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 1irj_1_A DATA FIRST_RESID 2 DATA SEQUENCE TCKMSQLERN IETIINTFHQ YSVKLGHPDT LNQGEFKELV RKDLQNFLKK DATA SEQUENCE ENKNEKVIEH IMEDLDTNAD KQLSFEEFIM LMARL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.007 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.870 68.868 0.004 0.000 0.612 3 C N 1.231 120.535 119.300 0.006 0.000 2.446 3 C HA -0.008 4.452 4.460 -0.001 0.000 0.279 3 C C 2.538 177.533 174.990 0.008 0.000 1.366 3 C CA 0.702 59.724 59.018 0.007 0.000 1.763 3 C CB -1.271 26.472 27.740 0.005 0.000 1.929 3 C HN 0.911 nan 8.230 nan 0.000 0.509 4 K N 0.546 120.950 120.400 0.007 0.000 2.439 4 K HA 0.019 4.338 4.320 -0.001 0.000 0.197 4 K C 0.734 177.339 176.600 0.010 0.000 1.041 4 K CA 0.638 56.930 56.287 0.008 0.000 0.970 4 K CB -0.198 32.306 32.500 0.007 0.000 0.773 4 K HN 0.432 nan 8.250 nan 0.000 0.479 5 M N 3.608 123.214 119.600 0.011 0.000 2.246 5 M HA -0.019 4.461 4.480 -0.001 0.000 0.350 5 M C 0.295 176.605 176.300 0.016 0.000 1.406 5 M CA 0.060 55.368 55.300 0.014 0.000 1.089 5 M CB 0.883 33.492 32.600 0.015 0.000 1.782 5 M HN 0.301 nan 8.290 nan 0.000 0.457 6 S N 3.561 119.271 115.700 0.018 0.000 2.606 6 S HA 0.078 4.548 4.470 -0.001 0.000 0.257 6 S C 0.862 175.476 174.600 0.023 0.000 1.327 6 S CA -0.570 57.642 58.200 0.019 0.000 0.984 6 S CB 0.854 64.065 63.200 0.020 0.000 0.941 6 S HN 0.690 nan 8.310 nan 0.000 0.576 7 Q N -0.373 119.441 119.800 0.024 0.000 2.123 7 Q HA 0.003 4.342 4.340 -0.001 0.000 0.199 7 Q C 1.997 178.018 176.000 0.036 0.000 0.966 7 Q CA 0.871 56.691 55.803 0.029 0.000 0.845 7 Q CB -0.900 27.855 28.738 0.028 0.000 0.907 7 Q HN 0.753 nan 8.270 nan 0.000 0.439 8 L N 1.446 122.690 121.223 0.034 0.000 2.017 8 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 8 L C 1.912 178.810 176.870 0.045 0.000 1.073 8 L CA 1.847 56.712 54.840 0.040 0.000 0.745 8 L CB -0.404 41.676 42.059 0.035 0.000 0.894 8 L HN 0.144 nan 8.230 nan 0.000 0.432 9 E N -0.956 119.266 120.200 0.038 0.000 2.077 9 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 9 E C 2.226 178.851 176.600 0.042 0.000 0.989 9 E CA 0.950 57.373 56.400 0.038 0.000 0.800 9 E CB -0.127 29.590 29.700 0.029 0.000 0.746 9 E HN 0.343 nan 8.360 nan 0.000 0.452 10 R N 0.820 121.343 120.500 0.038 0.000 2.081 10 R HA -0.034 4.306 4.340 -0.001 0.000 0.235 10 R C 1.839 178.171 176.300 0.053 0.000 1.131 10 R CA 0.820 56.943 56.100 0.039 0.000 0.960 10 R CB -0.674 29.645 30.300 0.033 0.000 0.856 10 R HN 0.293 nan 8.270 nan 0.000 0.436 11 N N 0.626 119.361 118.700 0.060 0.000 2.270 11 N HA -0.057 4.683 4.740 -0.001 0.000 0.181 11 N C 2.002 177.573 175.510 0.102 0.000 1.016 11 N CA 0.822 53.919 53.050 0.077 0.000 0.870 11 N CB -0.007 38.525 38.487 0.073 0.000 0.979 11 N HN 0.211 nan 8.380 nan 0.000 0.431 12 I N 1.616 122.245 120.570 0.097 0.000 2.202 12 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 12 I C 2.642 178.833 176.117 0.124 0.000 1.091 12 I CA 1.069 62.445 61.300 0.126 0.000 1.368 12 I CB -0.256 37.807 38.000 0.104 0.000 1.058 12 I HN 0.203 nan 8.210 nan 0.000 0.410 13 E N 0.710 120.958 120.200 0.080 0.000 2.085 13 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 13 E C 1.956 178.601 176.600 0.075 0.000 0.994 13 E CA 2.068 58.501 56.400 0.056 0.000 0.801 13 E CB -0.049 29.671 29.700 0.033 0.000 0.743 13 E HN 0.388 nan 8.360 nan 0.000 0.453 14 T N 1.023 115.631 114.554 0.091 0.000 2.821 14 T HA -0.065 4.284 4.350 -0.001 0.000 0.267 14 T C 1.884 176.681 174.700 0.161 0.000 1.046 14 T CA 1.190 63.353 62.100 0.104 0.000 1.139 14 T CB -0.133 68.790 68.868 0.091 0.000 0.871 14 T HN 0.195 nan 8.240 nan 0.000 0.454 15 I N 0.479 121.172 120.570 0.205 0.000 2.252 15 I HA -0.104 4.066 4.170 -0.001 0.000 0.245 15 I C 2.190 178.541 176.117 0.389 0.000 1.102 15 I CA 1.164 62.653 61.300 0.315 0.000 1.385 15 I CB -0.261 37.946 38.000 0.345 0.000 1.064 15 I HN 0.224 nan 8.210 nan 0.000 0.414 16 I N 0.802 121.532 120.570 0.266 0.000 2.179 16 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 16 I C 2.151 178.427 176.117 0.266 0.000 1.088 16 I CA 1.351 62.713 61.300 0.104 0.000 1.357 16 I CB -0.567 37.368 38.000 -0.108 0.000 1.051 16 I HN 0.312 nan 8.210 nan 0.000 0.409 17 N N 0.391 119.189 118.700 0.164 0.000 2.166 17 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 17 N C 1.822 177.443 175.510 0.185 0.000 1.019 17 N CA 1.709 54.841 53.050 0.137 0.000 0.856 17 N CB -0.638 37.887 38.487 0.063 0.000 0.993 17 N HN 0.323 nan 8.380 nan 0.000 0.426 18 T N 0.769 115.454 114.554 0.218 0.000 2.821 18 T HA -0.062 4.288 4.350 -0.001 0.000 0.267 18 T C 1.617 176.480 174.700 0.272 0.000 1.046 18 T CA 0.498 62.736 62.100 0.231 0.000 1.139 18 T CB -0.347 68.671 68.868 0.250 0.000 0.871 18 T HN 0.230 nan 8.240 nan 0.000 0.454 19 F N 1.966 122.001 119.950 0.142 0.000 2.075 19 F HA -0.163 4.364 4.527 -0.001 0.000 0.297 19 F C 2.238 178.021 175.800 -0.028 0.000 1.113 19 F CA 1.591 59.578 58.000 -0.022 0.000 1.218 19 F CB -0.531 38.502 39.000 0.056 0.000 0.984 19 F HN 0.217 nan 8.300 nan 0.000 0.472 20 H N -0.397 118.708 119.070 0.059 0.000 2.456 20 H HA -0.135 4.421 4.556 -0.001 0.000 0.296 20 H C 2.195 177.453 175.328 -0.117 0.000 1.079 20 H CA 1.532 57.539 56.048 -0.069 0.000 1.322 20 H CB -0.439 29.355 29.762 0.052 0.000 1.388 20 H HN 0.483 nan 8.280 nan 0.000 0.538 21 Q N -0.157 119.656 119.800 0.022 0.000 2.124 21 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 21 Q C 1.031 176.888 176.000 -0.238 0.000 0.977 21 Q CA 1.587 57.323 55.803 -0.112 0.000 0.850 21 Q CB 0.016 28.666 28.738 -0.147 0.000 0.901 21 Q HN 0.592 nan 8.270 nan 0.000 0.429 22 Y N -0.428 119.753 120.300 -0.198 0.000 2.436 22 Y HA 0.003 4.552 4.550 -0.001 0.000 0.288 22 Y C 2.772 178.505 175.900 -0.278 0.000 1.112 22 Y CA 0.897 58.864 58.100 -0.222 0.000 1.220 22 Y CB 0.205 38.517 38.460 -0.246 0.000 1.073 22 Y HN 0.273 nan 8.280 nan 0.000 0.552 23 S N -1.014 114.500 115.700 -0.310 0.000 2.453 23 S HA -0.115 4.355 4.470 -0.001 0.000 0.231 23 S C 1.905 176.425 174.600 -0.133 0.000 1.005 23 S CA 0.961 58.952 58.200 -0.348 0.000 0.949 23 S CB -0.681 62.077 63.200 -0.737 0.000 0.774 23 S HN 0.236 nan 8.310 nan 0.000 0.510 24 V N 1.371 121.231 119.914 -0.090 0.000 3.129 24 V HA 0.052 4.171 4.120 -0.001 0.000 0.259 24 V C 2.165 178.237 176.094 -0.037 0.000 1.116 24 V CA 1.116 63.396 62.300 -0.032 0.000 1.127 24 V CB -0.564 31.250 31.823 -0.016 0.000 0.742 24 V HN 0.466 nan 8.190 nan 0.000 0.474 25 K N -0.110 120.261 120.400 -0.048 0.000 2.032 25 K HA -0.043 4.277 4.320 -0.001 0.000 0.209 25 K C 0.333 176.923 176.600 -0.017 0.000 1.048 25 K CA 1.143 57.408 56.287 -0.037 0.000 0.927 25 K CB -0.029 32.452 32.500 -0.032 0.000 0.712 25 K HN 0.361 nan 8.250 nan 0.000 0.441 26 L N -1.962 119.258 121.223 -0.005 0.000 2.409 26 L HA 0.362 4.701 4.340 -0.001 0.000 0.255 26 L C 0.545 177.428 176.870 0.021 0.000 1.027 26 L CA -0.687 54.158 54.840 0.007 0.000 0.834 26 L CB 1.939 44.007 42.059 0.015 0.000 1.426 26 L HN 0.376 nan 8.230 nan 0.000 0.411 27 G N -0.015 108.801 108.800 0.026 0.000 2.578 27 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.284 27 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.284 27 G C -0.083 174.857 174.900 0.066 0.000 1.283 27 G CA 0.125 45.254 45.100 0.049 0.000 0.944 27 G HN 0.906 nan 8.290 nan 0.000 0.558 28 H N 2.522 121.600 119.070 0.012 0.000 3.034 28 H HA 0.132 4.688 4.556 -0.001 0.000 0.324 28 H C -0.966 174.370 175.328 0.012 0.000 1.015 28 H CA -0.229 55.831 56.048 0.020 0.000 1.429 28 H CB 1.030 30.811 29.762 0.032 0.000 1.429 28 H HN 0.117 nan 8.280 nan 0.000 0.585 29 P HA -0.055 nan 4.420 nan 0.000 0.223 29 P C 0.392 177.806 177.300 0.191 0.000 1.151 29 P CA 0.933 64.074 63.100 0.068 0.000 0.787 29 P CB 0.459 32.150 31.700 -0.014 0.000 0.788 30 D N -1.216 119.463 120.400 0.464 0.000 2.349 30 D HA 0.049 4.689 4.640 -0.001 0.000 0.214 30 D C 0.741 177.201 176.300 0.266 0.000 1.063 30 D CA 0.692 54.908 54.000 0.360 0.000 0.847 30 D CB 0.079 41.128 40.800 0.414 0.000 0.933 30 D HN 0.265 nan 8.370 nan 0.000 0.513 31 T N -2.388 112.264 114.554 0.163 0.000 2.896 31 T HA 0.634 4.984 4.350 -0.001 0.000 0.297 31 T C -0.502 174.191 174.700 -0.011 0.000 1.108 31 T CA -0.920 61.250 62.100 0.118 0.000 1.004 31 T CB 1.772 70.657 68.868 0.030 0.000 1.159 31 T HN -0.148 nan 8.240 nan 0.000 0.499 32 L N 3.179 124.402 121.223 -0.001 0.000 2.272 32 L HA 0.473 4.813 4.340 -0.001 0.000 0.289 32 L C 0.305 177.198 176.870 0.039 0.000 1.032 32 L CA -1.031 53.794 54.840 -0.025 0.000 0.810 32 L CB 0.837 42.899 42.059 0.005 0.000 1.205 32 L HN 0.810 nan 8.230 nan 0.000 0.422 33 N N 1.389 120.115 118.700 0.045 0.000 2.405 33 N HA 0.062 4.802 4.740 -0.001 0.000 0.269 33 N C 0.569 176.132 175.510 0.089 0.000 1.249 33 N CA -0.748 52.334 53.050 0.053 0.000 0.974 33 N CB 0.380 38.896 38.487 0.048 0.000 1.204 33 N HN 0.579 nan 8.380 nan 0.000 0.565 34 Q N -0.914 118.938 119.800 0.087 0.000 2.152 34 Q HA -0.139 4.200 4.340 -0.001 0.000 0.206 34 Q C 1.652 177.740 176.000 0.146 0.000 0.985 34 Q CA 2.149 58.032 55.803 0.133 0.000 0.863 34 Q CB -0.776 28.021 28.738 0.097 0.000 0.904 34 Q HN 0.844 nan 8.270 nan 0.000 0.422 35 G N 0.162 109.018 108.800 0.093 0.000 2.402 35 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 35 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 35 G C 1.033 175.973 174.900 0.067 0.000 1.162 35 G CA 0.764 45.906 45.100 0.070 0.000 0.777 35 G HN 0.459 nan 8.290 nan 0.000 0.539 36 E N -0.466 119.779 120.200 0.075 0.000 2.077 36 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 36 E C 2.056 178.669 176.600 0.021 0.000 0.989 36 E CA 0.742 57.181 56.400 0.066 0.000 0.800 36 E CB -0.210 29.515 29.700 0.041 0.000 0.746 36 E HN 0.440 nan 8.360 nan 0.000 0.452 37 F N 2.070 121.978 119.950 -0.069 0.000 2.146 37 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 37 F C 1.881 177.642 175.800 -0.065 0.000 1.096 37 F CA 1.418 59.376 58.000 -0.069 0.000 1.275 37 F CB 0.056 39.065 39.000 0.016 0.000 1.008 37 F HN -0.225 nan 8.300 nan 0.000 0.480 38 K N 0.020 120.368 120.400 -0.088 0.000 2.097 38 K HA -0.229 4.091 4.320 -0.001 0.000 0.206 38 K C 2.163 178.638 176.600 -0.208 0.000 1.049 38 K CA 1.670 57.853 56.287 -0.174 0.000 0.933 38 K CB -0.339 32.151 32.500 -0.016 0.000 0.717 38 K HN 0.419 nan 8.250 nan 0.000 0.442 39 E N 1.210 121.324 120.200 -0.143 0.000 2.072 39 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 39 E C 2.098 178.534 176.600 -0.273 0.000 0.985 39 E CA 0.602 56.945 56.400 -0.095 0.000 0.801 39 E CB 0.030 29.769 29.700 0.066 0.000 0.750 39 E HN 0.235 nan 8.360 nan 0.000 0.452 40 L N 0.471 121.303 121.223 -0.652 0.000 2.017 40 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 40 L C 2.339 178.898 176.870 -0.518 0.000 1.073 40 L CA 1.029 55.227 54.840 -1.069 0.000 0.745 40 L CB -0.149 41.214 42.059 -1.161 0.000 0.894 40 L HN 0.035 nan 8.230 nan 0.000 0.432 41 V N 0.229 119.839 119.914 -0.507 0.000 2.343 41 V HA -0.301 3.819 4.120 -0.001 0.000 0.247 41 V C 2.725 178.687 176.094 -0.219 0.000 1.051 41 V CA 2.300 64.369 62.300 -0.385 0.000 1.036 41 V CB -0.760 30.720 31.823 -0.573 0.000 0.654 41 V HN 0.533 nan 8.190 nan 0.000 0.451 42 R N -0.026 120.358 120.500 -0.193 0.000 2.090 42 R HA -0.118 4.221 4.340 -0.001 0.000 0.228 42 R C 2.281 178.540 176.300 -0.067 0.000 1.110 42 R CA 1.470 57.508 56.100 -0.103 0.000 0.973 42 R CB -0.049 30.205 30.300 -0.077 0.000 0.869 42 R HN 0.444 nan 8.270 nan 0.000 0.440 43 K N -0.696 119.666 120.400 -0.063 0.000 2.166 43 K HA 0.012 4.332 4.320 -0.001 0.000 0.201 43 K C 0.662 177.256 176.600 -0.011 0.000 1.052 43 K CA 1.007 57.292 56.287 -0.004 0.000 0.969 43 K CB 0.415 32.968 32.500 0.088 0.000 0.761 43 K HN 0.140 nan 8.250 nan 0.000 0.459 44 D N -0.204 120.167 120.400 -0.049 0.000 2.433 44 D HA 0.130 4.770 4.640 -0.001 0.000 0.211 44 D C 0.330 176.575 176.300 -0.092 0.000 1.114 44 D CA 0.296 54.269 54.000 -0.045 0.000 0.837 44 D CB 0.945 41.750 40.800 0.008 0.000 0.984 44 D HN 0.057 nan 8.370 nan 0.000 0.505 45 L N 0.922 122.086 121.223 -0.098 0.000 3.347 45 L HA 0.209 4.548 4.340 -0.001 0.000 0.306 45 L C 1.542 178.378 176.870 -0.057 0.000 1.301 45 L CA -0.007 54.781 54.840 -0.087 0.000 0.985 45 L CB 0.729 42.766 42.059 -0.037 0.000 1.400 45 L HN -0.278 nan 8.230 nan 0.000 0.601 46 Q N 0.110 119.869 119.800 -0.067 0.000 2.181 46 Q HA -0.174 4.165 4.340 -0.001 0.000 0.205 46 Q C 1.357 177.352 176.000 -0.008 0.000 0.980 46 Q CA 1.549 57.330 55.803 -0.037 0.000 0.862 46 Q CB 0.149 28.864 28.738 -0.037 0.000 0.905 46 Q HN 0.616 nan 8.270 nan 0.000 0.429 47 N N -0.305 118.383 118.700 -0.020 0.000 2.333 47 N HA 0.013 4.752 4.740 -0.001 0.000 0.183 47 N C 1.639 177.284 175.510 0.226 0.000 1.030 47 N CA 0.700 53.788 53.050 0.064 0.000 0.867 47 N CB -0.322 38.182 38.487 0.029 0.000 1.027 47 N HN 0.216 nan 8.380 nan 0.000 0.435 48 F N 1.045 120.991 119.950 -0.006 0.000 2.333 48 F HA 0.025 4.552 4.527 -0.001 0.000 0.300 48 F C 1.077 176.868 175.800 -0.014 0.000 1.083 48 F CA 0.458 58.453 58.000 -0.009 0.000 1.395 48 F CB 0.269 39.264 39.000 -0.009 0.000 1.056 48 F HN -0.105 nan 8.300 nan 0.000 0.529 49 L N -0.124 121.198 121.223 0.165 0.000 3.193 49 L HA 0.138 4.478 4.340 -0.001 0.000 0.305 49 L C 1.294 178.191 176.870 0.046 0.000 1.299 49 L CA -0.115 54.772 54.840 0.079 0.000 0.904 49 L CB 0.473 42.560 42.059 0.046 0.000 1.331 49 L HN -0.071 nan 8.230 nan 0.000 0.588 50 K N 1.051 121.484 120.400 0.055 0.000 2.026 50 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 50 K C 2.077 178.692 176.600 0.025 0.000 1.048 50 K CA 1.482 57.789 56.287 0.034 0.000 0.929 50 K CB 0.273 32.797 32.500 0.041 0.000 0.713 50 K HN 0.262 nan 8.250 nan 0.000 0.439 51 K N 0.897 121.314 120.400 0.028 0.000 1.965 51 K HA -0.227 4.092 4.320 -0.001 0.000 0.218 51 K C 1.808 178.421 176.600 0.023 0.000 1.048 51 K CA 2.210 58.511 56.287 0.023 0.000 0.960 51 K CB -0.192 32.321 32.500 0.022 0.000 0.732 51 K HN 0.013 nan 8.250 nan 0.000 0.444 52 E N 1.171 121.387 120.200 0.027 0.000 2.164 52 E HA -0.227 4.122 4.350 -0.001 0.000 0.206 52 E C 1.790 178.404 176.600 0.024 0.000 1.032 52 E CA 1.608 58.026 56.400 0.031 0.000 0.832 52 E CB -0.457 29.264 29.700 0.036 0.000 0.742 52 E HN 0.375 nan 8.360 nan 0.000 0.460 53 N N 0.168 118.874 118.700 0.011 0.000 2.503 53 N HA -0.139 4.601 4.740 -0.001 0.000 0.189 53 N C 0.823 176.335 175.510 0.004 0.000 1.048 53 N CA 0.686 53.734 53.050 -0.003 0.000 0.905 53 N CB 0.103 38.583 38.487 -0.013 0.000 0.951 53 N HN 0.086 nan 8.380 nan 0.000 0.446 54 K N 0.298 120.706 120.400 0.012 0.000 2.444 54 K HA 0.074 4.394 4.320 -0.001 0.000 0.193 54 K C 0.180 176.790 176.600 0.016 0.000 1.024 54 K CA 0.081 56.375 56.287 0.012 0.000 1.077 54 K CB 0.087 32.595 32.500 0.013 0.000 0.833 54 K HN 0.050 nan 8.250 nan 0.000 0.517 55 N N 0.952 119.665 118.700 0.022 0.000 2.607 55 N HA 0.007 4.747 4.740 -0.001 0.000 0.271 55 N C 0.372 175.905 175.510 0.037 0.000 1.142 55 N CA 0.008 53.075 53.050 0.028 0.000 0.810 55 N CB 1.261 39.768 38.487 0.033 0.000 1.306 55 N HN -0.042 nan 8.380 nan 0.000 0.536 56 E N 2.380 122.599 120.200 0.032 0.000 2.147 56 E HA -0.257 4.092 4.350 -0.001 0.000 0.199 56 E C 1.256 177.892 176.600 0.061 0.000 1.005 56 E CA 1.406 57.830 56.400 0.040 0.000 0.810 56 E CB 0.298 30.018 29.700 0.032 0.000 0.736 56 E HN 0.536 nan 8.360 nan 0.000 0.460 57 K N -0.065 120.367 120.400 0.054 0.000 2.147 57 K HA -0.129 4.191 4.320 -0.001 0.000 0.205 57 K C 1.930 178.590 176.600 0.100 0.000 1.049 57 K CA 1.168 57.493 56.287 0.063 0.000 0.936 57 K CB 0.121 32.643 32.500 0.037 0.000 0.722 57 K HN 0.058 nan 8.250 nan 0.000 0.446 58 V N 1.641 121.613 119.914 0.098 0.000 2.358 58 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 58 V C 2.288 178.471 176.094 0.150 0.000 1.047 58 V CA 1.190 63.569 62.300 0.130 0.000 1.035 58 V CB -0.293 31.584 31.823 0.090 0.000 0.658 58 V HN 0.314 nan 8.190 nan 0.000 0.452 59 I N 0.144 120.791 120.570 0.128 0.000 2.226 59 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 59 I C 2.482 178.749 176.117 0.250 0.000 1.100 59 I CA 1.536 62.940 61.300 0.173 0.000 1.374 59 I CB -1.325 36.734 38.000 0.098 0.000 1.057 59 I HN 0.447 nan 8.210 nan 0.000 0.413 60 E N -0.321 119.993 120.200 0.190 0.000 2.085 60 E HA -0.288 4.061 4.350 -0.001 0.000 0.194 60 E C 2.198 178.909 176.600 0.185 0.000 0.994 60 E CA 1.361 57.865 56.400 0.174 0.000 0.801 60 E CB -0.229 29.543 29.700 0.121 0.000 0.743 60 E HN 0.474 nan 8.360 nan 0.000 0.453 61 H N 0.566 119.676 119.070 0.066 0.000 2.423 61 H HA -0.020 4.536 4.556 -0.001 0.000 0.297 61 H C 1.795 177.144 175.328 0.035 0.000 1.075 61 H CA 1.205 57.276 56.048 0.038 0.000 1.342 61 H CB -0.122 29.659 29.762 0.031 0.000 1.395 61 H HN 0.126 nan 8.280 nan 0.000 0.530 62 I N -0.409 120.166 120.570 0.008 0.000 2.252 62 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 62 I C 2.715 178.772 176.117 -0.099 0.000 1.102 62 I CA 1.431 62.696 61.300 -0.059 0.000 1.385 62 I CB -0.261 37.816 38.000 0.128 0.000 1.064 62 I HN 0.318 nan 8.210 nan 0.000 0.414 63 M N 0.720 120.272 119.600 -0.079 0.000 2.108 63 M HA -0.255 4.225 4.480 -0.001 0.000 0.261 63 M C 2.115 178.305 176.300 -0.183 0.000 1.066 63 M CA 1.925 57.023 55.300 -0.338 0.000 1.107 63 M CB -0.137 32.297 32.600 -0.276 0.000 1.356 63 M HN 0.160 nan 8.290 nan 0.000 0.406 64 E N 0.066 120.235 120.200 -0.053 0.000 2.110 64 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 64 E C 1.542 178.116 176.600 -0.043 0.000 0.988 64 E CA 1.318 57.713 56.400 -0.008 0.000 0.804 64 E CB -0.211 29.550 29.700 0.101 0.000 0.745 64 E HN 0.591 nan 8.360 nan 0.000 0.458 65 D N 0.735 121.076 120.400 -0.099 0.000 2.144 65 D HA -0.094 4.546 4.640 -0.001 0.000 0.200 65 D C 2.006 178.235 176.300 -0.119 0.000 0.978 65 D CA 0.813 54.737 54.000 -0.126 0.000 0.833 65 D CB -0.052 40.617 40.800 -0.218 0.000 0.961 65 D HN 0.160 nan 8.370 nan 0.000 0.470 66 L N 0.207 121.338 121.223 -0.153 0.000 2.240 66 L HA -0.041 4.298 4.340 -0.001 0.000 0.211 66 L C 0.838 177.633 176.870 -0.126 0.000 1.106 66 L CA 0.313 55.059 54.840 -0.157 0.000 0.793 66 L CB -0.095 41.832 42.059 -0.220 0.000 0.927 66 L HN -0.148 nan 8.230 nan 0.000 0.446 67 D N 0.191 120.521 120.400 -0.117 0.000 2.545 67 D HA -0.003 4.636 4.640 -0.001 0.000 0.227 67 D C 1.252 177.518 176.300 -0.056 0.000 1.150 67 D CA 0.141 54.092 54.000 -0.082 0.000 1.046 67 D CB 0.475 41.229 40.800 -0.077 0.000 1.098 67 D HN 0.035 nan 8.370 nan 0.000 0.502 68 T N 1.410 115.931 114.554 -0.055 0.000 2.624 68 T HA -0.257 4.093 4.350 -0.001 0.000 0.268 68 T C 1.404 176.086 174.700 -0.031 0.000 1.041 68 T CA 1.752 63.826 62.100 -0.044 0.000 1.159 68 T CB -0.236 68.605 68.868 -0.046 0.000 0.863 68 T HN 0.506 nan 8.240 nan 0.000 0.434 69 N N 1.446 120.129 118.700 -0.028 0.000 2.322 69 N HA 0.362 5.101 4.740 -0.001 0.000 0.194 69 N C 0.753 176.253 175.510 -0.017 0.000 1.126 69 N CA 0.610 53.648 53.050 -0.020 0.000 0.845 69 N CB -0.515 37.961 38.487 -0.019 0.000 0.976 69 N HN 0.452 nan 8.380 nan 0.000 0.475 70 A N 1.090 123.897 122.820 -0.020 0.000 2.665 70 A HA -0.224 4.095 4.320 -0.001 0.000 0.301 70 A C 0.641 178.218 177.584 -0.011 0.000 1.509 70 A CA 1.238 53.266 52.037 -0.015 0.000 0.789 70 A CB -2.098 16.896 19.000 -0.009 0.000 1.024 70 A HN 0.706 nan 8.150 nan 0.000 0.460 71 D N -0.933 119.458 120.400 -0.014 0.000 2.342 71 D HA 0.214 4.854 4.640 -0.001 0.000 0.221 71 D C 0.728 177.024 176.300 -0.006 0.000 1.101 71 D CA 0.270 54.265 54.000 -0.009 0.000 0.837 71 D CB 0.121 40.913 40.800 -0.013 0.000 0.938 71 D HN 0.398 nan 8.370 nan 0.000 0.508 72 K N -0.492 119.903 120.400 -0.010 0.000 3.281 72 K HA -0.158 4.161 4.320 -0.001 0.000 0.295 72 K C -0.482 176.115 176.600 -0.005 0.000 1.233 72 K CA 0.693 56.976 56.287 -0.005 0.000 0.866 72 K CB -2.083 30.421 32.500 0.007 0.000 1.265 72 K HN 0.456 nan 8.250 nan 0.000 0.482 73 Q N -0.188 119.605 119.800 -0.013 0.000 2.359 73 Q HA 0.517 4.857 4.340 -0.001 0.000 0.274 73 Q C -0.159 175.838 176.000 -0.005 0.000 1.074 73 Q CA -0.669 55.131 55.803 -0.004 0.000 0.810 73 Q CB 2.062 30.793 28.738 -0.011 0.000 1.342 73 Q HN 0.138 nan 8.270 nan 0.000 0.427 74 L N 1.959 123.199 121.223 0.029 0.000 2.265 74 L HA 0.382 4.722 4.340 -0.001 0.000 0.289 74 L C 0.674 177.666 176.870 0.203 0.000 1.033 74 L CA -0.534 54.352 54.840 0.076 0.000 0.814 74 L CB 1.350 43.458 42.059 0.082 0.000 1.203 74 L HN 0.667 nan 8.230 nan 0.000 0.423 75 S N 1.867 117.643 115.700 0.126 0.000 2.655 75 S HA 0.204 4.673 4.470 -0.001 0.000 0.265 75 S C 0.894 175.512 174.600 0.030 0.000 1.240 75 S CA -0.504 57.777 58.200 0.135 0.000 0.986 75 S CB 0.934 64.158 63.200 0.039 0.000 0.985 75 S HN 0.506 nan 8.310 nan 0.000 0.562 76 F N 2.147 121.835 119.950 -0.437 0.000 2.095 76 F HA -0.101 4.426 4.527 -0.001 0.000 0.298 76 F C 2.580 178.200 175.800 -0.301 0.000 1.104 76 F CA 2.170 59.634 58.000 -0.894 0.000 1.232 76 F CB -0.783 37.725 39.000 -0.820 0.000 0.987 76 F HN 0.931 nan 8.300 nan 0.000 0.475 77 E N -0.283 119.778 120.200 -0.232 0.000 2.160 77 E HA -0.249 4.101 4.350 -0.001 0.000 0.195 77 E C 1.812 178.282 176.600 -0.216 0.000 0.991 77 E CA 1.751 58.004 56.400 -0.246 0.000 0.810 77 E CB -0.712 28.937 29.700 -0.085 0.000 0.742 77 E HN 0.636 nan 8.360 nan 0.000 0.466 78 E N 0.099 120.219 120.200 -0.133 0.000 2.051 78 E HA -0.103 4.246 4.350 -0.001 0.000 0.189 78 E C 1.825 178.362 176.600 -0.105 0.000 0.979 78 E CA 0.962 57.303 56.400 -0.099 0.000 0.803 78 E CB -0.271 29.400 29.700 -0.048 0.000 0.761 78 E HN 0.280 nan 8.360 nan 0.000 0.451 79 F N 2.562 122.399 119.950 -0.189 0.000 2.095 79 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 79 F C 2.175 177.876 175.800 -0.165 0.000 1.104 79 F CA 1.518 59.453 58.000 -0.107 0.000 1.232 79 F CB -0.264 38.777 39.000 0.068 0.000 0.987 79 F HN -0.034 nan 8.300 nan 0.000 0.475 80 I N -1.990 118.304 120.570 -0.460 0.000 2.567 80 I HA -0.260 3.910 4.170 -0.001 0.000 0.257 80 I C 1.850 177.732 176.117 -0.391 0.000 1.184 80 I CA 0.950 61.939 61.300 -0.518 0.000 1.451 80 I CB -0.736 36.930 38.000 -0.557 0.000 1.089 80 I HN 0.144 nan 8.210 nan 0.000 0.441 81 M N 0.947 120.355 119.600 -0.321 0.000 2.358 81 M HA -0.097 4.383 4.480 -0.001 0.000 0.264 81 M C 2.194 178.354 176.300 -0.233 0.000 1.064 81 M CA 1.263 56.425 55.300 -0.229 0.000 1.093 81 M CB -1.143 31.349 32.600 -0.179 0.000 1.401 81 M HN 0.441 nan 8.290 nan 0.000 0.440 82 L N 0.701 121.727 121.223 -0.327 0.000 2.079 82 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 82 L C 2.154 178.903 176.870 -0.202 0.000 1.081 82 L CA 1.768 56.447 54.840 -0.269 0.000 0.752 82 L CB -0.543 41.288 42.059 -0.381 0.000 0.896 82 L HN 0.252 nan 8.230 nan 0.000 0.433 83 M N -1.058 118.405 119.600 -0.227 0.000 2.202 83 M HA -0.191 4.288 4.480 -0.001 0.000 0.262 83 M C 2.067 178.301 176.300 -0.110 0.000 1.063 83 M CA 1.781 57.003 55.300 -0.129 0.000 1.097 83 M CB -0.550 31.985 32.600 -0.108 0.000 1.382 83 M HN 0.459 nan 8.290 nan 0.000 0.413 84 A N -0.376 122.371 122.820 -0.122 0.000 2.169 84 A HA 0.004 4.324 4.320 -0.001 0.000 0.212 84 A C 1.962 179.489 177.584 -0.096 0.000 1.153 84 A CA 0.619 52.596 52.037 -0.100 0.000 0.756 84 A CB -0.180 18.762 19.000 -0.097 0.000 0.813 84 A HN 0.300 nan 8.150 nan 0.000 0.471 85 R N -0.759 119.679 120.500 -0.103 0.000 2.210 85 R HA 0.204 4.544 4.340 -0.001 0.000 0.203 85 R C 0.315 176.564 176.300 -0.086 0.000 1.010 85 R CA -0.158 55.888 56.100 -0.090 0.000 1.008 85 R CB -1.067 29.178 30.300 -0.091 0.000 0.923 85 R HN 0.374 nan 8.270 nan 0.000 0.469 86 L N 0.000 121.164 121.223 -0.098 0.000 2.949 86 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 86 L CA 0.000 54.767 54.840 -0.121 0.000 0.813 86 L CB 0.000 41.947 42.059 -0.186 0.000 0.961 86 L HN 0.000 nan 8.230 nan 0.000 0.502