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 2qkb_1_B DATA FIRST_RESID 134 DATA SEQUENCE SHXGDFVVVY TDGCCSSNXR RRPRAGIGVY WGPGHPLNVG IRLPGRQTNQ DATA SEQUENCE RAEIHAACKA IEQAKTQNIN KLVLYTNSXF TINGITNWVQ GWKKNGWKTS DATA SEQUENCE AGKEVINKED FVALERLTQG XDIQWXHVPG HSGFIGNEEA DRLAREGAKQ DATA SEQUENCE S 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 134 S HA 0.000 nan 4.470 nan 0.000 0.327 134 S C 0.000 174.558 174.600 -0.070 0.000 1.055 134 S CA 0.000 58.261 58.200 0.102 0.000 1.107 134 S CB 0.000 63.228 63.200 0.047 0.000 0.593 138 D N 0.085 120.565 120.400 0.134 0.000 2.333 138 D HA 0.187 4.827 4.640 -0.000 0.000 0.208 138 D C 0.521 176.852 176.300 0.051 0.000 0.984 138 D CA -0.090 53.941 54.000 0.052 0.000 0.873 138 D CB -0.170 40.602 40.800 -0.048 0.000 0.935 138 D HN 0.136 nan 8.370 nan 0.000 0.521 139 F N 1.504 121.477 119.950 0.038 0.000 2.543 139 F HA 0.136 4.663 4.527 -0.000 0.000 0.375 139 F C 0.918 176.734 175.800 0.027 0.000 1.075 139 F CA -0.610 57.394 58.000 0.006 0.000 1.225 139 F CB 1.020 40.000 39.000 -0.034 0.000 1.099 139 F HN -0.199 nan 8.300 nan 0.000 0.561 140 V N 5.564 125.573 119.914 0.160 0.000 2.617 140 V HA 0.607 4.727 4.120 -0.000 0.000 0.298 140 V C -0.637 175.453 176.094 -0.006 0.000 1.048 140 V CA -0.629 61.694 62.300 0.039 0.000 0.964 140 V CB 1.681 33.493 31.823 -0.018 0.000 1.004 140 V HN 0.416 nan 8.190 nan 0.000 0.466 141 V N 6.028 125.892 119.914 -0.083 0.000 2.509 141 V HA 0.575 4.695 4.120 -0.000 0.000 0.284 141 V C 0.115 176.038 176.094 -0.285 0.000 1.047 141 V CA -0.051 62.165 62.300 -0.139 0.000 0.952 141 V CB 1.337 33.134 31.823 -0.043 0.000 0.988 141 V HN 0.869 nan 8.190 nan 0.000 0.469 142 V N 5.642 125.268 119.914 -0.479 0.000 2.971 142 V HA 0.601 4.721 4.120 -0.000 0.000 0.309 142 V C -1.765 173.951 176.094 -0.630 0.000 1.130 142 V CA -0.559 61.306 62.300 -0.724 0.000 0.964 142 V CB 2.440 33.551 31.823 -1.186 0.000 1.029 142 V HN 0.756 nan 8.190 nan 0.000 0.427 143 Y N 3.235 123.368 120.300 -0.278 0.000 2.352 143 Y HA 0.725 5.275 4.550 -0.001 0.000 0.339 143 Y C 0.603 176.448 175.900 -0.091 0.000 0.992 143 Y CA -0.314 57.747 58.100 -0.066 0.000 1.100 143 Y CB 2.241 40.722 38.460 0.035 0.000 1.192 143 Y HN 0.737 nan 8.280 nan 0.000 0.458 144 T N -0.771 113.842 114.554 0.099 0.000 2.906 144 T HA 0.754 5.104 4.350 -0.000 0.000 0.295 144 T C -1.495 173.283 174.700 0.130 0.000 1.075 144 T CA -0.658 61.488 62.100 0.078 0.000 1.005 144 T CB 2.573 71.464 68.868 0.039 0.000 1.136 144 T HN 0.540 nan 8.240 nan 0.000 0.498 145 D N -1.021 119.449 120.400 0.116 0.000 2.685 145 D HA 0.604 5.244 4.640 -0.000 0.000 0.236 145 D C -0.430 175.932 176.300 0.104 0.000 1.233 145 D CA -0.083 53.987 54.000 0.117 0.000 0.760 145 D CB 1.674 42.535 40.800 0.102 0.000 1.410 145 D HN 0.997 nan 8.370 nan 0.000 0.439 146 G N -0.394 108.468 108.800 0.103 0.000 2.685 146 G HA2 0.761 4.721 3.960 -0.000 0.000 0.298 146 G HA3 0.761 4.721 3.960 -0.000 0.000 0.298 146 G C -0.615 174.329 174.900 0.073 0.000 1.277 146 G CA -0.272 44.882 45.100 0.090 0.000 0.986 146 G HN 1.226 nan 8.290 nan 0.000 0.487 147 C N -2.703 116.632 119.300 0.058 0.000 3.307 147 C HA 0.820 5.279 4.460 -0.000 0.000 0.333 147 C C -0.922 174.089 174.990 0.034 0.000 1.291 147 C CA -1.299 57.746 59.018 0.045 0.000 1.273 147 C CB 1.069 28.833 27.740 0.039 0.000 1.580 147 C HN 1.383 nan 8.230 nan 0.000 0.481 148 C N 3.472 122.788 119.300 0.026 0.000 3.029 148 C HA 0.716 5.176 4.460 -0.000 0.000 0.396 148 C C -0.161 174.837 174.990 0.012 0.000 1.072 148 C CA 0.531 59.559 59.018 0.017 0.000 1.269 148 C CB 0.359 28.107 27.740 0.013 0.000 1.684 148 C HN 1.699 nan 8.230 nan 0.000 0.510 149 S N 3.952 119.658 115.700 0.011 0.000 2.578 149 S HA 0.808 5.277 4.470 -0.000 0.000 0.283 149 S C 0.589 175.191 174.600 0.004 0.000 1.195 149 S CA 0.385 58.590 58.200 0.008 0.000 1.050 149 S CB 1.689 64.894 63.200 0.009 0.000 1.012 149 S HN 1.708 nan 8.310 nan 0.000 0.511 150 S N 0.410 116.112 115.700 0.003 0.000 2.044 150 S HA -0.205 4.265 4.470 -0.000 0.000 0.248 150 S C 0.550 175.149 174.600 -0.003 0.000 1.146 150 S CA 0.991 59.191 58.200 -0.000 0.000 1.370 150 S CB -2.327 60.873 63.200 -0.001 0.000 1.698 150 S HN 1.106 nan 8.310 nan 0.000 0.578 154 R N 2.282 122.780 120.500 -0.004 0.000 2.015 154 R HA 0.255 4.595 4.340 -0.000 0.000 0.212 154 R C 1.028 177.326 176.300 -0.004 0.000 1.304 154 R CA 0.650 56.748 56.100 -0.004 0.000 1.040 154 R CB -0.182 30.117 30.300 -0.003 0.000 0.915 154 R HN 0.213 nan 8.270 nan 0.000 0.465 155 R N 1.100 121.598 120.500 -0.003 0.000 2.816 155 R HA 0.414 4.754 4.340 -0.000 0.000 0.382 155 R C -2.216 174.082 176.300 -0.003 0.000 1.140 155 R CA -1.537 54.561 56.100 -0.003 0.000 1.050 155 R CB 0.420 30.719 30.300 -0.002 0.000 1.396 155 R HN 0.187 nan 8.270 nan 0.000 0.583 156 P HA -0.206 nan 4.420 nan 0.000 0.247 156 P C -0.840 176.458 177.300 -0.002 0.000 1.103 156 P CA 0.916 64.014 63.100 -0.004 0.000 0.797 156 P CB 0.266 31.962 31.700 -0.007 0.000 0.710 157 R N 2.630 123.131 120.500 0.001 0.000 2.338 157 R HA 0.631 4.970 4.340 -0.000 0.000 0.317 157 R C -0.031 176.273 176.300 0.007 0.000 0.968 157 R CA -0.651 55.451 56.100 0.003 0.000 0.849 157 R CB 1.753 32.056 30.300 0.005 0.000 1.128 157 R HN 0.454 nan 8.270 nan 0.000 0.448 158 A N 1.972 124.796 122.820 0.007 0.000 2.318 158 A HA 0.733 5.053 4.320 -0.000 0.000 0.324 158 A C -0.292 177.305 177.584 0.022 0.000 1.170 158 A CA -0.621 51.424 52.037 0.015 0.000 0.810 158 A CB 1.732 20.738 19.000 0.011 0.000 1.198 158 A HN 0.770 nan 8.150 nan 0.000 0.484 159 G N 0.505 109.324 108.800 0.033 0.000 2.453 159 G HA2 0.627 4.587 3.960 -0.000 0.000 0.323 159 G HA3 0.627 4.587 3.960 -0.000 0.000 0.323 159 G C -1.059 173.875 174.900 0.057 0.000 1.198 159 G CA -0.502 44.622 45.100 0.040 0.000 0.959 159 G HN 0.670 nan 8.290 nan 0.000 0.482 160 I N 0.698 121.306 120.570 0.064 0.000 2.499 160 I HA 0.595 4.765 4.170 -0.000 0.000 0.288 160 I C 0.159 176.326 176.117 0.082 0.000 1.048 160 I CA -0.671 60.678 61.300 0.082 0.000 1.062 160 I CB 2.550 40.607 38.000 0.096 0.000 1.238 160 I HN 0.659 nan 8.210 nan 0.000 0.426 161 G N 5.010 113.861 108.800 0.086 0.000 2.662 161 G HA2 0.622 4.581 3.960 -0.000 0.000 0.302 161 G HA3 0.622 4.581 3.960 -0.000 0.000 0.302 161 G C -1.662 173.294 174.900 0.094 0.000 1.389 161 G CA -0.554 44.600 45.100 0.089 0.000 0.998 161 G HN 0.489 nan 8.290 nan 0.000 0.502 162 V N 1.187 121.166 119.914 0.109 0.000 2.623 162 V HA 0.805 4.924 4.120 -0.000 0.000 0.304 162 V C -1.938 174.216 176.094 0.101 0.000 1.054 162 V CA -1.137 61.194 62.300 0.053 0.000 0.882 162 V CB 1.263 33.095 31.823 0.014 0.000 1.002 162 V HN 0.842 nan 8.190 nan 0.000 0.424 163 Y N 5.470 125.686 120.300 -0.139 0.000 2.341 163 Y HA 0.605 5.154 4.550 -0.000 0.000 0.338 163 Y C -0.279 175.474 175.900 -0.244 0.000 0.965 163 Y CA -0.570 57.482 58.100 -0.079 0.000 1.108 163 Y CB 2.241 40.691 38.460 -0.018 0.000 1.180 163 Y HN 0.839 nan 8.280 nan 0.000 0.458 164 W N 3.482 124.448 121.300 -0.557 0.000 2.993 164 W HA 0.558 5.218 4.660 -0.000 0.000 0.290 164 W C 0.572 176.684 176.519 -0.678 0.000 1.203 164 W CA 0.655 57.643 57.345 -0.595 0.000 1.582 164 W CB 1.008 29.893 29.460 -0.958 0.000 1.033 164 W HN 0.929 nan 8.180 nan 0.000 0.594 165 G N -0.852 107.278 108.800 -1.117 0.000 2.351 165 G HA2 0.033 3.992 3.960 -0.000 0.000 0.353 165 G HA3 0.033 3.992 3.960 -0.000 0.000 0.353 165 G C -3.076 171.668 174.900 -0.260 0.000 1.358 165 G CA -1.541 43.128 45.100 -0.719 0.000 0.995 165 G HN -0.423 nan 8.290 nan 0.000 0.611 166 P HA 0.304 nan 4.420 nan 0.000 0.255 166 P C 0.962 178.346 177.300 0.141 0.000 1.161 166 P CA 2.176 65.386 63.100 0.183 0.000 0.768 166 P CB 0.334 32.114 31.700 0.134 0.000 0.746 167 G N 2.513 111.414 108.800 0.167 0.000 2.372 167 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.297 167 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.297 167 G C -0.044 174.924 174.900 0.113 0.000 1.005 167 G CA -0.203 44.971 45.100 0.124 0.000 1.173 167 G HN 0.749 nan 8.290 nan 0.000 0.511 168 H N 1.243 120.344 119.070 0.052 0.000 2.458 168 H HA 0.384 4.940 4.556 -0.000 0.000 0.330 168 H C -1.009 174.331 175.328 0.020 0.000 1.111 168 H CA -1.588 54.468 56.048 0.014 0.000 1.245 168 H CB 2.152 31.926 29.762 0.020 0.000 1.456 168 H HN 0.125 nan 8.280 nan 0.000 0.488 169 P HA -0.121 nan 4.420 nan 0.000 0.225 169 P C 0.953 178.345 177.300 0.154 0.000 1.148 169 P CA 0.474 63.610 63.100 0.061 0.000 0.779 169 P CB 0.632 32.282 31.700 -0.083 0.000 0.780 170 L N -0.910 120.511 121.223 0.330 0.000 2.640 170 L HA 0.218 4.558 4.340 -0.000 0.000 0.230 170 L C 0.527 177.561 176.870 0.273 0.000 1.123 170 L CA -0.060 54.854 54.840 0.123 0.000 0.900 170 L CB -1.373 40.522 42.059 -0.273 0.000 1.146 170 L HN -0.144 nan 8.230 nan 0.000 0.484 171 N N 1.143 120.044 118.700 0.334 0.000 2.440 171 N HA 0.215 4.955 4.740 -0.000 0.000 0.265 171 N C -0.235 175.423 175.510 0.247 0.000 1.239 171 N CA 0.292 53.550 53.050 0.348 0.000 0.909 171 N CB 1.000 39.698 38.487 0.353 0.000 1.066 171 N HN 0.009 nan 8.380 nan 0.000 0.474 172 V N -1.008 119.041 119.914 0.225 0.000 2.925 172 V HA 0.945 5.065 4.120 -0.000 0.000 0.311 172 V C 0.196 176.368 176.094 0.131 0.000 1.104 172 V CA -1.124 61.271 62.300 0.159 0.000 0.954 172 V CB 1.858 33.769 31.823 0.147 0.000 1.022 172 V HN 0.510 nan 8.190 nan 0.000 0.427 173 G N 3.556 112.416 108.800 0.100 0.000 2.626 173 G HA2 0.795 4.755 3.960 -0.000 0.000 0.304 173 G HA3 0.795 4.755 3.960 -0.000 0.000 0.304 173 G C -0.912 174.029 174.900 0.069 0.000 1.385 173 G CA -0.512 44.636 45.100 0.079 0.000 0.957 173 G HN 1.604 nan 8.290 nan 0.000 0.504 174 I N -1.219 119.390 120.570 0.066 0.000 3.191 174 I HA 0.825 4.994 4.170 -0.000 0.000 0.313 174 I C -0.807 175.338 176.117 0.046 0.000 1.193 174 I CA -1.760 59.573 61.300 0.056 0.000 0.968 174 I CB 2.215 40.252 38.000 0.062 0.000 1.262 174 I HN 0.348 nan 8.210 nan 0.000 0.456 175 R N 2.257 122.778 120.500 0.035 0.000 2.340 175 R HA 0.449 4.789 4.340 -0.000 0.000 0.300 175 R C -0.978 175.332 176.300 0.017 0.000 1.069 175 R CA -0.473 55.642 56.100 0.024 0.000 0.984 175 R CB 0.770 31.080 30.300 0.015 0.000 1.003 175 R HN 0.697 nan 8.270 nan 0.000 0.459 176 L N 7.520 128.750 121.223 0.011 0.000 2.433 176 L HA 0.390 4.730 4.340 -0.000 0.000 0.275 176 L C -2.265 174.581 176.870 -0.040 0.000 1.128 176 L CA -1.410 53.424 54.840 -0.010 0.000 0.875 176 L CB 0.602 42.657 42.059 -0.005 0.000 1.171 176 L HN 0.646 nan 8.230 nan 0.000 0.463 177 P HA 0.498 nan 4.420 nan 0.000 0.278 177 P C -0.112 177.123 177.300 -0.109 0.000 1.238 177 P CA 0.449 63.505 63.100 -0.073 0.000 0.794 177 P CB 1.108 32.766 31.700 -0.070 0.000 0.955 178 G N 1.594 110.348 108.800 -0.076 0.000 2.681 178 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.220 178 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.220 178 G C -0.523 174.340 174.900 -0.061 0.000 1.353 178 G CA -0.740 44.314 45.100 -0.076 0.000 0.872 178 G HN 0.738 nan 8.290 nan 0.000 0.557 179 R N 0.801 121.268 120.500 -0.056 0.000 2.486 179 R HA 0.083 4.423 4.340 -0.000 0.000 0.303 179 R C 0.068 176.346 176.300 -0.036 0.000 0.958 179 R CA 0.446 56.523 56.100 -0.039 0.000 1.077 179 R CB 0.044 30.323 30.300 -0.034 0.000 0.921 179 R HN 0.461 nan 8.270 nan 0.000 0.406 180 Q N 3.803 123.588 119.800 -0.025 0.000 2.337 180 Q HA 0.151 4.491 4.340 -0.000 0.000 0.255 180 Q C -0.084 175.909 176.000 -0.012 0.000 0.997 180 Q CA -0.026 55.766 55.803 -0.017 0.000 0.925 180 Q CB 1.603 30.334 28.738 -0.012 0.000 1.212 180 Q HN 0.787 nan 8.270 nan 0.000 0.436 181 T N -1.563 112.987 114.554 -0.007 0.000 2.841 181 T HA 0.300 4.650 4.350 -0.000 0.000 0.296 181 T C 0.902 175.604 174.700 0.003 0.000 1.166 181 T CA -0.741 61.354 62.100 -0.009 0.000 1.007 181 T CB 0.901 69.756 68.868 -0.021 0.000 1.253 181 T HN 0.411 nan 8.240 nan 0.000 0.511 182 N N 0.651 119.347 118.700 -0.007 0.000 2.207 182 N HA -0.144 4.596 4.740 -0.000 0.000 0.182 182 N C 1.420 176.945 175.510 0.025 0.000 1.020 182 N CA 1.064 54.120 53.050 0.010 0.000 0.858 182 N CB -0.570 37.916 38.487 -0.001 0.000 0.991 182 N HN 0.585 nan 8.380 nan 0.000 0.427 183 Q N 0.867 120.652 119.800 -0.025 0.000 2.084 183 Q HA 0.010 4.350 4.340 -0.000 0.000 0.202 183 Q C 2.131 178.197 176.000 0.111 0.000 0.978 183 Q CA 1.022 56.828 55.803 0.004 0.000 0.844 183 Q CB -0.339 28.268 28.738 -0.218 0.000 0.898 183 Q HN 0.546 nan 8.270 nan 0.000 0.426 184 R N 0.209 120.761 120.500 0.087 0.000 2.092 184 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 184 R C 2.222 178.647 176.300 0.208 0.000 1.119 184 R CA 1.071 57.265 56.100 0.158 0.000 0.970 184 R CB -0.258 30.094 30.300 0.087 0.000 0.864 184 R HN 0.227 nan 8.270 nan 0.000 0.440 185 A N 1.290 124.186 122.820 0.125 0.000 1.898 185 A HA -0.133 4.186 4.320 -0.000 0.000 0.216 185 A C 1.886 179.558 177.584 0.146 0.000 1.181 185 A CA 1.070 53.184 52.037 0.128 0.000 0.620 185 A CB -0.164 18.886 19.000 0.082 0.000 0.819 185 A HN 0.145 nan 8.150 nan 0.000 0.442 186 E N 0.205 120.489 120.200 0.141 0.000 2.085 186 E HA -0.178 4.171 4.350 -0.000 0.000 0.194 186 E C 1.981 178.672 176.600 0.152 0.000 0.994 186 E CA 1.254 57.749 56.400 0.159 0.000 0.801 186 E CB -0.451 29.365 29.700 0.193 0.000 0.743 186 E HN 0.739 nan 8.360 nan 0.000 0.453 187 I N 0.278 120.914 120.570 0.110 0.000 2.202 187 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 187 I C 2.085 178.139 176.117 -0.105 0.000 1.091 187 I CA 1.190 62.470 61.300 -0.033 0.000 1.368 187 I CB -0.311 37.549 38.000 -0.234 0.000 1.058 187 I HN 0.096 nan 8.210 nan 0.000 0.410 188 H N 0.292 119.389 119.070 0.046 0.000 2.524 188 H HA 0.081 4.637 4.556 -0.001 0.000 0.282 188 H C 2.160 177.535 175.328 0.080 0.000 1.016 188 H CA 0.908 56.990 56.048 0.056 0.000 1.270 188 H CB -0.010 29.775 29.762 0.038 0.000 1.394 188 H HN 0.304 nan 8.280 nan 0.000 0.568 189 A N 0.718 123.629 122.820 0.151 0.000 1.898 189 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 189 A C 2.497 180.146 177.584 0.109 0.000 1.181 189 A CA 1.329 53.443 52.037 0.128 0.000 0.620 189 A CB -0.929 18.145 19.000 0.123 0.000 0.819 189 A HN 0.446 nan 8.150 nan 0.000 0.442 190 A N -0.866 122.033 122.820 0.130 0.000 1.902 190 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 190 A C 2.316 179.975 177.584 0.124 0.000 1.181 190 A CA 1.670 53.803 52.037 0.160 0.000 0.623 190 A CB -1.341 17.881 19.000 0.371 0.000 0.818 190 A HN 0.582 nan 8.150 nan 0.000 0.443 191 C N -0.721 118.633 119.300 0.090 0.000 2.413 191 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 191 C C 2.746 177.797 174.990 0.101 0.000 1.228 191 C CA 1.681 60.743 59.018 0.073 0.000 1.731 191 C CB -0.833 26.901 27.740 -0.011 0.000 2.042 191 C HN 0.715 nan 8.230 nan 0.000 0.468 192 K N 1.790 122.259 120.400 0.115 0.000 2.044 192 K HA -0.115 4.204 4.320 -0.000 0.000 0.210 192 K C 1.995 178.684 176.600 0.148 0.000 1.049 192 K CA 2.222 58.587 56.287 0.131 0.000 0.927 192 K CB -0.745 31.837 32.500 0.135 0.000 0.713 192 K HN 0.390 nan 8.250 nan 0.000 0.443 193 A N 0.482 123.371 122.820 0.115 0.000 1.933 193 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 193 A C 2.306 179.999 177.584 0.181 0.000 1.175 193 A CA 1.800 53.910 52.037 0.122 0.000 0.628 193 A CB -0.661 18.275 19.000 -0.107 0.000 0.814 193 A HN 0.381 nan 8.150 nan 0.000 0.444 194 I N -0.632 120.001 120.570 0.106 0.000 2.394 194 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 194 I C 2.396 178.586 176.117 0.122 0.000 1.136 194 I CA 1.272 62.634 61.300 0.104 0.000 1.425 194 I CB -0.379 37.671 38.000 0.083 0.000 1.079 194 I HN 0.419 nan 8.210 nan 0.000 0.425 195 E N 0.641 120.914 120.200 0.122 0.000 2.051 195 E HA -0.259 4.090 4.350 -0.000 0.000 0.192 195 E C 2.214 178.874 176.600 0.100 0.000 0.991 195 E CA 1.140 57.600 56.400 0.100 0.000 0.799 195 E CB -0.089 29.669 29.700 0.097 0.000 0.748 195 E HN 0.539 nan 8.360 nan 0.000 0.449 196 Q N 0.193 120.086 119.800 0.155 0.000 2.124 196 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 196 Q C 2.264 178.282 176.000 0.029 0.000 0.977 196 Q CA 1.241 57.112 55.803 0.113 0.000 0.850 196 Q CB -0.190 28.699 28.738 0.252 0.000 0.901 196 Q HN 0.241 nan 8.270 nan 0.000 0.429 197 A N 1.540 124.470 122.820 0.183 0.000 1.933 197 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 197 A C 1.913 179.511 177.584 0.023 0.000 1.175 197 A CA 1.506 53.620 52.037 0.129 0.000 0.628 197 A CB -0.281 18.856 19.000 0.228 0.000 0.814 197 A HN 0.177 nan 8.150 nan 0.000 0.444 198 K N -1.356 119.067 120.400 0.038 0.000 2.211 198 K HA -0.064 4.255 4.320 -0.000 0.000 0.203 198 K C 1.986 178.581 176.600 -0.007 0.000 1.050 198 K CA 1.365 57.662 56.287 0.017 0.000 0.945 198 K CB -0.252 32.267 32.500 0.032 0.000 0.732 198 K HN 0.410 nan 8.250 nan 0.000 0.451 199 T N 1.053 115.596 114.554 -0.018 0.000 2.915 199 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 199 T C 1.264 175.926 174.700 -0.064 0.000 1.071 199 T CA 1.193 63.271 62.100 -0.037 0.000 1.132 199 T CB 0.039 68.881 68.868 -0.043 0.000 0.878 199 T HN 0.255 nan 8.240 nan 0.000 0.479 200 Q N 0.580 120.326 119.800 -0.091 0.000 2.246 200 Q HA 0.215 4.555 4.340 -0.000 0.000 0.202 200 Q C 0.306 176.270 176.000 -0.059 0.000 0.883 200 Q CA -0.279 55.463 55.803 -0.101 0.000 0.952 200 Q CB 0.180 28.813 28.738 -0.175 0.000 1.078 200 Q HN 0.371 nan 8.270 nan 0.000 0.493 201 N N 0.935 119.612 118.700 -0.039 0.000 2.727 201 N HA -0.188 4.551 4.740 -0.000 0.000 0.249 201 N C -1.309 174.186 175.510 -0.025 0.000 1.048 201 N CA 0.443 53.477 53.050 -0.027 0.000 0.714 201 N CB -0.998 37.473 38.487 -0.026 0.000 0.959 201 N HN 0.319 nan 8.380 nan 0.000 0.544 202 I N 0.573 121.131 120.570 -0.019 0.000 2.359 202 I HA 0.209 4.379 4.170 -0.000 0.000 0.294 202 I C 1.263 177.369 176.117 -0.018 0.000 0.987 202 I CA -0.473 60.819 61.300 -0.012 0.000 1.225 202 I CB 1.356 39.369 38.000 0.021 0.000 1.366 202 I HN 0.378 nan 8.210 nan 0.000 0.466 203 N N 4.519 123.187 118.700 -0.053 0.000 2.145 203 N HA 0.086 4.825 4.740 -0.000 0.000 0.219 203 N C -0.130 175.308 175.510 -0.120 0.000 1.266 203 N CA -0.375 52.637 53.050 -0.063 0.000 0.902 203 N CB 0.909 39.359 38.487 -0.062 0.000 1.078 203 N HN 0.472 nan 8.380 nan 0.000 0.513 204 K N 1.399 121.679 120.400 -0.200 0.000 2.404 204 K HA 0.360 4.680 4.320 -0.000 0.000 0.257 204 K C -1.565 174.995 176.600 -0.067 0.000 1.026 204 K CA -0.513 55.524 56.287 -0.417 0.000 0.951 204 K CB 1.958 33.844 32.500 -1.024 0.000 1.203 204 K HN 0.018 nan 8.250 nan 0.000 0.446 205 L N 3.071 124.374 121.223 0.132 0.000 2.365 205 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 205 L C -1.193 175.694 176.870 0.028 0.000 1.000 205 L CA -0.815 54.080 54.840 0.092 0.000 0.819 205 L CB 2.061 44.091 42.059 -0.049 0.000 1.284 205 L HN 0.241 nan 8.230 nan 0.000 0.418 206 V N 5.982 125.821 119.914 -0.125 0.000 2.384 206 V HA 0.446 4.566 4.120 -0.000 0.000 0.287 206 V C -0.370 175.413 176.094 -0.518 0.000 1.020 206 V CA -0.492 61.581 62.300 -0.379 0.000 0.850 206 V CB 1.527 33.121 31.823 -0.382 0.000 0.987 206 V HN 0.640 nan 8.190 nan 0.000 0.436 207 L N 5.963 126.781 121.223 -0.675 0.000 2.305 207 L HA 0.599 4.938 4.340 -0.000 0.000 0.284 207 L C -1.394 175.148 176.870 -0.547 0.000 1.013 207 L CA -0.467 53.979 54.840 -0.657 0.000 0.819 207 L CB 1.256 42.750 42.059 -0.942 0.000 1.227 207 L HN 0.559 nan 8.230 nan 0.000 0.417 208 Y N 3.371 123.428 120.300 -0.405 0.000 2.328 208 Y HA 0.563 5.112 4.550 -0.001 0.000 0.337 208 Y C 0.440 176.315 175.900 -0.042 0.000 1.008 208 Y CA -0.141 57.818 58.100 -0.236 0.000 1.129 208 Y CB 2.062 40.250 38.460 -0.453 0.000 1.185 208 Y HN 0.499 nan 8.280 nan 0.000 0.476 209 T N 1.193 115.881 114.554 0.223 0.000 2.853 209 T HA 0.208 4.558 4.350 -0.000 0.000 0.311 209 T C -0.145 174.671 174.700 0.194 0.000 1.307 209 T CA -0.914 61.320 62.100 0.223 0.000 1.019 209 T CB 0.745 69.764 68.868 0.252 0.000 1.264 209 T HN 0.679 nan 8.240 nan 0.000 0.497 210 N N 1.535 120.331 118.700 0.161 0.000 2.336 210 N HA 0.215 4.955 4.740 -0.000 0.000 0.189 210 N C 0.610 176.324 175.510 0.340 0.000 1.113 210 N CA -0.286 52.828 53.050 0.107 0.000 0.858 210 N CB 0.422 38.937 38.487 0.046 0.000 0.970 210 N HN 0.338 nan 8.380 nan 0.000 0.471 214 T N 2.551 117.217 114.554 0.187 0.000 2.737 214 T HA -0.032 4.318 4.350 -0.000 0.000 0.265 214 T C 1.956 176.510 174.700 -0.243 0.000 1.038 214 T CA 2.207 64.364 62.100 0.095 0.000 1.144 214 T CB -0.327 68.633 68.868 0.153 0.000 0.866 214 T HN 0.309 nan 8.240 nan 0.000 0.434 215 I N 1.439 121.852 120.570 -0.261 0.000 2.208 215 I HA -0.210 3.959 4.170 -0.000 0.000 0.245 215 I C 2.312 178.031 176.117 -0.663 0.000 1.097 215 I CA 1.403 62.429 61.300 -0.457 0.000 1.363 215 I CB -0.455 37.446 38.000 -0.164 0.000 1.051 215 I HN 0.330 nan 8.210 nan 0.000 0.413 216 N N 0.343 118.584 118.700 -0.766 0.000 2.188 216 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 216 N C 1.997 176.578 175.510 -1.548 0.000 1.018 216 N CA 0.981 53.236 53.050 -1.324 0.000 0.858 216 N CB -0.235 37.136 38.487 -1.860 0.000 0.989 216 N HN 0.386 nan 8.380 nan 0.000 0.426 217 G N 1.169 109.260 108.800 -1.181 0.000 2.421 217 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 217 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 217 G C 1.434 175.733 174.900 -1.001 0.000 1.171 217 G CA 0.451 44.834 45.100 -1.194 0.000 0.775 217 G HN 0.175 nan 8.290 nan 0.000 0.543 218 I N 1.428 121.560 120.570 -0.730 0.000 2.617 218 I HA 0.012 4.182 4.170 -0.000 0.000 0.256 218 I C 2.823 178.594 176.117 -0.577 0.000 1.167 218 I CA 1.920 62.881 61.300 -0.565 0.000 1.469 218 I CB -0.096 37.538 38.000 -0.610 0.000 1.098 218 I HN 0.277 nan 8.210 nan 0.000 0.436 219 T N -2.191 111.957 114.554 -0.676 0.000 3.057 219 T HA 0.057 4.406 4.350 -0.000 0.000 0.254 219 T C 1.234 175.669 174.700 -0.442 0.000 1.094 219 T CA 0.732 62.539 62.100 -0.489 0.000 1.088 219 T CB -0.322 68.284 68.868 -0.438 0.000 0.934 219 T HN 0.588 nan 8.240 nan 0.000 0.497 220 N N -1.746 116.600 118.700 -0.591 0.000 1.863 220 N HA -0.006 4.734 4.740 -0.000 0.000 0.226 220 N C 0.466 175.666 175.510 -0.517 0.000 1.421 220 N CA -0.272 52.474 53.050 -0.507 0.000 0.746 220 N CB -0.213 38.019 38.487 -0.426 0.000 1.059 220 N HN 0.252 nan 8.380 nan 0.000 0.518 221 W N 2.351 123.151 121.300 -0.833 0.000 2.630 221 W HA 0.229 4.889 4.660 -0.000 0.000 0.271 221 W C 2.347 177.867 176.519 -1.665 0.000 1.244 221 W CA 0.785 57.355 57.345 -1.292 0.000 1.353 221 W CB -0.639 27.817 29.460 -1.672 0.000 1.080 221 W HN 0.047 nan 8.180 nan 0.000 0.594 222 V N -0.517 118.767 119.914 -1.051 0.000 2.688 222 V HA -0.276 3.843 4.120 -0.000 0.000 0.256 222 V C 1.874 177.630 176.094 -0.564 0.000 1.084 222 V CA 1.811 63.658 62.300 -0.754 0.000 1.103 222 V CB -1.126 30.490 31.823 -0.345 0.000 0.688 222 V HN 0.168 nan 8.190 nan 0.000 0.480 223 Q N 1.311 120.828 119.800 -0.471 0.000 2.050 223 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 223 Q C 2.433 178.240 176.000 -0.323 0.000 0.980 223 Q CA 2.029 57.642 55.803 -0.316 0.000 0.840 223 Q CB -0.619 27.968 28.738 -0.251 0.000 0.898 223 Q HN 0.755 nan 8.270 nan 0.000 0.424 224 G N -0.332 108.223 108.800 -0.408 0.000 2.403 224 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 224 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 224 G C 0.720 175.454 174.900 -0.276 0.000 1.154 224 G CA 0.288 45.200 45.100 -0.313 0.000 0.784 224 G HN 0.284 nan 8.290 nan 0.000 0.538 225 W N 1.249 122.233 121.300 -0.528 0.000 2.363 225 W HA 0.112 4.772 4.660 -0.000 0.000 0.296 225 W C 2.283 178.156 176.519 -1.076 0.000 1.212 225 W CA 0.695 57.523 57.345 -0.862 0.000 1.260 225 W CB -0.513 28.137 29.460 -1.350 0.000 1.131 225 W HN 0.257 nan 8.180 nan 0.000 0.530 226 K N 0.164 120.181 120.400 -0.638 0.000 2.439 226 K HA -0.082 4.238 4.320 -0.000 0.000 0.197 226 K C 1.838 178.380 176.600 -0.098 0.000 1.041 226 K CA 0.703 56.822 56.287 -0.280 0.000 0.970 226 K CB 0.060 32.510 32.500 -0.084 0.000 0.773 226 K HN -0.025 nan 8.250 nan 0.000 0.479 227 K N 0.613 120.935 120.400 -0.130 0.000 2.244 227 K HA -0.007 4.313 4.320 -0.000 0.000 0.200 227 K C 1.073 177.659 176.600 -0.025 0.000 1.052 227 K CA 0.836 57.087 56.287 -0.060 0.000 0.980 227 K CB 0.137 32.591 32.500 -0.076 0.000 0.838 227 K HN 0.210 nan 8.250 nan 0.000 0.481 228 N N -0.235 118.448 118.700 -0.028 0.000 2.273 228 N HA 0.075 4.815 4.740 -0.000 0.000 0.231 228 N C 0.621 176.164 175.510 0.055 0.000 1.134 228 N CA 0.441 53.500 53.050 0.015 0.000 0.856 228 N CB 0.535 39.033 38.487 0.019 0.000 1.068 228 N HN 0.163 nan 8.380 nan 0.000 0.510 229 G N -0.754 108.102 108.800 0.094 0.000 2.176 229 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.252 229 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.252 229 G C -0.331 174.759 174.900 0.316 0.000 1.024 229 G CA -0.091 45.132 45.100 0.204 0.000 0.755 229 G HN 0.431 nan 8.290 nan 0.000 0.507 230 W N -2.168 119.165 121.300 0.055 0.000 5.432 230 W HA -0.109 4.551 4.660 -0.001 0.000 0.413 230 W C 0.571 176.986 176.519 -0.174 0.000 1.618 230 W CA 0.857 58.171 57.345 -0.053 0.000 0.942 230 W CB -1.499 27.925 29.460 -0.059 0.000 2.830 230 W HN 0.427 nan 8.180 nan 0.000 1.362 231 K N 0.096 120.499 120.400 0.004 0.000 2.207 231 K HA 0.647 4.966 4.320 -0.000 0.000 0.255 231 K C 0.562 177.113 176.600 -0.081 0.000 0.941 231 K CA -0.703 55.563 56.287 -0.036 0.000 0.825 231 K CB 1.561 34.068 32.500 0.012 0.000 1.119 231 K HN -0.090 nan 8.250 nan 0.000 0.430 232 T N 0.045 114.532 114.554 -0.113 0.000 2.788 232 T HA 0.020 4.369 4.350 -0.000 0.000 0.287 232 T C 1.363 176.039 174.700 -0.039 0.000 1.007 232 T CA 0.295 62.337 62.100 -0.097 0.000 1.005 232 T CB 0.449 69.251 68.868 -0.110 0.000 1.012 232 T HN 0.704 nan 8.240 nan 0.000 0.530 233 S N 0.844 116.514 115.700 -0.051 0.000 2.447 233 S HA -0.009 4.461 4.470 -0.000 0.000 0.233 233 S C 1.755 176.335 174.600 -0.034 0.000 1.006 233 S CA 0.762 58.936 58.200 -0.044 0.000 0.957 233 S CB -0.294 62.867 63.200 -0.065 0.000 0.773 233 S HN 0.710 nan 8.310 nan 0.000 0.507 234 A N 0.477 123.274 122.820 -0.037 0.000 2.327 234 A HA 0.600 4.919 4.320 -0.000 0.000 0.228 234 A C 1.645 179.215 177.584 -0.024 0.000 1.275 234 A CA 0.302 52.322 52.037 -0.029 0.000 0.875 234 A CB -1.336 17.646 19.000 -0.030 0.000 0.925 234 A HN 1.475 nan 8.150 nan 0.000 0.493 235 G N -0.769 108.017 108.800 -0.023 0.000 2.155 235 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 235 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 235 G C 0.353 175.241 174.900 -0.020 0.000 0.983 235 G CA 1.041 46.131 45.100 -0.017 0.000 0.676 235 G HN 0.551 nan 8.290 nan 0.000 0.528 236 K N 0.514 120.894 120.400 -0.033 0.000 2.177 236 K HA 0.627 4.946 4.320 -0.000 0.000 0.238 236 K C 0.659 177.229 176.600 -0.051 0.000 1.015 236 K CA -0.597 55.669 56.287 -0.035 0.000 0.922 236 K CB 0.537 33.015 32.500 -0.036 0.000 1.127 236 K HN 0.347 nan 8.250 nan 0.000 0.469 237 E N 0.283 120.456 120.200 -0.045 0.000 2.338 237 E HA 0.118 4.467 4.350 -0.000 0.000 0.272 237 E C -0.624 175.919 176.600 -0.097 0.000 1.029 237 E CA -0.502 55.868 56.400 -0.051 0.000 0.872 237 E CB 1.007 30.689 29.700 -0.030 0.000 1.015 237 E HN 0.110 nan 8.360 nan 0.000 0.417 238 V N 5.566 125.388 119.914 -0.154 0.000 2.434 238 V HA -0.093 4.026 4.120 -0.000 0.000 0.281 238 V C 1.572 177.610 176.094 -0.092 0.000 1.005 238 V CA 0.529 62.676 62.300 -0.256 0.000 1.089 238 V CB -0.385 31.156 31.823 -0.470 0.000 0.978 238 V HN 0.716 nan 8.190 nan 0.000 0.474 239 I N 3.808 124.355 120.570 -0.039 0.000 2.226 239 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 239 I C 1.396 177.545 176.117 0.052 0.000 1.100 239 I CA 1.705 63.011 61.300 0.009 0.000 1.374 239 I CB -0.244 37.771 38.000 0.024 0.000 1.057 239 I HN 0.658 nan 8.210 nan 0.000 0.413 240 N N 0.748 119.541 118.700 0.155 0.000 2.322 240 N HA -0.008 4.732 4.740 -0.000 0.000 0.216 240 N C 1.380 176.999 175.510 0.181 0.000 1.144 240 N CA -0.113 53.044 53.050 0.179 0.000 0.830 240 N CB 0.122 38.781 38.487 0.287 0.000 1.034 240 N HN 0.226 nan 8.380 nan 0.000 0.484 241 K N 1.610 122.058 120.400 0.080 0.000 2.052 241 K HA -0.304 4.016 4.320 -0.000 0.000 0.215 241 K C 1.188 177.670 176.600 -0.196 0.000 1.053 241 K CA 1.627 57.833 56.287 -0.134 0.000 0.934 241 K CB 0.037 32.270 32.500 -0.445 0.000 0.717 241 K HN 0.326 nan 8.250 nan 0.000 0.450 242 E N 0.180 120.299 120.200 -0.134 0.000 2.070 242 E HA -0.214 4.135 4.350 -0.000 0.000 0.197 242 E C 1.823 178.427 176.600 0.007 0.000 1.004 242 E CA 1.733 58.086 56.400 -0.079 0.000 0.805 242 E CB -0.126 29.557 29.700 -0.029 0.000 0.744 242 E HN 0.482 nan 8.360 nan 0.000 0.451 243 D N 0.068 120.487 120.400 0.031 0.000 2.117 243 D HA -0.135 4.504 4.640 -0.000 0.000 0.198 243 D C 1.784 178.017 176.300 -0.111 0.000 0.982 243 D CA 0.942 54.922 54.000 -0.033 0.000 0.828 243 D CB -0.368 40.390 40.800 -0.070 0.000 0.967 243 D HN 0.140 nan 8.370 nan 0.000 0.464 244 F N 0.900 120.939 119.950 0.149 0.000 2.325 244 F HA -0.070 4.457 4.527 -0.001 0.000 0.299 244 F C 2.445 178.376 175.800 0.217 0.000 1.090 244 F CA 0.223 58.356 58.000 0.222 0.000 1.392 244 F CB -0.498 38.780 39.000 0.464 0.000 1.053 244 F HN -0.190 nan 8.300 nan 0.000 0.521 245 V N -0.481 119.609 119.914 0.293 0.000 2.453 245 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 245 V C 2.489 178.672 176.094 0.147 0.000 1.048 245 V CA 1.651 64.077 62.300 0.209 0.000 1.049 245 V CB -1.019 30.807 31.823 0.005 0.000 0.672 245 V HN 0.320 nan 8.190 nan 0.000 0.457 246 A N -0.326 122.551 122.820 0.096 0.000 1.897 246 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 246 A C 2.104 179.734 177.584 0.078 0.000 1.181 246 A CA 1.735 53.817 52.037 0.074 0.000 0.620 246 A CB -0.493 18.546 19.000 0.065 0.000 0.821 246 A HN 0.434 nan 8.150 nan 0.000 0.443 247 L N 0.275 121.539 121.223 0.069 0.000 2.046 247 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 247 L C 2.194 179.163 176.870 0.165 0.000 1.077 247 L CA 2.657 57.559 54.840 0.103 0.000 0.747 247 L CB -0.761 41.355 42.059 0.095 0.000 0.896 247 L HN 0.601 nan 8.230 nan 0.000 0.432 248 E N -0.432 119.885 120.200 0.195 0.000 2.118 248 E HA -0.318 4.032 4.350 -0.000 0.000 0.195 248 E C 2.406 179.091 176.600 0.142 0.000 0.992 248 E CA 1.319 57.824 56.400 0.175 0.000 0.804 248 E CB -0.179 29.644 29.700 0.205 0.000 0.741 248 E HN 0.527 nan 8.360 nan 0.000 0.458 249 R N -0.011 120.568 120.500 0.131 0.000 2.091 249 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 249 R C 2.071 178.428 176.300 0.096 0.000 1.136 249 R CA 1.276 57.438 56.100 0.104 0.000 0.959 249 R CB -0.206 30.150 30.300 0.092 0.000 0.856 249 R HN 0.204 nan 8.270 nan 0.000 0.437 250 L N 1.336 122.621 121.223 0.104 0.000 2.201 250 L HA -0.064 4.275 4.340 -0.000 0.000 0.212 250 L C 2.352 179.288 176.870 0.110 0.000 1.105 250 L CA 2.227 57.128 54.840 0.101 0.000 0.775 250 L CB -1.038 41.086 42.059 0.107 0.000 0.913 250 L HN 0.513 nan 8.230 nan 0.000 0.440 251 T N -2.568 112.066 114.554 0.134 0.000 3.113 251 T HA -0.066 4.284 4.350 -0.000 0.000 0.256 251 T C 0.886 175.647 174.700 0.102 0.000 1.131 251 T CA -0.314 61.872 62.100 0.143 0.000 1.074 251 T CB -0.511 68.476 68.868 0.199 0.000 0.944 251 T HN 0.506 nan 8.240 nan 0.000 0.516 252 Q N 1.489 121.341 119.800 0.085 0.000 2.274 252 Q HA 0.445 4.785 4.340 -0.000 0.000 0.280 252 Q C 0.738 176.769 176.000 0.052 0.000 1.047 252 Q CA 0.104 55.946 55.803 0.065 0.000 0.907 252 Q CB -0.260 28.513 28.738 0.059 0.000 1.171 252 Q HN 0.548 nan 8.270 nan 0.000 0.381 256 I N 2.601 123.241 120.570 0.117 0.000 2.406 256 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 256 I C 0.106 176.172 176.117 -0.086 0.000 0.999 256 I CA -0.755 60.527 61.300 -0.029 0.000 1.124 256 I CB 1.912 39.778 38.000 -0.223 0.000 1.289 256 I HN 0.091 nan 8.210 nan 0.000 0.441 257 Q N 5.093 124.755 119.800 -0.229 0.000 2.322 257 Q HA 0.244 4.583 4.340 -0.000 0.000 0.256 257 Q C -1.075 174.682 176.000 -0.405 0.000 0.960 257 Q CA -0.188 55.447 55.803 -0.279 0.000 0.934 257 Q CB 1.461 29.922 28.738 -0.461 0.000 1.200 257 Q HN 0.471 nan 8.270 nan 0.000 0.435 261 V N 7.555 127.300 119.914 -0.281 0.000 2.348 261 V HA 0.404 4.524 4.120 -0.000 0.000 0.270 261 V C -2.180 173.590 176.094 -0.540 0.000 1.037 261 V CA -1.318 60.913 62.300 -0.114 0.000 0.872 261 V CB 0.904 32.873 31.823 0.244 0.000 1.002 261 V HN 0.552 nan 8.190 nan 0.000 0.464 262 P HA 0.114 nan 4.420 nan 0.000 0.272 262 P C 1.276 178.478 177.300 -0.164 0.000 1.248 262 P CA 0.883 63.888 63.100 -0.160 0.000 0.799 262 P CB 0.454 32.129 31.700 -0.042 0.000 0.997 263 G N 0.454 109.194 108.800 -0.100 0.000 2.907 263 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.235 263 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.235 263 G C 0.158 174.828 174.900 -0.382 0.000 1.198 263 G CA 1.237 46.206 45.100 -0.218 0.000 0.766 263 G HN 0.723 nan 8.290 nan 0.000 0.763 264 H N -0.942 118.064 119.070 -0.106 0.000 2.856 264 H HA 0.592 5.148 4.556 -0.000 0.000 0.355 264 H C -0.280 174.925 175.328 -0.206 0.000 1.079 264 H CA -0.239 55.721 56.048 -0.145 0.000 1.240 264 H CB 1.888 31.595 29.762 -0.092 0.000 1.701 264 H HN 0.601 nan 8.280 nan 0.000 0.527 265 S N 0.484 116.087 115.700 -0.161 0.000 2.806 265 S HA 0.676 5.146 4.470 -0.000 0.000 0.306 265 S C 0.902 175.348 174.600 -0.258 0.000 1.167 265 S CA -0.310 57.676 58.200 -0.357 0.000 0.847 265 S CB 1.696 64.322 63.200 -0.958 0.000 1.216 265 S HN 0.565 nan 8.310 nan 0.000 0.532 266 G N 0.038 108.748 108.800 -0.150 0.000 2.587 266 G HA2 0.334 4.294 3.960 -0.000 0.000 0.197 266 G HA3 0.334 4.294 3.960 -0.000 0.000 0.197 266 G C -0.040 174.937 174.900 0.129 0.000 1.540 266 G CA -0.408 44.703 45.100 0.018 0.000 0.910 266 G HN 0.981 nan 8.290 nan 0.000 0.437 267 F N -0.938 118.947 119.950 -0.110 0.000 2.460 267 F HA -0.139 4.388 4.527 -0.000 0.000 0.328 267 F C 1.411 177.054 175.800 -0.263 0.000 1.081 267 F CA -0.259 57.629 58.000 -0.187 0.000 1.136 267 F CB -0.857 38.050 39.000 -0.155 0.000 1.527 267 F HN 0.233 nan 8.300 nan 0.000 0.806 268 I N 1.940 122.456 120.570 -0.091 0.000 2.530 268 I HA -0.113 4.057 4.170 -0.000 0.000 0.257 268 I C 2.136 178.029 176.117 -0.374 0.000 1.179 268 I CA 2.159 63.349 61.300 -0.183 0.000 1.440 268 I CB -0.503 37.413 38.000 -0.140 0.000 1.087 268 I HN 0.504 nan 8.210 nan 0.000 0.440 269 G N 0.486 108.934 108.800 -0.585 0.000 2.491 269 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.218 269 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.218 269 G C 1.645 176.066 174.900 -0.799 0.000 1.180 269 G CA 1.004 45.393 45.100 -1.184 0.000 0.774 269 G HN 0.539 nan 8.290 nan 0.000 0.562 270 N N 0.458 118.894 118.700 -0.441 0.000 2.120 270 N HA -0.101 4.638 4.740 -0.000 0.000 0.188 270 N C 2.191 177.644 175.510 -0.095 0.000 1.024 270 N CA 1.363 54.387 53.050 -0.043 0.000 0.852 270 N CB -0.078 38.490 38.487 0.134 0.000 1.003 270 N HN 0.450 nan 8.380 nan 0.000 0.424 271 E N 0.357 120.461 120.200 -0.160 0.000 2.077 271 E HA -0.137 4.212 4.350 -0.000 0.000 0.193 271 E C 1.884 178.356 176.600 -0.214 0.000 0.989 271 E CA 0.864 57.170 56.400 -0.157 0.000 0.800 271 E CB 0.108 29.709 29.700 -0.165 0.000 0.746 271 E HN 0.319 nan 8.360 nan 0.000 0.452 272 E N 0.295 120.267 120.200 -0.380 0.000 2.051 272 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 272 E C 2.120 178.534 176.600 -0.311 0.000 0.991 272 E CA 1.090 57.176 56.400 -0.525 0.000 0.799 272 E CB -0.321 28.593 29.700 -1.309 0.000 0.748 272 E HN 0.249 nan 8.360 nan 0.000 0.449 273 A N 1.949 124.641 122.820 -0.212 0.000 1.908 273 A HA -0.245 4.074 4.320 -0.000 0.000 0.218 273 A C 2.064 179.644 177.584 -0.007 0.000 1.181 273 A CA 2.000 54.029 52.037 -0.013 0.000 0.627 273 A CB -0.631 18.429 19.000 0.100 0.000 0.818 273 A HN 0.312 nan 8.150 nan 0.000 0.445 274 D N -0.500 119.885 120.400 -0.025 0.000 2.092 274 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 274 D C 2.166 178.456 176.300 -0.017 0.000 0.994 274 D CA 1.557 55.556 54.000 -0.002 0.000 0.828 274 D CB -0.284 40.515 40.800 -0.001 0.000 0.963 274 D HN 0.481 nan 8.370 nan 0.000 0.450 275 R N 0.016 120.484 120.500 -0.054 0.000 2.103 275 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 275 R C 2.516 178.804 176.300 -0.019 0.000 1.142 275 R CA 0.884 56.956 56.100 -0.047 0.000 0.960 275 R CB -0.227 30.025 30.300 -0.080 0.000 0.858 275 R HN 0.231 nan 8.270 nan 0.000 0.439 276 L N 0.454 121.670 121.223 -0.012 0.000 2.046 276 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 276 L C 2.647 179.539 176.870 0.037 0.000 1.077 276 L CA 1.963 56.819 54.840 0.027 0.000 0.747 276 L CB -1.590 40.504 42.059 0.059 0.000 0.896 276 L HN 0.334 nan 8.230 nan 0.000 0.432 277 A N -0.062 122.781 122.820 0.037 0.000 1.877 277 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 277 A C 2.402 180.006 177.584 0.033 0.000 1.186 277 A CA 1.411 53.475 52.037 0.044 0.000 0.620 277 A CB -0.482 18.549 19.000 0.051 0.000 0.822 277 A HN 0.323 nan 8.150 nan 0.000 0.443 278 R N -0.387 120.127 120.500 0.023 0.000 2.193 278 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 278 R C 2.028 178.338 176.300 0.017 0.000 1.110 278 R CA 1.401 57.512 56.100 0.018 0.000 0.988 278 R CB -0.196 30.110 30.300 0.011 0.000 0.871 278 R HN 0.690 nan 8.270 nan 0.000 0.458 279 E N -0.632 119.580 120.200 0.019 0.000 2.076 279 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 279 E C 1.949 178.564 176.600 0.026 0.000 0.979 279 E CA 0.985 57.398 56.400 0.020 0.000 0.807 279 E CB -0.016 29.698 29.700 0.023 0.000 0.761 279 E HN 0.459 nan 8.360 nan 0.000 0.454 280 G N 0.518 109.337 108.800 0.032 0.000 2.650 280 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.214 280 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.214 280 G C 1.494 176.411 174.900 0.028 0.000 1.136 280 G CA 0.533 45.654 45.100 0.035 0.000 0.789 280 G HN 0.277 nan 8.290 nan 0.000 0.536 281 A N 0.682 123.517 122.820 0.025 0.000 2.076 281 A HA 0.037 4.356 4.320 -0.000 0.000 0.220 281 A C 1.466 179.059 177.584 0.016 0.000 1.160 281 A CA 1.071 53.120 52.037 0.020 0.000 0.653 281 A CB -0.109 18.902 19.000 0.019 0.000 0.801 281 A HN 0.351 nan 8.150 nan 0.000 0.455 282 K N 0.142 120.552 120.400 0.015 0.000 2.527 282 K HA 0.379 4.698 4.320 -0.000 0.000 0.240 282 K C -0.969 175.638 176.600 0.013 0.000 0.989 282 K CA -0.375 55.919 56.287 0.012 0.000 0.985 282 K CB 0.437 32.943 32.500 0.010 0.000 1.221 282 K HN 0.563 nan 8.250 nan 0.000 0.458 283 Q N 0.583 120.390 119.800 0.012 0.000 1.731 283 Q HA 0.061 4.401 4.340 -0.000 0.000 0.160 283 Q C -0.959 175.046 176.000 0.010 0.000 0.733 283 Q CA -0.421 55.389 55.803 0.012 0.000 0.820 283 Q CB -0.639 28.109 28.738 0.016 0.000 1.275 283 Q HN 0.554 nan 8.270 nan 0.000 0.347 284 S N 0.000 115.704 115.700 0.006 0.000 2.498 284 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 284 S CA 0.000 58.202 58.200 0.003 0.000 1.107 284 S CB 0.000 63.202 63.200 0.003 0.000 0.593 284 S HN 0.000 nan 8.310 nan 0.000 0.517