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 2qkk_1_F DATA FIRST_RESID 133 DATA SEQUENCE GSHMGDFVVV YTDGCCSSNX RRRPRAGIGV YWGPGHPLNV GIRLPGRQTN DATA SEQUENCE QRAEIHAACK AIEQAKTQNI NKLVLYTNSM FTINGITNWV QGWKKNGWKT DATA SEQUENCE SAGKEVINKE DFVALERLTQ GMDIQWMHVP GHSGFIGNEE ADRLAREGAK DATA SEQUENCE QSE 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 133 G HA2 0.000 nan 3.960 nan 0.000 0.244 133 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 133 G C 0.000 174.653 174.900 -0.412 0.000 0.946 133 G CA 0.000 44.966 45.100 -0.223 0.000 0.502 134 S N -0.608 114.944 115.700 -0.248 0.000 1.749 134 S HA -0.239 4.230 4.470 -0.001 0.000 0.537 134 S C 0.820 175.384 174.600 -0.061 0.000 0.914 134 S CA 3.077 61.185 58.200 -0.153 0.000 3.383 134 S CB -1.545 61.569 63.200 -0.144 0.000 2.354 134 S HN 2.247 nan 8.310 nan 0.000 0.592 135 H N -2.024 117.059 119.070 0.021 0.000 4.628 135 H HA -0.025 4.531 4.556 -0.001 0.000 0.289 135 H C 1.108 176.456 175.328 0.033 0.000 0.627 135 H CA -0.081 55.983 56.048 0.027 0.000 0.785 135 H CB -0.689 29.091 29.762 0.031 0.000 1.033 135 H HN 0.876 nan 8.280 nan 0.000 0.319 136 M N 1.861 121.572 119.600 0.186 0.000 8.296 136 M HA -0.171 4.309 4.480 -0.001 0.000 0.380 136 M C 1.326 177.676 176.300 0.084 0.000 0.768 136 M CA 2.246 57.608 55.300 0.104 0.000 1.044 136 M CB -1.239 31.407 32.600 0.078 0.000 1.108 136 M HN 1.451 nan 8.290 nan 0.000 1.177 137 G N 0.693 109.545 108.800 0.087 0.000 3.071 137 G HA2 0.372 4.331 3.960 -0.001 0.000 0.620 137 G HA3 0.372 4.331 3.960 -0.001 0.000 0.620 137 G C -1.396 173.511 174.900 0.013 0.000 1.204 137 G CA -0.305 44.834 45.100 0.066 0.000 1.200 137 G HN 1.165 nan 8.290 nan 0.000 0.530 138 D N 0.845 121.265 120.400 0.033 0.000 2.602 138 D HA 0.708 5.347 4.640 -0.001 0.000 0.215 138 D C -0.380 176.001 176.300 0.134 0.000 1.148 138 D CA 0.226 54.200 54.000 -0.042 0.000 0.764 138 D CB 0.850 41.667 40.800 0.028 0.000 2.364 138 D HN 1.837 nan 8.370 nan 0.000 0.484 139 F N 0.586 120.535 119.950 -0.001 0.000 2.810 139 F HA 0.379 4.906 4.527 -0.000 0.000 0.334 139 F C -2.361 173.442 175.800 0.004 0.000 1.106 139 F CA -1.262 56.731 58.000 -0.011 0.000 0.849 139 F CB -0.109 38.869 39.000 -0.036 0.000 2.282 139 F HN 0.327 nan 8.300 nan 0.000 0.423 140 V N 2.688 122.738 119.914 0.226 0.000 2.604 140 V HA 0.862 4.981 4.120 -0.001 0.000 0.305 140 V C -0.973 175.252 176.094 0.218 0.000 1.043 140 V CA -0.633 61.758 62.300 0.151 0.000 0.888 140 V CB 1.696 33.615 31.823 0.160 0.000 0.995 140 V HN 0.995 nan 8.190 nan 0.000 0.429 141 V N 5.953 125.971 119.914 0.174 0.000 3.036 141 V HA 0.744 4.864 4.120 -0.001 0.000 0.308 141 V C 0.037 176.068 176.094 -0.105 0.000 1.070 141 V CA -0.256 62.097 62.300 0.088 0.000 1.056 141 V CB 1.571 33.516 31.823 0.204 0.000 1.084 141 V HN 0.909 nan 8.190 nan 0.000 0.471 142 V N 2.135 121.881 119.914 -0.281 0.000 2.903 142 V HA 0.412 4.531 4.120 -0.001 0.000 0.289 142 V C -2.058 173.798 176.094 -0.397 0.000 1.355 142 V CA -0.532 61.457 62.300 -0.519 0.000 0.953 142 V CB 2.019 33.233 31.823 -1.016 0.000 1.102 142 V HN 0.736 nan 8.190 nan 0.000 0.435 143 Y N 4.039 124.216 120.300 -0.206 0.000 2.331 143 Y HA 0.701 5.250 4.550 -0.001 0.000 0.338 143 Y C 0.841 176.706 175.900 -0.058 0.000 0.992 143 Y CA -0.119 57.970 58.100 -0.018 0.000 1.121 143 Y CB 2.156 40.677 38.460 0.101 0.000 1.184 143 Y HN 0.736 nan 8.280 nan 0.000 0.469 144 T N -0.618 113.989 114.554 0.088 0.000 2.942 144 T HA 0.736 5.086 4.350 -0.001 0.000 0.289 144 T C -1.316 173.450 174.700 0.111 0.000 1.044 144 T CA -0.782 61.360 62.100 0.070 0.000 1.023 144 T CB 2.431 71.326 68.868 0.044 0.000 1.123 144 T HN 0.610 nan 8.240 nan 0.000 0.512 145 D N -1.028 119.430 120.400 0.098 0.000 2.687 145 D HA 0.479 5.119 4.640 -0.001 0.000 0.213 145 D C -0.895 175.454 176.300 0.081 0.000 1.218 145 D CA -0.329 53.726 54.000 0.093 0.000 0.768 145 D CB 1.126 41.977 40.800 0.084 0.000 1.855 145 D HN 1.020 nan 8.370 nan 0.000 0.508 146 G N 1.659 110.507 108.800 0.080 0.000 2.644 146 G HA2 0.560 4.519 3.960 -0.001 0.000 0.300 146 G HA3 0.560 4.519 3.960 -0.001 0.000 0.300 146 G C 0.337 175.271 174.900 0.056 0.000 1.395 146 G CA -0.519 44.623 45.100 0.070 0.000 0.964 146 G HN 0.849 nan 8.290 nan 0.000 0.511 147 C N -0.021 119.306 119.300 0.044 0.000 2.352 147 C HA 0.929 5.389 4.460 -0.001 0.000 0.387 147 C C 0.337 175.343 174.990 0.027 0.000 1.294 147 C CA -1.383 57.656 59.018 0.035 0.000 2.137 147 C CB 1.088 28.846 27.740 0.030 0.000 2.146 147 C HN 1.232 nan 8.230 nan 0.000 0.559 148 C N 1.703 121.016 119.300 0.021 0.000 3.252 148 C HA 0.667 5.127 4.460 -0.001 0.000 0.447 148 C C -0.671 174.325 174.990 0.011 0.000 0.926 148 C CA 0.738 59.764 59.018 0.013 0.000 1.211 148 C CB 0.075 27.822 27.740 0.011 0.000 1.616 148 C HN 1.603 nan 8.230 nan 0.000 0.626 149 S N 2.754 118.459 115.700 0.008 0.000 2.669 149 S HA 0.802 5.272 4.470 -0.001 0.000 0.266 149 S C -0.108 174.495 174.600 0.005 0.000 1.149 149 S CA 0.746 58.950 58.200 0.007 0.000 0.842 149 S CB 1.345 64.551 63.200 0.011 0.000 1.160 149 S HN 2.294 nan 8.310 nan 0.000 0.487 150 S N 0.228 115.931 115.700 0.005 0.000 3.765 150 S HA -0.066 4.403 4.470 -0.001 0.000 0.144 150 S C -0.043 174.559 174.600 0.003 0.000 1.018 150 S CA 0.710 58.913 58.200 0.004 0.000 0.953 150 S CB -1.808 61.393 63.200 0.002 0.000 0.856 150 S HN 0.824 nan 8.310 nan 0.000 0.721 154 R N 1.269 121.769 120.500 -0.000 0.000 3.541 154 R HA 0.000 4.340 4.340 -0.001 0.000 0.198 154 R C 0.293 176.592 176.300 -0.001 0.000 1.537 154 R CA 1.277 57.376 56.100 -0.001 0.000 1.042 154 R CB -0.446 29.853 30.300 -0.002 0.000 1.183 154 R HN 0.686 nan 8.270 nan 0.000 0.584 155 R N 3.516 124.016 120.500 -0.001 0.000 2.881 155 R HA 0.204 4.544 4.340 -0.001 0.000 0.331 155 R C -2.377 173.922 176.300 -0.001 0.000 1.207 155 R CA -1.094 55.005 56.100 -0.001 0.000 1.265 155 R CB -0.138 30.162 30.300 -0.001 0.000 1.351 155 R HN 0.458 nan 8.270 nan 0.000 0.613 156 P HA -0.047 nan 4.420 nan 0.000 0.260 156 P C -0.880 176.419 177.300 -0.002 0.000 1.172 156 P CA 0.484 63.583 63.100 -0.001 0.000 0.760 156 P CB 0.394 32.092 31.700 -0.003 0.000 0.773 157 R N 2.236 122.736 120.500 0.000 0.000 2.513 157 R HA 0.804 5.144 4.340 -0.001 0.000 0.301 157 R C -0.881 175.421 176.300 0.003 0.000 0.968 157 R CA -1.128 54.972 56.100 0.000 0.000 0.872 157 R CB 1.657 31.958 30.300 0.001 0.000 1.177 157 R HN 0.360 nan 8.270 nan 0.000 0.444 158 A N 1.937 124.757 122.820 0.001 0.000 2.312 158 A HA 0.850 5.170 4.320 -0.001 0.000 0.328 158 A C -0.250 177.340 177.584 0.010 0.000 1.158 158 A CA -0.570 51.471 52.037 0.006 0.000 0.821 158 A CB 1.618 20.620 19.000 0.003 0.000 1.170 158 A HN 0.874 nan 8.150 nan 0.000 0.490 159 G N 0.379 109.191 108.800 0.020 0.000 2.574 159 G HA2 0.603 4.563 3.960 -0.001 0.000 0.299 159 G HA3 0.603 4.563 3.960 -0.001 0.000 0.299 159 G C -0.958 173.966 174.900 0.040 0.000 1.298 159 G CA -0.503 44.612 45.100 0.026 0.000 0.952 159 G HN 0.524 nan 8.290 nan 0.000 0.477 160 I N 0.105 120.704 120.570 0.048 0.000 2.693 160 I HA 0.779 4.949 4.170 -0.001 0.000 0.303 160 I C 0.404 176.564 176.117 0.071 0.000 1.025 160 I CA -0.824 60.517 61.300 0.068 0.000 1.086 160 I CB 1.610 39.658 38.000 0.080 0.000 1.268 160 I HN 0.706 nan 8.210 nan 0.000 0.440 161 G N 3.304 112.152 108.800 0.080 0.000 2.753 161 G HA2 0.583 4.543 3.960 -0.001 0.000 0.295 161 G HA3 0.583 4.543 3.960 -0.001 0.000 0.295 161 G C -1.746 173.211 174.900 0.096 0.000 1.437 161 G CA -0.315 44.835 45.100 0.084 0.000 1.094 161 G HN 0.297 nan 8.290 nan 0.000 0.540 162 V N 2.432 122.423 119.914 0.128 0.000 2.443 162 V HA 0.413 4.532 4.120 -0.001 0.000 0.293 162 V C -1.044 175.135 176.094 0.143 0.000 1.021 162 V CA -0.824 61.527 62.300 0.085 0.000 0.848 162 V CB 1.417 33.331 31.823 0.151 0.000 0.998 162 V HN 0.758 nan 8.190 nan 0.000 0.424 163 Y N 3.211 123.435 120.300 -0.127 0.000 2.331 163 Y HA 0.339 4.889 4.550 -0.001 0.000 0.338 163 Y C -0.015 175.772 175.900 -0.189 0.000 0.976 163 Y CA -0.688 57.385 58.100 -0.046 0.000 1.137 163 Y CB 1.507 39.971 38.460 0.007 0.000 1.172 163 Y HN 0.798 nan 8.280 nan 0.000 0.478 164 W N 3.537 124.731 121.300 -0.176 0.000 3.103 164 W HA 0.481 5.141 4.660 -0.001 0.000 0.325 164 W C 0.487 176.651 176.519 -0.590 0.000 1.170 164 W CA 0.595 57.685 57.345 -0.425 0.000 1.712 164 W CB 1.004 30.010 29.460 -0.758 0.000 1.068 164 W HN 0.841 nan 8.180 nan 0.000 0.592 165 G N 0.474 108.758 108.800 -0.859 0.000 2.375 165 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.663 165 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.663 165 G C -2.914 171.937 174.900 -0.083 0.000 1.391 165 G CA -1.554 43.113 45.100 -0.722 0.000 0.949 165 G HN -0.318 nan 8.290 nan 0.000 0.646 166 P HA 0.152 nan 4.420 nan 0.000 0.257 166 P C 1.392 178.811 177.300 0.198 0.000 1.153 166 P CA 2.040 65.285 63.100 0.242 0.000 0.762 166 P CB 0.203 31.985 31.700 0.138 0.000 0.743 167 G N 1.765 110.692 108.800 0.212 0.000 2.216 167 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.269 167 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.269 167 G C 0.589 175.578 174.900 0.149 0.000 0.981 167 G CA 0.511 45.699 45.100 0.147 0.000 0.658 167 G HN 0.905 nan 8.290 nan 0.000 0.539 168 H N 1.718 120.856 119.070 0.113 0.000 3.038 168 H HA 0.085 4.641 4.556 -0.001 0.000 0.338 168 H C -0.658 174.706 175.328 0.060 0.000 1.041 168 H CA -0.045 56.047 56.048 0.074 0.000 1.394 168 H CB 0.922 30.748 29.762 0.107 0.000 1.357 168 H HN 0.114 nan 8.280 nan 0.000 0.600 169 P HA -0.137 nan 4.420 nan 0.000 0.217 169 P C 1.451 178.785 177.300 0.057 0.000 1.150 169 P CA 0.643 63.678 63.100 -0.108 0.000 0.832 169 P CB 0.352 31.885 31.700 -0.278 0.000 0.787 170 L N -1.410 119.927 121.223 0.190 0.000 2.599 170 L HA 0.080 4.420 4.340 -0.001 0.000 0.230 170 L C 0.323 177.346 176.870 0.256 0.000 1.141 170 L CA 0.629 55.455 54.840 -0.023 0.000 0.877 170 L CB -1.747 39.892 42.059 -0.702 0.000 1.009 170 L HN 0.006 nan 8.230 nan 0.000 0.447 171 N N 0.314 119.275 118.700 0.435 0.000 2.492 171 N HA 0.210 4.950 4.740 -0.001 0.000 0.262 171 N C -0.119 175.577 175.510 0.310 0.000 1.202 171 N CA 0.216 53.565 53.050 0.498 0.000 0.926 171 N CB 1.629 40.382 38.487 0.444 0.000 1.078 171 N HN -0.168 nan 8.380 nan 0.000 0.454 172 V N -0.701 119.384 119.914 0.285 0.000 3.001 172 V HA 0.857 4.977 4.120 -0.001 0.000 0.314 172 V C 0.674 176.851 176.094 0.138 0.000 1.099 172 V CA -0.983 61.431 62.300 0.189 0.000 0.989 172 V CB 2.230 34.170 31.823 0.194 0.000 1.040 172 V HN 0.720 nan 8.190 nan 0.000 0.434 173 G N 2.447 111.307 108.800 0.099 0.000 4.379 173 G HA2 0.477 4.437 3.960 -0.001 0.000 0.243 173 G HA3 0.477 4.437 3.960 -0.001 0.000 0.243 173 G C -0.524 174.410 174.900 0.057 0.000 1.009 173 G CA -0.230 44.912 45.100 0.070 0.000 0.646 173 G HN 0.743 nan 8.290 nan 0.000 0.475 174 I N -2.381 118.225 120.570 0.061 0.000 3.514 174 I HA 0.800 4.969 4.170 -0.001 0.000 0.300 174 I C 0.034 176.172 176.117 0.035 0.000 1.194 174 I CA -1.577 59.750 61.300 0.046 0.000 0.968 174 I CB 1.426 39.456 38.000 0.050 0.000 1.418 174 I HN 0.124 nan 8.210 nan 0.000 0.614 175 R N 1.564 122.078 120.500 0.023 0.000 2.460 175 R HA 0.501 4.841 4.340 -0.001 0.000 0.303 175 R C -1.094 175.205 176.300 -0.000 0.000 0.968 175 R CA -0.810 55.297 56.100 0.013 0.000 0.889 175 R CB 1.572 31.876 30.300 0.007 0.000 1.123 175 R HN 0.694 nan 8.270 nan 0.000 0.455 176 L N 6.989 128.207 121.223 -0.008 0.000 2.477 176 L HA 0.300 4.639 4.340 -0.001 0.000 0.272 176 L C -2.187 174.645 176.870 -0.064 0.000 1.157 176 L CA -1.042 53.773 54.840 -0.043 0.000 0.889 176 L CB 0.527 42.563 42.059 -0.037 0.000 1.158 176 L HN 0.622 nan 8.230 nan 0.000 0.473 177 P HA 0.483 nan 4.420 nan 0.000 0.281 177 P C -0.050 177.185 177.300 -0.108 0.000 1.264 177 P CA 0.230 63.280 63.100 -0.083 0.000 0.824 177 P CB 1.364 33.020 31.700 -0.073 0.000 1.092 178 G N 0.661 109.419 108.800 -0.070 0.000 2.632 178 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.224 178 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.224 178 G C -0.443 174.430 174.900 -0.045 0.000 1.341 178 G CA -0.545 44.519 45.100 -0.060 0.000 0.880 178 G HN 0.775 nan 8.290 nan 0.000 0.566 179 R N 0.037 120.518 120.500 -0.032 0.000 2.494 179 R HA 0.141 4.481 4.340 -0.001 0.000 0.291 179 R C 0.191 176.479 176.300 -0.020 0.000 0.953 179 R CA 0.568 56.657 56.100 -0.018 0.000 1.098 179 R CB 0.083 30.380 30.300 -0.006 0.000 0.911 179 R HN 0.468 nan 8.270 nan 0.000 0.407 180 Q N 2.441 122.232 119.800 -0.015 0.000 2.472 180 Q HA 0.115 4.454 4.340 -0.001 0.000 0.227 180 Q C -0.838 175.159 176.000 -0.006 0.000 1.156 180 Q CA 0.175 55.971 55.803 -0.012 0.000 0.924 180 Q CB 1.119 29.851 28.738 -0.010 0.000 1.354 180 Q HN 0.617 nan 8.270 nan 0.000 0.525 181 T N -0.773 113.780 114.554 -0.002 0.000 2.916 181 T HA 0.295 4.644 4.350 -0.001 0.000 0.298 181 T C 1.011 175.713 174.700 0.003 0.000 1.031 181 T CA -0.786 61.312 62.100 -0.004 0.000 0.993 181 T CB 0.982 69.844 68.868 -0.009 0.000 1.045 181 T HN 0.474 nan 8.240 nan 0.000 0.454 182 N N 2.915 121.613 118.700 -0.003 0.000 2.018 182 N HA -0.285 4.455 4.740 -0.001 0.000 0.196 182 N C 1.438 176.953 175.510 0.009 0.000 1.043 182 N CA 1.875 54.929 53.050 0.007 0.000 0.856 182 N CB -0.755 37.731 38.487 -0.000 0.000 1.042 182 N HN 0.666 nan 8.380 nan 0.000 0.423 183 Q N 1.171 120.947 119.800 -0.039 0.000 2.029 183 Q HA -0.195 4.144 4.340 -0.001 0.000 0.209 183 Q C 2.447 178.465 176.000 0.029 0.000 0.999 183 Q CA 2.841 58.598 55.803 -0.076 0.000 0.857 183 Q CB -0.386 28.184 28.738 -0.279 0.000 0.926 183 Q HN 0.780 nan 8.270 nan 0.000 0.415 184 R N -0.839 119.689 120.500 0.047 0.000 2.092 184 R HA 0.057 4.396 4.340 -0.001 0.000 0.231 184 R C 2.188 178.583 176.300 0.160 0.000 1.119 184 R CA 1.280 57.450 56.100 0.117 0.000 0.970 184 R CB -0.796 29.596 30.300 0.153 0.000 0.864 184 R HN 0.184 nan 8.270 nan 0.000 0.440 185 A N 1.441 124.323 122.820 0.103 0.000 1.917 185 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 185 A C 2.117 179.770 177.584 0.115 0.000 1.182 185 A CA 1.969 54.063 52.037 0.096 0.000 0.633 185 A CB -0.546 18.486 19.000 0.054 0.000 0.819 185 A HN 0.532 nan 8.150 nan 0.000 0.448 186 E N 0.023 120.283 120.200 0.100 0.000 2.047 186 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 186 E C 1.877 178.542 176.600 0.108 0.000 0.987 186 E CA 1.324 57.789 56.400 0.109 0.000 0.799 186 E CB -0.344 29.426 29.700 0.117 0.000 0.752 186 E HN 0.711 nan 8.360 nan 0.000 0.449 187 I N -0.603 120.003 120.570 0.060 0.000 2.202 187 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 187 I C 1.913 178.016 176.117 -0.024 0.000 1.091 187 I CA 1.622 62.891 61.300 -0.052 0.000 1.368 187 I CB -0.443 37.367 38.000 -0.317 0.000 1.058 187 I HN 0.173 nan 8.210 nan 0.000 0.410 188 H N 1.295 120.370 119.070 0.008 0.000 2.457 188 H HA -0.091 4.465 4.556 -0.001 0.000 0.297 188 H C 2.348 177.714 175.328 0.063 0.000 1.092 188 H CA 1.486 57.554 56.048 0.034 0.000 1.309 188 H CB -0.030 29.747 29.762 0.026 0.000 1.382 188 H HN 0.604 nan 8.280 nan 0.000 0.535 189 A N 0.905 123.829 122.820 0.174 0.000 1.902 189 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 189 A C 2.655 180.312 177.584 0.122 0.000 1.181 189 A CA 1.487 53.606 52.037 0.137 0.000 0.623 189 A CB -0.595 18.476 19.000 0.118 0.000 0.818 189 A HN 0.416 nan 8.150 nan 0.000 0.443 190 A N -1.455 121.450 122.820 0.142 0.000 2.066 190 A HA -0.023 4.297 4.320 -0.001 0.000 0.218 190 A C 2.184 179.854 177.584 0.144 0.000 1.157 190 A CA 1.300 53.431 52.037 0.157 0.000 0.670 190 A CB -1.017 18.211 19.000 0.380 0.000 0.804 190 A HN 0.572 nan 8.150 nan 0.000 0.453 191 C N -0.657 118.723 119.300 0.134 0.000 2.442 191 C HA -0.060 4.400 4.460 -0.001 0.000 0.279 191 C C 2.641 177.709 174.990 0.130 0.000 1.237 191 C CA 1.546 60.636 59.018 0.120 0.000 1.722 191 C CB -0.752 27.041 27.740 0.089 0.000 2.056 191 C HN 0.687 nan 8.230 nan 0.000 0.469 192 K N 1.459 121.945 120.400 0.143 0.000 2.218 192 K HA -0.120 4.199 4.320 -0.001 0.000 0.205 192 K C 1.799 178.511 176.600 0.186 0.000 1.046 192 K CA 1.768 58.148 56.287 0.156 0.000 0.933 192 K CB -0.382 32.211 32.500 0.155 0.000 0.728 192 K HN 0.463 nan 8.250 nan 0.000 0.454 193 A N 0.705 123.615 122.820 0.150 0.000 1.840 193 A HA -0.052 4.267 4.320 -0.001 0.000 0.214 193 A C 2.115 179.832 177.584 0.223 0.000 1.198 193 A CA 1.506 53.645 52.037 0.169 0.000 0.608 193 A CB -0.759 18.196 19.000 -0.075 0.000 0.839 193 A HN 0.470 nan 8.150 nan 0.000 0.443 194 I N -0.624 120.011 120.570 0.108 0.000 2.361 194 I HA -0.161 4.009 4.170 -0.001 0.000 0.251 194 I C 1.912 178.105 176.117 0.128 0.000 1.133 194 I CA 2.441 63.803 61.300 0.102 0.000 1.413 194 I CB -0.620 37.413 38.000 0.056 0.000 1.073 194 I HN 0.525 nan 8.210 nan 0.000 0.424 195 E N 0.604 120.883 120.200 0.132 0.000 2.058 195 E HA -0.296 4.054 4.350 -0.001 0.000 0.194 195 E C 2.197 178.866 176.600 0.114 0.000 0.997 195 E CA 1.751 58.219 56.400 0.115 0.000 0.801 195 E CB -0.189 29.581 29.700 0.116 0.000 0.746 195 E HN 0.744 nan 8.360 nan 0.000 0.450 196 Q N -0.213 119.684 119.800 0.161 0.000 2.079 196 Q HA -0.138 4.202 4.340 -0.001 0.000 0.200 196 Q C 2.270 178.308 176.000 0.064 0.000 0.974 196 Q CA 1.118 56.989 55.803 0.115 0.000 0.840 196 Q CB -0.162 28.690 28.738 0.189 0.000 0.898 196 Q HN 0.339 nan 8.270 nan 0.000 0.430 197 A N 1.797 124.715 122.820 0.162 0.000 1.908 197 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 197 A C 2.025 179.644 177.584 0.059 0.000 1.181 197 A CA 1.383 53.496 52.037 0.127 0.000 0.627 197 A CB -0.280 18.830 19.000 0.184 0.000 0.818 197 A HN 0.101 nan 8.150 nan 0.000 0.445 198 K N -0.676 119.761 120.400 0.062 0.000 2.009 198 K HA -0.116 4.204 4.320 -0.001 0.000 0.210 198 K C 1.775 178.389 176.600 0.023 0.000 1.049 198 K CA 1.725 58.037 56.287 0.042 0.000 0.929 198 K CB -1.295 31.234 32.500 0.049 0.000 0.714 198 K HN 0.412 nan 8.250 nan 0.000 0.440 199 T N 2.089 116.654 114.554 0.018 0.000 3.118 199 T HA -0.094 4.256 4.350 -0.001 0.000 0.269 199 T C 0.453 175.138 174.700 -0.024 0.000 1.166 199 T CA 0.884 62.983 62.100 -0.002 0.000 1.073 199 T CB -0.087 68.778 68.868 -0.005 0.000 0.884 199 T HN 0.259 nan 8.240 nan 0.000 0.550 200 Q N 0.601 120.388 119.800 -0.022 0.000 2.706 200 Q HA 0.180 4.520 4.340 -0.001 0.000 0.335 200 Q C -0.548 175.444 176.000 -0.014 0.000 0.796 200 Q CA -0.396 55.386 55.803 -0.035 0.000 1.046 200 Q CB 0.149 28.840 28.738 -0.077 0.000 1.448 200 Q HN 0.188 nan 8.270 nan 0.000 0.385 201 N N 2.128 120.826 118.700 -0.003 0.000 2.990 201 N HA -0.198 4.541 4.740 -0.001 0.000 0.290 201 N C -0.720 174.796 175.510 0.011 0.000 1.036 201 N CA 0.803 53.857 53.050 0.006 0.000 0.874 201 N CB -0.255 38.233 38.487 0.003 0.000 0.921 201 N HN 0.478 nan 8.380 nan 0.000 0.613 202 I N 1.137 121.719 120.570 0.020 0.000 2.447 202 I HA 0.273 4.443 4.170 -0.001 0.000 0.287 202 I C 0.277 176.418 176.117 0.040 0.000 1.023 202 I CA -0.789 60.531 61.300 0.032 0.000 1.083 202 I CB 1.631 39.657 38.000 0.044 0.000 1.245 202 I HN 0.242 nan 8.210 nan 0.000 0.434 203 N N 7.652 126.374 118.700 0.036 0.000 2.499 203 N HA 0.010 4.749 4.740 -0.001 0.000 0.182 203 N C -0.142 175.384 175.510 0.027 0.000 1.034 203 N CA 0.344 53.413 53.050 0.032 0.000 0.882 203 N CB -0.071 38.431 38.487 0.025 0.000 1.125 203 N HN 0.564 nan 8.380 nan 0.000 0.436 204 K N 1.777 122.199 120.400 0.037 0.000 2.253 204 K HA 0.495 4.815 4.320 -0.001 0.000 0.277 204 K C -0.317 176.322 176.600 0.064 0.000 1.053 204 K CA -0.727 55.580 56.287 0.033 0.000 0.892 204 K CB 1.261 33.788 32.500 0.046 0.000 1.102 204 K HN 0.378 nan 8.250 nan 0.000 0.469 205 L N -0.303 120.918 121.223 -0.004 0.000 2.359 205 L HA 0.687 5.027 4.340 -0.001 0.000 0.256 205 L C -1.340 175.424 176.870 -0.176 0.000 1.026 205 L CA -1.325 53.512 54.840 -0.005 0.000 0.828 205 L CB 2.019 44.072 42.059 -0.011 0.000 1.406 205 L HN 0.299 nan 8.230 nan 0.000 0.413 206 V N 2.443 122.244 119.914 -0.189 0.000 2.483 206 V HA 0.461 4.581 4.120 -0.001 0.000 0.295 206 V C -0.195 175.593 176.094 -0.509 0.000 1.035 206 V CA -0.383 61.670 62.300 -0.412 0.000 0.896 206 V CB 1.694 33.255 31.823 -0.438 0.000 0.986 206 V HN 0.608 nan 8.190 nan 0.000 0.447 207 L N 5.313 126.137 121.223 -0.664 0.000 2.319 207 L HA 0.550 4.889 4.340 -0.001 0.000 0.281 207 L C -1.374 175.160 176.870 -0.561 0.000 1.005 207 L CA -0.482 53.973 54.840 -0.643 0.000 0.828 207 L CB 1.185 42.723 42.059 -0.867 0.000 1.227 207 L HN 0.583 nan 8.230 nan 0.000 0.415 208 Y N 3.200 123.236 120.300 -0.439 0.000 2.320 208 Y HA 0.527 5.077 4.550 -0.001 0.000 0.334 208 Y C 0.546 176.349 175.900 -0.161 0.000 1.055 208 Y CA 0.029 57.909 58.100 -0.367 0.000 1.143 208 Y CB 2.022 40.013 38.460 -0.782 0.000 1.193 208 Y HN 0.508 nan 8.280 nan 0.000 0.477 209 T N 1.313 115.952 114.554 0.142 0.000 2.749 209 T HA 0.259 4.609 4.350 -0.001 0.000 0.310 209 T C -0.744 174.007 174.700 0.085 0.000 1.496 209 T CA -0.879 61.305 62.100 0.140 0.000 1.006 209 T CB 0.845 69.822 68.868 0.181 0.000 1.457 209 T HN 0.759 nan 8.240 nan 0.000 0.497 210 N N 0.957 119.691 118.700 0.058 0.000 2.235 210 N HA 0.154 4.894 4.740 -0.001 0.000 0.231 210 N C 0.016 175.630 175.510 0.174 0.000 1.177 210 N CA -0.415 52.591 53.050 -0.074 0.000 0.874 210 N CB 0.726 39.140 38.487 -0.121 0.000 1.097 210 N HN 0.522 nan 8.380 nan 0.000 0.518 211 S N 0.604 116.451 115.700 0.244 0.000 2.695 211 S HA 0.238 4.707 4.470 -0.001 0.000 0.275 211 S C 1.406 176.178 174.600 0.287 0.000 1.203 211 S CA -0.703 57.659 58.200 0.271 0.000 1.061 211 S CB 0.634 63.972 63.200 0.230 0.000 1.152 211 S HN 0.051 nan 8.310 nan 0.000 0.495 212 M N 1.917 121.677 119.600 0.267 0.000 2.116 212 M HA -0.153 4.326 4.480 -0.001 0.000 0.255 212 M C 1.503 177.821 176.300 0.030 0.000 1.075 212 M CA 1.665 56.969 55.300 0.006 0.000 1.087 212 M CB -1.139 31.370 32.600 -0.151 0.000 1.340 212 M HN 0.808 nan 8.290 nan 0.000 0.402 213 F N 1.053 121.037 119.950 0.057 0.000 2.015 213 F HA -0.311 4.216 4.527 -0.001 0.000 0.297 213 F C 2.457 178.300 175.800 0.073 0.000 1.141 213 F CA 2.569 60.648 58.000 0.133 0.000 1.192 213 F CB -0.987 38.148 39.000 0.225 0.000 0.957 213 F HN 0.124 nan 8.300 nan 0.000 0.491 214 T N 1.898 116.584 114.554 0.221 0.000 2.592 214 T HA -0.291 4.059 4.350 -0.001 0.000 0.267 214 T C 2.065 176.610 174.700 -0.258 0.000 1.060 214 T CA 2.451 64.557 62.100 0.009 0.000 1.167 214 T CB -0.689 68.203 68.868 0.040 0.000 0.863 214 T HN 0.287 nan 8.240 nan 0.000 0.431 215 I N 1.014 121.429 120.570 -0.257 0.000 2.052 215 I HA -0.285 3.885 4.170 -0.001 0.000 0.235 215 I C 2.451 178.197 176.117 -0.619 0.000 1.046 215 I CA 1.798 62.834 61.300 -0.439 0.000 1.308 215 I CB -0.634 37.267 38.000 -0.165 0.000 1.031 215 I HN 0.369 nan 8.210 nan 0.000 0.395 216 N N 0.269 118.564 118.700 -0.674 0.000 2.096 216 N HA -0.211 4.528 4.740 -0.001 0.000 0.195 216 N C 1.770 176.342 175.510 -1.564 0.000 1.017 216 N CA 1.291 53.653 53.050 -1.146 0.000 0.870 216 N CB -0.309 37.333 38.487 -1.409 0.000 1.024 216 N HN 0.512 nan 8.380 nan 0.000 0.434 217 G N 1.353 109.421 108.800 -1.220 0.000 2.575 217 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.215 217 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.215 217 G C 1.272 175.667 174.900 -0.841 0.000 1.262 217 G CA 0.433 44.906 45.100 -1.045 0.000 0.807 217 G HN 0.233 nan 8.290 nan 0.000 0.567 218 I N 2.116 122.451 120.570 -0.391 0.000 2.874 218 I HA -0.120 4.049 4.170 -0.001 0.000 0.271 218 I C 2.399 178.223 176.117 -0.488 0.000 1.263 218 I CA 2.111 63.184 61.300 -0.379 0.000 1.443 218 I CB -0.198 37.455 38.000 -0.578 0.000 1.100 218 I HN 0.370 nan 8.210 nan 0.000 0.480 219 T N -5.270 108.931 114.554 -0.589 0.000 2.975 219 T HA 0.289 4.638 4.350 -0.001 0.000 0.261 219 T C 1.182 175.616 174.700 -0.444 0.000 0.984 219 T CA 0.302 62.131 62.100 -0.451 0.000 0.911 219 T CB 0.034 68.658 68.868 -0.407 0.000 1.127 219 T HN 0.275 nan 8.240 nan 0.000 0.514 220 N N -0.820 117.514 118.700 -0.610 0.000 3.502 220 N HA 0.262 5.002 4.740 -0.001 0.000 0.226 220 N C 0.632 175.789 175.510 -0.589 0.000 1.133 220 N CA -0.042 52.696 53.050 -0.521 0.000 1.143 220 N CB -0.094 38.095 38.487 -0.496 0.000 1.346 220 N HN 0.104 nan 8.380 nan 0.000 0.720 221 W N 2.786 123.537 121.300 -0.915 0.000 2.336 221 W HA -0.109 4.551 4.660 -0.001 0.000 0.277 221 W C 1.816 176.921 176.519 -2.357 0.000 1.211 221 W CA 0.898 57.299 57.345 -1.573 0.000 1.187 221 W CB -1.821 26.696 29.460 -1.572 0.000 1.132 221 W HN 0.077 nan 8.180 nan 0.000 0.562 222 V N 0.206 119.301 119.914 -1.365 0.000 2.270 222 V HA -0.305 3.814 4.120 -0.001 0.000 0.245 222 V C 2.322 178.042 176.094 -0.624 0.000 1.043 222 V CA 2.295 64.050 62.300 -0.907 0.000 1.014 222 V CB -1.488 30.070 31.823 -0.442 0.000 0.645 222 V HN 0.309 nan 8.190 nan 0.000 0.447 223 Q N 1.773 121.289 119.800 -0.473 0.000 2.096 223 Q HA -0.081 4.258 4.340 -0.001 0.000 0.204 223 Q C 2.335 178.124 176.000 -0.352 0.000 0.982 223 Q CA 2.122 57.740 55.803 -0.308 0.000 0.850 223 Q CB -1.231 27.366 28.738 -0.235 0.000 0.901 223 Q HN 0.604 nan 8.270 nan 0.000 0.422 224 G N 1.266 109.768 108.800 -0.497 0.000 2.491 224 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.218 224 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.218 224 G C 0.906 175.575 174.900 -0.385 0.000 1.180 224 G CA 0.813 45.651 45.100 -0.438 0.000 0.774 224 G HN 0.437 nan 8.290 nan 0.000 0.562 225 W N 1.257 122.227 121.300 -0.549 0.000 2.364 225 W HA 0.055 4.715 4.660 -0.001 0.000 0.281 225 W C 2.332 178.363 176.519 -0.814 0.000 1.219 225 W CA 0.962 57.786 57.345 -0.869 0.000 1.220 225 W CB -0.476 27.983 29.460 -1.669 0.000 1.127 225 W HN 0.289 nan 8.180 nan 0.000 0.556 226 K N 0.567 120.773 120.400 -0.322 0.000 2.217 226 K HA -0.099 4.220 4.320 -0.001 0.000 0.202 226 K C 1.262 177.886 176.600 0.040 0.000 1.051 226 K CA 0.961 57.254 56.287 0.010 0.000 0.952 226 K CB -0.181 32.343 32.500 0.041 0.000 0.736 226 K HN 0.127 nan 8.250 nan 0.000 0.453 227 K N 0.930 121.307 120.400 -0.038 0.000 2.399 227 K HA 0.044 4.363 4.320 -0.001 0.000 0.204 227 K C 0.764 177.364 176.600 -0.000 0.000 1.023 227 K CA 0.010 56.289 56.287 -0.012 0.000 1.127 227 K CB 0.355 32.828 32.500 -0.044 0.000 0.856 227 K HN 0.113 nan 8.250 nan 0.000 0.514 228 N N -0.923 117.787 118.700 0.017 0.000 2.081 228 N HA 0.007 4.747 4.740 -0.001 0.000 0.230 228 N C 0.587 176.154 175.510 0.094 0.000 1.351 228 N CA 0.621 53.693 53.050 0.037 0.000 0.840 228 N CB 0.999 39.492 38.487 0.011 0.000 1.189 228 N HN 0.116 nan 8.380 nan 0.000 0.503 229 G N 0.428 109.328 108.800 0.168 0.000 2.136 229 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.242 229 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.242 229 G C -0.393 174.739 174.900 0.386 0.000 0.989 229 G CA -0.022 45.236 45.100 0.262 0.000 0.682 229 G HN 0.336 nan 8.290 nan 0.000 0.522 230 W N -0.840 120.515 121.300 0.091 0.000 5.721 230 W HA -0.153 4.506 4.660 -0.001 0.000 0.406 230 W C 0.620 177.094 176.519 -0.075 0.000 1.576 230 W CA 1.085 58.432 57.345 0.004 0.000 0.977 230 W CB -1.743 27.680 29.460 -0.062 0.000 2.771 230 W HN 0.557 nan 8.180 nan 0.000 1.435 231 K N -0.144 120.320 120.400 0.107 0.000 2.207 231 K HA 0.682 5.001 4.320 -0.001 0.000 0.255 231 K C 0.499 177.122 176.600 0.038 0.000 0.941 231 K CA -0.958 55.361 56.287 0.054 0.000 0.825 231 K CB 2.427 34.961 32.500 0.057 0.000 1.119 231 K HN -0.095 nan 8.250 nan 0.000 0.430 232 T N -0.344 114.209 114.554 -0.001 0.000 2.810 232 T HA 0.064 4.414 4.350 -0.001 0.000 0.277 232 T C 1.248 175.946 174.700 -0.004 0.000 0.973 232 T CA -0.385 61.717 62.100 0.004 0.000 0.949 232 T CB 0.849 69.698 68.868 -0.031 0.000 1.075 232 T HN 0.526 nan 8.240 nan 0.000 0.537 233 S N 0.846 116.526 115.700 -0.034 0.000 2.465 233 S HA -0.035 4.435 4.470 -0.001 0.000 0.241 233 S C 1.722 176.302 174.600 -0.033 0.000 1.000 233 S CA 0.978 59.149 58.200 -0.048 0.000 0.964 233 S CB -0.338 62.813 63.200 -0.081 0.000 0.763 233 S HN 0.715 nan 8.310 nan 0.000 0.512 234 A N 0.080 122.884 122.820 -0.027 0.000 2.345 234 A HA 0.545 4.865 4.320 -0.001 0.000 0.225 234 A C 1.598 179.175 177.584 -0.011 0.000 1.243 234 A CA 0.547 52.572 52.037 -0.020 0.000 0.875 234 A CB -0.675 18.313 19.000 -0.019 0.000 0.929 234 A HN 0.711 nan 8.150 nan 0.000 0.502 235 G N -0.147 108.648 108.800 -0.007 0.000 2.175 235 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.265 235 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.265 235 G C 0.299 175.202 174.900 0.004 0.000 0.979 235 G CA 0.954 46.055 45.100 0.002 0.000 0.663 235 G HN 0.603 nan 8.290 nan 0.000 0.533 236 K N 0.275 120.674 120.400 -0.003 0.000 2.098 236 K HA 0.399 4.718 4.320 -0.001 0.000 0.257 236 K C 0.319 176.916 176.600 -0.006 0.000 0.999 236 K CA -0.646 55.639 56.287 -0.004 0.000 0.924 236 K CB 1.098 33.593 32.500 -0.008 0.000 1.028 236 K HN 0.269 nan 8.250 nan 0.000 0.466 237 E N 2.027 122.227 120.200 -0.000 0.000 2.328 237 E HA -0.018 4.332 4.350 -0.001 0.000 0.265 237 E C -0.326 176.259 176.600 -0.025 0.000 1.057 237 E CA -0.299 56.103 56.400 0.004 0.000 0.916 237 E CB 0.712 30.416 29.700 0.006 0.000 0.993 237 E HN 0.354 nan 8.360 nan 0.000 0.446 238 V N 5.518 125.389 119.914 -0.073 0.000 2.539 238 V HA -0.091 4.029 4.120 -0.001 0.000 0.300 238 V C 1.294 177.364 176.094 -0.040 0.000 1.019 238 V CA 0.119 62.326 62.300 -0.154 0.000 1.160 238 V CB -0.045 31.443 31.823 -0.558 0.000 0.901 238 V HN 0.690 nan 8.190 nan 0.000 0.481 239 I N 3.340 123.912 120.570 0.003 0.000 2.264 239 I HA -0.133 4.036 4.170 -0.001 0.000 0.248 239 I C 1.069 177.232 176.117 0.077 0.000 1.111 239 I CA 1.752 63.074 61.300 0.037 0.000 1.382 239 I CB -0.739 37.287 38.000 0.043 0.000 1.060 239 I HN 0.728 nan 8.210 nan 0.000 0.418 240 N N 1.364 120.159 118.700 0.159 0.000 2.714 240 N HA 0.060 4.799 4.740 -0.001 0.000 0.298 240 N C 1.166 176.852 175.510 0.294 0.000 1.298 240 N CA -0.214 52.981 53.050 0.242 0.000 1.007 240 N CB 0.418 39.150 38.487 0.409 0.000 1.318 240 N HN 0.157 nan 8.380 nan 0.000 0.516 241 K N 1.584 122.052 120.400 0.114 0.000 1.963 241 K HA -0.150 4.169 4.320 -0.001 0.000 0.216 241 K C 1.625 178.117 176.600 -0.180 0.000 1.045 241 K CA 1.381 57.605 56.287 -0.105 0.000 0.954 241 K CB -0.275 32.035 32.500 -0.317 0.000 0.732 241 K HN 0.388 nan 8.250 nan 0.000 0.442 242 E N 0.680 120.785 120.200 -0.159 0.000 2.072 242 E HA -0.271 4.079 4.350 -0.001 0.000 0.218 242 E C 1.614 178.214 176.600 -0.001 0.000 1.051 242 E CA 2.389 58.734 56.400 -0.091 0.000 0.880 242 E CB -0.184 29.498 29.700 -0.029 0.000 0.783 242 E HN 0.330 nan 8.360 nan 0.000 0.473 243 D N -0.414 120.016 120.400 0.051 0.000 2.160 243 D HA -0.227 4.413 4.640 -0.001 0.000 0.189 243 D C 1.936 178.193 176.300 -0.072 0.000 1.003 243 D CA 1.562 55.538 54.000 -0.040 0.000 0.846 243 D CB -0.641 40.151 40.800 -0.013 0.000 0.949 243 D HN 0.246 nan 8.370 nan 0.000 0.446 244 F N 1.080 121.091 119.950 0.101 0.000 2.171 244 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 244 F C 2.547 178.477 175.800 0.217 0.000 1.090 244 F CA 0.458 58.581 58.000 0.205 0.000 1.293 244 F CB -0.561 38.705 39.000 0.443 0.000 1.013 244 F HN -0.193 nan 8.300 nan 0.000 0.486 245 V N 0.019 120.142 119.914 0.350 0.000 2.231 245 V HA -0.377 3.743 4.120 -0.001 0.000 0.248 245 V C 2.608 178.795 176.094 0.155 0.000 1.054 245 V CA 2.001 64.435 62.300 0.223 0.000 1.015 245 V CB -1.546 30.268 31.823 -0.015 0.000 0.638 245 V HN 0.364 nan 8.190 nan 0.000 0.444 246 A N -0.662 122.205 122.820 0.078 0.000 2.076 246 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 246 A C 2.108 179.727 177.584 0.058 0.000 1.160 246 A CA 2.092 54.160 52.037 0.053 0.000 0.653 246 A CB -0.481 18.535 19.000 0.027 0.000 0.801 246 A HN 0.491 nan 8.150 nan 0.000 0.455 247 L N -0.350 120.913 121.223 0.067 0.000 2.084 247 L HA 0.010 4.350 4.340 -0.001 0.000 0.202 247 L C 2.181 179.144 176.870 0.155 0.000 1.074 247 L CA 2.455 57.352 54.840 0.095 0.000 0.757 247 L CB -0.769 41.332 42.059 0.070 0.000 0.918 247 L HN 0.526 nan 8.230 nan 0.000 0.444 248 E N -0.515 119.797 120.200 0.186 0.000 2.086 248 E HA -0.359 3.990 4.350 -0.001 0.000 0.200 248 E C 2.326 179.009 176.600 0.138 0.000 1.012 248 E CA 1.384 57.887 56.400 0.172 0.000 0.812 248 E CB -0.121 29.696 29.700 0.195 0.000 0.743 248 E HN 0.270 nan 8.360 nan 0.000 0.453 249 R N 0.431 121.006 120.500 0.125 0.000 2.112 249 R HA -0.186 4.153 4.340 -0.001 0.000 0.242 249 R C 2.202 178.558 176.300 0.093 0.000 1.137 249 R CA 1.638 57.797 56.100 0.098 0.000 0.944 249 R CB -0.918 29.432 30.300 0.083 0.000 0.857 249 R HN 0.237 nan 8.270 nan 0.000 0.435 250 L N -0.126 121.159 121.223 0.102 0.000 2.141 250 L HA -0.062 4.278 4.340 -0.001 0.000 0.209 250 L C 2.237 179.172 176.870 0.108 0.000 1.094 250 L CA 2.054 56.954 54.840 0.100 0.000 0.763 250 L CB -0.938 41.184 42.059 0.106 0.000 0.908 250 L HN 0.226 nan 8.230 nan 0.000 0.437 251 T N -1.233 113.403 114.554 0.138 0.000 2.737 251 T HA -0.186 4.164 4.350 -0.001 0.000 0.269 251 T C 0.860 175.621 174.700 0.102 0.000 1.040 251 T CA 0.632 62.822 62.100 0.150 0.000 1.142 251 T CB -0.338 68.635 68.868 0.175 0.000 0.861 251 T HN 0.278 nan 8.240 nan 0.000 0.456 252 Q N 0.577 120.430 119.800 0.088 0.000 2.283 252 Q HA 0.246 4.586 4.340 -0.001 0.000 0.301 252 Q C 1.388 177.421 176.000 0.055 0.000 1.063 252 Q CA 0.962 56.805 55.803 0.066 0.000 0.952 252 Q CB -0.254 28.521 28.738 0.063 0.000 1.166 252 Q HN 0.641 nan 8.270 nan 0.000 0.381 253 G N 2.270 111.097 108.800 0.044 0.000 2.160 253 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.251 253 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.251 253 G C 0.012 174.933 174.900 0.034 0.000 1.008 253 G CA 0.522 45.643 45.100 0.036 0.000 0.724 253 G HN 0.471 nan 8.290 nan 0.000 0.514 254 M N -0.348 119.275 119.600 0.037 0.000 2.531 254 M HA 0.335 4.814 4.480 -0.001 0.000 0.286 254 M C -1.400 174.912 176.300 0.021 0.000 1.232 254 M CA -0.781 54.536 55.300 0.029 0.000 0.877 254 M CB 2.247 34.867 32.600 0.033 0.000 1.726 254 M HN 0.091 nan 8.290 nan 0.000 0.463 255 D N 3.443 123.844 120.400 0.001 0.000 2.505 255 D HA 0.423 5.063 4.640 -0.001 0.000 0.242 255 D C -0.959 175.303 176.300 -0.063 0.000 1.136 255 D CA -0.163 53.827 54.000 -0.017 0.000 0.954 255 D CB 0.384 41.174 40.800 -0.018 0.000 1.002 255 D HN 0.519 nan 8.370 nan 0.000 0.512 256 I N 1.471 121.998 120.570 -0.072 0.000 2.662 256 I HA 0.170 4.340 4.170 -0.001 0.000 0.291 256 I C 0.552 176.523 176.117 -0.243 0.000 1.046 256 I CA -0.403 60.758 61.300 -0.231 0.000 1.361 256 I CB 1.366 39.196 38.000 -0.283 0.000 1.429 256 I HN 0.195 nan 8.210 nan 0.000 0.558 257 Q N 4.906 124.456 119.800 -0.416 0.000 2.891 257 Q HA 0.240 4.579 4.340 -0.001 0.000 0.242 257 Q C -1.735 174.032 176.000 -0.389 0.000 0.959 257 Q CA -0.679 54.949 55.803 -0.293 0.000 0.707 257 Q CB 0.793 29.353 28.738 -0.297 0.000 1.283 257 Q HN 0.471 nan 8.270 nan 0.000 0.480 258 W N 3.143 124.325 121.300 -0.197 0.000 2.257 258 W HA 0.168 4.828 4.660 -0.000 0.000 0.337 258 W C 0.189 176.573 176.519 -0.225 0.000 1.321 258 W CA -0.105 57.122 57.345 -0.196 0.000 1.267 258 W CB 0.254 29.631 29.460 -0.138 0.000 1.187 258 W HN 0.411 nan 8.180 nan 0.000 0.565 259 M N 3.225 122.773 119.600 -0.087 0.000 2.142 259 M HA 0.186 4.666 4.480 -0.001 0.000 0.299 259 M C -0.825 175.523 176.300 0.080 0.000 0.960 259 M CA -1.037 54.177 55.300 -0.143 0.000 0.920 259 M CB 0.878 33.072 32.600 -0.677 0.000 1.541 259 M HN 0.444 nan 8.290 nan 0.000 0.429 260 H N 2.856 121.952 119.070 0.044 0.000 2.505 260 H HA 0.756 5.312 4.556 -0.001 0.000 0.351 260 H C -1.097 174.294 175.328 0.106 0.000 1.151 260 H CA -0.394 55.699 56.048 0.075 0.000 1.339 260 H CB 1.004 30.789 29.762 0.037 0.000 1.483 260 H HN 0.454 nan 8.280 nan 0.000 0.558 261 V N 2.928 122.473 119.914 -0.614 0.000 2.445 261 V HA 0.395 4.514 4.120 -0.001 0.000 0.283 261 V C -2.838 172.984 176.094 -0.454 0.000 1.014 261 V CA -2.232 59.863 62.300 -0.341 0.000 0.852 261 V CB 0.835 32.599 31.823 -0.098 0.000 1.021 261 V HN 0.723 nan 8.190 nan 0.000 0.435 262 P HA 0.011 nan 4.420 nan 0.000 0.264 262 P C 1.569 178.785 177.300 -0.141 0.000 1.156 262 P CA 1.696 64.731 63.100 -0.108 0.000 0.756 262 P CB 0.660 32.354 31.700 -0.009 0.000 0.764 263 G N 3.332 112.035 108.800 -0.162 0.000 2.960 263 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.269 263 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.269 263 G C -0.109 174.501 174.900 -0.483 0.000 1.073 263 G CA 1.214 46.095 45.100 -0.366 0.000 0.743 263 G HN 0.771 nan 8.290 nan 0.000 0.661 264 H N -1.085 117.982 119.070 -0.005 0.000 3.092 264 H HA 0.560 5.116 4.556 -0.001 0.000 0.308 264 H C -0.119 175.199 175.328 -0.016 0.000 1.047 264 H CA -0.056 55.987 56.048 -0.008 0.000 1.466 264 H CB 1.678 31.439 29.762 -0.001 0.000 1.597 264 H HN 0.649 nan 8.280 nan 0.000 0.512 265 S N 1.635 117.375 115.700 0.067 0.000 2.648 265 S HA 0.595 5.065 4.470 -0.001 0.000 0.266 265 S C 0.218 174.791 174.600 -0.045 0.000 1.046 265 S CA -0.214 57.994 58.200 0.014 0.000 0.913 265 S CB 0.644 63.845 63.200 0.001 0.000 1.179 265 S HN 1.387 nan 8.310 nan 0.000 0.476 266 G N 0.730 109.464 108.800 -0.111 0.000 2.964 266 G HA2 0.121 4.081 3.960 -0.001 0.000 0.229 266 G HA3 0.121 4.081 3.960 -0.001 0.000 0.229 266 G C -1.016 173.718 174.900 -0.276 0.000 1.395 266 G CA 0.088 45.027 45.100 -0.267 0.000 1.060 266 G HN 1.495 nan 8.290 nan 0.000 0.568 267 F N 0.216 120.115 119.950 -0.084 0.000 2.588 267 F HA 0.707 5.234 4.527 -0.001 0.000 0.314 267 F C 1.554 177.245 175.800 -0.182 0.000 1.069 267 F CA -0.875 57.055 58.000 -0.115 0.000 0.931 267 F CB 1.330 40.255 39.000 -0.124 0.000 1.260 267 F HN 0.370 nan 8.300 nan 0.000 0.465 268 I N 1.486 122.093 120.570 0.061 0.000 2.181 268 I HA -0.310 3.860 4.170 -0.001 0.000 0.247 268 I C 2.427 178.443 176.117 -0.168 0.000 1.081 268 I CA 1.942 63.215 61.300 -0.046 0.000 1.340 268 I CB -0.657 37.320 38.000 -0.038 0.000 1.036 268 I HN 0.894 nan 8.210 nan 0.000 0.417 269 G N 1.102 109.694 108.800 -0.347 0.000 2.606 269 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.223 269 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.223 269 G C 1.420 175.985 174.900 -0.558 0.000 1.106 269 G CA 1.455 46.159 45.100 -0.659 0.000 0.745 269 G HN 0.434 nan 8.290 nan 0.000 0.597 270 N N 0.304 118.794 118.700 -0.349 0.000 2.216 270 N HA -0.058 4.681 4.740 -0.001 0.000 0.183 270 N C 2.115 177.611 175.510 -0.024 0.000 1.017 270 N CA 1.316 54.373 53.050 0.012 0.000 0.861 270 N CB -0.193 38.355 38.487 0.101 0.000 0.986 270 N HN 0.454 nan 8.380 nan 0.000 0.428 271 E N 1.624 121.783 120.200 -0.068 0.000 2.106 271 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 271 E C 1.656 178.182 176.600 -0.124 0.000 0.984 271 E CA 0.986 57.349 56.400 -0.062 0.000 0.806 271 E CB 0.085 29.752 29.700 -0.056 0.000 0.750 271 E HN 0.190 nan 8.360 nan 0.000 0.458 272 E N 0.324 120.383 120.200 -0.235 0.000 2.038 272 E HA -0.249 4.101 4.350 -0.001 0.000 0.195 272 E C 2.080 178.492 176.600 -0.313 0.000 1.000 272 E CA 1.231 57.378 56.400 -0.422 0.000 0.803 272 E CB -0.567 28.525 29.700 -1.013 0.000 0.750 272 E HN 0.381 nan 8.360 nan 0.000 0.448 273 A N 2.091 124.792 122.820 -0.197 0.000 1.884 273 A HA -0.270 4.049 4.320 -0.001 0.000 0.219 273 A C 1.883 179.452 177.584 -0.025 0.000 1.197 273 A CA 2.261 54.277 52.037 -0.035 0.000 0.637 273 A CB -0.700 18.358 19.000 0.096 0.000 0.827 273 A HN 0.139 nan 8.150 nan 0.000 0.450 274 D N -0.534 119.855 120.400 -0.020 0.000 2.127 274 D HA -0.184 4.456 4.640 -0.001 0.000 0.190 274 D C 2.205 178.492 176.300 -0.022 0.000 1.000 274 D CA 1.464 55.462 54.000 -0.003 0.000 0.839 274 D CB -0.415 40.387 40.800 0.004 0.000 0.955 274 D HN 0.374 nan 8.370 nan 0.000 0.446 275 R N 0.127 120.594 120.500 -0.055 0.000 2.112 275 R HA -0.167 4.173 4.340 -0.001 0.000 0.242 275 R C 2.674 178.949 176.300 -0.040 0.000 1.137 275 R CA 0.874 56.941 56.100 -0.055 0.000 0.944 275 R CB -1.136 29.110 30.300 -0.089 0.000 0.857 275 R HN 0.282 nan 8.270 nan 0.000 0.435 276 L N 0.592 121.783 121.223 -0.053 0.000 2.042 276 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 276 L C 2.815 179.691 176.870 0.009 0.000 1.076 276 L CA 1.663 56.492 54.840 -0.019 0.000 0.749 276 L CB -0.695 41.357 42.059 -0.013 0.000 0.893 276 L HN 0.226 nan 8.230 nan 0.000 0.432 277 A N 0.803 123.631 122.820 0.014 0.000 1.859 277 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 277 A C 2.323 179.920 177.584 0.021 0.000 1.198 277 A CA 2.180 54.234 52.037 0.028 0.000 0.629 277 A CB -0.661 18.360 19.000 0.034 0.000 0.830 277 A HN 0.501 nan 8.150 nan 0.000 0.446 278 R N -0.724 119.784 120.500 0.013 0.000 2.237 278 R HA -0.031 4.308 4.340 -0.001 0.000 0.219 278 R C 1.272 177.577 176.300 0.008 0.000 1.080 278 R CA 1.135 57.242 56.100 0.011 0.000 0.995 278 R CB -0.388 29.916 30.300 0.007 0.000 0.875 278 R HN 0.471 nan 8.270 nan 0.000 0.462 279 E N 1.115 121.319 120.200 0.007 0.000 2.112 279 E HA -0.038 4.312 4.350 -0.001 0.000 0.190 279 E C 2.088 178.696 176.600 0.014 0.000 0.979 279 E CA 1.289 57.693 56.400 0.007 0.000 0.814 279 E CB -0.131 29.572 29.700 0.005 0.000 0.762 279 E HN 0.562 nan 8.360 nan 0.000 0.460 280 G N 0.852 109.663 108.800 0.020 0.000 2.484 280 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.218 280 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.218 280 G C 1.652 176.563 174.900 0.018 0.000 1.130 280 G CA 0.758 45.872 45.100 0.024 0.000 0.784 280 G HN 0.326 nan 8.290 nan 0.000 0.543 281 A N 1.116 123.945 122.820 0.015 0.000 1.969 281 A HA 0.058 4.378 4.320 -0.001 0.000 0.218 281 A C 2.236 179.825 177.584 0.008 0.000 1.169 281 A CA 1.483 53.526 52.037 0.011 0.000 0.635 281 A CB -0.207 18.799 19.000 0.011 0.000 0.810 281 A HN 0.368 nan 8.150 nan 0.000 0.445 282 K N 0.162 120.567 120.400 0.008 0.000 2.365 282 K HA -0.025 4.295 4.320 -0.001 0.000 0.199 282 K C 0.387 176.991 176.600 0.006 0.000 1.045 282 K CA 0.254 56.544 56.287 0.006 0.000 0.962 282 K CB -0.061 32.442 32.500 0.006 0.000 0.759 282 K HN 0.612 nan 8.250 nan 0.000 0.469 283 Q N 1.780 121.586 119.800 0.009 0.000 2.395 283 Q HA 0.007 4.347 4.340 -0.001 0.000 0.271 283 Q C -0.024 175.979 176.000 0.006 0.000 1.026 283 Q CA -0.108 55.700 55.803 0.009 0.000 0.900 283 Q CB 0.766 29.512 28.738 0.012 0.000 1.266 283 Q HN 0.174 nan 8.270 nan 0.000 0.430 284 S N 1.642 117.344 115.700 0.005 0.000 2.576 284 S HA 0.118 4.588 4.470 -0.001 0.000 0.276 284 S C 0.229 174.830 174.600 0.001 0.000 1.339 284 S CA -0.848 57.353 58.200 0.002 0.000 1.039 284 S CB 1.235 64.436 63.200 0.002 0.000 0.902 284 S HN 0.479 nan 8.310 nan 0.000 0.516 285 E N 0.000 120.199 120.200 -0.002 0.000 2.725 285 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 285 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 285 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 285 E HN 0.000 nan 8.360 nan 0.000 0.440