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 1z54_1_B DATA FIRST_RESID 1 DATA SEQUENCE MESVTRIKVR YAETDQMGVV HHSVYAVYLE AARVDFLERA GLPYHRVEAR DATA SEQUENCE GVFFPVVELG LTFRAPARFG EVVEVRTRLA ELSSRALLFR YRVEREGVLL DATA SEQUENCE AEGFTRHLCQ VXERAARIPE DIYRALSVLH LK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.395 176.300 0.159 0.000 1.140 1 M CA 0.000 55.347 55.300 0.078 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 E N 1.939 122.216 120.200 0.128 0.000 2.212 2 E HA 0.804 5.153 4.350 -0.002 0.000 0.268 2 E C -0.728 175.967 176.600 0.159 0.000 0.902 2 E CA -0.271 56.234 56.400 0.176 0.000 0.779 2 E CB 1.894 31.659 29.700 0.108 0.000 1.172 2 E HN 0.659 nan 8.360 nan 0.000 0.409 3 S N 1.651 117.494 115.700 0.239 0.000 2.568 3 S HA 0.667 5.136 4.470 -0.002 0.000 0.302 3 S C -0.853 173.842 174.600 0.158 0.000 1.082 3 S CA -0.771 57.531 58.200 0.169 0.000 1.009 3 S CB 1.759 65.074 63.200 0.192 0.000 1.069 3 S HN 0.254 nan 8.310 nan 0.000 0.500 4 V N 1.934 121.909 119.914 0.102 0.000 2.540 4 V HA 0.599 4.718 4.120 -0.002 0.000 0.302 4 V C -0.382 175.752 176.094 0.066 0.000 1.035 4 V CA -0.464 61.886 62.300 0.083 0.000 0.873 4 V CB 1.836 33.691 31.823 0.054 0.000 0.992 4 V HN 1.069 nan 8.190 nan 0.000 0.428 5 T N 5.296 119.887 114.554 0.062 0.000 2.786 5 T HA 0.490 4.839 4.350 -0.002 0.000 0.283 5 T C -0.198 174.497 174.700 -0.009 0.000 0.992 5 T CA -0.617 61.503 62.100 0.034 0.000 0.954 5 T CB 0.898 69.795 68.868 0.048 0.000 0.934 5 T HN 0.516 nan 8.240 nan 0.000 0.440 6 R N 2.778 123.263 120.500 -0.024 0.000 2.312 6 R HA 0.629 4.968 4.340 -0.002 0.000 0.311 6 R C -0.547 175.698 176.300 -0.091 0.000 1.004 6 R CA -0.537 55.529 56.100 -0.056 0.000 0.902 6 R CB 1.123 31.400 30.300 -0.039 0.000 1.073 6 R HN 0.558 nan 8.270 nan 0.000 0.457 7 I N 2.476 122.949 120.570 -0.161 0.000 2.478 7 I HA 0.234 4.403 4.170 -0.002 0.000 0.287 7 I C -0.226 175.770 176.117 -0.202 0.000 1.042 7 I CA -0.774 60.398 61.300 -0.213 0.000 1.067 7 I CB 2.141 39.889 38.000 -0.419 0.000 1.233 7 I HN 0.357 nan 8.210 nan 0.000 0.431 8 K N 5.813 126.142 120.400 -0.117 0.000 2.312 8 K HA 0.368 4.687 4.320 -0.002 0.000 0.287 8 K C -0.602 175.968 176.600 -0.050 0.000 1.062 8 K CA -0.448 55.787 56.287 -0.087 0.000 0.934 8 K CB 1.061 33.529 32.500 -0.052 0.000 1.027 8 K HN 0.393 nan 8.250 nan 0.000 0.478 9 V N 5.553 125.442 119.914 -0.041 0.000 2.599 9 V HA 0.009 4.128 4.120 -0.002 0.000 0.300 9 V C 0.662 176.895 176.094 0.233 0.000 1.034 9 V CA 0.287 62.643 62.300 0.092 0.000 1.115 9 V CB 0.415 32.298 31.823 0.100 0.000 0.934 9 V HN 0.785 nan 8.190 nan 0.000 0.485 10 R N 2.822 123.491 120.500 0.281 0.000 2.457 10 R HA 0.241 4.580 4.340 -0.002 0.000 0.284 10 R C 0.635 177.144 176.300 0.348 0.000 1.024 10 R CA -0.581 55.722 56.100 0.338 0.000 1.025 10 R CB 0.772 31.190 30.300 0.195 0.000 1.063 10 R HN 0.729 nan 8.270 nan 0.000 0.493 11 Y N 2.191 122.531 120.300 0.067 0.000 2.151 11 Y HA -0.301 4.248 4.550 -0.002 0.000 0.284 11 Y C 2.104 177.896 175.900 -0.180 0.000 1.166 11 Y CA 2.353 60.191 58.100 -0.438 0.000 1.163 11 Y CB -0.132 37.922 38.460 -0.677 0.000 0.974 11 Y HN 0.793 nan 8.280 nan 0.000 0.511 12 A N -0.153 122.691 122.820 0.040 0.000 2.076 12 A HA -0.195 4.124 4.320 -0.002 0.000 0.220 12 A C 1.899 179.442 177.584 -0.069 0.000 1.160 12 A CA 1.806 53.834 52.037 -0.015 0.000 0.653 12 A CB -0.621 18.392 19.000 0.021 0.000 0.801 12 A HN 0.669 nan 8.150 nan 0.000 0.455 13 E N -0.007 120.169 120.200 -0.039 0.000 2.481 13 E HA 0.003 4.352 4.350 -0.002 0.000 0.195 13 E C 0.515 177.075 176.600 -0.067 0.000 1.047 13 E CA 0.568 56.937 56.400 -0.053 0.000 0.867 13 E CB -0.001 29.697 29.700 -0.002 0.000 0.858 13 E HN 0.743 nan 8.360 nan 0.000 0.513 14 T N 0.032 114.515 114.554 -0.118 0.000 2.922 14 T HA 0.274 4.623 4.350 -0.002 0.000 0.285 14 T C -0.122 174.508 174.700 -0.116 0.000 1.005 14 T CA -1.046 60.988 62.100 -0.110 0.000 1.061 14 T CB 1.645 70.410 68.868 -0.171 0.000 1.007 14 T HN -0.070 nan 8.240 nan 0.000 0.502 15 D N 0.518 120.893 120.400 -0.042 0.000 2.588 15 D HA 0.231 4.870 4.640 -0.002 0.000 0.268 15 D C 1.297 177.575 176.300 -0.036 0.000 1.176 15 D CA -0.826 53.165 54.000 -0.015 0.000 1.080 15 D CB 0.419 41.290 40.800 0.118 0.000 1.186 15 D HN 0.524 nan 8.370 nan 0.000 0.619 16 Q N -1.110 118.682 119.800 -0.013 0.000 2.226 16 Q HA -0.053 4.286 4.340 -0.002 0.000 0.204 16 Q C 1.780 177.775 176.000 -0.009 0.000 0.975 16 Q CA 1.114 56.907 55.803 -0.016 0.000 0.866 16 Q CB -0.207 28.528 28.738 -0.005 0.000 0.915 16 Q HN 0.499 nan 8.270 nan 0.000 0.440 17 M N -0.989 118.612 119.600 0.002 0.000 2.686 17 M HA 0.025 4.505 4.480 -0.002 0.000 0.246 17 M C 1.014 177.315 176.300 0.001 0.000 1.096 17 M CA 1.016 56.317 55.300 0.002 0.000 1.076 17 M CB 0.129 32.729 32.600 0.000 0.000 1.504 17 M HN 0.455 nan 8.290 nan 0.000 0.524 18 G N 1.337 110.131 108.800 -0.010 0.000 2.143 18 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.249 18 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.249 18 G C 0.120 175.027 174.900 0.011 0.000 0.981 18 G CA 0.287 45.381 45.100 -0.009 0.000 0.665 18 G HN 0.512 nan 8.290 nan 0.000 0.528 19 V N -2.994 116.929 119.914 0.016 0.000 3.113 19 V HA 0.879 4.998 4.120 -0.002 0.000 0.316 19 V C 0.901 177.022 176.094 0.045 0.000 1.125 19 V CA -1.189 61.138 62.300 0.044 0.000 1.026 19 V CB 1.904 33.758 31.823 0.052 0.000 1.080 19 V HN 0.592 nan 8.190 nan 0.000 0.444 20 V N 2.799 122.761 119.914 0.079 0.000 2.493 20 V HA 0.081 4.200 4.120 -0.002 0.000 0.292 20 V C 0.847 176.979 176.094 0.064 0.000 1.016 20 V CA 0.131 62.457 62.300 0.044 0.000 1.097 20 V CB -0.513 31.303 31.823 -0.012 0.000 0.947 20 V HN 1.035 nan 8.190 nan 0.000 0.479 21 H N 6.363 125.382 119.070 -0.084 0.000 3.001 21 H HA -0.018 4.537 4.556 -0.001 0.000 0.334 21 H C 1.654 176.913 175.328 -0.114 0.000 1.034 21 H CA 0.391 56.361 56.048 -0.130 0.000 1.420 21 H CB 0.682 30.312 29.762 -0.219 0.000 1.405 21 H HN 0.904 nan 8.280 nan 0.000 0.593 22 H N 2.532 121.256 119.070 -0.577 0.000 2.460 22 H HA -0.153 4.402 4.556 -0.002 0.000 0.297 22 H C 1.648 176.943 175.328 -0.054 0.000 1.103 22 H CA 1.368 57.122 56.048 -0.489 0.000 1.292 22 H CB -0.213 28.929 29.762 -1.032 0.000 1.376 22 H HN 0.482 nan 8.280 nan 0.000 0.531 23 S N 0.796 116.285 115.700 -0.352 0.000 2.453 23 S HA -0.036 4.433 4.470 -0.002 0.000 0.231 23 S C 2.143 176.718 174.600 -0.042 0.000 1.005 23 S CA 0.716 58.874 58.200 -0.069 0.000 0.949 23 S CB -0.635 62.538 63.200 -0.045 0.000 0.774 23 S HN 0.231 nan 8.310 nan 0.000 0.510 24 V N 0.654 120.506 119.914 -0.104 0.000 2.667 24 V HA -0.089 4.030 4.120 -0.002 0.000 0.252 24 V C 2.067 177.837 176.094 -0.540 0.000 1.065 24 V CA 1.387 63.480 62.300 -0.345 0.000 1.083 24 V CB -1.144 30.390 31.823 -0.482 0.000 0.692 24 V HN 0.491 nan 8.190 nan 0.000 0.468 25 Y N 0.804 120.908 120.300 -0.326 0.000 2.193 25 Y HA -0.269 4.280 4.550 -0.002 0.000 0.285 25 Y C 2.528 178.345 175.900 -0.139 0.000 1.166 25 Y CA 1.541 59.528 58.100 -0.189 0.000 1.181 25 Y CB -0.646 37.913 38.460 0.167 0.000 0.976 25 Y HN 0.229 nan 8.280 nan 0.000 0.520 26 A N -0.509 122.327 122.820 0.025 0.000 1.933 26 A HA -0.160 4.160 4.320 -0.002 0.000 0.218 26 A C 2.342 179.879 177.584 -0.079 0.000 1.175 26 A CA 1.933 53.943 52.037 -0.045 0.000 0.628 26 A CB -1.130 17.852 19.000 -0.030 0.000 0.814 26 A HN 0.264 nan 8.150 nan 0.000 0.444 27 V N -1.365 118.485 119.914 -0.106 0.000 2.515 27 V HA -0.272 3.847 4.120 -0.002 0.000 0.250 27 V C 2.257 178.373 176.094 0.036 0.000 1.058 27 V CA 1.600 63.862 62.300 -0.063 0.000 1.064 27 V CB -1.097 30.669 31.823 -0.096 0.000 0.675 27 V HN 0.706 nan 8.190 nan 0.000 0.461 28 Y N -0.158 120.087 120.300 -0.091 0.000 2.145 28 Y HA -0.191 4.358 4.550 -0.001 0.000 0.286 28 Y C 2.452 178.269 175.900 -0.139 0.000 1.145 28 Y CA 0.941 58.979 58.100 -0.103 0.000 1.148 28 Y CB -0.155 38.233 38.460 -0.121 0.000 0.981 28 Y HN 0.192 nan 8.280 nan 0.000 0.507 29 L N 0.068 121.246 121.223 -0.074 0.000 2.079 29 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 29 L C 2.394 179.115 176.870 -0.247 0.000 1.081 29 L CA 1.463 56.039 54.840 -0.439 0.000 0.752 29 L CB -0.561 41.027 42.059 -0.786 0.000 0.896 29 L HN 0.338 nan 8.230 nan 0.000 0.433 30 E N 0.658 120.790 120.200 -0.113 0.000 2.047 30 E HA -0.222 4.127 4.350 -0.002 0.000 0.191 30 E C 2.283 178.872 176.600 -0.018 0.000 0.987 30 E CA 1.183 57.552 56.400 -0.053 0.000 0.799 30 E CB -0.001 29.690 29.700 -0.016 0.000 0.752 30 E HN 0.425 nan 8.360 nan 0.000 0.449 31 A N 1.157 123.990 122.820 0.022 0.000 1.933 31 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 31 A C 2.356 179.965 177.584 0.043 0.000 1.175 31 A CA 1.852 53.915 52.037 0.043 0.000 0.628 31 A CB -0.715 18.321 19.000 0.060 0.000 0.814 31 A HN 0.424 nan 8.150 nan 0.000 0.444 32 A N -0.201 122.643 122.820 0.042 0.000 1.898 32 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 32 A C 2.246 179.888 177.584 0.097 0.000 1.181 32 A CA 1.694 53.784 52.037 0.089 0.000 0.620 32 A CB -0.490 18.587 19.000 0.129 0.000 0.819 32 A HN 0.579 nan 8.150 nan 0.000 0.442 33 R N -0.313 120.194 120.500 0.012 0.000 2.081 33 R HA -0.094 4.245 4.340 -0.002 0.000 0.235 33 R C 1.812 178.047 176.300 -0.107 0.000 1.131 33 R CA 1.846 57.812 56.100 -0.224 0.000 0.960 33 R CB -0.429 29.622 30.300 -0.415 0.000 0.856 33 R HN 0.265 nan 8.270 nan 0.000 0.436 34 V N 1.459 121.352 119.914 -0.035 0.000 2.427 34 V HA -0.205 3.915 4.120 -0.002 0.000 0.248 34 V C 1.942 178.104 176.094 0.112 0.000 1.051 34 V CA 2.137 64.466 62.300 0.048 0.000 1.048 34 V CB -0.576 31.294 31.823 0.078 0.000 0.666 34 V HN 0.461 nan 8.190 nan 0.000 0.456 35 D N -0.320 120.144 120.400 0.107 0.000 2.117 35 D HA -0.222 4.417 4.640 -0.002 0.000 0.198 35 D C 1.936 178.319 176.300 0.138 0.000 0.982 35 D CA 1.271 55.337 54.000 0.110 0.000 0.828 35 D CB -0.200 40.657 40.800 0.095 0.000 0.967 35 D HN 0.364 nan 8.370 nan 0.000 0.464 36 F N 0.760 120.715 119.950 0.008 0.000 2.102 36 F HA -0.078 4.448 4.527 -0.002 0.000 0.298 36 F C 2.000 177.823 175.800 0.039 0.000 1.105 36 F CA 1.321 59.334 58.000 0.021 0.000 1.239 36 F CB -0.258 38.745 39.000 0.006 0.000 0.991 36 F HN -0.012 nan 8.300 nan 0.000 0.474 37 L N -0.072 121.342 121.223 0.319 0.000 2.093 37 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 37 L C 2.503 179.443 176.870 0.116 0.000 1.085 37 L CA 1.783 56.763 54.840 0.234 0.000 0.755 37 L CB -0.835 41.374 42.059 0.250 0.000 0.904 37 L HN 0.255 nan 8.230 nan 0.000 0.435 38 E N 0.509 120.776 120.200 0.111 0.000 2.077 38 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 38 E C 2.351 178.966 176.600 0.024 0.000 0.989 38 E CA 0.979 57.430 56.400 0.085 0.000 0.800 38 E CB 0.138 29.903 29.700 0.109 0.000 0.746 38 E HN 0.375 nan 8.360 nan 0.000 0.452 39 R N -0.131 120.358 120.500 -0.019 0.000 2.120 39 R HA -0.064 4.275 4.340 -0.002 0.000 0.234 39 R C 2.158 178.393 176.300 -0.107 0.000 1.123 39 R CA 0.952 57.010 56.100 -0.070 0.000 0.975 39 R CB -0.199 30.032 30.300 -0.114 0.000 0.866 39 R HN 0.102 nan 8.270 nan 0.000 0.446 40 A N 0.338 123.072 122.820 -0.144 0.000 2.235 40 A HA 0.159 4.478 4.320 -0.002 0.000 0.208 40 A C 1.374 178.930 177.584 -0.047 0.000 1.172 40 A CA 0.838 52.794 52.037 -0.134 0.000 0.786 40 A CB -0.234 18.670 19.000 -0.160 0.000 0.804 40 A HN 0.476 nan 8.150 nan 0.000 0.479 41 G N -1.429 107.359 108.800 -0.020 0.000 2.137 41 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.237 41 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.237 41 G C 0.105 175.015 174.900 0.017 0.000 1.002 41 G CA 0.301 45.401 45.100 -0.001 0.000 0.702 41 G HN 0.620 nan 8.290 nan 0.000 0.515 42 L N 1.323 122.571 121.223 0.043 0.000 2.892 42 L HA 0.286 4.625 4.340 -0.002 0.000 0.251 42 L C -1.921 175.004 176.870 0.091 0.000 1.339 42 L CA -1.842 53.043 54.840 0.075 0.000 0.900 42 L CB 1.007 43.151 42.059 0.141 0.000 1.246 42 L HN -0.022 nan 8.230 nan 0.000 0.524 43 P HA -0.164 nan 4.420 nan 0.000 0.258 43 P C 0.392 177.668 177.300 -0.039 0.000 1.187 43 P CA 0.280 63.386 63.100 0.009 0.000 0.767 43 P CB 0.624 32.258 31.700 -0.110 0.000 0.770 44 Y N 5.419 125.734 120.300 0.026 0.000 2.241 44 Y HA -0.293 4.256 4.550 -0.002 0.000 0.286 44 Y C 2.542 178.432 175.900 -0.017 0.000 1.166 44 Y CA 2.361 60.487 58.100 0.043 0.000 1.203 44 Y CB -1.000 37.542 38.460 0.137 0.000 0.977 44 Y HN 0.567 nan 8.280 nan 0.000 0.529 45 H N -2.232 116.843 119.070 0.007 0.000 2.421 45 H HA -0.028 4.527 4.556 -0.001 0.000 0.298 45 H C 2.001 177.238 175.328 -0.151 0.000 1.087 45 H CA 1.388 57.386 56.048 -0.084 0.000 1.330 45 H CB -0.241 29.524 29.762 0.006 0.000 1.388 45 H HN 0.002 nan 8.280 nan 0.000 0.526 46 R N 0.732 120.814 120.500 -0.696 0.000 2.093 46 R HA 0.028 4.367 4.340 -0.002 0.000 0.224 46 R C 2.385 178.478 176.300 -0.346 0.000 1.101 46 R CA 0.922 56.746 56.100 -0.459 0.000 0.979 46 R CB -0.484 29.544 30.300 -0.453 0.000 0.877 46 R HN 0.356 nan 8.270 nan 0.000 0.441 47 V N 1.534 121.223 119.914 -0.374 0.000 2.343 47 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 47 V C 2.165 177.881 176.094 -0.630 0.000 1.051 47 V CA 1.740 63.798 62.300 -0.403 0.000 1.036 47 V CB -0.364 31.276 31.823 -0.306 0.000 0.654 47 V HN 0.348 nan 8.190 nan 0.000 0.451 48 E N 0.014 119.729 120.200 -0.808 0.000 2.152 48 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 48 E C 2.358 178.624 176.600 -0.558 0.000 0.983 48 E CA 1.057 56.886 56.400 -0.951 0.000 0.818 48 E CB -0.277 28.998 29.700 -0.707 0.000 0.758 48 E HN 0.591 nan 8.360 nan 0.000 0.467 49 A N 2.346 124.962 122.820 -0.340 0.000 1.917 49 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 49 A C 2.070 179.545 177.584 -0.182 0.000 1.182 49 A CA 1.785 53.710 52.037 -0.186 0.000 0.633 49 A CB -0.671 18.251 19.000 -0.130 0.000 0.819 49 A HN 0.258 nan 8.150 nan 0.000 0.448 50 R N -1.057 119.303 120.500 -0.234 0.000 2.325 50 R HA 0.314 4.654 4.340 -0.002 0.000 0.214 50 R C 1.016 177.195 176.300 -0.201 0.000 0.961 50 R CA 0.692 56.685 56.100 -0.179 0.000 1.086 50 R CB -0.719 29.487 30.300 -0.158 0.000 1.037 50 R HN 0.880 nan 8.270 nan 0.000 0.493 51 G N 0.464 109.080 108.800 -0.306 0.000 2.136 51 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.242 51 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.242 51 G C -0.141 174.505 174.900 -0.423 0.000 0.989 51 G CA 0.079 45.031 45.100 -0.247 0.000 0.682 51 G HN 0.196 nan 8.290 nan 0.000 0.522 52 V N 0.322 119.778 119.914 -0.762 0.000 2.435 52 V HA 0.835 4.954 4.120 -0.002 0.000 0.290 52 V C -0.118 175.341 176.094 -1.058 0.000 1.030 52 V CA -0.618 61.297 62.300 -0.641 0.000 0.881 52 V CB 1.276 32.824 31.823 -0.458 0.000 0.983 52 V HN 0.255 nan 8.190 nan 0.000 0.445 53 F N 3.461 123.229 119.950 -0.302 0.000 2.576 53 F HA 0.638 5.164 4.527 -0.001 0.000 0.313 53 F C -0.553 175.171 175.800 -0.128 0.000 1.078 53 F CA -0.695 57.208 58.000 -0.162 0.000 0.921 53 F CB 1.998 41.002 39.000 0.006 0.000 1.232 53 F HN 0.266 nan 8.300 nan 0.000 0.459 54 F N 3.249 123.555 119.950 0.592 0.000 2.438 54 F HA 0.340 4.866 4.527 -0.002 0.000 0.315 54 F C -2.270 173.795 175.800 0.442 0.000 1.258 54 F CA -3.116 55.137 58.000 0.423 0.000 1.180 54 F CB -0.167 38.996 39.000 0.271 0.000 1.412 54 F HN 0.050 nan 8.300 nan 0.000 0.544 55 P HA 0.016 nan 4.420 nan 0.000 0.268 55 P C -0.095 177.331 177.300 0.210 0.000 1.205 55 P CA 0.158 63.444 63.100 0.309 0.000 0.771 55 P CB 1.625 33.443 31.700 0.196 0.000 0.858 56 V N 4.003 123.942 119.914 0.041 0.000 2.508 56 V HA 0.009 4.129 4.120 -0.002 0.000 0.281 56 V C 1.715 177.770 176.094 -0.066 0.000 1.041 56 V CA 0.217 62.395 62.300 -0.202 0.000 1.016 56 V CB 0.931 32.633 31.823 -0.202 0.000 0.984 56 V HN 0.538 nan 8.190 nan 0.000 0.478 57 V N 1.277 121.160 119.914 -0.052 0.000 3.645 57 V HA 0.476 4.595 4.120 -0.002 0.000 0.275 57 V C 0.358 176.466 176.094 0.023 0.000 1.356 57 V CA 0.351 62.660 62.300 0.015 0.000 1.051 57 V CB 0.073 31.929 31.823 0.055 0.000 0.828 57 V HN 0.862 nan 8.190 nan 0.000 0.441 58 E N 0.307 120.514 120.200 0.011 0.000 2.347 58 E HA 0.557 4.906 4.350 -0.002 0.000 0.285 58 E C -2.170 174.412 176.600 -0.030 0.000 0.925 58 E CA -0.701 55.732 56.400 0.056 0.000 0.779 58 E CB 2.584 32.399 29.700 0.191 0.000 1.233 58 E HN 0.279 nan 8.360 nan 0.000 0.414 59 L N 2.902 124.038 121.223 -0.145 0.000 2.370 59 L HA 0.959 5.298 4.340 -0.002 0.000 0.266 59 L C -0.971 175.551 176.870 -0.579 0.000 1.002 59 L CA -0.154 54.478 54.840 -0.345 0.000 0.818 59 L CB 2.140 44.084 42.059 -0.192 0.000 1.325 59 L HN 0.552 nan 8.230 nan 0.000 0.418 60 G N 4.574 112.790 108.800 -0.973 0.000 2.753 60 G HA2 0.654 4.614 3.960 -0.002 0.000 0.295 60 G HA3 0.654 4.614 3.960 -0.002 0.000 0.295 60 G C -2.196 172.379 174.900 -0.541 0.000 1.437 60 G CA -0.441 44.151 45.100 -0.847 0.000 1.094 60 G HN 0.677 nan 8.290 nan 0.000 0.540 61 L N 1.108 122.105 121.223 -0.377 0.000 2.482 61 L HA 0.601 4.940 4.340 -0.002 0.000 0.263 61 L C -0.526 175.926 176.870 -0.697 0.000 0.957 61 L CA -0.687 53.825 54.840 -0.546 0.000 0.836 61 L CB 3.047 44.711 42.059 -0.659 0.000 1.324 61 L HN 0.508 nan 8.230 nan 0.000 0.406 62 T N 2.475 116.611 114.554 -0.696 0.000 2.809 62 T HA 0.558 4.908 4.350 -0.002 0.000 0.284 62 T C -0.783 173.517 174.700 -0.666 0.000 0.992 62 T CA -0.278 61.511 62.100 -0.518 0.000 0.957 62 T CB 0.438 69.178 68.868 -0.213 0.000 0.942 62 T HN 0.094 nan 8.240 nan 0.000 0.439 63 F N 3.268 123.119 119.950 -0.166 0.000 2.391 63 F HA 0.459 4.986 4.527 -0.001 0.000 0.359 63 F C 1.567 177.298 175.800 -0.115 0.000 1.122 63 F CA -1.033 56.844 58.000 -0.206 0.000 1.120 63 F CB 0.997 39.827 39.000 -0.283 0.000 1.142 63 F HN 0.314 nan 8.300 nan 0.000 0.483 64 R N 2.218 122.741 120.500 0.039 0.000 2.103 64 R HA 0.442 4.782 4.340 -0.002 0.000 0.212 64 R C 0.238 176.570 176.300 0.053 0.000 1.107 64 R CA 0.398 56.519 56.100 0.034 0.000 1.025 64 R CB -0.100 30.209 30.300 0.016 0.000 0.929 64 R HN 0.571 nan 8.270 nan 0.000 0.456 65 A N 2.597 125.461 122.820 0.073 0.000 2.449 65 A HA 0.619 4.939 4.320 -0.002 0.000 0.302 65 A C -2.615 175.043 177.584 0.124 0.000 1.048 65 A CA -1.596 50.490 52.037 0.081 0.000 0.708 65 A CB 2.041 21.084 19.000 0.070 0.000 1.274 65 A HN -0.103 nan 8.150 nan 0.000 0.410 66 P HA 0.499 nan 4.420 nan 0.000 0.276 66 P C -0.387 177.023 177.300 0.184 0.000 1.244 66 P CA -0.012 63.187 63.100 0.163 0.000 0.801 66 P CB 1.538 33.298 31.700 0.101 0.000 1.006 67 A N 2.792 125.756 122.820 0.240 0.000 2.320 67 A HA 0.717 5.036 4.320 -0.002 0.000 0.334 67 A C -0.036 177.626 177.584 0.130 0.000 1.147 67 A CA -0.757 51.387 52.037 0.178 0.000 0.820 67 A CB 1.045 20.166 19.000 0.202 0.000 1.218 67 A HN 0.529 nan 8.150 nan 0.000 0.482 68 R N -0.071 120.485 120.500 0.093 0.000 2.837 68 R HA 0.419 4.758 4.340 -0.002 0.000 0.271 68 R C -1.126 175.236 176.300 0.104 0.000 0.993 68 R CA -0.672 55.486 56.100 0.098 0.000 0.931 68 R CB 1.873 32.221 30.300 0.080 0.000 1.206 68 R HN 0.696 nan 8.270 nan 0.000 0.474 69 F N 0.952 120.910 119.950 0.013 0.000 2.578 69 F HA 0.264 4.791 4.527 -0.000 0.000 0.376 69 F C 1.164 176.995 175.800 0.051 0.000 1.085 69 F CA 1.991 60.011 58.000 0.033 0.000 1.260 69 F CB 0.647 39.663 39.000 0.027 0.000 1.095 69 F HN 0.818 nan 8.300 nan 0.000 0.573 70 G N 3.531 111.796 108.800 -0.891 0.000 2.201 70 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.212 70 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.212 70 G C -0.156 174.564 174.900 -0.300 0.000 0.994 70 G CA -0.013 44.705 45.100 -0.637 0.000 0.644 70 G HN 0.649 nan 8.290 nan 0.000 0.508 71 E N -0.651 119.423 120.200 -0.209 0.000 2.243 71 E HA 0.686 5.035 4.350 -0.002 0.000 0.260 71 E C -0.682 175.852 176.600 -0.111 0.000 0.985 71 E CA -0.945 55.387 56.400 -0.114 0.000 0.858 71 E CB 2.742 32.411 29.700 -0.051 0.000 1.210 71 E HN 0.095 nan 8.360 nan 0.000 0.411 72 V N 1.905 121.767 119.914 -0.086 0.000 2.487 72 V HA 0.295 4.414 4.120 -0.002 0.000 0.298 72 V C -0.193 175.850 176.094 -0.084 0.000 1.028 72 V CA -0.737 61.507 62.300 -0.093 0.000 0.860 72 V CB 1.516 33.293 31.823 -0.076 0.000 0.991 72 V HN 0.520 nan 8.190 nan 0.000 0.427 73 V N 2.126 121.962 119.914 -0.130 0.000 2.975 73 V HA 0.749 4.868 4.120 -0.002 0.000 0.318 73 V C -0.453 175.580 176.094 -0.101 0.000 1.077 73 V CA -0.672 61.563 62.300 -0.108 0.000 1.000 73 V CB 1.929 33.657 31.823 -0.159 0.000 1.066 73 V HN 0.896 nan 8.190 nan 0.000 0.452 74 E N 1.453 121.628 120.200 -0.043 0.000 2.210 74 E HA 0.634 4.984 4.350 -0.002 0.000 0.266 74 E C -1.585 175.025 176.600 0.017 0.000 0.883 74 E CA -0.806 55.584 56.400 -0.017 0.000 0.761 74 E CB 2.510 32.214 29.700 0.006 0.000 1.156 74 E HN 0.577 nan 8.360 nan 0.000 0.412 75 V N 3.517 123.448 119.914 0.028 0.000 2.350 75 V HA 0.329 4.448 4.120 -0.002 0.000 0.285 75 V C -0.134 176.037 176.094 0.128 0.000 1.014 75 V CA -0.772 61.581 62.300 0.088 0.000 0.831 75 V CB 0.937 32.807 31.823 0.079 0.000 1.000 75 V HN 0.557 nan 8.190 nan 0.000 0.433 76 R N 2.884 123.470 120.500 0.144 0.000 2.229 76 R HA 0.613 4.952 4.340 -0.002 0.000 0.328 76 R C 0.168 176.565 176.300 0.161 0.000 1.009 76 R CA -0.286 55.897 56.100 0.138 0.000 0.864 76 R CB 1.592 31.953 30.300 0.102 0.000 1.085 76 R HN 0.828 nan 8.270 nan 0.000 0.453 77 T N 0.896 115.540 114.554 0.151 0.000 2.887 77 T HA 0.669 5.019 4.350 -0.002 0.000 0.288 77 T C -0.497 174.186 174.700 -0.029 0.000 1.021 77 T CA -1.091 61.006 62.100 -0.005 0.000 1.000 77 T CB 1.758 70.602 68.868 -0.041 0.000 1.034 77 T HN 0.787 nan 8.240 nan 0.000 0.467 78 R N 1.909 122.282 120.500 -0.212 0.000 2.668 78 R HA 0.634 4.973 4.340 -0.002 0.000 0.272 78 R C -1.786 174.327 176.300 -0.312 0.000 1.019 78 R CA -1.187 54.834 56.100 -0.133 0.000 0.894 78 R CB 1.255 31.550 30.300 -0.009 0.000 1.228 78 R HN 0.561 nan 8.270 nan 0.000 0.460 79 L N 3.003 124.037 121.223 -0.315 0.000 2.334 79 L HA 0.384 4.723 4.340 -0.002 0.000 0.286 79 L C 0.849 177.540 176.870 -0.298 0.000 1.108 79 L CA 0.264 54.778 54.840 -0.543 0.000 0.875 79 L CB 0.890 42.663 42.059 -0.476 0.000 1.246 79 L HN 0.957 nan 8.230 nan 0.000 0.439 80 A N 4.153 126.785 122.820 -0.313 0.000 1.968 80 A HA 0.083 4.403 4.320 -0.002 0.000 0.217 80 A C 0.688 178.133 177.584 -0.231 0.000 1.169 80 A CA 0.863 52.797 52.037 -0.170 0.000 0.638 80 A CB -0.121 18.788 19.000 -0.152 0.000 0.812 80 A HN 0.700 nan 8.150 nan 0.000 0.446 81 E N -1.631 118.302 120.200 -0.446 0.000 2.314 81 E HA 0.591 4.940 4.350 -0.002 0.000 0.272 81 E C -1.925 174.266 176.600 -0.681 0.000 0.884 81 E CA -0.718 55.361 56.400 -0.534 0.000 0.753 81 E CB 2.205 31.738 29.700 -0.279 0.000 1.213 81 E HN 0.160 nan 8.360 nan 0.000 0.432 82 L N 0.961 121.755 121.223 -0.714 0.000 2.493 82 L HA 0.596 4.935 4.340 -0.002 0.000 0.265 82 L C -1.509 175.298 176.870 -0.105 0.000 0.954 82 L CA 0.006 54.588 54.840 -0.430 0.000 0.844 82 L CB 2.218 43.972 42.059 -0.507 0.000 1.302 82 L HN 0.539 nan 8.230 nan 0.000 0.405 83 S N 0.356 116.089 115.700 0.055 0.000 2.685 83 S HA 0.410 4.880 4.470 -0.002 0.000 0.282 83 S C 0.419 175.182 174.600 0.272 0.000 1.159 83 S CA -0.020 58.276 58.200 0.162 0.000 0.833 83 S CB 1.794 65.028 63.200 0.056 0.000 1.151 83 S HN 0.749 nan 8.310 nan 0.000 0.485 84 S N 0.250 115.994 115.700 0.072 0.000 2.555 84 S HA 0.053 4.522 4.470 -0.002 0.000 0.230 84 S C 1.032 175.652 174.600 0.034 0.000 0.978 84 S CA 0.595 58.730 58.200 -0.109 0.000 0.934 84 S CB -0.169 62.879 63.200 -0.253 0.000 0.766 84 S HN 0.606 nan 8.310 nan 0.000 0.533 85 R N -0.151 120.395 120.500 0.076 0.000 2.507 85 R HA 0.539 4.878 4.340 -0.002 0.000 0.230 85 R C 0.294 176.671 176.300 0.127 0.000 0.897 85 R CA 0.577 56.736 56.100 0.099 0.000 1.006 85 R CB 0.987 31.326 30.300 0.064 0.000 1.341 85 R HN 0.388 nan 8.270 nan 0.000 0.604 86 A N 0.781 123.657 122.820 0.095 0.000 2.527 86 A HA 0.776 5.095 4.320 -0.002 0.000 0.293 86 A C -1.726 175.849 177.584 -0.015 0.000 1.117 86 A CA -0.574 51.508 52.037 0.074 0.000 0.723 86 A CB 1.423 20.456 19.000 0.056 0.000 1.313 86 A HN 0.013 nan 8.150 nan 0.000 0.411 87 L N -0.124 121.073 121.223 -0.043 0.000 2.445 87 L HA 0.738 5.078 4.340 -0.002 0.000 0.262 87 L C -1.041 175.737 176.870 -0.154 0.000 0.974 87 L CA -0.277 54.423 54.840 -0.233 0.000 0.822 87 L CB 1.896 43.695 42.059 -0.432 0.000 1.339 87 L HN 0.627 nan 8.230 nan 0.000 0.409 88 L N 2.046 123.068 121.223 -0.335 0.000 2.404 88 L HA 0.709 5.048 4.340 -0.002 0.000 0.272 88 L C -1.584 175.054 176.870 -0.386 0.000 0.980 88 L CA 0.092 54.823 54.840 -0.181 0.000 0.836 88 L CB 1.168 43.134 42.059 -0.155 0.000 1.238 88 L HN 0.330 nan 8.230 nan 0.000 0.408 89 F N 3.976 123.861 119.950 -0.107 0.000 2.450 89 F HA 0.671 5.197 4.527 -0.001 0.000 0.332 89 F C 0.414 175.985 175.800 -0.382 0.000 1.093 89 F CA -0.392 57.376 58.000 -0.387 0.000 1.003 89 F CB 1.596 40.297 39.000 -0.499 0.000 1.151 89 F HN 0.308 nan 8.300 nan 0.000 0.474 90 R N 2.127 122.415 120.500 -0.354 0.000 2.740 90 R HA 0.640 4.979 4.340 -0.002 0.000 0.282 90 R C -1.752 174.332 176.300 -0.360 0.000 0.969 90 R CA -1.021 54.979 56.100 -0.166 0.000 0.918 90 R CB 2.202 32.477 30.300 -0.042 0.000 1.175 90 R HN 0.560 nan 8.270 nan 0.000 0.464 91 Y N -0.068 120.288 120.300 0.092 0.000 2.609 91 Y HA 0.541 5.090 4.550 -0.001 0.000 0.342 91 Y C -0.227 175.706 175.900 0.054 0.000 1.058 91 Y CA -1.187 56.952 58.100 0.065 0.000 1.055 91 Y CB 1.825 40.320 38.460 0.059 0.000 1.292 91 Y HN 0.227 nan 8.280 nan 0.000 0.476 92 R N 0.874 121.514 120.500 0.233 0.000 2.502 92 R HA 0.671 5.010 4.340 -0.002 0.000 0.300 92 R C -1.890 174.497 176.300 0.146 0.000 0.984 92 R CA -0.811 55.376 56.100 0.145 0.000 0.882 92 R CB 2.323 32.683 30.300 0.100 0.000 1.180 92 R HN 0.434 nan 8.270 nan 0.000 0.444 93 V N 3.568 123.565 119.914 0.139 0.000 2.350 93 V HA 0.339 4.458 4.120 -0.002 0.000 0.276 93 V C -0.067 176.102 176.094 0.125 0.000 1.028 93 V CA -0.390 62.003 62.300 0.154 0.000 0.860 93 V CB 1.324 33.304 31.823 0.263 0.000 0.990 93 V HN 0.766 nan 8.190 nan 0.000 0.453 94 E N 3.829 124.083 120.200 0.090 0.000 2.416 94 E HA 0.668 5.017 4.350 -0.002 0.000 0.273 94 E C -0.869 175.760 176.600 0.049 0.000 0.935 94 E CA -1.140 55.302 56.400 0.070 0.000 0.784 94 E CB 2.972 32.705 29.700 0.055 0.000 1.301 94 E HN 0.476 nan 8.360 nan 0.000 0.454 95 R N 1.636 122.162 120.500 0.043 0.000 2.507 95 R HA 0.128 4.468 4.340 -0.002 0.000 0.298 95 R C -1.120 175.193 176.300 0.021 0.000 1.087 95 R CA -0.141 55.974 56.100 0.025 0.000 0.917 95 R CB 0.521 30.839 30.300 0.031 0.000 1.173 95 R HN 0.705 nan 8.270 nan 0.000 0.472 96 E N 2.740 122.948 120.200 0.013 0.000 2.222 96 E HA -0.265 4.084 4.350 -0.002 0.000 0.189 96 E C 0.568 177.178 176.600 0.016 0.000 1.415 96 E CA 0.782 57.188 56.400 0.011 0.000 0.689 96 E CB -1.101 28.603 29.700 0.007 0.000 1.107 96 E HN 1.175 nan 8.360 nan 0.000 0.350 97 G N -1.296 107.516 108.800 0.020 0.000 2.212 97 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.266 97 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.266 97 G C 0.415 175.330 174.900 0.026 0.000 0.978 97 G CA 0.229 45.342 45.100 0.021 0.000 0.632 97 G HN 0.458 nan 8.290 nan 0.000 0.537 98 V N 1.516 121.448 119.914 0.030 0.000 2.439 98 V HA 0.627 4.746 4.120 -0.002 0.000 0.282 98 V C 0.508 176.630 176.094 0.046 0.000 1.039 98 V CA -0.738 61.583 62.300 0.035 0.000 0.913 98 V CB 1.689 33.534 31.823 0.036 0.000 0.983 98 V HN 0.406 nan 8.190 nan 0.000 0.460 99 L N 5.736 126.985 121.223 0.044 0.000 2.325 99 L HA 0.311 4.650 4.340 -0.002 0.000 0.284 99 L C 0.702 177.610 176.870 0.062 0.000 1.089 99 L CA 0.699 55.569 54.840 0.051 0.000 0.836 99 L CB 0.251 42.332 42.059 0.037 0.000 1.184 99 L HN 0.601 nan 8.230 nan 0.000 0.444 100 L N 4.727 126.005 121.223 0.092 0.000 2.168 100 L HA 0.434 4.773 4.340 -0.002 0.000 0.203 100 L C 0.799 177.723 176.870 0.091 0.000 1.078 100 L CA 0.611 55.528 54.840 0.127 0.000 0.780 100 L CB -0.328 41.861 42.059 0.215 0.000 0.939 100 L HN 0.768 nan 8.230 nan 0.000 0.451 101 A N 0.142 123.003 122.820 0.067 0.000 2.608 101 A HA 0.617 4.936 4.320 -0.002 0.000 0.292 101 A C -1.522 176.038 177.584 -0.039 0.000 1.066 101 A CA -0.604 51.393 52.037 -0.066 0.000 0.676 101 A CB 1.389 20.265 19.000 -0.208 0.000 1.277 101 A HN 0.162 nan 8.150 nan 0.000 0.413 102 E N 0.339 120.468 120.200 -0.118 0.000 2.367 102 E HA 0.791 5.140 4.350 -0.002 0.000 0.273 102 E C -0.083 176.476 176.600 -0.067 0.000 0.903 102 E CA -0.734 55.651 56.400 -0.024 0.000 0.764 102 E CB 2.323 32.028 29.700 0.009 0.000 1.252 102 E HN 1.603 nan 8.360 nan 0.000 0.446 103 G N 0.728 109.574 108.800 0.075 0.000 2.490 103 G HA2 0.573 4.532 3.960 -0.002 0.000 0.308 103 G HA3 0.573 4.532 3.960 -0.002 0.000 0.308 103 G C -1.736 173.372 174.900 0.348 0.000 1.286 103 G CA -0.417 44.725 45.100 0.071 0.000 0.825 103 G HN 0.651 nan 8.290 nan 0.000 0.479 104 F N -2.219 117.853 119.950 0.204 0.000 2.779 104 F HA 0.881 5.408 4.527 -0.001 0.000 0.316 104 F C -0.824 175.150 175.800 0.291 0.000 1.164 104 F CA -0.800 57.374 58.000 0.290 0.000 0.924 104 F CB 1.893 40.961 39.000 0.114 0.000 1.348 104 F HN 0.757 nan 8.300 nan 0.000 0.467 105 T N 0.962 115.855 114.554 0.565 0.000 3.071 105 T HA 0.483 4.832 4.350 -0.002 0.000 0.311 105 T C -1.717 173.249 174.700 0.444 0.000 1.042 105 T CA -0.551 61.757 62.100 0.345 0.000 1.028 105 T CB 1.144 70.229 68.868 0.361 0.000 1.068 105 T HN 1.075 nan 8.240 nan 0.000 0.451 106 R N 3.096 123.757 120.500 0.267 0.000 2.460 106 R HA 0.696 5.035 4.340 -0.002 0.000 0.303 106 R C -1.073 175.278 176.300 0.085 0.000 0.968 106 R CA -0.402 55.848 56.100 0.250 0.000 0.889 106 R CB 0.660 31.081 30.300 0.202 0.000 1.123 106 R HN 0.733 nan 8.270 nan 0.000 0.455 107 H N 2.315 121.469 119.070 0.140 0.000 2.797 107 H HA 0.504 5.059 4.556 -0.001 0.000 0.372 107 H C -0.618 174.809 175.328 0.166 0.000 1.168 107 H CA -0.591 55.560 56.048 0.172 0.000 1.163 107 H CB 1.552 31.442 29.762 0.213 0.000 1.778 107 H HN 0.321 nan 8.280 nan 0.000 0.551 108 L N -0.050 121.385 121.223 0.353 0.000 2.256 108 L HA 0.556 4.895 4.340 -0.002 0.000 0.261 108 L C -0.572 176.539 176.870 0.402 0.000 1.022 108 L CA -1.102 53.910 54.840 0.287 0.000 0.828 108 L CB 2.222 44.397 42.059 0.192 0.000 1.374 108 L HN 0.563 nan 8.230 nan 0.000 0.436 109 C N 0.685 120.184 119.300 0.331 0.000 2.379 109 C HA 0.566 5.025 4.460 -0.002 0.000 0.323 109 C C -0.518 174.591 174.990 0.198 0.000 1.262 109 C CA -0.253 58.959 59.018 0.323 0.000 1.581 109 C CB 1.111 29.057 27.740 0.344 0.000 2.221 109 C HN 0.754 nan 8.230 nan 0.000 0.497 110 Q N 3.353 123.266 119.800 0.189 0.000 2.394 110 Q HA 0.784 5.123 4.340 -0.002 0.000 0.273 110 Q C -1.023 175.108 176.000 0.218 0.000 1.089 110 Q CA -0.655 55.257 55.803 0.182 0.000 0.812 110 Q CB 2.512 31.351 28.738 0.168 0.000 1.353 110 Q HN 0.665 nan 8.270 nan 0.000 0.438 114 R N 1.065 121.576 120.500 0.019 0.000 2.584 114 R HA 0.733 5.072 4.340 -0.002 0.000 0.276 114 R C -0.916 175.415 176.300 0.051 0.000 1.046 114 R CA 0.124 56.242 56.100 0.030 0.000 0.906 114 R CB 2.029 32.346 30.300 0.028 0.000 1.215 114 R HN 0.791 nan 8.270 nan 0.000 0.449 115 A N 1.984 124.834 122.820 0.050 0.000 2.520 115 A HA 0.553 4.872 4.320 -0.002 0.000 0.235 115 A C -0.367 177.255 177.584 0.064 0.000 1.065 115 A CA 0.823 52.899 52.037 0.066 0.000 0.764 115 A CB -0.024 19.011 19.000 0.058 0.000 1.002 115 A HN 0.971 nan 8.150 nan 0.000 0.502 116 A N 1.727 124.594 122.820 0.078 0.000 2.566 116 A HA 0.677 4.996 4.320 -0.002 0.000 0.290 116 A C -0.425 177.207 177.584 0.080 0.000 1.071 116 A CA -0.950 51.127 52.037 0.066 0.000 0.658 116 A CB 0.672 19.707 19.000 0.059 0.000 1.285 116 A HN 0.880 nan 8.150 nan 0.000 0.427 117 R N -0.042 120.493 120.500 0.058 0.000 2.615 117 R HA 0.572 4.911 4.340 -0.002 0.000 0.270 117 R C -0.353 176.004 176.300 0.095 0.000 1.081 117 R CA -0.239 55.897 56.100 0.059 0.000 1.154 117 R CB 0.183 30.485 30.300 0.005 0.000 1.063 117 R HN 0.565 nan 8.270 nan 0.000 0.519 118 I N 4.276 124.932 120.570 0.143 0.000 2.598 118 I HA 0.067 4.236 4.170 -0.002 0.000 0.284 118 I C -1.576 174.635 176.117 0.157 0.000 1.140 118 I CA -1.573 59.867 61.300 0.234 0.000 1.420 118 I CB 0.386 38.616 38.000 0.383 0.000 1.387 118 I HN 0.336 nan 8.210 nan 0.000 0.553 119 P HA -0.061 nan 4.420 nan 0.000 0.265 119 P C 0.411 177.786 177.300 0.125 0.000 1.193 119 P CA 0.029 63.181 63.100 0.087 0.000 0.765 119 P CB 0.933 32.664 31.700 0.051 0.000 0.823 120 E N 3.643 123.894 120.200 0.085 0.000 2.082 120 E HA -0.307 4.042 4.350 -0.002 0.000 0.215 120 E C 1.414 178.099 176.600 0.143 0.000 1.048 120 E CA 2.574 59.037 56.400 0.106 0.000 0.869 120 E CB -0.861 28.874 29.700 0.057 0.000 0.773 120 E HN 0.617 nan 8.360 nan 0.000 0.466 121 D N 0.203 120.661 120.400 0.096 0.000 2.133 121 D HA -0.225 4.414 4.640 -0.002 0.000 0.195 121 D C 2.310 178.672 176.300 0.104 0.000 0.997 121 D CA 1.802 55.852 54.000 0.083 0.000 0.840 121 D CB -0.724 40.106 40.800 0.051 0.000 0.947 121 D HN 0.464 nan 8.370 nan 0.000 0.452 122 I N -0.539 120.110 120.570 0.132 0.000 2.252 122 I HA -0.235 3.935 4.170 -0.002 0.000 0.245 122 I C 2.597 178.819 176.117 0.176 0.000 1.102 122 I CA 0.893 62.292 61.300 0.164 0.000 1.385 122 I CB -0.405 37.729 38.000 0.224 0.000 1.064 122 I HN -0.056 nan 8.210 nan 0.000 0.414 123 Y N 1.683 122.038 120.300 0.092 0.000 2.224 123 Y HA -0.277 4.272 4.550 -0.002 0.000 0.289 123 Y C 2.683 178.615 175.900 0.052 0.000 1.146 123 Y CA 1.520 59.663 58.100 0.071 0.000 1.182 123 Y CB -0.124 38.374 38.460 0.062 0.000 0.983 123 Y HN -0.069 nan 8.280 nan 0.000 0.524 124 R N 0.591 121.173 120.500 0.137 0.000 2.081 124 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 124 R C 2.376 178.659 176.300 -0.028 0.000 1.131 124 R CA 1.595 57.730 56.100 0.057 0.000 0.960 124 R CB -0.957 29.397 30.300 0.089 0.000 0.856 124 R HN 0.452 nan 8.270 nan 0.000 0.436 125 A N 0.253 123.071 122.820 -0.004 0.000 1.858 125 A HA -0.111 4.209 4.320 -0.002 0.000 0.216 125 A C 2.216 179.773 177.584 -0.045 0.000 1.190 125 A CA 1.480 53.510 52.037 -0.013 0.000 0.617 125 A CB -0.733 18.278 19.000 0.019 0.000 0.827 125 A HN 0.318 nan 8.150 nan 0.000 0.443 126 L N -0.473 120.709 121.223 -0.068 0.000 2.042 126 L HA -0.202 4.138 4.340 -0.002 0.000 0.210 126 L C 2.884 179.664 176.870 -0.149 0.000 1.076 126 L CA 1.572 56.354 54.840 -0.096 0.000 0.749 126 L CB -0.540 41.421 42.059 -0.164 0.000 0.893 126 L HN 0.500 nan 8.230 nan 0.000 0.432 127 S N -0.107 115.427 115.700 -0.276 0.000 2.400 127 S HA -0.155 4.315 4.470 -0.002 0.000 0.232 127 S C 1.953 176.498 174.600 -0.092 0.000 1.025 127 S CA 1.469 59.526 58.200 -0.239 0.000 0.993 127 S CB -0.311 62.702 63.200 -0.311 0.000 0.808 127 S HN 0.381 nan 8.310 nan 0.000 0.478 128 V N -0.339 119.533 119.914 -0.070 0.000 2.970 128 V HA 0.132 4.251 4.120 -0.002 0.000 0.260 128 V C 1.767 177.844 176.094 -0.027 0.000 1.100 128 V CA 1.460 63.734 62.300 -0.044 0.000 1.122 128 V CB -0.767 31.034 31.823 -0.037 0.000 0.721 128 V HN 0.520 nan 8.190 nan 0.000 0.483 129 L N -0.456 120.765 121.223 -0.002 0.000 2.585 129 L HA 0.360 4.699 4.340 -0.002 0.000 0.226 129 L C 0.875 177.803 176.870 0.097 0.000 1.113 129 L CA 0.171 55.044 54.840 0.056 0.000 0.876 129 L CB -0.171 41.965 42.059 0.128 0.000 1.072 129 L HN 0.519 nan 8.230 nan 0.000 0.468 130 H N 0.018 119.049 119.070 -0.064 0.000 2.572 130 H HA 0.636 5.191 4.556 -0.001 0.000 0.359 130 H C -1.364 173.921 175.328 -0.073 0.000 1.134 130 H CA -0.823 55.174 56.048 -0.085 0.000 1.187 130 H CB 1.865 31.542 29.762 -0.142 0.000 1.597 130 H HN -0.159 nan 8.280 nan 0.000 0.524 131 L N 3.841 124.602 121.223 -0.768 0.000 2.408 131 L HA 0.434 4.773 4.340 -0.002 0.000 0.268 131 L C -0.645 175.800 176.870 -0.708 0.000 0.986 131 L CA -0.579 53.920 54.840 -0.569 0.000 0.820 131 L CB 1.567 43.472 42.059 -0.258 0.000 1.303 131 L HN 0.759 nan 8.230 nan 0.000 0.411 132 K N 0.000 120.143 120.400 -0.429 0.000 2.780 132 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 132 K CA 0.000 56.162 56.287 -0.209 0.000 0.838 132 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543