0.033 0.000 1.274 0 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 0 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 1 P HA 0.347 nan 4.420 nan 0.000 0.269 1 P C -0.171 177.160 177.300 0.051 0.000 1.209 1 P CA 0.004 63.127 63.100 0.037 0.000 0.776 1 P CB 0.387 32.146 31.700 0.099 0.000 0.876 2 N N 2.246 120.972 118.700 0.044 0.000 2.530 2 N HA 0.226 4.961 4.740 -0.008 0.000 0.273 2 N C -2.200 173.346 175.510 0.060 0.000 1.173 2 N CA -1.109 51.963 53.050 0.038 0.000 0.967 2 N CB -0.632 37.866 38.487 0.018 0.000 1.109 2 N HN 0.315 nan 8.380 nan 0.000 0.453 3 P HA 0.200 nan 4.420 nan 0.000 0.270 3 P C -0.481 176.831 177.300 0.021 0.000 1.223 3 P CA 0.067 63.212 63.100 0.074 0.000 0.785 3 P CB 0.650 32.373 31.700 0.037 0.000 0.923 4 I N 0.691 121.260 120.570 -0.002 0.000 2.433 4 I HA 0.269 4.435 4.170 -0.008 0.000 0.292 4 I C -0.028 176.061 176.117 -0.047 0.000 1.001 4 I CA -0.250 61.029 61.300 -0.035 0.000 1.119 4 I CB 1.732 39.688 38.000 -0.074 0.000 1.289 4 I HN 0.165 nan 8.210 nan 0.000 0.438 5 S N 6.556 122.241 115.700 -0.025 0.000 2.500 5 S HA 0.667 5.132 4.470 -0.008 0.000 0.301 5 S C -0.487 174.131 174.600 0.029 0.000 1.092 5 S CA -0.492 57.700 58.200 -0.014 0.000 1.030 5 S CB 1.535 64.719 63.200 -0.027 0.000 1.031 5 S HN 0.347 nan 8.310 nan 0.000 0.483 6 I N 4.104 124.727 120.570 0.089 0.000 2.411 6 I HA 0.328 4.493 4.170 -0.008 0.000 0.284 6 I C -2.618 173.551 176.117 0.086 0.000 1.012 6 I CA -2.463 58.901 61.300 0.107 0.000 1.119 6 I CB 2.105 40.215 38.000 0.184 0.000 1.261 6 I HN 0.294 nan 8.210 nan 0.000 0.448 7 P HA 0.218 nan 4.420 nan 0.000 0.267 7 P C -0.758 176.550 177.300 0.014 0.000 1.205 7 P CA 0.148 63.254 63.100 0.010 0.000 0.765 7 P CB 0.436 32.134 31.700 -0.003 0.000 0.828 8 I N -1.061 119.508 120.570 -0.001 0.000 3.042 8 I HA 0.695 4.860 4.170 -0.008 0.000 0.310 8 I C -0.915 175.192 176.117 -0.016 0.000 1.117 8 I CA -1.140 60.160 61.300 0.000 0.000 1.003 8 I CB 2.708 40.718 38.000 0.017 0.000 1.228 8 I HN 0.003 nan 8.210 nan 0.000 0.443 9 D N 3.663 124.066 120.400 0.006 0.000 2.461 9 D HA 0.382 5.017 4.640 -0.008 0.000 0.240 9 D C 0.251 176.583 176.300 0.054 0.000 1.094 9 D CA -0.405 53.604 54.000 0.016 0.000 0.868 9 D CB 1.314 42.126 40.800 0.019 0.000 1.062 9 D HN 0.672 nan 8.370 nan 0.000 0.530 10 L N 2.333 123.597 121.223 0.068 0.000 2.599 10 L HA 0.010 4.346 4.340 -0.008 0.000 0.230 10 L C 1.951 178.962 176.870 0.234 0.000 1.141 10 L CA 0.256 55.204 54.840 0.180 0.000 0.877 10 L CB -0.176 41.995 42.059 0.188 0.000 1.009 10 L HN 0.315 nan 8.230 nan 0.000 0.447 11 S N -1.963 113.815 115.700 0.130 0.000 2.527 11 S HA 0.051 4.516 4.470 -0.008 0.000 0.222 11 S C 0.873 175.516 174.600 0.071 0.000 0.985 11 S CA -0.072 58.195 58.200 0.111 0.000 0.921 11 S CB 0.138 63.378 63.200 0.066 0.000 0.772 11 S HN 0.283 nan 8.310 nan 0.000 0.529 12 Q N 1.371 121.210 119.800 0.065 0.000 2.333 12 Q HA 0.653 4.989 4.340 -0.008 0.000 0.268 12 Q C -0.693 175.328 176.000 0.036 0.000 1.007 12 Q CA -0.333 55.491 55.803 0.036 0.000 0.810 12 Q CB 1.802 30.558 28.738 0.028 0.000 1.264 12 Q HN 0.405 nan 8.270 nan 0.000 0.452 13 A N 0.946 123.771 122.820 0.008 0.000 2.540 13 A HA 0.433 4.748 4.320 -0.008 0.000 0.239 13 A C 1.226 178.821 177.584 0.018 0.000 1.061 13 A CA 1.045 53.085 52.037 0.006 0.000 0.758 13 A CB -0.294 18.693 19.000 -0.021 0.000 0.991 13 A HN 1.063 nan 8.150 nan 0.000 0.502 14 G N 1.286 110.102 108.800 0.027 0.000 2.168 14 G HA2 -0.220 3.736 3.960 -0.008 0.000 0.263 14 G HA3 -0.220 3.736 3.960 -0.008 0.000 0.263 14 G C 0.609 175.523 174.900 0.024 0.000 0.977 14 G CA 0.690 45.804 45.100 0.023 0.000 0.659 14 G HN 1.627 nan 8.290 nan 0.000 0.533 15 S N -0.458 115.261 115.700 0.031 0.000 2.525 15 S HA 0.463 4.929 4.470 -0.008 0.000 0.285 15 S C 0.473 175.086 174.600 0.022 0.000 1.283 15 S CA 0.232 58.448 58.200 0.027 0.000 1.072 15 S CB 0.741 63.962 63.200 0.035 0.000 0.867 15 S HN 0.881 nan 8.310 nan 0.000 0.492 16 V N 6.081 126.003 119.914 0.013 0.000 2.604 16 V HA 0.613 4.728 4.120 -0.008 0.000 0.305 16 V C -0.472 175.623 176.094 0.002 0.000 1.043 16 V CA -0.660 61.644 62.300 0.006 0.000 0.888 16 V CB 2.054 33.881 31.823 0.007 0.000 0.995 16 V HN 0.693 nan 8.190 nan 0.000 0.429 17 V N 3.436 123.345 119.914 -0.008 0.000 2.656 17 V HA 0.565 4.681 4.120 -0.008 0.000 0.307 17 V C -0.560 175.535 176.094 0.001 0.000 1.051 17 V CA -0.612 61.686 62.300 -0.003 0.000 0.893 17 V CB 2.063 33.883 31.823 -0.004 0.000 0.999 17 V HN 0.960 nan 8.190 nan 0.000 0.426 18 E N 3.262 123.474 120.200 0.020 0.000 2.218 18 E HA 0.629 4.974 4.350 -0.008 0.000 0.263 18 E C -1.304 175.331 176.600 0.059 0.000 0.879 18 E CA -0.674 55.752 56.400 0.042 0.000 0.762 18 E CB 1.666 31.384 29.700 0.031 0.000 1.166 18 E HN 0.646 nan 8.360 nan 0.000 0.415 19 K N 2.403 122.862 120.400 0.098 0.000 2.469 19 K HA 0.234 4.549 4.320 -0.008 0.000 0.254 19 K C -1.095 175.592 176.600 0.144 0.000 0.939 19 K CA -0.865 55.479 56.287 0.095 0.000 0.812 19 K CB 2.318 34.860 32.500 0.071 0.000 1.301 19 K HN 0.439 nan 8.250 nan 0.000 0.433 20 E N 1.833 122.100 120.200 0.111 0.000 2.354 20 E HA 0.248 4.593 4.350 -0.008 0.000 0.269 20 E C -1.247 175.430 176.600 0.128 0.000 1.036 20 E CA -0.473 56.008 56.400 0.134 0.000 0.876 20 E CB 0.944 30.694 29.700 0.084 0.000 1.009 20 E HN 0.181 nan 8.360 nan 0.000 0.416 21 V N 4.843 124.871 119.914 0.191 0.000 2.623 21 V HA 0.260 4.375 4.120 -0.008 0.000 0.304 21 V C -0.603 175.602 176.094 0.185 0.000 1.054 21 V CA -0.814 61.563 62.300 0.128 0.000 0.882 21 V CB 1.893 33.741 31.823 0.042 0.000 1.002 21 V HN 0.640 nan 8.190 nan 0.000 0.424 22 K N 5.206 125.665 120.400 0.099 0.000 2.293 22 K HA 0.552 4.868 4.320 -0.008 0.000 0.267 22 K C -0.955 175.697 176.600 0.088 0.000 1.010 22 K CA -0.629 55.722 56.287 0.108 0.000 0.875 22 K CB 0.883 33.420 32.500 0.062 0.000 1.106 22 K HN 0.484 nan 8.250 nan 0.000 0.450 23 I N 5.158 125.820 120.570 0.154 0.000 2.312 23 I HA 0.074 4.240 4.170 -0.008 0.000 0.291 23 I C 1.038 177.237 176.117 0.137 0.000 1.031 23 I CA -0.060 61.294 61.300 0.090 0.000 1.293 23 I CB 1.316 39.382 38.000 0.109 0.000 1.403 23 I HN 0.776 nan 8.210 nan 0.000 0.484 24 E N 4.232 124.511 120.200 0.133 0.000 2.250 24 E HA 0.009 4.355 4.350 -0.008 0.000 0.192 24 E C 0.384 177.067 176.600 0.139 0.000 0.986 24 E CA 0.439 56.909 56.400 0.116 0.000 0.849 24 E CB 0.827 30.579 29.700 0.087 0.000 0.797 24 E HN 0.629 nan 8.360 nan 0.000 0.482 25 E N 0.702 121.030 120.200 0.214 0.000 2.256 25 E HA 0.240 4.586 4.350 -0.008 0.000 0.268 25 E C -1.183 175.618 176.600 0.336 0.000 0.877 25 E CA -0.335 56.192 56.400 0.212 0.000 0.757 25 E CB 1.539 31.309 29.700 0.116 0.000 1.183 25 E HN -0.236 nan 8.360 nan 0.000 0.418 26 S N 5.081 120.956 115.700 0.292 0.000 2.457 26 S HA 0.138 4.604 4.470 -0.008 0.000 0.294 26 S C -1.002 173.870 174.600 0.454 0.000 1.201 26 S CA -0.177 58.215 58.200 0.320 0.000 1.112 26 S CB -0.099 63.234 63.200 0.220 0.000 1.018 26 S HN 0.428 nan 8.310 nan 0.000 0.511 27 W N 1.103 122.484 121.300 0.135 0.000 2.798 27 W HA 0.311 4.967 4.660 -0.008 0.000 0.434 27 W C -0.829 175.652 176.519 -0.064 0.000 1.055 27 W CA -0.740 56.577 57.345 -0.047 0.000 1.205 27 W CB 1.104 30.428 29.460 -0.227 0.000 1.460 27 W HN 0.478 nan 8.180 nan 0.000 0.609 28 S N 0.667 116.168 115.700 -0.332 0.000 2.608 28 S HA 0.735 5.200 4.470 -0.008 0.000 0.291 28 S C -1.520 172.845 174.600 -0.393 0.000 1.146 28 S CA -0.254 57.807 58.200 -0.232 0.000 1.043 28 S CB 2.099 65.104 63.200 -0.325 0.000 1.037 28 S HN 0.266 nan 8.310 nan 0.000 0.520 29 Y N 0.115 120.299 120.300 -0.193 0.000 2.442 29 Y HA 0.388 4.934 4.550 -0.007 0.000 0.344 29 Y C 0.244 175.936 175.900 -0.346 0.000 0.976 29 Y CA -0.899 57.035 58.100 -0.278 0.000 1.040 29 Y CB 1.414 39.792 38.460 -0.136 0.000 1.228 29 Y HN 0.699 nan 8.280 nan 0.000 0.451 30 H N 3.863 122.772 119.070 -0.269 0.000 2.610 30 H HA 0.400 4.952 4.556 -0.008 0.000 0.336 30 H C -0.620 174.576 175.328 -0.221 0.000 1.087 30 H CA -0.212 55.643 56.048 -0.321 0.000 1.405 30 H CB 0.973 30.345 29.762 -0.650 0.000 1.460 30 H HN 0.524 nan 8.280 nan 0.000 0.538 31 L N 5.424 126.635 121.223 -0.019 0.000 2.305 31 L HA 0.509 4.844 4.340 -0.008 0.000 0.284 31 L C 0.423 177.209 176.870 -0.140 0.000 1.013 31 L CA -0.528 54.217 54.840 -0.158 0.000 0.819 31 L CB 1.076 43.120 42.059 -0.026 0.000 1.227 31 L HN 0.530 nan 8.230 nan 0.000 0.417 32 I N 0.649 121.082 120.570 -0.230 0.000 3.191 32 I HA 0.582 4.747 4.170 -0.008 0.000 0.313 32 I C -1.569 174.498 176.117 -0.084 0.000 1.193 32 I CA -1.067 60.195 61.300 -0.064 0.000 0.968 32 I CB 2.613 40.647 38.000 0.056 0.000 1.262 32 I HN 0.400 nan 8.210 nan 0.000 0.456 33 L N 2.454 123.709 121.223 0.053 0.000 2.329 33 L HA 0.542 4.877 4.340 -0.008 0.000 0.279 33 L C -0.654 176.259 176.870 0.071 0.000 1.014 33 L CA -0.494 54.367 54.840 0.034 0.000 0.814 33 L CB 1.749 43.861 42.059 0.088 0.000 1.257 33 L HN 0.607 nan 8.230 nan 0.000 0.424 34 Q N 2.911 122.676 119.800 -0.058 0.000 2.333 34 Q HA 0.497 4.832 4.340 -0.008 0.000 0.268 34 Q C -1.508 174.435 176.000 -0.094 0.000 1.007 34 Q CA -0.568 55.254 55.803 0.033 0.000 0.810 34 Q CB 2.403 31.132 28.738 -0.015 0.000 1.264 34 Q HN 0.340 nan 8.270 nan 0.000 0.452 35 F N 1.253 121.204 119.950 0.002 0.000 2.415 35 F HA 0.483 5.004 4.527 -0.009 0.000 0.348 35 F C 0.600 176.338 175.800 -0.105 0.000 1.119 35 F CA -0.844 57.126 58.000 -0.050 0.000 1.069 35 F CB 1.123 40.096 39.000 -0.046 0.000 1.124 35 F HN 0.528 nan 8.300 nan 0.000 0.472 36 A N 3.021 125.829 122.820 -0.020 0.000 2.407 36 A HA 0.667 4.982 4.320 -0.008 0.000 0.248 36 A C -0.548 176.906 177.584 -0.217 0.000 1.082 36 A CA -0.314 51.661 52.037 -0.104 0.000 0.785 36 A CB 0.412 19.347 19.000 -0.110 0.000 1.020 36 A HN 0.599 nan 8.150 nan 0.000 0.489 37 V N 2.640 122.376 119.914 -0.296 0.000 2.971 37 V HA 0.273 4.388 4.120 -0.008 0.000 0.309 37 V C -0.654 175.272 176.094 -0.279 0.000 1.130 37 V CA -0.942 61.103 62.300 -0.425 0.000 0.964 37 V CB 1.872 33.240 31.823 -0.759 0.000 1.029 37 V HN 0.963 nan 8.190 nan 0.000 0.427 38 H N 1.865 120.854 119.070 -0.136 0.000 2.848 38 H HA 0.174 4.725 4.556 -0.009 0.000 0.341 38 H C -0.310 174.976 175.328 -0.070 0.000 1.060 38 H CA -0.110 55.889 56.048 -0.081 0.000 1.444 38 H CB 0.582 30.311 29.762 -0.055 0.000 1.446 38 H HN 0.587 nan 8.280 nan 0.000 0.583 39 D N 1.811 122.266 120.400 0.092 0.000 2.472 39 D HA -0.069 4.566 4.640 -0.008 0.000 0.237 39 D C 1.567 177.894 176.300 0.046 0.000 1.141 39 D CA 0.064 54.090 54.000 0.044 0.000 0.875 39 D CB 0.852 41.670 40.800 0.030 0.000 1.192 39 D HN 0.546 nan 8.370 nan 0.000 0.450 40 R N 2.574 123.099 120.500 0.043 0.000 2.117 40 R HA -0.205 4.130 4.340 -0.008 0.000 0.243 40 R C 1.481 177.800 176.300 0.032 0.000 1.143 40 R CA 1.464 57.592 56.100 0.046 0.000 0.968 40 R CB 0.129 30.461 30.300 0.052 0.000 0.863 40 R HN 0.296 nan 8.270 nan 0.000 0.444 41 K N 0.087 120.501 120.400 0.023 0.000 2.063 41 K HA -0.184 4.131 4.320 -0.008 0.000 0.208 41 K C 1.977 178.580 176.600 0.005 0.000 1.048 41 K CA 2.001 58.296 56.287 0.013 0.000 0.928 41 K CB -0.016 32.489 32.500 0.009 0.000 0.713 41 K HN 0.192 nan 8.250 nan 0.000 0.442 42 E N 0.878 121.079 120.200 0.001 0.000 2.007 42 E HA -0.143 4.202 4.350 -0.008 0.000 0.194 42 E C 0.595 177.181 176.600 -0.024 0.000 0.999 42 E CA 1.734 58.120 56.400 -0.023 0.000 0.811 42 E CB -0.023 29.648 29.700 -0.049 0.000 0.762 42 E HN 0.417 nan 8.360 nan 0.000 0.450 43 D N -2.073 118.322 120.400 -0.009 0.000 2.539 43 D HA 0.144 4.779 4.640 -0.008 0.000 0.276 43 D C 1.164 177.476 176.300 0.020 0.000 1.206 43 D CA -0.114 53.887 54.000 0.001 0.000 1.081 43 D CB -0.052 40.756 40.800 0.013 0.000 1.142 43 D HN 0.087 nan 8.370 nan 0.000 0.595 44 G N -2.522 106.294 108.800 0.026 0.000 2.776 44 G HA2 0.297 4.253 3.960 -0.008 0.000 0.209 44 G HA3 0.297 4.253 3.960 -0.008 0.000 0.209 44 G C 1.125 176.053 174.900 0.047 0.000 1.145 44 G CA 0.307 45.426 45.100 0.031 0.000 0.791 44 G HN 1.216 nan 8.290 nan 0.000 0.530 45 G N -0.792 108.042 108.800 0.056 0.000 2.157 45 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.239 45 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.239 45 G C 1.061 176.014 174.900 0.089 0.000 0.982 45 G CA 0.568 45.715 45.100 0.078 0.000 0.650 45 G HN 0.659 nan 8.290 nan 0.000 0.527 46 L N 1.143 122.410 121.223 0.073 0.000 2.046 46 L HA 0.175 4.510 4.340 -0.008 0.000 0.208 46 L C 2.074 178.990 176.870 0.077 0.000 1.077 46 L CA 3.110 57.994 54.840 0.073 0.000 0.747 46 L CB -0.577 41.516 42.059 0.058 0.000 0.896 46 L HN 0.252 nan 8.230 nan 0.000 0.432 47 D N -0.870 119.574 120.400 0.073 0.000 2.117 47 D HA -0.121 4.514 4.640 -0.008 0.000 0.197 47 D C 2.196 178.482 176.300 -0.023 0.000 0.987 47 D CA 1.358 55.379 54.000 0.035 0.000 0.829 47 D CB -0.386 40.450 40.800 0.061 0.000 0.961 47 D HN 0.429 nan 8.370 nan 0.000 0.460 48 G N 0.264 109.058 108.800 -0.009 0.000 2.440 48 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.218 48 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.218 48 G C 1.648 176.699 174.900 0.252 0.000 1.154 48 G CA 0.863 45.986 45.100 0.038 0.000 0.767 48 G HN 0.283 nan 8.290 nan 0.000 0.552 49 K N 0.038 120.579 120.400 0.237 0.000 2.097 49 K HA -0.011 4.304 4.320 -0.008 0.000 0.205 49 K C 2.746 179.472 176.600 0.209 0.000 1.050 49 K CA 0.784 57.236 56.287 0.275 0.000 0.938 49 K CB -0.120 32.483 32.500 0.171 0.000 0.718 49 K HN 0.211 nan 8.250 nan 0.000 0.442 50 R N 0.358 120.939 120.500 0.136 0.000 2.092 50 R HA -0.062 4.274 4.340 -0.008 0.000 0.231 50 R C 2.270 178.657 176.300 0.144 0.000 1.119 50 R CA 0.983 57.154 56.100 0.117 0.000 0.970 50 R CB -0.329 30.016 30.300 0.074 0.000 0.864 50 R HN -0.005 nan 8.270 nan 0.000 0.440 51 V N 0.018 119.995 119.914 0.104 0.000 2.379 51 V HA -0.211 3.905 4.120 -0.008 0.000 0.245 51 V C 1.982 178.197 176.094 0.202 0.000 1.044 51 V CA 1.222 63.560 62.300 0.064 0.000 1.036 51 V CB -0.554 31.214 31.823 -0.091 0.000 0.664 51 V HN 0.458 nan 8.190 nan 0.000 0.453 52 W N 1.655 122.989 121.300 0.057 0.000 2.318 52 W HA -0.244 4.413 4.660 -0.005 0.000 0.313 52 W C 2.580 179.061 176.519 -0.063 0.000 1.221 52 W CA 2.346 59.644 57.345 -0.080 0.000 1.266 52 W CB -0.603 28.781 29.460 -0.127 0.000 1.150 52 W HN 0.265 nan 8.180 nan 0.000 0.496 53 K N -0.792 119.767 120.400 0.265 0.000 2.044 53 K HA -0.280 4.036 4.320 -0.008 0.000 0.210 53 K C 2.380 179.185 176.600 0.342 0.000 1.049 53 K CA 2.039 58.459 56.287 0.222 0.000 0.927 53 K CB -1.099 31.474 32.500 0.122 0.000 0.713 53 K HN 0.069 nan 8.250 nan 0.000 0.443 54 F N 1.564 121.585 119.950 0.119 0.000 2.102 54 F HA -0.161 4.361 4.527 -0.009 0.000 0.298 54 F C 1.802 177.589 175.800 -0.022 0.000 1.105 54 F CA 1.424 59.447 58.000 0.038 0.000 1.239 54 F CB -0.102 38.861 39.000 -0.061 0.000 0.991 54 F HN -0.012 nan 8.300 nan 0.000 0.474 55 L N -0.196 121.089 121.223 0.104 0.000 2.083 55 L HA 0.067 4.402 4.340 -0.008 0.000 0.209 55 L C 1.405 178.289 176.870 0.023 0.000 1.083 55 L CA 0.770 55.596 54.840 -0.024 0.000 0.752 55 L CB -1.365 40.657 42.059 -0.062 0.000 0.899 55 L HN 0.474 nan 8.230 nan 0.000 0.433 56 G N -1.752 107.135 108.800 0.145 0.000 2.631 56 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.504 56 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.504 56 G C -0.333 174.664 174.900 0.162 0.000 1.306 56 G CA -0.266 44.980 45.100 0.243 0.000 0.897 56 G HN -0.021 nan 8.290 nan 0.000 0.520 57 F N 0.473 120.531 119.950 0.180 0.000 2.711 57 F HA 0.317 4.839 4.527 -0.008 0.000 0.296 57 F C 1.550 177.398 175.800 0.080 0.000 1.096 57 F CA -0.178 57.925 58.000 0.173 0.000 1.280 57 F CB 0.105 39.134 39.000 0.048 0.000 1.060 57 F HN 0.343 nan 8.300 nan 0.000 0.608 58 N N 0.915 119.743 118.700 0.214 0.000 2.453 58 N HA 0.195 4.930 4.740 -0.008 0.000 0.253 58 N C -0.441 175.080 175.510 0.018 0.000 1.252 58 N CA 0.356 53.447 53.050 0.069 0.000 0.917 58 N CB 0.864 39.419 38.487 0.113 0.000 1.117 58 N HN -0.102 nan 8.380 nan 0.000 0.442 59 S N 0.878 116.462 115.700 -0.195 0.000 2.526 59 S HA 0.566 5.031 4.470 -0.008 0.000 0.293 59 S C -1.257 173.098 174.600 -0.408 0.000 1.092 59 S CA -0.595 57.520 58.200 -0.143 0.000 0.980 59 S CB 0.925 64.086 63.200 -0.065 0.000 1.048 59 S HN 0.361 nan 8.310 nan 0.000 0.483 60 Y N 0.507 120.827 120.300 0.033 0.000 2.442 60 Y HA 0.338 4.884 4.550 -0.007 0.000 0.344 60 Y C -0.062 175.847 175.900 0.015 0.000 0.976 60 Y CA -1.074 57.045 58.100 0.032 0.000 1.040 60 Y CB 1.052 39.536 38.460 0.039 0.000 1.228 60 Y HN 0.520 nan 8.280 nan 0.000 0.451 61 D N 5.271 125.753 120.400 0.137 0.000 2.401 61 D HA 0.070 4.705 4.640 -0.008 0.000 0.254 61 D C -1.636 174.717 176.300 0.089 0.000 1.192 61 D CA -1.845 52.202 54.000 0.078 0.000 0.885 61 D CB 1.482 42.319 40.800 0.061 0.000 1.147 61 D HN 0.256 nan 8.370 nan 0.000 0.478 62 P HA -0.089 nan 4.420 nan 0.000 0.226 62 P C 1.056 178.402 177.300 0.078 0.000 1.153 62 P CA 0.703 63.835 63.100 0.053 0.000 0.777 62 P CB 0.459 32.163 31.700 0.007 0.000 0.794 63 R N 0.735 121.285 120.500 0.082 0.000 2.081 63 R HA -0.112 4.223 4.340 -0.008 0.000 0.235 63 R C 1.270 177.606 176.300 0.060 0.000 1.131 63 R CA 1.967 58.111 56.100 0.073 0.000 0.960 63 R CB -0.418 29.920 30.300 0.063 0.000 0.856 63 R HN 0.344 nan 8.270 nan 0.000 0.436 64 D N -3.530 116.909 120.400 0.066 0.000 2.516 64 D HA 0.141 4.776 4.640 -0.008 0.000 0.241 64 D C 0.874 177.222 176.300 0.080 0.000 1.246 64 D CA 0.440 54.478 54.000 0.063 0.000 0.808 64 D CB 0.574 41.403 40.800 0.048 0.000 1.147 64 D HN 0.190 nan 8.370 nan 0.000 0.527 65 G N 1.021 109.884 108.800 0.104 0.000 2.179 65 G HA2 -0.355 3.601 3.960 -0.008 0.000 0.260 65 G HA3 -0.355 3.601 3.960 -0.008 0.000 0.260 65 G C 0.222 175.243 174.900 0.202 0.000 0.977 65 G CA 0.287 45.468 45.100 0.135 0.000 0.641 65 G HN 0.590 nan 8.290 nan 0.000 0.533 66 K N 0.811 121.301 120.400 0.150 0.000 2.448 66 K HA 0.276 4.592 4.320 -0.008 0.000 0.278 66 K C 0.689 177.379 176.600 0.150 0.000 1.009 66 K CA -0.229 56.140 56.287 0.137 0.000 0.995 66 K CB 0.281 32.825 32.500 0.073 0.000 0.917 66 K HN 0.366 nan 8.250 nan 0.000 0.481 67 Q N 2.959 122.823 119.800 0.107 0.000 2.286 67 Q HA 0.057 4.392 4.340 -0.008 0.000 0.267 67 Q C 0.432 176.356 176.000 -0.127 0.000 1.028 67 Q CA -0.268 55.436 55.803 -0.164 0.000 0.901 67 Q CB 0.705 29.343 28.738 -0.167 0.000 1.183 67 Q HN 0.584 nan 8.270 nan 0.000 0.392 68 V N 0.728 120.542 119.914 -0.168 0.000 3.556 68 V HA 0.531 4.646 4.120 -0.008 0.000 0.287 68 V C 0.401 176.453 176.094 -0.070 0.000 1.422 68 V CA 0.304 62.558 62.300 -0.077 0.000 1.038 68 V CB 0.698 32.497 31.823 -0.039 0.000 0.850 68 V HN 0.588 nan 8.190 nan 0.000 0.437 69 G N -0.112 108.611 108.800 -0.128 0.000 2.723 69 G HA2 0.558 4.513 3.960 -0.008 0.000 0.295 69 G HA3 0.558 4.513 3.960 -0.008 0.000 0.295 69 G C -2.046 172.841 174.900 -0.021 0.000 1.464 69 G CA -0.588 44.480 45.100 -0.053 0.000 1.012 69 G HN 0.257 nan 8.290 nan 0.000 0.522 70 Y N 2.785 123.049 120.300 -0.060 0.000 2.376 70 Y HA 0.717 5.263 4.550 -0.007 0.000 0.340 70 Y C -1.167 174.743 175.900 0.016 0.000 0.965 70 Y CA -1.007 57.075 58.100 -0.031 0.000 1.078 70 Y CB 2.271 40.713 38.460 -0.031 0.000 1.193 70 Y HN 0.440 nan 8.280 nan 0.000 0.452 71 V N 6.056 125.416 119.914 -0.923 0.000 2.623 71 V HA 0.208 4.323 4.120 -0.008 0.000 0.304 71 V C -0.889 174.693 176.094 -0.853 0.000 1.054 71 V CA -0.992 60.901 62.300 -0.679 0.000 0.882 71 V CB 1.855 33.553 31.823 -0.207 0.000 1.002 71 V HN 0.878 nan 8.190 nan 0.000 0.424 72 D N 1.542 121.575 120.400 -0.610 0.000 2.329 72 D HA 0.185 4.820 4.640 -0.008 0.000 0.246 72 D C 0.934 177.115 176.300 -0.198 0.000 1.111 72 D CA -0.119 53.715 54.000 -0.278 0.000 0.941 72 D CB 0.873 41.642 40.800 -0.053 0.000 1.169 72 D HN 0.561 nan 8.370 nan 0.000 0.441 73 Y N 2.560 122.768 120.300 -0.153 0.000 2.139 73 Y HA -0.289 4.257 4.550 -0.006 0.000 0.282 73 Y C 2.002 177.794 175.900 -0.179 0.000 1.179 73 Y CA 1.828 59.850 58.100 -0.130 0.000 1.161 73 Y CB 0.002 38.435 38.460 -0.045 0.000 0.970 73 Y HN 0.411 nan 8.280 nan 0.000 0.511 74 R N -0.008 120.311 120.500 -0.302 0.000 2.103 74 R HA -0.215 4.120 4.340 -0.008 0.000 0.242 74 R C 2.400 178.439 176.300 -0.436 0.000 1.142 74 R CA 1.963 57.831 56.100 -0.387 0.000 0.960 74 R CB -0.599 29.619 30.300 -0.137 0.000 0.858 74 R HN 0.439 nan 8.270 nan 0.000 0.439 75 L N -0.281 120.710 121.223 -0.386 0.000 2.072 75 L HA -0.085 4.251 4.340 -0.008 0.000 0.205 75 L C 2.590 179.102 176.870 -0.597 0.000 1.079 75 L CA 0.943 55.553 54.840 -0.384 0.000 0.752 75 L CB -0.454 41.426 42.059 -0.298 0.000 0.906 75 L HN 0.246 nan 8.230 nan 0.000 0.436 76 A N 0.042 122.338 122.820 -0.874 0.000 1.940 76 A HA -0.292 4.024 4.320 -0.008 0.000 0.219 76 A C 2.223 179.308 177.584 -0.832 0.000 1.176 76 A CA 2.145 53.414 52.037 -1.280 0.000 0.631 76 A CB -0.393 17.872 19.000 -1.226 0.000 0.814 76 A HN 0.246 nan 8.150 nan 0.000 0.446 77 K N 0.088 120.020 120.400 -0.780 0.000 2.057 77 K HA -0.059 4.256 4.320 -0.008 0.000 0.206 77 K C 2.274 178.630 176.600 -0.407 0.000 1.050 77 K CA 1.653 57.561 56.287 -0.632 0.000 0.935 77 K CB -0.549 31.436 32.500 -0.858 0.000 0.715 77 K HN 0.345 nan 8.250 nan 0.000 0.439 78 S N -0.024 115.449 115.700 -0.377 0.000 2.383 78 S HA -0.177 4.289 4.470 -0.008 0.000 0.229 78 S C 1.910 176.384 174.600 -0.211 0.000 1.030 78 S CA 1.736 59.790 58.200 -0.244 0.000 1.002 78 S CB -0.367 62.710 63.200 -0.206 0.000 0.829 78 S HN 0.473 nan 8.310 nan 0.000 0.467 79 E N 0.665 120.694 120.200 -0.285 0.000 2.086 79 E HA 0.117 4.462 4.350 -0.008 0.000 0.190 79 E C 1.759 178.242 176.600 -0.196 0.000 0.975 79 E CA 1.089 57.350 56.400 -0.230 0.000 0.813 79 E CB -0.242 29.241 29.700 -0.362 0.000 0.768 79 E HN 0.598 nan 8.360 nan 0.000 0.457 80 L N -1.062 120.001 121.223 -0.267 0.000 2.513 80 L HA 0.347 4.682 4.340 -0.008 0.000 0.222 80 L C 1.601 178.379 176.870 -0.153 0.000 1.096 80 L CA 0.089 54.809 54.840 -0.200 0.000 0.857 80 L CB -0.418 41.475 42.059 -0.276 0.000 1.026 80 L HN 0.346 nan 8.230 nan 0.000 0.469 81 G N 1.456 110.153 108.800 -0.172 0.000 2.622 81 G HA2 -0.483 3.472 3.960 -0.008 0.000 0.307 81 G HA3 -0.483 3.472 3.960 -0.008 0.000 0.307 81 G C 0.575 175.422 174.900 -0.089 0.000 1.226 81 G CA 0.739 45.769 45.100 -0.117 0.000 0.997 81 G HN 0.363 nan 8.290 nan 0.000 0.551 82 D N 0.854 121.225 120.400 -0.050 0.000 2.392 82 D HA 0.132 4.767 4.640 -0.008 0.000 0.228 82 D C 2.462 178.749 176.300 -0.022 0.000 1.003 82 D CA 0.704 54.689 54.000 -0.025 0.000 0.917 82 D CB -0.273 40.521 40.800 -0.010 0.000 0.890 82 D HN 0.392 nan 8.370 nan 0.000 0.532 83 L N -0.049 121.146 121.223 -0.046 0.000 2.313 83 L HA 0.093 4.428 4.340 -0.008 0.000 0.214 83 L C 1.241 178.081 176.870 -0.050 0.000 1.119 83 L CA 0.360 55.178 54.840 -0.037 0.000 0.809 83 L CB -0.236 41.795 42.059 -0.046 0.000 0.933 83 L HN 0.165 nan 8.230 nan 0.000 0.449 84 I N -3.817 116.703 120.570 -0.084 0.000 3.108 84 I HA 0.568 4.733 4.170 -0.008 0.000 0.312 84 I C -1.340 174.805 176.117 0.047 0.000 1.095 84 I CA -1.007 60.258 61.300 -0.060 0.000 1.000 84 I CB 2.119 39.946 38.000 -0.289 0.000 1.229 84 I HN -0.176 nan 8.210 nan 0.000 0.454 85 D N 0.652 121.127 120.400 0.125 0.000 2.714 85 D HA 0.226 4.862 4.640 -0.008 0.000 0.278 85 D C 0.104 176.489 176.300 0.142 0.000 1.102 85 D CA -0.615 53.463 54.000 0.130 0.000 1.108 85 D CB 0.536 41.376 40.800 0.067 0.000 1.444 85 D HN 0.709 nan 8.370 nan 0.000 0.568 86 E N -1.072 119.098 120.200 -0.050 0.000 2.516 86 E HA -0.078 4.267 4.350 -0.008 0.000 0.199 86 E C 0.926 177.358 176.600 -0.279 0.000 1.069 86 E CA 0.971 57.109 56.400 -0.435 0.000 0.876 86 E CB -0.614 28.809 29.700 -0.462 0.000 0.843 86 E HN 0.579 nan 8.360 nan 0.000 0.530 87 T N -1.915 112.599 114.554 -0.066 0.000 3.129 87 T HA -0.077 4.269 4.350 -0.008 0.000 0.251 87 T C 0.392 175.117 174.700 0.042 0.000 1.117 87 T CA -0.519 61.566 62.100 -0.026 0.000 1.034 87 T CB -0.569 68.300 68.868 0.001 0.000 0.968 87 T HN 0.187 nan 8.240 nan 0.000 0.526 88 Y N 2.970 123.271 120.300 0.002 0.000 2.620 88 Y HA 0.293 4.838 4.550 -0.008 0.000 0.330 88 Y C 0.047 175.978 175.900 0.051 0.000 1.186 88 Y CA -1.006 57.129 58.100 0.059 0.000 1.467 88 Y CB 0.293 38.826 38.460 0.122 0.000 1.262 88 Y HN 0.101 nan 8.280 nan 0.000 0.550 89 D N 5.232 125.245 120.400 -0.646 0.000 2.329 89 D HA 0.131 4.767 4.640 -0.008 0.000 0.232 89 D C 0.145 176.011 176.300 -0.723 0.000 1.088 89 D CA -0.300 53.409 54.000 -0.485 0.000 0.835 89 D CB 0.994 41.624 40.800 -0.282 0.000 1.078 89 D HN 0.823 nan 8.370 nan 0.000 0.495 90 C N 2.645 121.747 119.300 -0.329 0.000 2.443 90 C HA -0.068 4.387 4.460 -0.008 0.000 0.290 90 C C 1.740 176.753 174.990 0.039 0.000 1.476 90 C CA 0.013 58.989 59.018 -0.069 0.000 1.772 90 C CB -0.646 27.103 27.740 0.015 0.000 1.714 90 C HN 0.612 nan 8.230 nan 0.000 0.562 91 D N 0.262 120.653 120.400 -0.015 0.000 2.350 91 D HA 0.193 4.829 4.640 -0.008 0.000 0.216 91 D C 1.494 177.783 176.300 -0.018 0.000 0.968 91 D CA 1.382 55.417 54.000 0.058 0.000 0.894 91 D CB -0.219 40.607 40.800 0.044 0.000 0.909 91 D HN 0.598 nan 8.370 nan 0.000 0.520 92 G N -0.433 108.293 108.800 -0.122 0.000 2.741 92 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.222 92 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.222 92 G C -0.152 174.603 174.900 -0.242 0.000 1.364 92 G CA -0.298 44.716 45.100 -0.143 0.000 0.866 92 G HN 0.128 nan 8.290 nan 0.000 0.555 93 T N 0.743 115.039 114.554 -0.429 0.000 2.761 93 T HA 0.445 4.790 4.350 -0.008 0.000 0.296 93 T C 0.826 175.269 174.700 -0.427 0.000 0.934 93 T CA -0.081 61.713 62.100 -0.510 0.000 1.091 93 T CB 1.261 69.520 68.868 -1.016 0.000 0.896 93 T HN 0.854 nan 8.240 nan 0.000 0.515 94 V N 5.053 124.859 119.914 -0.179 0.000 2.572 94 V HA 0.164 4.279 4.120 -0.008 0.000 0.291 94 V C 0.236 176.314 176.094 -0.026 0.000 1.039 94 V CA -0.209 62.044 62.300 -0.078 0.000 1.055 94 V CB 1.073 32.897 31.823 0.002 0.000 0.969 94 V HN 0.644 nan 8.190 nan 0.000 0.482 95 V N 8.094 127.996 119.914 -0.019 0.000 2.349 95 V HA 0.328 4.443 4.120 -0.008 0.000 0.284 95 V C -2.432 173.776 176.094 0.189 0.000 1.014 95 V CA -1.871 60.478 62.300 0.082 0.000 0.826 95 V CB 1.705 33.515 31.823 -0.020 0.000 1.009 95 V HN 0.753 nan 8.190 nan 0.000 0.431 96 P HA 0.362 nan 4.420 nan 0.000 0.276 96 P C -0.824 176.597 177.300 0.201 0.000 1.243 96 P CA 0.006 63.221 63.100 0.192 0.000 0.768 96 P CB 0.579 32.377 31.700 0.162 0.000 0.856 97 I N 3.159 123.850 120.570 0.202 0.000 2.466 97 I HA 0.340 4.506 4.170 -0.008 0.000 0.289 97 I C 0.256 176.493 176.117 0.200 0.000 1.026 97 I CA -0.815 60.603 61.300 0.196 0.000 1.078 97 I CB 2.125 40.259 38.000 0.223 0.000 1.249 97 I HN 0.248 nan 8.210 nan 0.000 0.429 98 K N 7.097 127.572 120.400 0.125 0.000 2.240 98 K HA 0.643 4.958 4.320 -0.008 0.000 0.271 98 K C -1.141 175.509 176.600 0.084 0.000 1.018 98 K CA -0.433 55.910 56.287 0.093 0.000 0.874 98 K CB 1.161 33.685 32.500 0.040 0.000 1.098 98 K HN 0.521 nan 8.250 nan 0.000 0.458 99 I N 3.705 124.359 120.570 0.139 0.000 2.362 99 I HA 0.205 4.370 4.170 -0.008 0.000 0.289 99 I C -0.457 175.674 176.117 0.023 0.000 0.994 99 I CA -0.633 60.723 61.300 0.093 0.000 1.158 99 I CB 2.099 40.234 38.000 0.225 0.000 1.315 99 I HN 0.542 nan 8.210 nan 0.000 0.451 100 T N 7.172 121.706 114.554 -0.034 0.000 2.807 100 T HA 0.635 4.981 4.350 -0.008 0.000 0.279 100 T C -0.226 174.379 174.700 -0.159 0.000 0.993 100 T CA -0.365 61.691 62.100 -0.073 0.000 0.970 100 T CB 1.282 70.148 68.868 -0.002 0.000 0.950 100 T HN 0.273 nan 8.240 nan 0.000 0.441 101 I N 3.194 123.605 120.570 -0.265 0.000 2.447 101 I HA 0.368 4.534 4.170 -0.008 0.000 0.287 101 I C -0.629 175.329 176.117 -0.265 0.000 1.023 101 I CA -0.875 60.202 61.300 -0.372 0.000 1.083 101 I CB 1.537 39.171 38.000 -0.609 0.000 1.245 101 I HN 0.614 nan 8.210 nan 0.000 0.434 102 H N 3.926 122.954 119.070 -0.070 0.000 2.457 102 H HA 0.364 4.915 4.556 -0.008 0.000 0.335 102 H C -0.486 174.890 175.328 0.080 0.000 1.115 102 H CA -0.445 55.607 56.048 0.006 0.000 1.219 102 H CB 1.561 31.322 29.762 -0.002 0.000 1.471 102 H HN 0.497 nan 8.280 nan 0.000 0.491 103 Q N 2.876 122.767 119.800 0.152 0.000 2.243 103 Q HA 0.334 4.669 4.340 -0.008 0.000 0.252 103 Q C -0.760 175.209 176.000 -0.051 0.000 0.909 103 Q CA -0.644 55.140 55.803 -0.031 0.000 0.922 103 Q CB 0.787 29.490 28.738 -0.059 0.000 1.215 103 Q HN 0.624 nan 8.270 nan 0.000 0.427 104 I N 4.372 124.857 120.570 -0.142 0.000 2.337 104 I HA 0.142 4.307 4.170 -0.008 0.000 0.291 104 I C 0.138 176.199 176.117 -0.094 0.000 1.046 104 I CA -0.585 60.665 61.300 -0.083 0.000 1.324 104 I CB 0.516 38.471 38.000 -0.076 0.000 1.409 104 I HN 0.647 nan 8.210 nan 0.000 0.494 105 N N 5.018 123.687 118.700 -0.051 0.000 2.381 105 N HA 0.025 4.760 4.740 -0.008 0.000 0.254 105 N C 0.864 176.352 175.510 -0.037 0.000 1.264 105 N CA -0.292 52.732 53.050 -0.043 0.000 0.942 105 N CB 0.699 39.173 38.487 -0.021 0.000 1.190 105 N HN 0.585 nan 8.380 nan 0.000 0.495 106 Q N 0.343 120.125 119.800 -0.029 0.000 2.112 106 Q HA -0.213 4.122 4.340 -0.008 0.000 0.206 106 Q C 0.050 176.040 176.000 -0.017 0.000 0.987 106 Q CA 1.898 57.688 55.803 -0.022 0.000 0.858 106 Q CB -0.032 28.697 28.738 -0.015 0.000 0.905 106 Q HN 0.628 nan 8.270 nan 0.000 0.420 107 D N -1.494 118.898 120.400 -0.014 0.000 2.319 107 D HA -0.026 4.609 4.640 -0.008 0.000 0.230 107 D C 0.098 176.391 176.300 -0.013 0.000 1.094 107 D CA 0.470 54.464 54.000 -0.011 0.000 0.856 107 D CB -0.279 40.517 40.800 -0.008 0.000 0.915 107 D HN 0.386 nan 8.370 nan 0.000 0.517 108 N N -0.765 117.925 118.700 -0.017 0.000 2.936 108 N HA -0.214 4.521 4.740 -0.008 0.000 0.236 108 N C -0.446 175.054 175.510 -0.017 0.000 0.930 108 N CA 1.400 54.439 53.050 -0.018 0.000 0.966 108 N CB -1.759 36.718 38.487 -0.016 0.000 1.090 108 N HN 0.546 nan 8.380 nan 0.000 0.592 109 T N -1.859 112.687 114.554 -0.012 0.000 2.795 109 T HA 0.356 4.702 4.350 -0.008 0.000 0.314 109 T C 0.318 175.017 174.700 -0.001 0.000 1.069 109 T CA 0.022 62.118 62.100 -0.007 0.000 1.071 109 T CB 1.170 70.038 68.868 0.000 0.000 0.988 109 T HN 0.250 nan 8.240 nan 0.000 0.543 110 K N 0.735 121.142 120.400 0.013 0.000 2.270 110 K HA 0.551 4.867 4.320 -0.008 0.000 0.255 110 K C -0.719 175.956 176.600 0.125 0.000 0.936 110 K CA -0.864 55.455 56.287 0.054 0.000 0.809 110 K CB 1.631 34.128 32.500 -0.006 0.000 1.131 110 K HN 0.542 nan 8.250 nan 0.000 0.427 111 K N 3.257 123.736 120.400 0.133 0.000 2.307 111 K HA 0.310 4.625 4.320 -0.008 0.000 0.263 111 K C -1.325 175.301 176.600 0.044 0.000 0.973 111 K CA -0.817 55.524 56.287 0.091 0.000 0.846 111 K CB 0.811 33.332 32.500 0.034 0.000 1.100 111 K HN 0.438 nan 8.250 nan 0.000 0.438 112 L N 7.063 128.246 121.223 -0.067 0.000 2.433 112 L HA 0.254 4.589 4.340 -0.008 0.000 0.275 112 L C 0.468 177.203 176.870 -0.225 0.000 1.128 112 L CA 0.625 55.203 54.840 -0.438 0.000 0.875 112 L CB 0.026 41.877 42.059 -0.347 0.000 1.171 112 L HN 0.879 nan 8.230 nan 0.000 0.463 113 I N 2.222 122.663 120.570 -0.216 0.000 4.187 113 I HA 0.641 4.806 4.170 -0.008 0.000 0.326 113 I C 0.468 176.515 176.117 -0.117 0.000 1.302 113 I CA 0.103 61.338 61.300 -0.109 0.000 1.196 113 I CB 0.252 38.234 38.000 -0.030 0.000 1.095 113 I HN 0.606 nan 8.210 nan 0.000 0.411 114 A N 1.006 123.725 122.820 -0.169 0.000 2.547 114 A HA 0.670 4.986 4.320 -0.008 0.000 0.297 114 A C -1.978 175.522 177.584 -0.140 0.000 1.056 114 A CA -0.316 51.645 52.037 -0.126 0.000 0.688 114 A CB 1.591 20.536 19.000 -0.092 0.000 1.282 114 A HN 0.194 nan 8.150 nan 0.000 0.400 115 D N 1.459 121.796 120.400 -0.104 0.000 2.375 115 D HA 0.348 4.983 4.640 -0.008 0.000 0.241 115 D C -1.399 174.842 176.300 -0.097 0.000 1.361 115 D CA -0.094 53.853 54.000 -0.089 0.000 0.995 115 D CB 0.524 41.274 40.800 -0.083 0.000 1.312 115 D HN 0.443 nan 8.370 nan 0.000 0.576 116 N N 3.030 121.667 118.700 -0.106 0.000 2.249 116 N HA 0.337 5.073 4.740 -0.008 0.000 0.296 116 N C -1.296 174.034 175.510 -0.300 0.000 1.051 116 N CA -0.666 52.223 53.050 -0.268 0.000 0.815 116 N CB 2.557 40.788 38.487 -0.426 0.000 1.487 116 N HN 0.305 nan 8.380 nan 0.000 0.475 117 L N 3.204 124.235 121.223 -0.320 0.000 2.265 117 L HA 0.465 4.800 4.340 -0.008 0.000 0.289 117 L C -1.212 175.470 176.870 -0.313 0.000 1.033 117 L CA -0.183 54.543 54.840 -0.190 0.000 0.814 117 L CB -0.134 41.869 42.059 -0.092 0.000 1.203 117 L HN 0.415 nan 8.230 nan 0.000 0.423 121 K N 0.707 121.098 120.400 -0.014 0.000 2.579 121 K HA 0.800 5.115 4.320 -0.008 0.000 0.284 121 K C 0.233 176.856 176.600 0.039 0.000 0.990 121 K CA -0.546 55.719 56.287 -0.037 0.000 0.880 121 K CB 1.242 33.683 32.500 -0.098 0.000 1.488 121 K HN 2.099 nan 8.250 nan 0.000 0.425 122 G N 0.726 109.572 108.800 0.078 0.000 2.760 122 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.246 122 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.246 122 G C -1.453 173.510 174.900 0.105 0.000 1.359 122 G CA -0.312 44.896 45.100 0.180 0.000 0.861 122 G HN 0.852 nan 8.290 nan 0.000 0.541 123 N N 0.968 119.728 118.700 0.100 0.000 2.476 123 N HA 0.546 5.281 4.740 -0.008 0.000 0.257 123 N C 0.806 176.320 175.510 0.006 0.000 0.970 123 N CA 0.546 53.605 53.050 0.016 0.000 0.938 123 N CB 1.067 39.554 38.487 -0.000 0.000 1.144 123 N HN 1.140 nan 8.380 nan 0.000 0.500 124 G N 1.079 109.876 108.800 -0.005 0.000 2.653 124 G HA2 0.072 4.027 3.960 -0.008 0.000 0.265 124 G HA3 0.072 4.027 3.960 -0.008 0.000 0.265 124 G C 1.128 175.994 174.900 -0.057 0.000 1.237 124 G CA 0.043 45.137 45.100 -0.010 0.000 0.946 124 G HN 0.623 nan 8.290 nan 0.000 0.522 125 S N -0.420 115.248 115.700 -0.053 0.000 2.368 125 S HA 0.084 4.549 4.470 -0.008 0.000 0.224 125 S C 1.585 176.129 174.600 -0.092 0.000 1.029 125 S CA 0.997 59.156 58.200 -0.068 0.000 0.988 125 S CB -0.658 62.509 63.200 -0.055 0.000 0.838 125 S HN 0.948 nan 8.310 nan 0.000 0.462 126 G N 1.056 109.804 108.800 -0.087 0.000 2.516 126 G HA2 0.559 4.515 3.960 -0.008 0.000 0.276 126 G HA3 0.559 4.515 3.960 -0.008 0.000 0.276 126 G C -0.113 174.686 174.900 -0.169 0.000 1.390 126 G CA -0.430 44.600 45.100 -0.117 0.000 1.050 126 G HN 0.763 nan 8.290 nan 0.000 0.519 127 A N -1.649 121.074 122.820 -0.163 0.000 2.404 127 A HA 0.505 4.820 4.320 -0.008 0.000 0.273 127 A C -0.487 177.032 177.584 -0.108 0.000 1.144 127 A CA -0.309 51.585 52.037 -0.239 0.000 0.806 127 A CB -0.683 18.244 19.000 -0.122 0.000 1.080 127 A HN 1.050 nan 8.150 nan 0.000 0.509 128 Y N 0.615 120.815 120.300 -0.167 0.000 3.037 128 Y HA -0.236 4.309 4.550 -0.008 0.000 0.204 128 Y C 1.136 177.052 175.900 0.027 0.000 1.275 128 Y CA 1.241 59.269 58.100 -0.121 0.000 1.066 128 Y CB -2.365 36.054 38.460 -0.068 0.000 1.305 128 Y HN 0.979 nan 8.280 nan 0.000 0.499 129 T N -1.918 112.677 114.554 0.069 0.000 2.924 129 T HA 0.811 5.156 4.350 -0.008 0.000 0.291 129 T C -0.494 174.284 174.700 0.130 0.000 1.045 129 T CA -1.214 60.981 62.100 0.159 0.000 1.015 129 T CB 2.911 71.817 68.868 0.062 0.000 1.103 129 T HN 0.437 nan 8.240 nan 0.000 0.496 130 R N 1.161 121.799 120.500 0.230 0.000 2.480 130 R HA 0.430 4.765 4.340 -0.008 0.000 0.306 130 R C -1.498 174.875 176.300 0.121 0.000 0.958 130 R CA -0.563 55.637 56.100 0.167 0.000 0.861 130 R CB 0.998 31.440 30.300 0.236 0.000 1.171 130 R HN 0.627 nan 8.270 nan 0.000 0.445 131 D N 5.046 125.489 120.400 0.072 0.000 2.312 131 D HA 0.155 4.790 4.640 -0.008 0.000 0.252 131 D C 0.930 177.244 176.300 0.023 0.000 1.150 131 D CA -0.022 53.997 54.000 0.032 0.000 0.870 131 D CB 1.335 42.138 40.800 0.004 0.000 1.153 131 D HN 0.524 nan 8.370 nan 0.000 0.457 132 I N 0.449 121.007 120.570 -0.021 0.000 2.726 132 I HA 0.008 4.173 4.170 -0.008 0.000 0.243 132 I C 1.252 177.255 176.117 -0.190 0.000 1.082 132 I CA 0.604 61.838 61.300 -0.109 0.000 1.447 132 I CB 0.364 38.265 38.000 -0.164 0.000 1.250 132 I HN 0.295 nan 8.210 nan 0.000 0.453 133 T N -1.092 113.362 114.554 -0.167 0.000 2.749 133 T HA 0.355 4.701 4.350 -0.008 0.000 0.310 133 T C -1.403 173.309 174.700 0.020 0.000 1.496 133 T CA -0.439 61.605 62.100 -0.092 0.000 1.006 133 T CB 1.734 70.483 68.868 -0.199 0.000 1.457 133 T HN -0.006 nan 8.240 nan 0.000 0.497 134 T N 2.387 116.983 114.554 0.070 0.000 2.824 134 T HA 0.738 5.084 4.350 -0.008 0.000 0.282 134 T C -0.778 173.952 174.700 0.050 0.000 0.993 134 T CA -0.455 61.697 62.100 0.087 0.000 0.967 134 T CB 0.532 69.474 68.868 0.123 0.000 0.960 134 T HN 0.471 nan 8.240 nan 0.000 0.441 135 I N 1.661 122.261 120.570 0.050 0.000 2.582 135 I HA 0.333 4.499 4.170 -0.008 0.000 0.292 135 I C -0.048 176.107 176.117 0.064 0.000 1.066 135 I CA -0.907 60.427 61.300 0.057 0.000 1.053 135 I CB 2.398 40.445 38.000 0.078 0.000 1.241 135 I HN 0.488 nan 8.210 nan 0.000 0.421 136 S N 6.588 122.303 115.700 0.025 0.000 2.448 136 S HA 0.528 4.994 4.470 -0.008 0.000 0.279 136 S C -0.350 174.289 174.600 0.065 0.000 1.195 136 S CA -0.425 57.792 58.200 0.029 0.000 1.051 136 S CB 0.093 63.271 63.200 -0.038 0.000 0.948 136 S HN 0.273 nan 8.310 nan 0.000 0.493 137 L N 3.219 124.530 121.223 0.147 0.000 2.341 137 L HA 0.502 4.837 4.340 -0.008 0.000 0.278 137 L C -0.302 176.685 176.870 0.194 0.000 1.005 137 L CA -1.050 53.827 54.840 0.062 0.000 0.818 137 L CB 1.453 43.401 42.059 -0.185 0.000 1.259 137 L HN 0.397 nan 8.230 nan 0.000 0.418 138 D N 2.339 122.875 120.400 0.226 0.000 2.313 138 D HA 0.158 4.793 4.640 -0.008 0.000 0.247 138 D C -0.072 176.408 176.300 0.300 0.000 1.094 138 D CA -0.366 53.780 54.000 0.242 0.000 0.925 138 D CB 0.949 41.864 40.800 0.192 0.000 1.188 138 D HN 0.291 nan 8.370 nan 0.000 0.430 139 K N 0.770 121.308 120.400 0.229 0.000 2.530 139 K HA 0.366 4.682 4.320 -0.008 0.000 0.280 139 K C 0.600 177.293 176.600 0.155 0.000 1.004 139 K CA 0.234 56.637 56.287 0.193 0.000 1.071 139 K CB 0.198 32.780 32.500 0.137 0.000 0.876 139 K HN 0.633 nan 8.250 nan 0.000 0.487 140 G N 1.676 110.556 108.800 0.134 0.000 2.345 140 G HA2 0.108 4.063 3.960 -0.008 0.000 0.285 140 G HA3 0.108 4.063 3.960 -0.008 0.000 0.285 140 G C -1.777 173.063 174.900 -0.100 0.000 1.297 140 G CA -0.913 44.162 45.100 -0.043 0.000 0.875 140 G HN 0.399 nan 8.290 nan 0.000 0.506 141 K N -0.587 119.608 120.400 -0.341 0.000 2.259 141 K HA 0.773 5.088 4.320 -0.008 0.000 0.252 141 K C -1.652 174.666 176.600 -0.470 0.000 0.936 141 K CA -0.589 55.571 56.287 -0.211 0.000 0.810 141 K CB 1.525 33.964 32.500 -0.101 0.000 1.143 141 K HN 0.492 nan 8.250 nan 0.000 0.427 142 Y N 2.137 122.513 120.300 0.126 0.000 2.553 142 Y HA 0.454 4.999 4.550 -0.007 0.000 0.347 142 Y C -0.529 175.494 175.900 0.206 0.000 1.019 142 Y CA -1.254 56.942 58.100 0.161 0.000 1.032 142 Y CB 1.369 39.976 38.460 0.246 0.000 1.284 142 Y HN 0.222 nan 8.280 nan 0.000 0.466 143 I N 2.982 123.740 120.570 0.313 0.000 2.330 143 I HA 0.236 4.401 4.170 -0.008 0.000 0.289 143 I C -0.928 175.337 176.117 0.247 0.000 1.001 143 I CA -1.033 60.424 61.300 0.262 0.000 1.193 143 I CB 0.058 38.140 38.000 0.137 0.000 1.345 143 I HN 0.411 nan 8.210 nan 0.000 0.461 144 F N 5.686 125.699 119.950 0.105 0.000 2.415 144 F HA 0.482 5.005 4.527 -0.007 0.000 0.348 144 F C 0.816 176.615 175.800 -0.001 0.000 1.119 144 F CA -0.504 57.527 58.000 0.052 0.000 1.069 144 F CB 1.063 40.089 39.000 0.044 0.000 1.124 144 F HN 0.349 nan 8.300 nan 0.000 0.472 145 R N 4.468 125.020 120.500 0.088 0.000 2.437 145 R HA 0.725 5.060 4.340 -0.008 0.000 0.310 145 R C -1.770 174.505 176.300 -0.042 0.000 0.955 145 R CA -0.664 55.455 56.100 0.031 0.000 0.851 145 R CB 0.875 31.200 30.300 0.040 0.000 1.161 145 R HN 0.637 nan 8.270 nan 0.000 0.446 146 I N 3.085 123.598 120.570 -0.095 0.000 2.418 146 I HA 0.284 4.449 4.170 -0.008 0.000 0.287 146 I C -0.544 175.530 176.117 -0.071 0.000 1.008 146 I CA -0.336 60.862 61.300 -0.171 0.000 1.104 146 I CB 1.965 39.713 38.000 -0.420 0.000 1.264 146 I HN 0.581 nan 8.210 nan 0.000 0.438 147 E N 5.004 125.190 120.200 -0.024 0.000 2.199 147 E HA 0.357 4.703 4.350 -0.008 0.000 0.265 147 E C -0.938 175.691 176.600 0.049 0.000 0.882 147 E CA -0.804 55.605 56.400 0.014 0.000 0.759 147 E CB 1.163 30.875 29.700 0.021 0.000 1.148 147 E HN 0.543 nan 8.360 nan 0.000 0.412 148 N N 5.550 124.289 118.700 0.065 0.000 2.408 148 N HA 0.071 4.807 4.740 -0.008 0.000 0.257 148 N C 0.708 176.284 175.510 0.109 0.000 1.064 148 N CA -0.204 52.916 53.050 0.116 0.000 0.952 148 N CB 0.574 39.141 38.487 0.133 0.000 1.093 148 N HN 0.535 nan 8.380 nan 0.000 0.490 149 I N 1.612 122.259 120.570 0.128 0.000 2.277 149 I HA -0.015 4.151 4.170 -0.008 0.000 0.243 149 I C 0.501 176.655 176.117 0.062 0.000 1.094 149 I CA 1.216 62.569 61.300 0.089 0.000 1.393 149 I CB -0.809 37.244 38.000 0.087 0.000 1.078 149 I HN 0.623 nan 8.210 nan 0.000 0.417 150 E N 0.389 120.642 120.200 0.089 0.000 2.212 150 E HA 0.583 4.929 4.350 -0.008 0.000 0.270 150 E C -0.539 175.938 176.600 -0.206 0.000 0.956 150 E CA -0.656 55.683 56.400 -0.102 0.000 0.825 150 E CB 2.010 31.561 29.700 -0.249 0.000 1.167 150 E HN 0.160 nan 8.360 nan 0.000 0.400 151 A N 2.282 124.915 122.820 -0.312 0.000 2.362 151 A HA 0.438 4.753 4.320 -0.008 0.000 0.276 151 A C -1.054 176.230 177.584 -0.499 0.000 1.153 151 A CA -0.157 51.741 52.037 -0.230 0.000 0.813 151 A CB -0.227 18.700 19.000 -0.122 0.000 1.081 151 A HN 0.454 nan 8.150 nan 0.000 0.507 152 F N 2.250 122.274 119.950 0.123 0.000 2.382 152 F HA 0.245 4.768 4.527 -0.006 0.000 0.361 152 F C 1.579 177.439 175.800 0.100 0.000 1.109 152 F CA -0.104 57.995 58.000 0.166 0.000 1.031 152 F CB 1.899 41.073 39.000 0.291 0.000 1.234 152 F HN 0.694 nan 8.300 nan 0.000 0.445 153 S N 0.527 116.345 115.700 0.196 0.000 2.419 153 S HA -0.104 4.362 4.470 -0.008 0.000 0.233 153 S C 0.628 175.302 174.600 0.123 0.000 1.016 153 S CA 0.425 58.700 58.200 0.125 0.000 0.974 153 S CB -0.461 62.795 63.200 0.092 0.000 0.786 153 S HN 0.598 nan 8.310 nan 0.000 0.492 157 G N 4.019 112.821 108.800 0.004 0.000 2.189 157 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.267 157 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.267 157 G C 0.285 175.172 174.900 -0.021 0.000 0.975 157 G CA 0.647 45.746 45.100 -0.001 0.000 0.644 157 G HN 0.695 nan 8.290 nan 0.000 0.537 158 R N 0.556 121.033 120.500 -0.039 0.000 2.346 158 R HA 0.562 4.897 4.340 -0.008 0.000 0.311 158 R C 0.071 176.323 176.300 -0.080 0.000 0.983 158 R CA -0.743 55.314 56.100 -0.072 0.000 0.880 158 R CB 0.508 30.758 30.300 -0.085 0.000 1.100 158 R HN 0.163 nan 8.270 nan 0.000 0.453 159 K N 2.588 122.934 120.400 -0.089 0.000 2.322 159 K HA 0.256 4.571 4.320 -0.008 0.000 0.283 159 K C -1.004 175.502 176.600 -0.157 0.000 1.042 159 K CA -0.297 55.931 56.287 -0.097 0.000 0.958 159 K CB 1.552 34.007 32.500 -0.075 0.000 0.984 159 K HN 0.261 nan 8.250 nan 0.000 0.473 160 V N 3.190 122.987 119.914 -0.194 0.000 2.638 160 V HA 0.207 4.323 4.120 -0.008 0.000 0.306 160 V C -0.936 175.041 176.094 -0.195 0.000 1.052 160 V CA -1.018 61.080 62.300 -0.336 0.000 0.885 160 V CB 2.107 33.630 31.823 -0.500 0.000 0.999 160 V HN 0.718 nan 8.190 nan 0.000 0.424 161 D N 2.861 123.156 120.400 -0.175 0.000 2.278 161 D HA 0.365 5.000 4.640 -0.008 0.000 0.245 161 D C -0.659 175.632 176.300 -0.015 0.000 1.052 161 D CA -0.203 53.759 54.000 -0.064 0.000 0.834 161 D CB 2.177 42.941 40.800 -0.060 0.000 1.194 161 D HN 0.407 nan 8.370 nan 0.000 0.481 162 F N 1.986 121.891 119.950 -0.074 0.000 2.467 162 F HA 0.257 4.780 4.527 -0.006 0.000 0.362 162 F C -0.133 175.650 175.800 -0.028 0.000 1.090 162 F CA 0.269 58.247 58.000 -0.037 0.000 1.202 162 F CB 0.673 39.666 39.000 -0.012 0.000 1.113 162 F HN -0.013 nan 8.300 nan 0.000 0.541 163 T N 7.800 121.979 114.554 -0.625 0.000 2.861 163 T HA 0.549 4.894 4.350 -0.008 0.000 0.287 163 T C -0.549 173.879 174.700 -0.453 0.000 1.003 163 T CA -0.482 61.388 62.100 -0.385 0.000 0.977 163 T CB 1.232 70.012 68.868 -0.146 0.000 0.996 163 T HN 0.409 nan 8.240 nan 0.000 0.448 164 I N 4.470 124.881 120.570 -0.265 0.000 2.362 164 I HA 0.530 4.695 4.170 -0.008 0.000 0.289 164 I C -0.736 175.458 176.117 0.129 0.000 0.994 164 I CA -0.992 60.223 61.300 -0.142 0.000 1.158 164 I CB 0.799 38.637 38.000 -0.269 0.000 1.315 164 I HN 0.698 nan 8.210 nan 0.000 0.451 165 Y N 4.858 125.195 120.300 0.062 0.000 2.581 165 Y HA 0.664 5.211 4.550 -0.006 0.000 0.345 165 Y C -0.809 175.161 175.900 0.116 0.000 1.036 165 Y CA -1.418 56.751 58.100 0.114 0.000 1.042 165 Y CB 1.049 39.536 38.460 0.045 0.000 1.289 165 Y HN 0.405 nan 8.280 nan 0.000 0.471 166 I N 3.128 123.705 120.570 0.010 0.000 2.634 166 I HA 0.055 4.220 4.170 -0.008 0.000 0.284 166 I C -0.224 175.646 176.117 -0.412 0.000 1.124 166 I CA 0.018 61.059 61.300 -0.432 0.000 1.417 166 I CB 0.470 38.255 38.000 -0.358 0.000 1.396 166 I HN 0.835 nan 8.210 nan 0.000 0.571 167 N N 7.199 125.576 118.700 -0.538 0.000 2.402 167 N HA 0.061 4.797 4.740 -0.008 0.000 0.252 167 N C -0.007 175.493 175.510 -0.015 0.000 1.118 167 N CA -0.044 52.733 53.050 -0.454 0.000 0.945 167 N CB 0.612 38.684 38.487 -0.691 0.000 1.147 167 N HN 0.360 nan 8.380 nan 0.000 0.495 168 K N 2.454 122.880 120.400 0.043 0.000 2.546 168 K HA 0.055 4.371 4.320 -0.008 0.000 0.198 168 K C 0.225 176.895 176.600 0.116 0.000 1.028 168 K CA 0.154 56.477 56.287 0.060 0.000 1.150 168 K CB -0.375 32.143 32.500 0.030 0.000 0.876 168 K HN 0.746 nan 8.250 nan 0.000 0.508 169 R N 0.000 120.587 120.500 0.145 0.000 2.786 169 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 169 R CA 0.000 56.175 56.100 0.125 0.000 0.921 169 R CB 0.000 30.356 30.300 0.093 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535