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 2qxa_1_B DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RFRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCNSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EENL 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.600 174.600 0.000 0.000 1.055 96 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 96 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 97 V N 2.934 122.848 119.914 -0.000 0.000 2.577 97 V HA 0.572 4.693 4.120 0.000 0.000 0.303 97 V C -2.314 173.778 176.094 -0.002 0.000 1.042 97 V CA -1.579 60.724 62.300 0.004 0.000 0.872 97 V CB 1.522 33.353 31.823 0.015 0.000 0.998 97 V HN 0.881 nan 8.190 nan 0.000 0.423 98 P HA 0.090 nan 4.420 nan 0.000 0.265 98 P C -0.043 177.258 177.300 0.002 0.000 1.187 98 P CA 0.379 63.476 63.100 -0.006 0.000 0.766 98 P CB 0.421 32.113 31.700 -0.012 0.000 0.820 99 S N 1.388 117.092 115.700 0.005 0.000 2.576 99 S HA 0.085 4.555 4.470 0.000 0.000 0.276 99 S C 0.563 175.179 174.600 0.027 0.000 1.339 99 S CA -0.310 57.897 58.200 0.011 0.000 1.039 99 S CB 0.149 63.352 63.200 0.005 0.000 0.902 99 S HN 0.562 nan 8.310 nan 0.000 0.516 100 Q N 2.317 122.136 119.800 0.032 0.000 2.110 100 Q HA 0.322 4.663 4.340 0.000 0.000 0.232 100 Q C -0.680 175.358 176.000 0.064 0.000 0.810 100 Q CA -0.538 55.294 55.803 0.047 0.000 1.083 100 Q CB 0.052 28.809 28.738 0.033 0.000 1.193 100 Q HN 0.474 nan 8.270 nan 0.000 0.471 101 K N 1.810 122.245 120.400 0.059 0.000 2.379 101 K HA 0.191 4.512 4.320 0.000 0.000 0.284 101 K C -0.367 176.304 176.600 0.120 0.000 1.044 101 K CA -0.014 56.313 56.287 0.067 0.000 0.974 101 K CB 0.903 33.423 32.500 0.033 0.000 0.962 101 K HN 0.067 nan 8.250 nan 0.000 0.474 102 T N 2.798 117.430 114.554 0.130 0.000 2.916 102 T HA -0.000 4.350 4.350 0.000 0.000 0.303 102 T C -0.775 174.081 174.700 0.259 0.000 1.025 102 T CA 0.396 62.599 62.100 0.172 0.000 1.142 102 T CB -0.009 68.933 68.868 0.124 0.000 0.947 102 T HN 0.373 nan 8.240 nan 0.000 0.544 103 Y N 2.119 122.488 120.300 0.116 0.000 2.301 103 Y HA 0.260 4.811 4.550 0.000 0.000 0.325 103 Y C 0.679 176.682 175.900 0.171 0.000 1.103 103 Y CA -1.031 57.141 58.100 0.119 0.000 1.182 103 Y CB 0.892 39.419 38.460 0.113 0.000 1.139 103 Y HN 0.677 nan 8.280 nan 0.000 0.443 104 Q N 3.883 123.651 119.800 -0.054 0.000 2.172 104 Q HA 0.186 4.527 4.340 0.000 0.000 0.200 104 Q C 1.142 176.944 176.000 -0.330 0.000 0.964 104 Q CA 1.058 56.800 55.803 -0.102 0.000 0.855 104 Q CB 0.091 28.801 28.738 -0.046 0.000 0.918 104 Q HN 1.076 nan 8.270 nan 0.000 0.444 105 G N -0.052 108.251 108.800 -0.827 0.000 2.752 105 G HA2 -0.317 3.643 3.960 0.000 0.000 0.234 105 G HA3 -0.317 3.643 3.960 0.000 0.000 0.234 105 G C 0.437 175.122 174.900 -0.359 0.000 1.367 105 G CA -0.052 44.527 45.100 -0.869 0.000 0.879 105 G HN 0.279 nan 8.290 nan 0.000 0.563 106 S N -0.776 114.704 115.700 -0.367 0.000 2.419 106 S HA -0.070 4.400 4.470 0.000 0.000 0.233 106 S C 1.626 175.893 174.600 -0.556 0.000 1.016 106 S CA 2.319 60.235 58.200 -0.473 0.000 0.974 106 S CB -0.220 62.583 63.200 -0.662 0.000 0.786 106 S HN 0.514 nan 8.310 nan 0.000 0.492 107 Y N 0.782 121.031 120.300 -0.085 0.000 2.468 107 Y HA 0.372 4.922 4.550 0.000 0.000 0.268 107 Y C 1.584 177.482 175.900 -0.003 0.000 1.177 107 Y CA -0.513 57.556 58.100 -0.051 0.000 1.265 107 Y CB -0.461 37.945 38.460 -0.089 0.000 1.103 107 Y HN 0.238 nan 8.280 nan 0.000 0.522 108 G N 1.195 110.032 108.800 0.062 0.000 2.314 108 G HA2 -0.348 3.612 3.960 0.000 0.000 0.292 108 G HA3 -0.348 3.612 3.960 0.000 0.000 0.292 108 G C -0.204 174.778 174.900 0.136 0.000 1.059 108 G CA -0.123 45.016 45.100 0.065 0.000 0.982 108 G HN 0.332 nan 8.290 nan 0.000 0.505 109 F N 2.407 122.347 119.950 -0.016 0.000 2.427 109 F HA 0.723 5.250 4.527 0.000 0.000 0.352 109 F C 0.724 176.530 175.800 0.011 0.000 1.100 109 F CA -0.761 57.240 58.000 0.001 0.000 1.191 109 F CB 0.635 39.618 39.000 -0.028 0.000 1.128 109 F HN 0.633 nan 8.300 nan 0.000 0.533 110 R N 5.785 125.849 120.500 -0.728 0.000 2.741 110 R HA 0.524 4.864 4.340 0.000 0.000 0.274 110 R C -2.345 173.578 176.300 -0.628 0.000 1.029 110 R CA -0.892 54.785 56.100 -0.705 0.000 0.880 110 R CB 0.753 30.867 30.300 -0.309 0.000 1.264 110 R HN 0.730 nan 8.270 nan 0.000 0.465 111 L N -0.216 120.733 121.223 -0.456 0.000 2.322 111 L HA 0.873 5.214 4.340 0.000 0.000 0.269 111 L C 0.484 177.070 176.870 -0.473 0.000 1.012 111 L CA -0.893 53.690 54.840 -0.429 0.000 0.815 111 L CB 2.156 43.948 42.059 -0.444 0.000 1.295 111 L HN 0.946 nan 8.230 nan 0.000 0.438 112 G N 0.424 108.867 108.800 -0.595 0.000 2.660 112 G HA2 0.777 4.738 3.960 0.000 0.000 0.294 112 G HA3 0.777 4.738 3.960 0.000 0.000 0.294 112 G C -1.734 172.674 174.900 -0.819 0.000 1.369 112 G CA -0.306 44.502 45.100 -0.487 0.000 0.912 112 G HN 0.266 nan 8.290 nan 0.000 0.479 113 F N -0.819 118.940 119.950 -0.318 0.000 2.626 113 F HA 0.547 5.075 4.527 0.000 0.000 0.311 113 F C 0.247 175.843 175.800 -0.341 0.000 1.088 113 F CA -0.959 56.843 58.000 -0.330 0.000 0.949 113 F CB 1.686 40.364 39.000 -0.538 0.000 1.322 113 F HN 0.247 nan 8.300 nan 0.000 0.461 114 L N 2.312 123.515 121.223 -0.035 0.000 2.461 114 L HA 0.163 4.504 4.340 0.000 0.000 0.272 114 L C 0.070 176.852 176.870 -0.146 0.000 1.197 114 L CA -0.304 54.453 54.840 -0.140 0.000 0.836 114 L CB 0.190 42.250 42.059 0.002 0.000 1.105 114 L HN 0.506 nan 8.230 nan 0.000 0.477 115 H N 1.965 121.113 119.070 0.131 0.000 2.726 115 H HA 0.154 4.710 4.556 0.000 0.000 0.244 115 H C 0.540 175.918 175.328 0.084 0.000 1.669 115 H CA -0.239 55.876 56.048 0.112 0.000 1.293 115 H CB 0.450 30.265 29.762 0.087 0.000 1.640 115 H HN 0.576 nan 8.280 nan 0.000 0.553 116 S N 0.831 116.619 115.700 0.147 0.000 2.527 116 S HA 0.155 4.626 4.470 0.000 0.000 0.222 116 S C 1.414 176.058 174.600 0.072 0.000 0.985 116 S CA 0.337 58.596 58.200 0.098 0.000 0.921 116 S CB 0.351 63.601 63.200 0.084 0.000 0.772 116 S HN 0.978 nan 8.310 nan 0.000 0.529 117 G N 1.492 110.333 108.800 0.069 0.000 2.782 117 G HA2 -0.229 3.731 3.960 0.000 0.000 0.228 117 G HA3 -0.229 3.731 3.960 0.000 0.000 0.228 117 G C 0.198 175.095 174.900 -0.005 0.000 1.372 117 G CA -0.047 45.069 45.100 0.028 0.000 0.862 117 G HN 0.679 nan 8.290 nan 0.000 0.547 118 T N -2.282 112.254 114.554 -0.029 0.000 3.266 118 T HA 0.729 5.080 4.350 0.000 0.000 0.278 118 T C 0.893 175.567 174.700 -0.043 0.000 1.010 118 T CA 1.257 63.322 62.100 -0.059 0.000 0.909 118 T CB 0.352 69.158 68.868 -0.102 0.000 1.122 118 T HN 2.206 nan 8.240 nan 0.000 0.536 119 A N 1.710 124.518 122.820 -0.020 0.000 2.483 119 A HA 0.337 4.657 4.320 0.000 0.000 0.238 119 A C 1.682 179.258 177.584 -0.014 0.000 1.070 119 A CA -0.410 51.619 52.037 -0.013 0.000 0.770 119 A CB 0.325 19.324 19.000 -0.002 0.000 1.008 119 A HN 0.285 nan 8.150 nan 0.000 0.497 120 K N 1.009 121.401 120.400 -0.013 0.000 2.218 120 K HA -0.151 4.169 4.320 0.000 0.000 0.205 120 K C 2.053 178.654 176.600 0.002 0.000 1.046 120 K CA 1.873 58.155 56.287 -0.009 0.000 0.933 120 K CB -0.199 32.297 32.500 -0.006 0.000 0.728 120 K HN 0.914 nan 8.250 nan 0.000 0.454 121 S N 0.337 116.040 115.700 0.005 0.000 2.527 121 S HA -0.023 4.447 4.470 0.000 0.000 0.222 121 S C 1.054 175.664 174.600 0.017 0.000 0.985 121 S CA 0.017 58.224 58.200 0.012 0.000 0.921 121 S CB -0.767 62.440 63.200 0.012 0.000 0.772 121 S HN 0.080 nan 8.310 nan 0.000 0.529 122 V N 1.615 121.538 119.914 0.016 0.000 2.740 122 V HA 0.381 4.502 4.120 0.000 0.000 0.303 122 V C 1.426 177.542 176.094 0.036 0.000 1.054 122 V CA 0.264 62.579 62.300 0.026 0.000 1.106 122 V CB 0.341 32.180 31.823 0.026 0.000 0.957 122 V HN 0.484 nan 8.190 nan 0.000 0.486 123 T N 0.048 114.629 114.554 0.044 0.000 3.044 123 T HA 0.171 4.521 4.350 0.000 0.000 0.255 123 T C 0.580 175.326 174.700 0.076 0.000 1.073 123 T CA 0.652 62.784 62.100 0.053 0.000 1.125 123 T CB -0.055 68.838 68.868 0.042 0.000 0.908 123 T HN 1.066 nan 8.240 nan 0.000 0.480 124 C N 0.970 120.320 119.300 0.083 0.000 2.985 124 C HA 0.763 5.223 4.460 0.000 0.000 0.332 124 C C -1.202 173.860 174.990 0.121 0.000 1.164 124 C CA -0.105 58.984 59.018 0.118 0.000 1.347 124 C CB 1.112 28.926 27.740 0.123 0.000 1.764 124 C HN 0.534 nan 8.230 nan 0.000 0.489 125 T N 3.499 118.149 114.554 0.160 0.000 3.193 125 T HA 0.489 4.840 4.350 0.000 0.000 0.332 125 T C -1.976 172.857 174.700 0.223 0.000 1.208 125 T CA -0.206 61.984 62.100 0.150 0.000 1.080 125 T CB 0.977 69.883 68.868 0.062 0.000 1.180 125 T HN 0.817 nan 8.240 nan 0.000 0.469 126 Y N 3.593 123.908 120.300 0.026 0.000 2.342 126 Y HA 0.676 5.226 4.550 0.000 0.000 0.334 126 Y C 0.034 175.922 175.900 -0.020 0.000 1.067 126 Y CA -0.565 57.487 58.100 -0.080 0.000 1.128 126 Y CB 1.663 39.897 38.460 -0.378 0.000 1.200 126 Y HN 0.546 nan 8.280 nan 0.000 0.464 127 S N 7.959 123.273 115.700 -0.643 0.000 2.420 127 S HA 0.368 4.838 4.470 0.000 0.000 0.313 127 S C -2.094 171.965 174.600 -0.901 0.000 1.079 127 S CA -1.694 56.196 58.200 -0.517 0.000 1.104 127 S CB 0.967 64.077 63.200 -0.150 0.000 0.969 127 S HN 0.664 nan 8.310 nan 0.000 0.471 128 P HA -0.005 nan 4.420 nan 0.000 0.216 128 P C 1.408 178.609 177.300 -0.166 0.000 1.153 128 P CA 1.172 64.121 63.100 -0.252 0.000 0.848 128 P CB 0.071 31.774 31.700 0.006 0.000 0.787 129 A N -0.620 122.119 122.820 -0.135 0.000 1.940 129 A HA -0.144 4.177 4.320 0.000 0.000 0.219 129 A C 1.991 179.531 177.584 -0.075 0.000 1.176 129 A CA 1.549 53.540 52.037 -0.077 0.000 0.631 129 A CB -1.520 17.444 19.000 -0.060 0.000 0.814 129 A HN 0.167 nan 8.150 nan 0.000 0.446 130 L N -1.699 119.454 121.223 -0.117 0.000 2.616 130 L HA 0.129 4.469 4.340 0.000 0.000 0.229 130 L C 0.761 177.570 176.870 -0.101 0.000 1.110 130 L CA 0.284 55.076 54.840 -0.080 0.000 0.884 130 L CB -0.288 41.752 42.059 -0.031 0.000 1.115 130 L HN 0.478 nan 8.230 nan 0.000 0.481 131 N N 2.037 120.622 118.700 -0.190 0.000 2.705 131 N HA -0.258 4.482 4.740 0.000 0.000 0.255 131 N C -0.209 175.282 175.510 -0.031 0.000 1.008 131 N CA 0.829 53.836 53.050 -0.071 0.000 0.742 131 N CB -0.706 37.849 38.487 0.113 0.000 0.906 131 N HN 0.488 nan 8.380 nan 0.000 0.541 132 K N 0.470 120.705 120.400 -0.275 0.000 2.443 132 K HA 0.471 4.791 4.320 0.000 0.000 0.252 132 K C -0.802 175.696 176.600 -0.171 0.000 0.933 132 K CA -0.941 55.245 56.287 -0.169 0.000 0.792 132 K CB 0.834 33.187 32.500 -0.245 0.000 1.185 132 K HN 0.161 nan 8.250 nan 0.000 0.425 133 M N 4.532 124.110 119.600 -0.038 0.000 2.209 133 M HA 0.444 4.925 4.480 0.000 0.000 0.355 133 M C -1.906 174.292 176.300 -0.170 0.000 1.171 133 M CA -0.116 55.211 55.300 0.045 0.000 1.069 133 M CB 0.513 33.207 32.600 0.157 0.000 1.622 133 M HN 0.453 nan 8.290 nan 0.000 0.459 134 F N 5.384 125.329 119.950 -0.007 0.000 2.426 134 F HA 0.659 5.186 4.527 0.000 0.000 0.348 134 F C 0.087 175.887 175.800 -0.000 0.000 1.124 134 F CA -0.534 57.453 58.000 -0.021 0.000 1.008 134 F CB 1.112 40.098 39.000 -0.023 0.000 1.139 134 F HN 0.907 nan 8.300 nan 0.000 0.452 135 C N 0.851 120.220 119.300 0.115 0.000 3.285 135 C HA 0.744 5.205 4.460 0.000 0.000 0.320 135 C C -0.946 174.099 174.990 0.092 0.000 1.411 135 C CA -1.073 58.008 59.018 0.105 0.000 1.429 135 C CB 1.554 29.350 27.740 0.094 0.000 1.812 135 C HN 0.798 nan 8.230 nan 0.000 0.454 136 Q N 0.627 120.488 119.800 0.102 0.000 2.235 136 Q HA 0.529 4.869 4.340 0.000 0.000 0.256 136 Q C -0.607 175.455 176.000 0.104 0.000 0.951 136 Q CA -0.598 55.261 55.803 0.092 0.000 0.890 136 Q CB 2.004 30.790 28.738 0.080 0.000 1.279 136 Q HN 0.736 nan 8.270 nan 0.000 0.444 137 L N 1.720 122.995 121.223 0.087 0.000 2.540 137 L HA 0.023 4.363 4.340 0.000 0.000 0.276 137 L C 0.457 177.369 176.870 0.070 0.000 1.212 137 L CA 0.938 55.822 54.840 0.073 0.000 0.893 137 L CB 0.146 42.224 42.059 0.033 0.000 1.138 137 L HN 1.018 nan 8.230 nan 0.000 0.491 138 A N 2.560 125.426 122.820 0.078 0.000 2.945 138 A HA -0.194 4.127 4.320 0.000 0.000 0.263 138 A C 0.343 177.974 177.584 0.078 0.000 1.293 138 A CA 1.261 53.338 52.037 0.067 0.000 0.944 138 A CB -1.748 17.275 19.000 0.038 0.000 1.093 138 A HN 0.593 nan 8.150 nan 0.000 0.786 139 K N 0.493 120.953 120.400 0.099 0.000 2.118 139 K HA 0.559 4.879 4.320 0.000 0.000 0.254 139 K C 0.282 176.937 176.600 0.092 0.000 0.961 139 K CA -0.308 56.027 56.287 0.079 0.000 0.876 139 K CB 0.699 33.243 32.500 0.073 0.000 1.077 139 K HN 0.284 nan 8.250 nan 0.000 0.440 140 T N 0.991 115.560 114.554 0.025 0.000 2.908 140 T HA -0.040 4.311 4.350 0.000 0.000 0.301 140 T C 0.079 174.797 174.700 0.029 0.000 1.019 140 T CA 0.189 62.263 62.100 -0.044 0.000 1.152 140 T CB -0.147 68.570 68.868 -0.252 0.000 0.966 140 T HN 0.530 nan 8.240 nan 0.000 0.540 141 C N 8.181 127.561 119.300 0.132 0.000 2.653 141 C HA 0.492 4.952 4.460 0.000 0.000 0.291 141 C C -2.767 172.390 174.990 0.278 0.000 1.064 141 C CA -2.368 56.800 59.018 0.250 0.000 1.469 141 C CB -0.399 27.610 27.740 0.448 0.000 1.861 141 C HN 0.586 nan 8.230 nan 0.000 0.434 142 P HA 0.292 nan 4.420 nan 0.000 0.271 142 P C -0.840 176.556 177.300 0.160 0.000 1.220 142 P CA 0.173 63.407 63.100 0.224 0.000 0.768 142 P CB 0.879 32.674 31.700 0.158 0.000 0.848 143 V N 4.751 124.724 119.914 0.097 0.000 2.588 143 V HA 0.285 4.405 4.120 0.000 0.000 0.304 143 V C -0.066 175.907 176.094 -0.201 0.000 1.042 143 V CA -0.599 61.624 62.300 -0.129 0.000 0.877 143 V CB 1.771 33.662 31.823 0.114 0.000 0.996 143 V HN 0.444 nan 8.190 nan 0.000 0.425 144 Q N 4.374 123.966 119.800 -0.347 0.000 2.245 144 Q HA 0.684 5.024 4.340 0.000 0.000 0.256 144 Q C -1.193 174.715 176.000 -0.153 0.000 0.942 144 Q CA -0.550 55.127 55.803 -0.210 0.000 0.896 144 Q CB 2.398 31.112 28.738 -0.040 0.000 1.272 144 Q HN 0.585 nan 8.270 nan 0.000 0.442 145 L N 2.286 123.401 121.223 -0.179 0.000 2.287 145 L HA 0.477 4.817 4.340 0.000 0.000 0.287 145 L C -1.117 175.740 176.870 -0.022 0.000 1.022 145 L CA -0.618 54.195 54.840 -0.044 0.000 0.814 145 L CB 0.492 42.514 42.059 -0.061 0.000 1.217 145 L HN 0.533 nan 8.230 nan 0.000 0.420 146 W N 3.737 124.972 121.300 -0.108 0.000 2.632 146 W HA 0.650 5.311 4.660 0.000 0.000 0.328 146 W C -0.442 176.091 176.519 0.024 0.000 1.044 146 W CA -0.742 56.571 57.345 -0.053 0.000 1.225 146 W CB 1.981 31.376 29.460 -0.108 0.000 1.396 146 W HN 0.195 nan 8.180 nan 0.000 0.499 147 V N -0.619 119.455 119.914 0.267 0.000 2.925 147 V HA 0.505 4.625 4.120 0.000 0.000 0.311 147 V C -0.106 176.097 176.094 0.181 0.000 1.104 147 V CA -0.810 61.621 62.300 0.219 0.000 0.954 147 V CB 2.451 34.369 31.823 0.159 0.000 1.022 147 V HN 0.518 nan 8.190 nan 0.000 0.427 148 D N 1.493 121.988 120.400 0.158 0.000 2.183 148 D HA 0.132 4.772 4.640 0.000 0.000 0.205 148 D C 0.679 177.049 176.300 0.117 0.000 0.962 148 D CA 1.297 55.370 54.000 0.121 0.000 0.849 148 D CB 0.467 41.318 40.800 0.085 0.000 0.978 148 D HN 0.670 nan 8.370 nan 0.000 0.488 149 S N -0.762 115.032 115.700 0.157 0.000 2.542 149 S HA 0.374 4.845 4.470 0.000 0.000 0.293 149 S C -0.393 174.310 174.600 0.172 0.000 1.089 149 S CA -0.752 57.555 58.200 0.179 0.000 0.961 149 S CB 2.453 65.786 63.200 0.221 0.000 1.062 149 S HN -0.134 nan 8.310 nan 0.000 0.483 150 T N 4.808 119.417 114.554 0.093 0.000 2.799 150 T HA 0.281 4.631 4.350 0.000 0.000 0.296 150 T C -2.231 172.332 174.700 -0.228 0.000 0.947 150 T CA -0.587 61.504 62.100 -0.015 0.000 1.141 150 T CB 0.017 68.909 68.868 0.040 0.000 0.891 150 T HN 0.296 nan 8.240 nan 0.000 0.533 151 P HA 0.226 nan 4.420 nan 0.000 0.270 151 P C -2.368 174.639 177.300 -0.488 0.000 1.223 151 P CA -1.262 61.183 63.100 -1.091 0.000 0.785 151 P CB -0.326 30.691 31.700 -1.139 0.000 0.923 152 P HA 0.158 nan 4.420 nan 0.000 0.271 152 P C -2.382 174.868 177.300 -0.084 0.000 1.233 152 P CA -0.934 62.086 63.100 -0.133 0.000 0.789 152 P CB -1.037 30.625 31.700 -0.065 0.000 0.951 153 P HA 0.112 nan 4.420 nan 0.000 0.268 153 P C 0.828 178.119 177.300 -0.014 0.000 1.204 153 P CA 1.132 64.226 63.100 -0.009 0.000 0.768 153 P CB 0.074 31.771 31.700 -0.006 0.000 0.842 154 G N 1.331 110.129 108.800 -0.003 0.000 2.176 154 G HA2 -0.220 3.740 3.960 0.000 0.000 0.253 154 G HA3 -0.220 3.740 3.960 0.000 0.000 0.253 154 G C 0.401 175.292 174.900 -0.015 0.000 0.979 154 G CA -0.008 45.086 45.100 -0.010 0.000 0.641 154 G HN 0.590 nan 8.290 nan 0.000 0.530 155 T N 1.666 116.211 114.554 -0.015 0.000 2.926 155 T HA 0.546 4.896 4.350 0.000 0.000 0.307 155 T C 0.701 175.421 174.700 0.034 0.000 1.059 155 T CA 0.290 62.363 62.100 -0.045 0.000 1.122 155 T CB 0.766 69.527 68.868 -0.177 0.000 0.972 155 T HN 0.501 nan 8.240 nan 0.000 0.545 156 R N 0.996 121.503 120.500 0.011 0.000 2.836 156 R HA 0.638 4.979 4.340 0.000 0.000 0.269 156 R C -1.322 175.036 176.300 0.097 0.000 1.010 156 R CA -0.911 55.197 56.100 0.013 0.000 0.930 156 R CB 1.793 32.053 30.300 -0.067 0.000 1.218 156 R HN 0.680 nan 8.270 nan 0.000 0.473 157 F N -1.060 118.890 119.950 -0.000 0.000 2.556 157 F HA 0.645 5.173 4.527 0.000 0.000 0.314 157 F C -0.628 175.204 175.800 0.053 0.000 1.106 157 F CA -1.109 56.895 58.000 0.008 0.000 0.911 157 F CB 1.599 40.635 39.000 0.059 0.000 1.190 157 F HN 0.287 nan 8.300 nan 0.000 0.448 158 R N 2.722 123.360 120.500 0.230 0.000 2.711 158 R HA 0.905 5.246 4.340 0.000 0.000 0.284 158 R C -1.632 174.793 176.300 0.207 0.000 0.968 158 R CA -0.963 55.222 56.100 0.141 0.000 0.924 158 R CB 1.936 32.272 30.300 0.060 0.000 1.162 158 R HN 1.076 nan 8.270 nan 0.000 0.465 159 A N 4.722 127.630 122.820 0.146 0.000 2.342 159 A HA 0.652 4.972 4.320 0.000 0.000 0.323 159 A C -1.016 176.560 177.584 -0.014 0.000 1.125 159 A CA -0.772 51.295 52.037 0.050 0.000 0.785 159 A CB 1.479 20.425 19.000 -0.089 0.000 1.221 159 A HN 0.806 nan 8.150 nan 0.000 0.463 160 M N 2.453 122.023 119.600 -0.050 0.000 2.371 160 M HA 0.661 5.141 4.480 0.000 0.000 0.287 160 M C -1.260 174.974 176.300 -0.110 0.000 1.149 160 M CA -0.438 54.823 55.300 -0.066 0.000 0.929 160 M CB 2.003 34.581 32.600 -0.037 0.000 1.683 160 M HN 0.960 nan 8.290 nan 0.000 0.470 161 A N 4.900 127.641 122.820 -0.132 0.000 2.325 161 A HA 0.927 5.248 4.320 0.000 0.000 0.333 161 A C -0.927 176.531 177.584 -0.210 0.000 1.155 161 A CA -0.757 51.179 52.037 -0.168 0.000 0.814 161 A CB 0.837 19.747 19.000 -0.150 0.000 1.206 161 A HN 0.951 nan 8.150 nan 0.000 0.482 162 I N -2.261 118.177 120.570 -0.219 0.000 3.095 162 I HA 0.590 4.760 4.170 0.000 0.000 0.310 162 I C -1.407 174.572 176.117 -0.230 0.000 1.196 162 I CA -1.132 60.039 61.300 -0.214 0.000 0.985 162 I CB 1.780 39.729 38.000 -0.086 0.000 1.250 162 I HN 0.613 nan 8.210 nan 0.000 0.446 163 Y N 2.012 122.307 120.300 -0.008 0.000 2.319 163 Y HA 0.230 4.780 4.550 0.000 0.000 0.328 163 Y C 1.468 177.377 175.900 0.015 0.000 1.133 163 Y CA -0.080 58.024 58.100 0.006 0.000 1.265 163 Y CB 1.501 39.990 38.460 0.048 0.000 1.218 163 Y HN 0.618 nan 8.280 nan 0.000 0.508 164 K N 1.853 122.363 120.400 0.183 0.000 2.103 164 K HA -0.090 4.230 4.320 0.000 0.000 0.204 164 K C -0.157 176.506 176.600 0.105 0.000 1.052 164 K CA 0.807 57.154 56.287 0.100 0.000 0.945 164 K CB 0.167 32.703 32.500 0.059 0.000 0.722 164 K HN 0.724 nan 8.250 nan 0.000 0.443 165 Q N 0.840 120.727 119.800 0.145 0.000 2.297 165 Q HA -0.003 4.337 4.340 0.000 0.000 0.267 165 Q C 1.089 177.136 176.000 0.078 0.000 1.006 165 Q CA -0.079 55.791 55.803 0.111 0.000 0.896 165 Q CB 1.474 30.315 28.738 0.171 0.000 1.186 165 Q HN 0.280 nan 8.270 nan 0.000 0.392 166 S N 2.287 118.002 115.700 0.026 0.000 2.387 166 S HA -0.284 4.186 4.470 0.000 0.000 0.230 166 S C 1.597 176.171 174.600 -0.043 0.000 1.035 166 S CA 1.613 59.815 58.200 0.003 0.000 1.014 166 S CB -0.178 63.017 63.200 -0.009 0.000 0.836 166 S HN 0.801 nan 8.310 nan 0.000 0.466 167 Q N 0.758 120.482 119.800 -0.127 0.000 2.515 167 Q HA -0.059 4.281 4.340 0.000 0.000 0.212 167 Q C 0.493 176.246 176.000 -0.411 0.000 0.970 167 Q CA 1.449 57.090 55.803 -0.269 0.000 0.941 167 Q CB -0.606 27.912 28.738 -0.367 0.000 0.998 167 Q HN 0.893 nan 8.270 nan 0.000 0.518 168 H N -1.073 117.983 119.070 -0.022 0.000 3.233 168 H HA 0.336 4.892 4.556 0.000 0.000 0.263 168 H C 1.526 176.911 175.328 0.096 0.000 1.168 168 H CA -0.177 55.843 56.048 -0.048 0.000 1.159 168 H CB 0.550 30.169 29.762 -0.239 0.000 1.593 168 H HN 0.043 nan 8.280 nan 0.000 0.580 169 M N 0.513 120.219 119.600 0.176 0.000 2.346 169 M HA -0.118 4.362 4.480 0.000 0.000 0.263 169 M C 1.799 178.176 176.300 0.129 0.000 1.064 169 M CA 1.804 57.202 55.300 0.163 0.000 1.083 169 M CB -0.299 32.356 32.600 0.091 0.000 1.399 169 M HN 0.345 nan 8.290 nan 0.000 0.435 170 T N -2.968 111.650 114.554 0.106 0.000 3.100 170 T HA 0.053 4.403 4.350 0.000 0.000 0.253 170 T C 0.506 175.276 174.700 0.116 0.000 1.118 170 T CA -0.111 62.040 62.100 0.086 0.000 1.058 170 T CB -0.073 68.831 68.868 0.059 0.000 0.953 170 T HN 0.384 nan 8.240 nan 0.000 0.515 171 E N 1.554 121.863 120.200 0.182 0.000 2.289 171 E HA 0.351 4.701 4.350 0.000 0.000 0.278 171 E C -0.746 175.979 176.600 0.207 0.000 1.032 171 E CA -0.591 55.935 56.400 0.210 0.000 0.854 171 E CB 1.067 30.915 29.700 0.248 0.000 1.046 171 E HN 0.102 nan 8.360 nan 0.000 0.409 172 V N 5.066 125.039 119.914 0.098 0.000 2.572 172 V HA -0.005 4.115 4.120 0.000 0.000 0.291 172 V C 0.132 176.185 176.094 -0.068 0.000 1.039 172 V CA -0.325 61.954 62.300 -0.035 0.000 1.055 172 V CB 1.187 32.952 31.823 -0.097 0.000 0.969 172 V HN 0.481 nan 8.190 nan 0.000 0.482 173 V N 7.786 127.552 119.914 -0.247 0.000 2.427 173 V HA 0.424 4.545 4.120 0.000 0.000 0.268 173 V C 0.439 176.414 176.094 -0.198 0.000 1.046 173 V CA -0.113 61.993 62.300 -0.324 0.000 0.970 173 V CB 0.236 31.741 31.823 -0.530 0.000 1.001 173 V HN 1.061 nan 8.190 nan 0.000 0.476 174 R N 3.914 124.384 120.500 -0.050 0.000 2.817 174 R HA 0.695 5.035 4.340 0.000 0.000 0.268 174 R C -0.771 175.592 176.300 0.105 0.000 1.027 174 R CA -1.231 54.901 56.100 0.053 0.000 0.928 174 R CB 1.745 32.097 30.300 0.086 0.000 1.228 174 R HN 0.430 nan 8.270 nan 0.000 0.469 175 R N 0.343 120.927 120.500 0.139 0.000 2.694 175 R HA 0.173 4.513 4.340 0.000 0.000 0.268 175 R C 0.361 176.747 176.300 0.143 0.000 1.061 175 R CA -0.203 55.980 56.100 0.139 0.000 1.133 175 R CB 0.247 30.627 30.300 0.133 0.000 1.020 175 R HN 0.792 nan 8.270 nan 0.000 0.475 176 C N 1.025 120.426 119.300 0.169 0.000 2.656 176 C HA 0.216 4.676 4.460 0.000 0.000 0.391 176 C C -1.155 173.910 174.990 0.124 0.000 1.300 176 C CA -1.621 57.485 59.018 0.146 0.000 2.302 176 C CB 0.539 28.379 27.740 0.167 0.000 2.655 176 C HN 0.617 nan 8.230 nan 0.000 0.656 177 P HA -0.202 nan 4.420 nan 0.000 0.217 177 P C 1.470 178.816 177.300 0.076 0.000 1.151 177 P CA 2.337 65.482 63.100 0.076 0.000 0.849 177 P CB -0.287 31.450 31.700 0.063 0.000 0.787 178 H N -0.940 118.119 119.070 -0.018 0.000 2.267 178 H HA -0.163 4.393 4.556 0.000 0.000 0.297 178 H C 1.881 177.156 175.328 -0.089 0.000 1.080 178 H CA 2.039 58.034 56.048 -0.089 0.000 1.278 178 H CB -1.090 28.559 29.762 -0.187 0.000 1.365 178 H HN 0.237 nan 8.280 nan 0.000 0.489 179 H N -0.612 118.305 119.070 -0.255 0.000 2.457 179 H HA -0.042 4.514 4.556 0.000 0.000 0.294 179 H C 2.293 177.530 175.328 -0.152 0.000 1.064 179 H CA 0.969 56.840 56.048 -0.294 0.000 1.330 179 H CB 0.205 29.910 29.762 -0.095 0.000 1.395 179 H HN 0.575 nan 8.280 nan 0.000 0.541 180 E N 0.764 120.986 120.200 0.036 0.000 2.077 180 E HA -0.171 4.179 4.350 0.000 0.000 0.193 180 E C 1.774 178.364 176.600 -0.016 0.000 0.989 180 E CA 0.656 57.070 56.400 0.025 0.000 0.800 180 E CB 0.244 29.969 29.700 0.043 0.000 0.746 180 E HN 0.310 nan 8.360 nan 0.000 0.452 181 R N 0.138 120.614 120.500 -0.040 0.000 2.236 181 R HA 0.049 4.389 4.340 0.000 0.000 0.208 181 R C 0.750 177.012 176.300 -0.064 0.000 1.036 181 R CA 0.067 56.143 56.100 -0.040 0.000 1.001 181 R CB -0.766 29.524 30.300 -0.017 0.000 0.896 181 R HN 0.222 nan 8.270 nan 0.000 0.464 182 C N 1.009 120.236 119.300 -0.123 0.000 2.641 182 C HA -0.011 4.449 4.460 0.000 0.000 0.412 182 C C 1.914 176.881 174.990 -0.039 0.000 1.312 182 C CA 0.226 59.182 59.018 -0.104 0.000 1.838 182 C CB 0.339 28.015 27.740 -0.106 0.000 2.682 182 C HN 0.378 nan 8.230 nan 0.000 0.627 183 S N 1.190 116.878 115.700 -0.019 0.000 2.803 183 S HA -0.037 4.434 4.470 0.000 0.000 0.228 183 S C 1.007 175.603 174.600 -0.007 0.000 0.953 183 S CA 0.224 58.418 58.200 -0.010 0.000 0.983 183 S CB -0.616 62.584 63.200 -0.001 0.000 0.784 183 S HN 0.908 nan 8.310 nan 0.000 0.498 184 D N 0.442 120.838 120.400 -0.006 0.000 2.400 184 D HA 0.081 4.722 4.640 0.000 0.000 0.243 184 D C 0.394 176.682 176.300 -0.019 0.000 1.184 184 D CA -0.054 53.944 54.000 -0.002 0.000 0.853 184 D CB -0.280 40.527 40.800 0.013 0.000 0.944 184 D HN 0.036 nan 8.370 nan 0.000 0.501 185 S N 0.385 116.066 115.700 -0.031 0.000 2.572 185 S HA 0.088 4.558 4.470 0.000 0.000 0.279 185 S C 0.727 175.303 174.600 -0.040 0.000 1.341 185 S CA -0.308 57.862 58.200 -0.050 0.000 1.043 185 S CB 0.686 63.852 63.200 -0.057 0.000 0.887 185 S HN 0.429 nan 8.310 nan 0.000 0.516 186 D N 1.606 121.974 120.400 -0.053 0.000 2.431 186 D HA 0.189 4.829 4.640 0.000 0.000 0.213 186 D C 1.142 177.420 176.300 -0.036 0.000 1.130 186 D CA 0.584 54.566 54.000 -0.030 0.000 0.834 186 D CB -0.485 40.306 40.800 -0.014 0.000 0.985 186 D HN 0.854 nan 8.370 nan 0.000 0.504 187 G N 0.631 109.396 108.800 -0.058 0.000 2.184 187 G HA2 -0.312 3.648 3.960 0.000 0.000 0.264 187 G HA3 -0.312 3.648 3.960 0.000 0.000 0.264 187 G C 0.791 175.651 174.900 -0.066 0.000 0.975 187 G CA 0.793 45.859 45.100 -0.056 0.000 0.642 187 G HN 0.447 nan 8.290 nan 0.000 0.536 188 L N -0.947 120.224 121.223 -0.087 0.000 2.663 188 L HA 0.576 4.916 4.340 0.000 0.000 0.218 188 L C 1.678 178.381 176.870 -0.278 0.000 1.043 188 L CA 0.505 55.303 54.840 -0.069 0.000 0.876 188 L CB -0.139 41.955 42.059 0.057 0.000 1.263 188 L HN 0.357 nan 8.230 nan 0.000 0.486 189 A N 1.126 123.647 122.820 -0.498 0.000 2.354 189 A HA 0.539 4.859 4.320 0.000 0.000 0.269 189 A C -2.373 174.787 177.584 -0.707 0.000 1.109 189 A CA -1.039 50.332 52.037 -1.110 0.000 0.800 189 A CB -0.271 18.200 19.000 -0.882 0.000 1.045 189 A HN -0.081 nan 8.150 nan 0.000 0.489 190 P HA 0.200 nan 4.420 nan 0.000 0.271 190 P C -1.964 175.134 177.300 -0.336 0.000 1.216 190 P CA -1.023 61.758 63.100 -0.531 0.000 0.776 190 P CB 0.356 31.622 31.700 -0.724 0.000 0.881 191 P HA -0.181 nan 4.420 nan 0.000 0.217 191 P C 1.070 178.356 177.300 -0.024 0.000 1.148 191 P CA 1.586 64.630 63.100 -0.094 0.000 0.828 191 P CB -0.043 31.619 31.700 -0.064 0.000 0.783 192 Q N -2.261 117.541 119.800 0.003 0.000 2.389 192 Q HA -0.039 4.301 4.340 0.000 0.000 0.204 192 Q C 0.521 176.644 176.000 0.204 0.000 0.944 192 Q CA 0.225 56.097 55.803 0.116 0.000 0.908 192 Q CB -0.278 28.562 28.738 0.169 0.000 1.002 192 Q HN 0.539 nan 8.270 nan 0.000 0.493 193 H N 0.685 119.700 119.070 -0.092 0.000 2.886 193 H HA -0.040 4.516 4.556 0.000 0.000 0.329 193 H C 0.918 176.271 175.328 0.042 0.000 1.044 193 H CA -0.508 55.546 56.048 0.010 0.000 1.456 193 H CB 1.339 31.053 29.762 -0.079 0.000 1.464 193 H HN 0.110 nan 8.280 nan 0.000 0.573 194 L N 5.142 126.453 121.223 0.146 0.000 2.068 194 L HA 0.067 4.407 4.340 0.000 0.000 0.204 194 L C 0.545 177.420 176.870 0.007 0.000 1.076 194 L CA 1.494 56.377 54.840 0.072 0.000 0.753 194 L CB 0.191 42.282 42.059 0.052 0.000 0.910 194 L HN 0.473 nan 8.230 nan 0.000 0.439 195 I N 1.000 121.558 120.570 -0.020 0.000 2.331 195 I HA 0.289 4.460 4.170 0.000 0.000 0.292 195 I C 0.002 176.217 176.117 0.163 0.000 0.998 195 I CA -0.317 60.903 61.300 -0.133 0.000 1.267 195 I CB 0.902 38.747 38.000 -0.259 0.000 1.386 195 I HN 0.146 nan 8.210 nan 0.000 0.476 196 R N 4.206 124.800 120.500 0.155 0.000 2.888 196 R HA 0.789 5.129 4.340 0.000 0.000 0.266 196 R C -1.376 175.097 176.300 0.287 0.000 1.020 196 R CA -1.005 55.292 56.100 0.328 0.000 0.963 196 R CB 2.793 33.212 30.300 0.200 0.000 1.197 196 R HN 0.303 nan 8.270 nan 0.000 0.481 197 V N 1.743 121.799 119.914 0.237 0.000 2.487 197 V HA 0.205 4.326 4.120 0.000 0.000 0.298 197 V C -0.191 175.948 176.094 0.075 0.000 1.028 197 V CA -0.627 61.717 62.300 0.073 0.000 0.860 197 V CB 1.576 33.356 31.823 -0.073 0.000 0.991 197 V HN 0.800 nan 8.190 nan 0.000 0.427 198 E N 3.621 123.861 120.200 0.068 0.000 2.227 198 E HA 0.613 4.964 4.350 0.000 0.000 0.268 198 E C 0.748 177.375 176.600 0.045 0.000 0.990 198 E CA -0.019 56.426 56.400 0.074 0.000 0.856 198 E CB 1.686 31.446 29.700 0.099 0.000 1.159 198 E HN 1.001 nan 8.360 nan 0.000 0.401 199 G N 2.183 111.003 108.800 0.033 0.000 2.179 199 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 199 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 199 G C -0.290 174.587 174.900 -0.038 0.000 1.010 199 G CA 0.441 45.543 45.100 0.004 0.000 0.736 199 G HN 0.637 nan 8.290 nan 0.000 0.513 200 N N -0.534 118.142 118.700 -0.039 0.000 2.558 200 N HA 0.347 5.088 4.740 0.000 0.000 0.285 200 N C 0.876 176.356 175.510 -0.051 0.000 1.112 200 N CA -0.655 52.355 53.050 -0.066 0.000 0.857 200 N CB 1.234 39.657 38.487 -0.107 0.000 1.376 200 N HN 0.011 nan 8.380 nan 0.000 0.526 201 L N 2.602 123.798 121.223 -0.044 0.000 2.622 201 L HA 0.142 4.482 4.340 0.000 0.000 0.233 201 L C 1.616 178.460 176.870 -0.044 0.000 1.156 201 L CA 0.750 55.571 54.840 -0.032 0.000 0.866 201 L CB 0.146 42.188 42.059 -0.028 0.000 0.980 201 L HN 0.340 nan 8.230 nan 0.000 0.448 202 R N -1.438 119.019 120.500 -0.071 0.000 2.393 202 R HA 0.145 4.485 4.340 0.000 0.000 0.244 202 R C 0.333 176.561 176.300 -0.120 0.000 0.920 202 R CA -0.271 55.777 56.100 -0.086 0.000 1.076 202 R CB 0.506 30.748 30.300 -0.096 0.000 1.119 202 R HN 0.053 nan 8.270 nan 0.000 0.524 203 V N 1.849 121.687 119.914 -0.126 0.000 2.872 203 V HA -0.019 4.101 4.120 0.000 0.000 0.307 203 V C -0.054 175.928 176.094 -0.188 0.000 1.072 203 V CA 0.393 62.569 62.300 -0.205 0.000 1.148 203 V CB 1.198 32.904 31.823 -0.194 0.000 0.954 203 V HN 0.284 nan 8.190 nan 0.000 0.490 204 E N 4.548 124.569 120.200 -0.298 0.000 2.275 204 E HA 0.416 4.766 4.350 0.000 0.000 0.270 204 E C -2.026 174.386 176.600 -0.314 0.000 0.882 204 E CA -0.681 55.606 56.400 -0.188 0.000 0.758 204 E CB 1.615 31.242 29.700 -0.121 0.000 1.195 204 E HN 0.692 nan 8.360 nan 0.000 0.419 205 Y N 2.566 122.842 120.300 -0.040 0.000 2.420 205 Y HA 0.538 5.088 4.550 0.001 0.000 0.334 205 Y C -0.330 175.589 175.900 0.032 0.000 1.094 205 Y CA -0.863 57.230 58.100 -0.011 0.000 1.126 205 Y CB 1.727 40.065 38.460 -0.204 0.000 1.217 205 Y HN 0.475 nan 8.280 nan 0.000 0.462 206 L N 2.851 124.256 121.223 0.303 0.000 2.408 206 L HA 0.606 4.946 4.340 0.000 0.000 0.268 206 L C -1.707 175.341 176.870 0.297 0.000 0.986 206 L CA -0.522 54.448 54.840 0.218 0.000 0.820 206 L CB 1.892 44.025 42.059 0.123 0.000 1.303 206 L HN 0.502 nan 8.230 nan 0.000 0.411 207 D N 3.474 124.017 120.400 0.239 0.000 2.441 207 D HA 0.207 4.847 4.640 0.000 0.000 0.231 207 D C -0.845 175.572 176.300 0.196 0.000 1.073 207 D CA -0.077 54.098 54.000 0.292 0.000 0.850 207 D CB 1.402 42.360 40.800 0.264 0.000 1.062 207 D HN 0.547 nan 8.370 nan 0.000 0.524 208 D N 1.374 121.864 120.400 0.149 0.000 2.493 208 D HA -0.057 4.583 4.640 0.000 0.000 0.240 208 D C 1.419 177.722 176.300 0.005 0.000 1.142 208 D CA 0.062 54.088 54.000 0.043 0.000 0.872 208 D CB 1.127 41.912 40.800 -0.026 0.000 1.173 208 D HN 0.435 nan 8.370 nan 0.000 0.467 209 R N 3.072 123.561 120.500 -0.018 0.000 2.189 209 R HA -0.045 4.295 4.340 0.000 0.000 0.218 209 R C 0.949 177.125 176.300 -0.207 0.000 1.074 209 R CA 0.757 56.845 56.100 -0.020 0.000 0.991 209 R CB 0.057 30.364 30.300 0.013 0.000 0.883 209 R HN 0.304 nan 8.270 nan 0.000 0.457 210 N N 0.350 118.862 118.700 -0.313 0.000 2.499 210 N HA -0.055 4.685 4.740 0.000 0.000 0.182 210 N C 1.549 176.590 175.510 -0.781 0.000 1.034 210 N CA 1.798 54.586 53.050 -0.436 0.000 0.882 210 N CB 0.252 38.608 38.487 -0.219 0.000 1.125 210 N HN 0.423 nan 8.380 nan 0.000 0.436 211 T N -2.167 112.041 114.554 -0.577 0.000 3.057 211 T HA 0.117 4.468 4.350 0.000 0.000 0.254 211 T C 0.426 174.894 174.700 -0.386 0.000 1.094 211 T CA -0.024 61.803 62.100 -0.455 0.000 1.088 211 T CB -0.249 68.511 68.868 -0.179 0.000 0.934 211 T HN 0.098 nan 8.240 nan 0.000 0.497 212 F N 0.352 120.318 119.950 0.027 0.000 2.914 212 F HA -0.182 4.346 4.527 0.000 0.000 0.304 212 F C 0.603 176.405 175.800 0.004 0.000 0.712 212 F CA -0.202 57.823 58.000 0.042 0.000 1.211 212 F CB -2.291 36.727 39.000 0.029 0.000 1.515 212 F HN 0.240 nan 8.300 nan 0.000 0.350 213 R N 0.625 121.166 120.500 0.068 0.000 2.539 213 R HA 0.394 4.734 4.340 0.000 0.000 0.275 213 R C 0.212 176.549 176.300 0.062 0.000 1.077 213 R CA -0.349 55.729 56.100 -0.036 0.000 1.097 213 R CB 0.469 30.741 30.300 -0.046 0.000 1.018 213 R HN 0.444 nan 8.270 nan 0.000 0.483 214 H N -0.265 118.726 119.070 -0.131 0.000 2.472 214 H HA 0.326 4.882 4.556 0.000 0.000 0.335 214 H C 0.011 175.221 175.328 -0.197 0.000 1.136 214 H CA -0.663 55.195 56.048 -0.316 0.000 1.264 214 H CB 1.675 30.901 29.762 -0.894 0.000 1.486 214 H HN 0.663 nan 8.280 nan 0.000 0.517 215 S N 1.357 117.106 115.700 0.081 0.000 2.547 215 S HA 0.417 4.887 4.470 0.000 0.000 0.270 215 S C -1.443 173.244 174.600 0.145 0.000 1.150 215 S CA -0.940 57.308 58.200 0.080 0.000 0.850 215 S CB 1.789 65.018 63.200 0.049 0.000 1.118 215 S HN 0.433 nan 8.310 nan 0.000 0.461 216 V N 1.710 121.653 119.914 0.048 0.000 2.540 216 V HA 0.895 5.015 4.120 0.000 0.000 0.302 216 V C -0.970 175.038 176.094 -0.143 0.000 1.035 216 V CA -0.476 61.733 62.300 -0.153 0.000 0.873 216 V CB 1.395 33.093 31.823 -0.208 0.000 0.992 216 V HN 1.133 nan 8.190 nan 0.000 0.428 217 V N 7.325 127.088 119.914 -0.251 0.000 2.789 217 V HA 0.896 5.016 4.120 0.000 0.000 0.311 217 V C -0.810 175.070 176.094 -0.356 0.000 1.073 217 V CA 0.235 62.390 62.300 -0.241 0.000 0.921 217 V CB 2.277 34.011 31.823 -0.148 0.000 1.009 217 V HN 1.331 nan 8.190 nan 0.000 0.426 218 V N 3.595 123.189 119.914 -0.533 0.000 3.078 218 V HA 0.806 4.926 4.120 0.000 0.000 0.311 218 V C -3.015 172.751 176.094 -0.547 0.000 1.138 218 V CA -2.676 59.284 62.300 -0.567 0.000 1.007 218 V CB 2.049 33.445 31.823 -0.712 0.000 1.045 218 V HN 0.729 nan 8.190 nan 0.000 0.432 219 P HA 0.239 nan 4.420 nan 0.000 0.271 219 P C -1.369 175.902 177.300 -0.048 0.000 1.220 219 P CA 0.228 63.241 63.100 -0.145 0.000 0.768 219 P CB 0.037 31.674 31.700 -0.107 0.000 0.848 220 Y N 3.451 123.756 120.300 0.009 0.000 2.335 220 Y HA 0.244 4.794 4.550 0.000 0.000 0.331 220 Y C 0.123 176.050 175.900 0.045 0.000 1.094 220 Y CA 0.364 58.566 58.100 0.171 0.000 1.253 220 Y CB 0.616 39.154 38.460 0.129 0.000 1.203 220 Y HN 0.318 nan 8.280 nan 0.000 0.508 221 E N 7.554 127.295 120.200 -0.767 0.000 2.288 221 E HA 0.365 4.715 4.350 0.000 0.000 0.268 221 E C -2.664 173.364 176.600 -0.954 0.000 0.885 221 E CA -2.223 53.819 56.400 -0.598 0.000 0.767 221 E CB 1.885 31.402 29.700 -0.304 0.000 1.220 221 E HN 0.503 nan 8.360 nan 0.000 0.427 222 P HA 0.233 nan 4.420 nan 0.000 0.275 222 P C -2.458 174.674 177.300 -0.279 0.000 1.266 222 P CA -1.131 61.781 63.100 -0.314 0.000 0.793 222 P CB -0.291 31.369 31.700 -0.066 0.000 1.074 223 P HA 0.129 nan 4.420 nan 0.000 0.271 223 P C -0.190 177.013 177.300 -0.162 0.000 1.233 223 P CA 0.189 63.163 63.100 -0.211 0.000 0.789 223 P CB 0.344 31.914 31.700 -0.216 0.000 0.951 224 E N -0.198 119.910 120.200 -0.154 0.000 2.351 224 E HA 0.184 4.534 4.350 0.000 0.000 0.255 224 E C -0.463 176.080 176.600 -0.095 0.000 1.188 224 E CA -0.534 55.796 56.400 -0.117 0.000 0.940 224 E CB 0.248 29.884 29.700 -0.106 0.000 1.094 224 E HN 0.197 nan 8.360 nan 0.000 0.474 225 V N 1.304 121.175 119.914 -0.073 0.000 2.707 225 V HA 0.059 4.179 4.120 0.000 0.000 0.291 225 V C 1.286 177.347 176.094 -0.055 0.000 1.002 225 V CA 0.865 63.132 62.300 -0.055 0.000 1.200 225 V CB -1.425 30.371 31.823 -0.046 0.000 0.854 225 V HN 0.947 nan 8.190 nan 0.000 0.462 226 G N 2.503 111.272 108.800 -0.052 0.000 2.284 226 G HA2 -0.308 3.652 3.960 0.000 0.000 0.247 226 G HA3 -0.308 3.652 3.960 0.000 0.000 0.247 226 G C 0.572 175.431 174.900 -0.067 0.000 1.012 226 G CA 0.448 45.520 45.100 -0.047 0.000 0.618 226 G HN 1.466 nan 8.290 nan 0.000 0.521 227 S N 0.455 116.097 115.700 -0.096 0.000 2.572 227 S HA 0.420 4.890 4.470 0.000 0.000 0.279 227 S C 1.018 175.500 174.600 -0.196 0.000 1.341 227 S CA 0.466 58.580 58.200 -0.143 0.000 1.043 227 S CB 0.756 63.854 63.200 -0.170 0.000 0.887 227 S HN 0.220 nan 8.310 nan 0.000 0.516 228 D N 1.148 121.379 120.400 -0.282 0.000 2.348 228 D HA 0.163 4.803 4.640 0.000 0.000 0.211 228 D C 0.486 176.289 176.300 -0.828 0.000 0.998 228 D CA 0.504 54.249 54.000 -0.425 0.000 0.873 228 D CB -0.090 40.498 40.800 -0.353 0.000 0.925 228 D HN 0.638 nan 8.370 nan 0.000 0.524 229 C N -2.572 116.250 119.300 -0.797 0.000 3.318 229 C HA 0.683 5.143 4.460 0.000 0.000 0.322 229 C C -0.356 174.328 174.990 -0.509 0.000 1.398 229 C CA -0.879 57.597 59.018 -0.903 0.000 1.339 229 C CB 1.427 28.187 27.740 -1.634 0.000 1.668 229 C HN -0.044 nan 8.230 nan 0.000 0.462 230 T N 2.193 116.498 114.554 -0.415 0.000 2.758 230 T HA 0.574 4.924 4.350 0.000 0.000 0.285 230 T C -0.064 174.457 174.700 -0.299 0.000 0.981 230 T CA 0.159 62.063 62.100 -0.327 0.000 0.965 230 T CB 1.044 69.711 68.868 -0.336 0.000 0.927 230 T HN 0.843 nan 8.240 nan 0.000 0.448 231 T N 3.964 118.362 114.554 -0.260 0.000 2.767 231 T HA 0.563 4.913 4.350 0.000 0.000 0.284 231 T C -0.270 174.288 174.700 -0.237 0.000 0.973 231 T CA -0.445 61.524 62.100 -0.219 0.000 0.996 231 T CB 0.676 69.440 68.868 -0.173 0.000 0.927 231 T HN 0.454 nan 8.240 nan 0.000 0.456 232 I N 2.861 123.325 120.570 -0.178 0.000 2.441 232 I HA 0.388 4.558 4.170 0.000 0.000 0.295 232 I C -0.960 175.089 176.117 -0.114 0.000 0.994 232 I CA -0.681 60.500 61.300 -0.199 0.000 1.144 232 I CB 1.196 39.102 38.000 -0.156 0.000 1.314 232 I HN 0.545 nan 8.210 nan 0.000 0.445 233 H N 7.296 126.244 119.070 -0.204 0.000 2.685 233 H HA 0.360 4.916 4.556 0.000 0.000 0.286 233 H C -1.189 174.064 175.328 -0.125 0.000 1.102 233 H CA -0.273 55.716 56.048 -0.099 0.000 1.254 233 H CB 0.066 29.807 29.762 -0.035 0.000 1.397 233 H HN 0.420 nan 8.280 nan 0.000 0.473 234 Y N 1.393 121.840 120.300 0.244 0.000 2.354 234 Y HA 0.261 4.812 4.550 0.000 0.000 0.322 234 Y C 0.759 176.740 175.900 0.134 0.000 1.253 234 Y CA -0.351 57.842 58.100 0.154 0.000 1.272 234 Y CB 1.146 39.707 38.460 0.168 0.000 1.255 234 Y HN 0.495 nan 8.280 nan 0.000 0.500 235 N N 0.943 119.775 118.700 0.219 0.000 2.352 235 N HA 0.280 5.020 4.740 0.000 0.000 0.291 235 N C -2.023 173.507 175.510 0.032 0.000 1.040 235 N CA -0.734 52.416 53.050 0.165 0.000 0.864 235 N CB 1.379 39.937 38.487 0.117 0.000 1.440 235 N HN 0.420 nan 8.380 nan 0.000 0.483 236 Y N 2.021 122.394 120.300 0.121 0.000 2.335 236 Y HA 0.253 4.803 4.550 0.000 0.000 0.339 236 Y C 0.826 176.734 175.900 0.014 0.000 0.987 236 Y CA -0.671 57.472 58.100 0.073 0.000 1.140 236 Y CB 1.102 39.600 38.460 0.063 0.000 1.173 236 Y HN 0.455 nan 8.280 nan 0.000 0.486 237 M N 2.295 121.931 119.600 0.061 0.000 2.530 237 M HA 0.189 4.669 4.480 0.000 0.000 0.231 237 M C -0.663 175.498 176.300 -0.231 0.000 1.180 237 M CA 0.221 55.480 55.300 -0.067 0.000 0.985 237 M CB -0.822 31.745 32.600 -0.055 0.000 1.623 237 M HN 0.507 nan 8.290 nan 0.000 0.475 238 C N 0.490 119.729 119.300 -0.102 0.000 2.985 238 C HA 0.482 4.942 4.460 0.000 0.000 0.332 238 C C -0.039 174.969 174.990 0.031 0.000 1.164 238 C CA -1.207 57.754 59.018 -0.095 0.000 1.347 238 C CB 2.137 29.913 27.740 0.059 0.000 1.764 238 C HN 0.391 nan 8.230 nan 0.000 0.489 239 N N 1.008 119.758 118.700 0.082 0.000 2.515 239 N HA 0.224 4.964 4.740 0.000 0.000 0.279 239 N C 0.927 176.489 175.510 0.087 0.000 1.164 239 N CA -0.033 53.071 53.050 0.090 0.000 0.982 239 N CB 1.638 40.195 38.487 0.117 0.000 1.170 239 N HN 0.675 nan 8.380 nan 0.000 0.474 240 S N 0.188 115.921 115.700 0.056 0.000 2.419 240 S HA -0.143 4.327 4.470 0.000 0.000 0.235 240 S C 1.697 176.331 174.600 0.057 0.000 1.019 240 S CA 1.338 59.566 58.200 0.046 0.000 0.982 240 S CB -0.128 63.080 63.200 0.014 0.000 0.789 240 S HN 0.746 nan 8.310 nan 0.000 0.490 241 S N -0.314 115.424 115.700 0.063 0.000 2.603 241 S HA 0.118 4.588 4.470 0.000 0.000 0.220 241 S C 0.612 175.253 174.600 0.070 0.000 0.967 241 S CA -0.398 57.837 58.200 0.057 0.000 0.920 241 S CB -0.847 62.385 63.200 0.054 0.000 0.773 241 S HN 0.377 nan 8.310 nan 0.000 0.529 242 C N 3.258 122.620 119.300 0.104 0.000 2.590 242 C HA 0.236 4.696 4.460 0.000 0.000 0.411 242 C C 0.891 175.931 174.990 0.084 0.000 1.420 242 C CA -0.256 58.839 59.018 0.127 0.000 1.643 242 C CB -1.339 26.528 27.740 0.212 0.000 2.528 242 C HN 0.609 nan 8.230 nan 0.000 0.606 243 M N 3.338 122.972 119.600 0.056 0.000 2.200 243 M HA 0.318 4.798 4.480 0.000 0.000 0.355 243 M C 1.336 177.664 176.300 0.046 0.000 1.283 243 M CA 1.265 56.584 55.300 0.032 0.000 1.124 243 M CB 0.451 33.055 32.600 0.006 0.000 1.625 243 M HN 1.024 nan 8.290 nan 0.000 0.463 244 G N 2.005 110.828 108.800 0.038 0.000 2.179 244 G HA2 -0.190 3.771 3.960 0.000 0.000 0.260 244 G HA3 -0.190 3.771 3.960 0.000 0.000 0.260 244 G C 0.191 175.133 174.900 0.071 0.000 0.977 244 G CA 0.042 45.170 45.100 0.047 0.000 0.641 244 G HN 0.995 nan 8.290 nan 0.000 0.533 245 G N -1.050 107.801 108.800 0.086 0.000 3.364 245 G HA2 0.552 4.512 3.960 0.000 0.000 0.191 245 G HA3 0.552 4.512 3.960 0.000 0.000 0.191 245 G C 1.272 176.248 174.900 0.126 0.000 1.352 245 G CA 0.337 45.509 45.100 0.119 0.000 0.758 245 G HN 0.232 nan 8.290 nan 0.000 0.730 246 M N 0.083 119.778 119.600 0.158 0.000 2.358 246 M HA 0.018 4.498 4.480 0.000 0.000 0.264 246 M C 1.074 177.402 176.300 0.046 0.000 1.064 246 M CA 1.046 56.469 55.300 0.204 0.000 1.093 246 M CB -0.303 32.416 32.600 0.199 0.000 1.401 246 M HN 0.496 nan 8.290 nan 0.000 0.440 247 N N 1.451 120.172 118.700 0.034 0.000 2.714 247 N HA -0.224 4.516 4.740 0.000 0.000 0.252 247 N C -0.449 175.039 175.510 -0.036 0.000 1.014 247 N CA 0.962 54.005 53.050 -0.013 0.000 0.735 247 N CB -0.536 37.917 38.487 -0.057 0.000 0.924 247 N HN 0.490 nan 8.380 nan 0.000 0.540 248 R N -3.426 117.072 120.500 -0.002 0.000 3.922 248 R HA -0.257 4.083 4.340 0.000 0.000 0.447 248 R C -0.469 175.817 176.300 -0.024 0.000 1.035 248 R CA 1.515 57.612 56.100 -0.005 0.000 1.289 248 R CB -1.450 28.845 30.300 -0.007 0.000 1.906 248 R HN 0.496 nan 8.270 nan 0.000 0.540 249 R N 1.606 122.071 120.500 -0.057 0.000 2.340 249 R HA 0.244 4.584 4.340 0.000 0.000 0.300 249 R C -2.224 174.113 176.300 0.062 0.000 1.069 249 R CA -1.677 54.374 56.100 -0.083 0.000 0.984 249 R CB 0.422 30.495 30.300 -0.378 0.000 1.003 249 R HN -0.116 nan 8.270 nan 0.000 0.459 250 P HA 0.059 nan 4.420 nan 0.000 0.272 250 P C -0.538 176.827 177.300 0.109 0.000 1.223 250 P CA -0.037 63.092 63.100 0.049 0.000 0.784 250 P CB 0.538 32.248 31.700 0.016 0.000 0.923 251 I N -1.144 119.428 120.570 0.004 0.000 3.042 251 I HA 0.727 4.897 4.170 0.000 0.000 0.310 251 I C -1.343 174.704 176.117 -0.117 0.000 1.117 251 I CA -1.422 59.842 61.300 -0.061 0.000 1.003 251 I CB 2.032 39.946 38.000 -0.143 0.000 1.228 251 I HN 0.048 nan 8.210 nan 0.000 0.443 252 L N 2.019 123.157 121.223 -0.142 0.000 2.362 252 L HA 0.674 5.014 4.340 0.000 0.000 0.271 252 L C -0.587 176.125 176.870 -0.262 0.000 1.002 252 L CA 0.198 54.928 54.840 -0.183 0.000 0.818 252 L CB 2.249 44.245 42.059 -0.105 0.000 1.298 252 L HN 0.782 nan 8.230 nan 0.000 0.420 253 T N 5.603 119.873 114.554 -0.472 0.000 2.779 253 T HA 0.606 4.957 4.350 0.000 0.000 0.280 253 T C -0.288 174.175 174.700 -0.396 0.000 0.987 253 T CA -0.080 61.714 62.100 -0.510 0.000 0.966 253 T CB 0.580 68.940 68.868 -0.847 0.000 0.933 253 T HN 0.374 nan 8.240 nan 0.000 0.442 254 I N 4.542 125.012 120.570 -0.167 0.000 2.339 254 I HA 0.389 4.559 4.170 0.000 0.000 0.290 254 I C -0.444 175.718 176.117 0.076 0.000 0.994 254 I CA -0.859 60.431 61.300 -0.017 0.000 1.191 254 I CB 1.210 39.212 38.000 0.004 0.000 1.343 254 I HN 0.339 nan 8.210 nan 0.000 0.458 255 I N 5.840 126.533 120.570 0.206 0.000 2.339 255 I HA 0.289 4.459 4.170 0.000 0.000 0.290 255 I C 0.353 176.676 176.117 0.343 0.000 0.994 255 I CA -0.296 61.196 61.300 0.320 0.000 1.191 255 I CB 1.341 39.616 38.000 0.458 0.000 1.343 255 I HN 0.535 nan 8.210 nan 0.000 0.458 256 T N 4.321 119.022 114.554 0.245 0.000 2.829 256 T HA 0.635 4.985 4.350 0.000 0.000 0.280 256 T C -0.580 174.129 174.700 0.015 0.000 0.999 256 T CA -0.775 61.416 62.100 0.152 0.000 0.983 256 T CB 2.241 71.175 68.868 0.110 0.000 0.968 256 T HN 0.270 nan 8.240 nan 0.000 0.446 257 L N 3.119 124.210 121.223 -0.221 0.000 2.275 257 L HA 0.573 4.914 4.340 0.000 0.000 0.288 257 L C -0.094 176.688 176.870 -0.147 0.000 1.046 257 L CA -0.144 54.473 54.840 -0.371 0.000 0.805 257 L CB 0.604 42.121 42.059 -0.903 0.000 1.193 257 L HN 0.933 nan 8.230 nan 0.000 0.426 258 E N 2.037 122.186 120.200 -0.085 0.000 2.343 258 E HA 0.503 4.853 4.350 0.000 0.000 0.270 258 E C -1.520 175.051 176.600 -0.047 0.000 0.895 258 E CA -1.015 55.362 56.400 -0.037 0.000 0.767 258 E CB 1.595 31.290 29.700 -0.008 0.000 1.248 258 E HN 0.550 nan 8.360 nan 0.000 0.440 259 D N 0.664 121.050 120.400 -0.023 0.000 2.411 259 D HA -0.010 4.630 4.640 0.000 0.000 0.251 259 D C 1.092 177.380 176.300 -0.021 0.000 1.201 259 D CA -0.155 53.829 54.000 -0.027 0.000 0.996 259 D CB 0.892 41.692 40.800 -0.000 0.000 1.101 259 D HN 0.451 nan 8.370 nan 0.000 0.504 260 S N -0.661 115.027 115.700 -0.020 0.000 2.440 260 S HA -0.185 4.285 4.470 0.000 0.000 0.240 260 S C 1.517 176.109 174.600 -0.013 0.000 1.014 260 S CA 1.096 59.285 58.200 -0.018 0.000 0.980 260 S CB -0.585 62.605 63.200 -0.016 0.000 0.775 260 S HN 0.393 nan 8.310 nan 0.000 0.499 261 S N 0.111 115.807 115.700 -0.007 0.000 2.535 261 S HA 0.489 4.959 4.470 0.000 0.000 0.214 261 S C 1.416 176.015 174.600 -0.003 0.000 0.980 261 S CA 0.300 58.498 58.200 -0.003 0.000 0.907 261 S CB 0.339 63.540 63.200 0.001 0.000 0.790 261 S HN 1.059 nan 8.310 nan 0.000 0.510 262 G N 2.046 110.844 108.800 -0.003 0.000 2.179 262 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 262 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 262 G C -0.280 174.625 174.900 0.008 0.000 0.990 262 G CA -0.628 44.472 45.100 -0.000 0.000 0.646 262 G HN 0.409 nan 8.290 nan 0.000 0.517 263 N N 0.527 119.235 118.700 0.013 0.000 2.513 263 N HA 0.344 5.084 4.740 0.000 0.000 0.268 263 N C 0.360 175.896 175.510 0.043 0.000 1.180 263 N CA -0.272 52.794 53.050 0.026 0.000 0.948 263 N CB 1.590 40.096 38.487 0.030 0.000 1.083 263 N HN 0.374 nan 8.380 nan 0.000 0.455 264 L N 2.712 123.971 121.223 0.059 0.000 2.513 264 L HA 0.027 4.368 4.340 0.000 0.000 0.272 264 L C 0.722 177.703 176.870 0.185 0.000 1.187 264 L CA 0.630 55.533 54.840 0.106 0.000 0.895 264 L CB 0.157 42.275 42.059 0.098 0.000 1.147 264 L HN 0.561 nan 8.230 nan 0.000 0.483 265 L N 4.463 125.778 121.223 0.153 0.000 2.685 265 L HA 0.520 4.860 4.340 0.000 0.000 0.235 265 L C 0.859 177.746 176.870 0.029 0.000 1.070 265 L CA 0.298 55.219 54.840 0.135 0.000 0.888 265 L CB 0.199 42.287 42.059 0.049 0.000 1.203 265 L HN 0.804 nan 8.230 nan 0.000 0.499 266 G N 0.081 108.924 108.800 0.072 0.000 2.547 266 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 266 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 266 G C -1.952 173.145 174.900 0.327 0.000 1.471 266 G CA -0.510 44.657 45.100 0.112 0.000 0.798 266 G HN -0.087 nan 8.290 nan 0.000 0.504 267 R N 0.273 121.092 120.500 0.532 0.000 2.629 267 R HA 0.536 4.876 4.340 0.000 0.000 0.266 267 R C -1.724 174.817 176.300 0.402 0.000 1.051 267 R CA -0.745 55.638 56.100 0.472 0.000 0.895 267 R CB 1.775 32.269 30.300 0.323 0.000 1.246 267 R HN 0.643 nan 8.270 nan 0.000 0.459 268 N N 0.039 118.947 118.700 0.346 0.000 2.825 268 N HA 0.428 5.168 4.740 0.000 0.000 0.253 268 N C -1.839 173.815 175.510 0.240 0.000 1.426 268 N CA -0.456 52.722 53.050 0.212 0.000 0.851 268 N CB 2.438 40.961 38.487 0.061 0.000 1.470 268 N HN 0.712 nan 8.380 nan 0.000 0.517 269 S N -0.433 115.419 115.700 0.253 0.000 2.588 269 S HA 0.820 5.290 4.470 0.000 0.000 0.269 269 S C -1.616 173.206 174.600 0.370 0.000 1.157 269 S CA -0.891 57.442 58.200 0.222 0.000 0.824 269 S CB 1.535 64.790 63.200 0.090 0.000 1.126 269 S HN 0.493 nan 8.310 nan 0.000 0.464 270 F N -1.223 118.808 119.950 0.135 0.000 2.628 270 F HA 0.758 5.285 4.527 0.000 0.000 0.309 270 F C -0.644 175.180 175.800 0.040 0.000 1.108 270 F CA -0.980 57.094 58.000 0.123 0.000 0.971 270 F CB 0.997 40.115 39.000 0.197 0.000 1.279 270 F HN 0.852 nan 8.300 nan 0.000 0.441 271 E N 1.547 121.799 120.200 0.088 0.000 2.392 271 E HA 0.622 4.972 4.350 0.000 0.000 0.259 271 E C -1.491 175.056 176.600 -0.087 0.000 1.108 271 E CA -0.570 55.790 56.400 -0.066 0.000 0.916 271 E CB 1.416 31.071 29.700 -0.075 0.000 0.989 271 E HN 0.629 nan 8.360 nan 0.000 0.432 272 V N 3.625 123.415 119.914 -0.206 0.000 2.808 272 V HA 0.407 4.528 4.120 0.000 0.000 0.308 272 V C -0.638 175.255 176.094 -0.336 0.000 1.099 272 V CA -0.803 61.325 62.300 -0.286 0.000 0.920 272 V CB 1.855 33.442 31.823 -0.393 0.000 1.014 272 V HN 0.693 nan 8.190 nan 0.000 0.425 273 R N 3.089 123.332 120.500 -0.428 0.000 2.476 273 R HA 0.741 5.081 4.340 0.000 0.000 0.305 273 R C -1.808 174.371 176.300 -0.200 0.000 0.965 273 R CA -0.407 55.502 56.100 -0.318 0.000 0.867 273 R CB 1.955 32.005 30.300 -0.416 0.000 1.176 273 R HN 0.546 nan 8.270 nan 0.000 0.447 274 V N 5.490 125.334 119.914 -0.116 0.000 2.364 274 V HA 0.380 4.500 4.120 0.000 0.000 0.272 274 V C 0.194 176.306 176.094 0.029 0.000 1.036 274 V CA -0.488 61.788 62.300 -0.041 0.000 0.880 274 V CB 0.409 32.224 31.823 -0.014 0.000 0.991 274 V HN 0.971 nan 8.190 nan 0.000 0.460 275 C N 2.502 121.842 119.300 0.067 0.000 3.291 275 C HA 0.889 5.350 4.460 0.000 0.000 0.316 275 C C 1.478 176.518 174.990 0.084 0.000 1.391 275 C CA -0.191 58.879 59.018 0.086 0.000 1.394 275 C CB 1.356 29.166 27.740 0.117 0.000 1.744 275 C HN 0.843 nan 8.230 nan 0.000 0.461 276 A N -0.569 122.295 122.820 0.074 0.000 1.930 276 A HA 0.100 4.420 4.320 0.000 0.000 0.217 276 A C 1.137 178.755 177.584 0.057 0.000 1.175 276 A CA 1.847 53.922 52.037 0.063 0.000 0.627 276 A CB -0.544 18.489 19.000 0.055 0.000 0.815 276 A HN 1.308 nan 8.150 nan 0.000 0.443 277 C N 0.053 119.385 119.300 0.055 0.000 2.816 277 C HA 0.555 5.015 4.460 0.000 0.000 0.255 277 C C -1.707 173.302 174.990 0.032 0.000 1.141 277 C CA -1.665 57.375 59.018 0.036 0.000 1.554 277 C CB 0.128 27.878 27.740 0.017 0.000 1.778 277 C HN 0.329 nan 8.230 nan 0.000 0.429 278 P HA -0.087 nan 4.420 nan 0.000 0.216 278 P C 1.633 178.869 177.300 -0.106 0.000 1.153 278 P CA 2.072 65.211 63.100 0.066 0.000 0.858 278 P CB 0.151 31.922 31.700 0.117 0.000 0.789 279 G N -0.347 108.409 108.800 -0.073 0.000 2.459 279 G HA2 -0.285 3.676 3.960 0.000 0.000 0.217 279 G HA3 -0.285 3.676 3.960 0.000 0.000 0.217 279 G C 1.781 176.588 174.900 -0.155 0.000 1.183 279 G CA 0.655 45.687 45.100 -0.113 0.000 0.776 279 G HN 0.186 nan 8.290 nan 0.000 0.552 280 R N 0.096 120.534 120.500 -0.105 0.000 2.073 280 R HA -0.083 4.257 4.340 0.000 0.000 0.234 280 R C 2.269 178.486 176.300 -0.138 0.000 1.134 280 R CA 1.669 57.712 56.100 -0.095 0.000 0.952 280 R CB -0.263 30.009 30.300 -0.046 0.000 0.850 280 R HN 0.235 nan 8.270 nan 0.000 0.433 281 D N -0.370 119.942 120.400 -0.147 0.000 2.117 281 D HA -0.184 4.456 4.640 0.000 0.000 0.197 281 D C 1.881 177.914 176.300 -0.446 0.000 0.987 281 D CA 1.062 54.972 54.000 -0.150 0.000 0.829 281 D CB -0.214 40.617 40.800 0.052 0.000 0.961 281 D HN 0.216 nan 8.370 nan 0.000 0.460 282 R N 0.691 120.628 120.500 -0.938 0.000 2.070 282 R HA -0.066 4.275 4.340 0.000 0.000 0.233 282 R C 2.307 178.321 176.300 -0.476 0.000 1.137 282 R CA 1.101 56.480 56.100 -1.202 0.000 0.945 282 R CB -0.049 29.570 30.300 -1.133 0.000 0.845 282 R HN 0.024 nan 8.270 nan 0.000 0.430 283 R N -0.367 119.942 120.500 -0.318 0.000 2.091 283 R HA -0.118 4.223 4.340 0.000 0.000 0.238 283 R C 1.946 178.166 176.300 -0.134 0.000 1.136 283 R CA 2.203 58.196 56.100 -0.179 0.000 0.959 283 R CB -0.304 29.918 30.300 -0.129 0.000 0.856 283 R HN 0.296 nan 8.270 nan 0.000 0.437 284 T N 0.630 115.106 114.554 -0.130 0.000 2.746 284 T HA -0.107 4.243 4.350 0.000 0.000 0.267 284 T C 1.336 176.005 174.700 -0.051 0.000 1.039 284 T CA 1.419 63.474 62.100 -0.073 0.000 1.142 284 T CB -0.078 68.759 68.868 -0.052 0.000 0.866 284 T HN 0.426 nan 8.240 nan 0.000 0.444 285 E N 0.711 120.877 120.200 -0.057 0.000 2.274 285 E HA -0.078 4.272 4.350 0.000 0.000 0.194 285 E C 1.952 178.550 176.600 -0.005 0.000 0.996 285 E CA 0.694 57.101 56.400 0.011 0.000 0.840 285 E CB -0.007 29.770 29.700 0.127 0.000 0.772 285 E HN 0.612 nan 8.360 nan 0.000 0.491 286 E N 0.694 120.866 120.200 -0.047 0.000 2.385 286 E HA -0.083 4.267 4.350 0.000 0.000 0.194 286 E C 1.629 178.208 176.600 -0.035 0.000 1.013 286 E CA -0.011 56.364 56.400 -0.042 0.000 0.866 286 E CB 0.163 29.822 29.700 -0.067 0.000 0.832 286 E HN 0.212 nan 8.360 nan 0.000 0.500 287 E N 0.955 121.133 120.200 -0.036 0.000 2.331 287 E HA -0.183 4.167 4.350 0.000 0.000 0.199 287 E C 1.123 177.712 176.600 -0.018 0.000 1.008 287 E CA 0.901 57.284 56.400 -0.028 0.000 0.843 287 E CB 0.250 29.933 29.700 -0.029 0.000 0.761 287 E HN 0.239 nan 8.360 nan 0.000 0.507 288 N N -0.162 118.530 118.700 -0.013 0.000 2.830 288 N HA 0.074 4.814 4.740 0.000 0.000 0.232 288 N C 0.546 176.051 175.510 -0.008 0.000 1.062 288 N CA 0.504 53.550 53.050 -0.008 0.000 1.204 288 N CB -0.568 37.917 38.487 -0.003 0.000 1.589 288 N HN -0.050 nan 8.380 nan 0.000 0.604 289 L N 0.000 121.220 121.223 -0.004 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 289 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502