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 1mjo_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRKVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 E N -0.930 119.288 120.200 0.031 0.000 2.312 2 E HA 0.559 4.909 4.350 -0.000 0.000 0.267 2 E C -1.011 175.657 176.600 0.114 0.000 0.894 2 E CA -0.370 56.068 56.400 0.064 0.000 0.773 2 E CB 1.939 31.650 29.700 0.018 0.000 1.241 2 E HN 0.760 nan 8.360 nan 0.000 0.432 3 W N 1.812 123.079 121.300 -0.054 0.000 2.576 3 W HA 0.420 5.080 4.660 0.000 0.000 0.360 3 W C 1.157 177.644 176.519 -0.053 0.000 1.109 3 W CA -0.641 56.669 57.345 -0.060 0.000 1.237 3 W CB 1.600 31.033 29.460 -0.045 0.000 1.369 3 W HN 0.589 nan 8.180 nan 0.000 0.609 4 S N 1.897 117.256 115.700 -0.569 0.000 2.489 4 S HA 0.154 4.624 4.470 -0.000 0.000 0.228 4 S C 1.598 175.561 174.600 -1.062 0.000 0.995 4 S CA 1.263 59.084 58.200 -0.631 0.000 0.934 4 S CB -0.600 62.409 63.200 -0.319 0.000 0.771 4 S HN 1.874 nan 8.310 nan 0.000 0.522 5 G N 0.596 107.977 108.800 -2.365 0.000 2.199 5 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 5 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 5 G C -0.035 174.177 174.900 -1.147 0.000 0.982 5 G CA 0.310 44.129 45.100 -2.135 0.000 0.632 5 G HN 0.604 nan 8.290 nan 0.000 0.529 6 E N 0.588 120.397 120.200 -0.652 0.000 1.892 6 E HA 0.389 4.739 4.350 -0.000 0.000 0.271 6 E C 0.178 177.020 176.600 0.404 0.000 1.146 6 E CA -0.889 55.454 56.400 -0.095 0.000 1.096 6 E CB -0.136 29.661 29.700 0.161 0.000 1.155 6 E HN 0.455 nan 8.360 nan 0.000 0.458 7 Y N 2.288 122.778 120.300 0.317 0.000 2.811 7 Y HA -0.062 4.488 4.550 -0.000 0.000 0.334 7 Y C -0.272 175.954 175.900 0.543 0.000 1.247 7 Y CA 0.622 59.029 58.100 0.513 0.000 1.526 7 Y CB 0.320 38.972 38.460 0.320 0.000 1.284 7 Y HN 0.310 nan 8.280 nan 0.000 0.586 8 I N 6.380 126.763 120.570 -0.311 0.000 2.411 8 I HA 0.105 4.275 4.170 -0.000 0.000 0.284 8 I C -0.276 175.383 176.117 -0.763 0.000 1.012 8 I CA -0.699 60.444 61.300 -0.261 0.000 1.119 8 I CB 1.445 39.403 38.000 -0.070 0.000 1.261 8 I HN 0.597 nan 8.210 nan 0.000 0.448 9 S N 7.747 123.152 115.700 -0.492 0.000 2.525 9 S HA 0.177 4.647 4.470 -0.000 0.000 0.285 9 S C -1.510 172.866 174.600 -0.373 0.000 1.283 9 S CA -0.771 57.210 58.200 -0.365 0.000 1.072 9 S CB 0.662 63.998 63.200 0.225 0.000 0.867 9 S HN 0.405 nan 8.310 nan 0.000 0.492 10 P HA 0.141 nan 4.420 nan 0.000 0.241 10 P C -0.899 176.093 177.300 -0.513 0.000 1.191 10 P CA 0.615 63.344 63.100 -0.619 0.000 0.771 10 P CB -0.050 31.176 31.700 -0.789 0.000 0.929 11 Y N -0.282 120.023 120.300 0.010 0.000 2.602 11 Y HA 0.709 5.259 4.550 -0.000 0.000 0.330 11 Y C 0.502 176.462 175.900 0.101 0.000 1.114 11 Y CA -2.166 55.967 58.100 0.054 0.000 1.182 11 Y CB 0.522 39.022 38.460 0.066 0.000 1.305 11 Y HN -0.268 nan 8.280 nan 0.000 0.502 12 A N 0.023 123.013 122.820 0.282 0.000 2.330 12 A HA 0.539 4.859 4.320 -0.000 0.000 0.327 12 A C -0.871 176.834 177.584 0.203 0.000 1.155 12 A CA -1.029 51.120 52.037 0.187 0.000 0.803 12 A CB 0.209 19.277 19.000 0.113 0.000 1.208 12 A HN 0.808 nan 8.150 nan 0.000 0.477 13 E N 2.063 122.362 120.200 0.165 0.000 2.406 13 E HA 0.026 4.376 4.350 -0.000 0.000 0.247 13 E C -0.152 176.531 176.600 0.138 0.000 1.160 13 E CA 0.370 56.863 56.400 0.155 0.000 0.950 13 E CB -0.276 29.483 29.700 0.098 0.000 0.993 13 E HN 0.699 nan 8.360 nan 0.000 0.472 14 H N 2.067 121.186 119.070 0.082 0.000 3.152 14 H HA -0.064 4.492 4.556 -0.000 0.000 0.328 14 H C 1.631 176.983 175.328 0.040 0.000 1.032 14 H CA 2.234 58.316 56.048 0.057 0.000 1.337 14 H CB 0.392 30.182 29.762 0.046 0.000 1.256 14 H HN 0.685 nan 8.280 nan 0.000 0.599 15 G N 2.939 111.499 108.800 -0.401 0.000 2.363 15 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.238 15 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.238 15 G C 1.096 175.923 174.900 -0.122 0.000 1.062 15 G CA 0.553 45.548 45.100 -0.174 0.000 0.629 15 G HN 0.621 nan 8.290 nan 0.000 0.514 16 K N 0.546 120.898 120.400 -0.081 0.000 2.410 16 K HA 0.311 4.631 4.320 -0.000 0.000 0.200 16 K C 1.982 178.553 176.600 -0.048 0.000 1.023 16 K CA 0.145 56.407 56.287 -0.043 0.000 1.149 16 K CB 0.232 32.729 32.500 -0.005 0.000 0.859 16 K HN 0.346 nan 8.250 nan 0.000 0.514 17 K N 0.152 120.493 120.400 -0.098 0.000 2.097 17 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 17 K C 2.065 178.637 176.600 -0.047 0.000 1.050 17 K CA 1.055 57.302 56.287 -0.067 0.000 0.938 17 K CB 0.013 32.448 32.500 -0.108 0.000 0.718 17 K HN -0.062 nan 8.250 nan 0.000 0.442 18 S N 0.572 116.237 115.700 -0.059 0.000 2.474 18 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 18 S C 1.435 176.019 174.600 -0.026 0.000 0.997 18 S CA 1.006 59.183 58.200 -0.038 0.000 0.949 18 S CB 0.005 63.182 63.200 -0.038 0.000 0.766 18 S HN 0.247 nan 8.310 nan 0.000 0.517 19 E N 0.319 120.503 120.200 -0.026 0.000 2.099 19 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 19 E C 1.590 178.183 176.600 -0.012 0.000 0.962 19 E CA 0.587 56.977 56.400 -0.018 0.000 0.826 19 E CB -0.107 29.584 29.700 -0.016 0.000 0.788 19 E HN 0.651 nan 8.360 nan 0.000 0.461 20 Q N 0.482 120.278 119.800 -0.007 0.000 2.282 20 Q HA 0.195 4.535 4.340 -0.000 0.000 0.206 20 Q C 0.015 176.017 176.000 0.003 0.000 0.878 20 Q CA -0.020 55.784 55.803 0.001 0.000 0.944 20 Q CB 1.531 30.277 28.738 0.013 0.000 1.100 20 Q HN -0.078 nan 8.270 nan 0.000 0.509 21 V N 1.147 121.061 119.914 -0.001 0.000 2.680 21 V HA 0.418 4.538 4.120 -0.000 0.000 0.309 21 V C -0.658 175.432 176.094 -0.006 0.000 1.052 21 V CA -0.824 61.477 62.300 0.002 0.000 0.908 21 V CB 2.144 33.975 31.823 0.012 0.000 1.001 21 V HN 0.032 nan 8.190 nan 0.000 0.431 22 K N 3.289 123.683 120.400 -0.010 0.000 2.385 22 K HA 0.619 4.939 4.320 -0.000 0.000 0.248 22 K C -1.007 175.585 176.600 -0.014 0.000 0.955 22 K CA -0.680 55.598 56.287 -0.015 0.000 0.816 22 K CB 1.898 34.384 32.500 -0.023 0.000 1.250 22 K HN 0.556 nan 8.250 nan 0.000 0.434 23 K N 4.250 124.642 120.400 -0.013 0.000 2.240 23 K HA 0.405 4.725 4.320 -0.000 0.000 0.271 23 K C -0.455 176.134 176.600 -0.018 0.000 1.018 23 K CA -0.655 55.625 56.287 -0.011 0.000 0.874 23 K CB 0.774 33.271 32.500 -0.006 0.000 1.098 23 K HN 0.620 nan 8.250 nan 0.000 0.458 24 I N -1.221 119.335 120.570 -0.023 0.000 2.693 24 I HA 0.427 4.597 4.170 -0.000 0.000 0.303 24 I C -0.382 175.720 176.117 -0.025 0.000 1.025 24 I CA -0.783 60.499 61.300 -0.030 0.000 1.086 24 I CB 2.177 40.148 38.000 -0.047 0.000 1.268 24 I HN 0.235 nan 8.210 nan 0.000 0.440 25 T N 4.486 119.026 114.554 -0.023 0.000 2.749 25 T HA 0.426 4.776 4.350 -0.000 0.000 0.295 25 T C -0.114 174.572 174.700 -0.022 0.000 0.936 25 T CA -0.282 61.807 62.100 -0.018 0.000 1.060 25 T CB 0.981 69.841 68.868 -0.015 0.000 0.904 25 T HN 0.391 nan 8.240 nan 0.000 0.500 26 V N 3.690 123.593 119.914 -0.018 0.000 2.448 26 V HA 0.340 4.460 4.120 -0.000 0.000 0.295 26 V C 0.251 176.339 176.094 -0.011 0.000 1.025 26 V CA -0.801 61.487 62.300 -0.019 0.000 0.859 26 V CB 1.977 33.788 31.823 -0.020 0.000 0.988 26 V HN 0.908 nan 8.190 nan 0.000 0.431 27 S N 5.765 121.459 115.700 -0.010 0.000 2.489 27 S HA 0.639 5.109 4.470 -0.000 0.000 0.277 27 S C -0.353 174.247 174.600 -0.001 0.000 1.230 27 S CA -0.171 58.026 58.200 -0.005 0.000 1.053 27 S CB 0.495 63.692 63.200 -0.005 0.000 0.955 27 S HN 0.640 nan 8.310 nan 0.000 0.488 28 I N 4.453 125.025 120.570 0.003 0.000 2.607 28 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 28 I C -2.585 173.537 176.117 0.008 0.000 1.129 28 I CA -2.582 58.722 61.300 0.007 0.000 1.042 28 I CB 2.113 40.118 38.000 0.009 0.000 1.242 28 I HN 0.405 nan 8.210 nan 0.000 0.421 29 P HA 0.194 nan 4.420 nan 0.000 0.268 29 P C 0.746 178.051 177.300 0.009 0.000 1.205 29 P CA -0.251 62.854 63.100 0.009 0.000 0.771 29 P CB 0.869 32.575 31.700 0.010 0.000 0.858 30 L N 1.338 122.566 121.223 0.008 0.000 2.043 30 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 30 L C 2.252 179.128 176.870 0.009 0.000 1.075 30 L CA 1.609 56.454 54.840 0.008 0.000 0.752 30 L CB -0.388 41.675 42.059 0.007 0.000 0.891 30 L HN 0.390 nan 8.230 nan 0.000 0.432 31 K N -0.283 120.123 120.400 0.009 0.000 2.020 31 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 31 K C 2.003 178.610 176.600 0.012 0.000 1.050 31 K CA 1.522 57.815 56.287 0.010 0.000 0.929 31 K CB -0.793 31.712 32.500 0.010 0.000 0.714 31 K HN 0.199 nan 8.250 nan 0.000 0.443 32 V N 1.424 121.346 119.914 0.013 0.000 2.358 32 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 32 V C 2.410 178.513 176.094 0.016 0.000 1.047 32 V CA 1.315 63.625 62.300 0.016 0.000 1.035 32 V CB -0.518 31.317 31.823 0.019 0.000 0.658 32 V HN 0.153 nan 8.190 nan 0.000 0.452 33 L N 0.819 122.050 121.223 0.014 0.000 2.083 33 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 33 L C 2.447 179.325 176.870 0.014 0.000 1.083 33 L CA 2.422 57.270 54.840 0.014 0.000 0.752 33 L CB -0.788 41.278 42.059 0.012 0.000 0.899 33 L HN 0.396 nan 8.230 nan 0.000 0.433 34 K N -0.119 120.288 120.400 0.012 0.000 2.002 34 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 34 K C 2.022 178.629 176.600 0.012 0.000 1.048 34 K CA 2.215 58.509 56.287 0.011 0.000 0.930 34 K CB -0.423 32.083 32.500 0.009 0.000 0.714 34 K HN 0.417 nan 8.250 nan 0.000 0.438 35 I N 0.960 121.537 120.570 0.013 0.000 2.208 35 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 35 I C 2.340 178.466 176.117 0.015 0.000 1.097 35 I CA 0.758 62.066 61.300 0.013 0.000 1.363 35 I CB -0.362 37.646 38.000 0.014 0.000 1.051 35 I HN 0.268 nan 8.210 nan 0.000 0.413 36 L N 0.439 121.673 121.223 0.018 0.000 1.994 36 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 36 L C 2.465 179.348 176.870 0.022 0.000 1.071 36 L CA 2.194 57.047 54.840 0.022 0.000 0.745 36 L CB -1.042 41.032 42.059 0.024 0.000 0.892 36 L HN 0.125 nan 8.230 nan 0.000 0.431 37 T N -0.378 114.188 114.554 0.019 0.000 2.788 37 T HA -0.156 4.193 4.350 -0.000 0.000 0.268 37 T C 1.489 176.198 174.700 0.016 0.000 1.044 37 T CA 1.503 63.613 62.100 0.017 0.000 1.139 37 T CB -0.403 68.474 68.868 0.015 0.000 0.867 37 T HN 0.397 nan 8.240 nan 0.000 0.454 38 D N 0.674 121.082 120.400 0.013 0.000 2.117 38 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 38 D C 2.214 178.522 176.300 0.012 0.000 0.987 38 D CA 0.986 54.993 54.000 0.011 0.000 0.829 38 D CB -0.288 40.517 40.800 0.009 0.000 0.961 38 D HN 0.386 nan 8.370 nan 0.000 0.460 39 E N 0.910 121.119 120.200 0.014 0.000 2.106 39 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 39 E C 2.007 178.619 176.600 0.020 0.000 0.984 39 E CA 0.852 57.261 56.400 0.016 0.000 0.806 39 E CB -0.017 29.693 29.700 0.017 0.000 0.750 39 E HN 0.154 nan 8.360 nan 0.000 0.458 40 R N -0.521 119.994 120.500 0.024 0.000 2.073 40 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 40 R C 1.973 178.285 176.300 0.020 0.000 1.134 40 R CA 1.983 58.100 56.100 0.028 0.000 0.952 40 R CB -0.608 29.710 30.300 0.029 0.000 0.850 40 R HN 0.176 nan 8.270 nan 0.000 0.433 41 T N 0.756 115.319 114.554 0.015 0.000 2.720 41 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 41 T C 1.754 176.458 174.700 0.008 0.000 1.037 41 T CA 1.576 63.682 62.100 0.010 0.000 1.144 41 T CB -0.268 68.606 68.868 0.009 0.000 0.864 41 T HN 0.344 nan 8.240 nan 0.000 0.444 42 R N 0.742 121.247 120.500 0.009 0.000 2.091 42 R HA -0.046 4.294 4.340 -0.000 0.000 0.238 42 R C 2.574 178.877 176.300 0.006 0.000 1.136 42 R CA 1.330 57.434 56.100 0.006 0.000 0.959 42 R CB -0.075 30.229 30.300 0.007 0.000 0.856 42 R HN 0.301 nan 8.270 nan 0.000 0.437 43 R N 0.151 120.658 120.500 0.011 0.000 2.092 43 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 43 R C 2.332 178.632 176.300 0.001 0.000 1.119 43 R CA 1.510 57.616 56.100 0.010 0.000 0.970 43 R CB -0.051 30.264 30.300 0.024 0.000 0.864 43 R HN 0.202 nan 8.270 nan 0.000 0.440 44 K N 0.074 120.476 120.400 0.002 0.000 2.002 44 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 44 K C 2.060 178.656 176.600 -0.007 0.000 1.048 44 K CA 1.482 57.767 56.287 -0.003 0.000 0.930 44 K CB -0.137 32.364 32.500 0.001 0.000 0.714 44 K HN -0.023 nan 8.250 nan 0.000 0.438 45 V N 2.062 121.974 119.914 -0.003 0.000 2.287 45 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 45 V C 1.136 177.226 176.094 -0.007 0.000 1.053 45 V CA 2.017 64.314 62.300 -0.005 0.000 1.027 45 V CB -0.639 31.183 31.823 -0.002 0.000 0.646 45 V HN 0.366 nan 8.190 nan 0.000 0.447 46 N N 0.278 118.974 118.700 -0.007 0.000 2.515 46 N HA 0.029 4.769 4.740 -0.000 0.000 0.191 46 N C 0.609 176.110 175.510 -0.014 0.000 1.182 46 N CA 0.179 53.224 53.050 -0.009 0.000 0.879 46 N CB -0.557 37.927 38.487 -0.006 0.000 0.984 46 N HN 0.478 nan 8.380 nan 0.000 0.453 47 N N 0.252 118.942 118.700 -0.018 0.000 2.727 47 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 47 N C -1.102 174.387 175.510 -0.036 0.000 1.048 47 N CA 0.302 53.336 53.050 -0.027 0.000 0.714 47 N CB -0.879 37.591 38.487 -0.027 0.000 0.959 47 N HN 0.313 nan 8.380 nan 0.000 0.544 48 L N 0.779 121.983 121.223 -0.032 0.000 2.379 48 L HA 0.412 4.752 4.340 -0.000 0.000 0.269 48 L C 1.355 178.181 176.870 -0.074 0.000 1.084 48 L CA -0.682 54.135 54.840 -0.039 0.000 0.802 48 L CB 0.888 42.941 42.059 -0.011 0.000 1.175 48 L HN 0.042 nan 8.230 nan 0.000 0.448 49 R N 0.199 120.620 120.500 -0.133 0.000 2.726 49 R HA 0.154 4.494 4.340 -0.000 0.000 0.272 49 R C -0.161 175.990 176.300 -0.248 0.000 1.097 49 R CA -0.606 55.310 56.100 -0.306 0.000 1.198 49 R CB 0.060 30.035 30.300 -0.543 0.000 1.114 49 R HN 0.610 nan 8.270 nan 0.000 0.550 50 H N -1.874 117.129 119.070 -0.112 0.000 2.713 50 H HA -0.159 4.397 4.556 -0.000 0.000 0.311 50 H C -0.591 174.732 175.328 -0.008 0.000 1.175 50 H CA 0.583 56.577 56.048 -0.090 0.000 1.143 50 H CB -1.682 28.012 29.762 -0.112 0.000 1.434 50 H HN 0.702 nan 8.280 nan 0.000 0.418 51 A N 1.403 124.249 122.820 0.044 0.000 3.126 51 A HA 0.456 4.776 4.320 -0.000 0.000 0.268 51 A C 0.988 178.602 177.584 0.050 0.000 1.605 51 A CA 0.513 52.575 52.037 0.043 0.000 1.305 51 A CB -0.069 18.936 19.000 0.008 0.000 1.160 51 A HN 0.491 nan 8.150 nan 0.000 0.609 52 T N -3.290 111.311 114.554 0.078 0.000 2.900 52 T HA 0.362 4.712 4.350 -0.000 0.000 0.303 52 T C 0.455 175.199 174.700 0.073 0.000 1.142 52 T CA -0.748 61.394 62.100 0.070 0.000 1.007 52 T CB 1.160 70.077 68.868 0.082 0.000 1.156 52 T HN 0.066 nan 8.240 nan 0.000 0.490 53 N N 0.973 119.707 118.700 0.056 0.000 2.188 53 N HA -0.037 4.703 4.740 -0.000 0.000 0.184 53 N C 2.009 177.554 175.510 0.058 0.000 1.018 53 N CA 1.288 54.368 53.050 0.050 0.000 0.858 53 N CB -0.550 37.959 38.487 0.036 0.000 0.989 53 N HN 0.633 nan 8.380 nan 0.000 0.426 54 S N 0.855 116.592 115.700 0.062 0.000 2.356 54 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 54 S C 1.721 176.375 174.600 0.090 0.000 1.032 54 S CA 1.073 59.311 58.200 0.064 0.000 1.005 54 S CB -0.197 63.042 63.200 0.066 0.000 0.867 54 S HN 0.441 nan 8.310 nan 0.000 0.449 55 E N 0.716 120.995 120.200 0.132 0.000 2.152 55 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 55 E C 2.006 178.693 176.600 0.145 0.000 0.983 55 E CA 0.532 57.049 56.400 0.195 0.000 0.818 55 E CB -0.177 29.699 29.700 0.293 0.000 0.758 55 E HN 0.379 nan 8.360 nan 0.000 0.467 56 L N 0.540 121.830 121.223 0.112 0.000 2.056 56 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 56 L C 2.299 179.209 176.870 0.066 0.000 1.078 56 L CA 0.901 55.790 54.840 0.082 0.000 0.749 56 L CB -0.195 41.903 42.059 0.066 0.000 0.901 56 L HN 0.208 nan 8.230 nan 0.000 0.433 57 L N -1.542 119.720 121.223 0.066 0.000 2.109 57 L HA -0.225 4.115 4.340 -0.000 0.000 0.207 57 L C 2.667 179.589 176.870 0.086 0.000 1.086 57 L CA 0.896 55.777 54.840 0.068 0.000 0.760 57 L CB -0.534 41.553 42.059 0.046 0.000 0.910 57 L HN 0.397 nan 8.230 nan 0.000 0.437 58 C N 0.044 119.380 119.300 0.060 0.000 2.446 58 C HA -0.126 4.334 4.460 -0.000 0.000 0.277 58 C C 2.636 177.638 174.990 0.020 0.000 1.275 58 C CA 0.589 59.634 59.018 0.045 0.000 1.727 58 C CB -0.664 27.071 27.740 -0.008 0.000 2.010 58 C HN 0.514 nan 8.230 nan 0.000 0.486 59 E N 1.118 121.299 120.200 -0.032 0.000 2.051 59 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 59 E C 2.363 178.964 176.600 0.001 0.000 0.991 59 E CA 1.429 57.783 56.400 -0.076 0.000 0.799 59 E CB -0.283 29.389 29.700 -0.047 0.000 0.748 59 E HN 0.660 nan 8.360 nan 0.000 0.449 60 A N 0.978 123.830 122.820 0.053 0.000 1.902 60 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 60 A C 2.002 179.661 177.584 0.125 0.000 1.181 60 A CA 1.150 53.244 52.037 0.096 0.000 0.623 60 A CB -0.718 18.338 19.000 0.094 0.000 0.818 60 A HN 0.342 nan 8.150 nan 0.000 0.443 61 F N 0.690 120.653 119.950 0.022 0.000 2.102 61 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 61 F C 1.881 177.706 175.800 0.042 0.000 1.105 61 F CA 1.777 59.791 58.000 0.024 0.000 1.239 61 F CB -0.384 38.606 39.000 -0.017 0.000 0.991 61 F HN 0.134 nan 8.300 nan 0.000 0.474 62 L N -0.408 120.710 121.223 -0.175 0.000 2.083 62 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 62 L C 2.562 179.315 176.870 -0.195 0.000 1.083 62 L CA 1.685 56.386 54.840 -0.233 0.000 0.752 62 L CB -1.048 40.933 42.059 -0.129 0.000 0.899 62 L HN 0.316 nan 8.230 nan 0.000 0.433 63 H N 0.192 119.133 119.070 -0.216 0.000 2.321 63 H HA -0.128 4.428 4.556 0.000 0.000 0.300 63 H C 2.114 177.325 175.328 -0.195 0.000 1.087 63 H CA 1.636 57.555 56.048 -0.214 0.000 1.319 63 H CB 0.036 29.700 29.762 -0.164 0.000 1.379 63 H HN 0.236 nan 8.280 nan 0.000 0.501 64 A N -0.104 122.515 122.820 -0.335 0.000 1.902 64 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 64 A C 2.380 179.766 177.584 -0.330 0.000 1.181 64 A CA 1.461 53.291 52.037 -0.345 0.000 0.623 64 A CB -1.213 17.695 19.000 -0.153 0.000 0.818 64 A HN 0.541 nan 8.150 nan 0.000 0.443 65 F N 1.291 120.909 119.950 -0.552 0.000 2.128 65 F HA -0.112 4.415 4.527 -0.000 0.000 0.295 65 F C 2.722 178.367 175.800 -0.260 0.000 1.100 65 F CA 2.313 60.036 58.000 -0.463 0.000 1.260 65 F CB -0.208 38.362 39.000 -0.717 0.000 1.009 65 F HN 0.331 nan 8.300 nan 0.000 0.476 66 T N -3.625 110.852 114.554 -0.129 0.000 3.037 66 T HA 0.333 4.683 4.350 -0.000 0.000 0.252 66 T C 1.706 176.384 174.700 -0.037 0.000 1.073 66 T CA 0.608 62.693 62.100 -0.025 0.000 1.091 66 T CB 0.084 69.051 68.868 0.165 0.000 0.935 66 T HN 0.570 nan 8.240 nan 0.000 0.488 67 G N 1.949 110.596 108.800 -0.255 0.000 2.176 67 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 67 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 67 G C 0.000 174.616 174.900 -0.473 0.000 0.979 67 G CA 0.150 45.069 45.100 -0.302 0.000 0.641 67 G HN 1.084 nan 8.290 nan 0.000 0.530 68 Q N 0.665 120.011 119.800 -0.756 0.000 2.364 68 Q HA 0.496 4.836 4.340 -0.000 0.000 0.267 68 Q C -2.476 173.188 176.000 -0.560 0.000 0.999 68 Q CA -1.364 53.626 55.803 -1.355 0.000 0.886 68 Q CB 0.504 28.630 28.738 -1.020 0.000 1.243 68 Q HN 0.243 nan 8.270 nan 0.000 0.415 69 P HA -0.035 nan 4.420 nan 0.000 0.266 69 P C -0.797 176.380 177.300 -0.205 0.000 1.195 69 P CA 0.197 63.134 63.100 -0.273 0.000 0.768 69 P CB 0.441 31.987 31.700 -0.257 0.000 0.838 70 L N 4.737 125.811 121.223 -0.247 0.000 2.399 70 L HA 0.411 4.751 4.340 -0.000 0.000 0.266 70 L C -1.650 175.151 176.870 -0.115 0.000 1.114 70 L CA -1.942 52.766 54.840 -0.221 0.000 0.804 70 L CB 0.264 42.117 42.059 -0.343 0.000 1.146 70 L HN 0.295 nan 8.230 nan 0.000 0.451 71 P HA 0.148 nan 4.420 nan 0.000 0.279 71 P C -1.598 175.695 177.300 -0.012 0.000 1.239 71 P CA -0.506 62.594 63.100 -0.001 0.000 0.789 71 P CB 1.039 32.783 31.700 0.074 0.000 0.933 72 D N 0.569 120.963 120.400 -0.010 0.000 2.437 72 D HA 0.115 4.755 4.640 -0.000 0.000 0.259 72 D C 0.554 176.857 176.300 0.005 0.000 1.118 72 D CA -0.457 53.536 54.000 -0.012 0.000 1.017 72 D CB 0.105 40.895 40.800 -0.018 0.000 1.120 72 D HN 0.080 nan 8.370 nan 0.000 0.541 73 D N -0.072 120.329 120.400 0.002 0.000 2.158 73 D HA -0.177 4.462 4.640 -0.000 0.000 0.197 73 D C 1.936 178.240 176.300 0.005 0.000 0.995 73 D CA 2.186 56.190 54.000 0.006 0.000 0.846 73 D CB -0.574 40.226 40.800 0.000 0.000 0.941 73 D HN 0.562 nan 8.370 nan 0.000 0.456 74 A N 1.057 123.879 122.820 0.002 0.000 1.933 74 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 74 A C 1.820 179.408 177.584 0.007 0.000 1.175 74 A CA 1.639 53.677 52.037 0.001 0.000 0.628 74 A CB -0.339 18.660 19.000 -0.001 0.000 0.814 74 A HN 0.043 nan 8.150 nan 0.000 0.444 75 D N -0.039 120.370 120.400 0.014 0.000 2.178 75 D HA -0.067 4.573 4.640 -0.000 0.000 0.201 75 D C 0.882 177.210 176.300 0.048 0.000 0.980 75 D CA 0.783 54.800 54.000 0.028 0.000 0.842 75 D CB -0.238 40.581 40.800 0.032 0.000 0.948 75 D HN 0.429 nan 8.370 nan 0.000 0.472 76 L N 0.684 121.934 121.223 0.044 0.000 2.821 76 L HA 0.229 4.568 4.340 -0.000 0.000 0.239 76 L C 1.096 177.955 176.870 -0.018 0.000 1.391 76 L CA 0.235 55.099 54.840 0.039 0.000 1.231 76 L CB -0.033 42.056 42.059 0.051 0.000 1.598 76 L HN -0.183 nan 8.230 nan 0.000 0.428 77 R N -0.867 119.621 120.500 -0.020 0.000 2.471 77 R HA 0.170 4.510 4.340 -0.000 0.000 0.326 77 R C -0.238 176.044 176.300 -0.030 0.000 0.875 77 R CA -0.260 55.818 56.100 -0.036 0.000 1.102 77 R CB 0.801 31.088 30.300 -0.022 0.000 1.749 77 R HN 0.190 nan 8.270 nan 0.000 0.487 78 K N 2.112 122.505 120.400 -0.012 0.000 2.138 78 K HA 0.144 4.464 4.320 -0.000 0.000 0.263 78 K C 0.247 176.851 176.600 0.007 0.000 0.965 78 K CA -0.778 55.512 56.287 0.005 0.000 0.868 78 K CB 1.313 33.828 32.500 0.026 0.000 1.083 78 K HN -0.057 nan 8.250 nan 0.000 0.443 79 E N 2.400 122.608 120.200 0.014 0.000 2.563 79 E HA -0.136 4.214 4.350 -0.000 0.000 0.260 79 E C 0.847 177.497 176.600 0.083 0.000 1.391 79 E CA 0.097 56.511 56.400 0.024 0.000 1.079 79 E CB 0.224 29.941 29.700 0.029 0.000 0.984 79 E HN 0.621 nan 8.360 nan 0.000 0.563 80 R N 0.180 120.744 120.500 0.107 0.000 2.200 80 R HA -0.023 4.317 4.340 -0.000 0.000 0.208 80 R C 1.836 178.295 176.300 0.265 0.000 1.033 80 R CA 1.540 57.763 56.100 0.204 0.000 1.000 80 R CB -0.689 29.723 30.300 0.187 0.000 0.906 80 R HN 0.514 nan 8.270 nan 0.000 0.462 81 S N -1.480 114.326 115.700 0.176 0.000 2.522 81 S HA 0.002 4.472 4.470 -0.000 0.000 0.227 81 S C 0.293 175.016 174.600 0.205 0.000 0.986 81 S CA 0.631 58.936 58.200 0.175 0.000 0.929 81 S CB 0.081 63.339 63.200 0.097 0.000 0.769 81 S HN 0.347 nan 8.310 nan 0.000 0.529 82 D N 1.102 121.602 120.400 0.167 0.000 2.997 82 D HA 0.174 4.814 4.640 -0.000 0.000 0.362 82 D C 0.752 177.103 176.300 0.086 0.000 1.298 82 D CA -0.184 53.884 54.000 0.112 0.000 0.756 82 D CB 0.454 41.296 40.800 0.070 0.000 1.216 82 D HN 0.582 nan 8.370 nan 0.000 0.496 83 E N -0.266 119.997 120.200 0.106 0.000 2.340 83 E HA 0.095 4.445 4.350 -0.000 0.000 0.194 83 E C 0.483 177.056 176.600 -0.045 0.000 0.996 83 E CA -0.004 56.458 56.400 0.103 0.000 0.869 83 E CB 0.299 30.147 29.700 0.247 0.000 0.835 83 E HN 0.283 nan 8.360 nan 0.000 0.493 84 I N 3.526 123.914 120.570 -0.303 0.000 2.741 84 I HA 0.045 4.215 4.170 -0.000 0.000 0.288 84 I C -2.053 173.929 176.117 -0.226 0.000 1.192 84 I CA -1.897 59.070 61.300 -0.555 0.000 1.426 84 I CB 0.012 37.568 38.000 -0.741 0.000 1.367 84 I HN -0.074 nan 8.210 nan 0.000 0.563 85 P HA -0.035 nan 4.420 nan 0.000 0.264 85 P C 0.504 177.764 177.300 -0.066 0.000 1.183 85 P CA 0.023 63.083 63.100 -0.066 0.000 0.763 85 P CB 0.482 32.150 31.700 -0.054 0.000 0.807 86 E N 2.837 123.015 120.200 -0.036 0.000 2.114 86 E HA -0.249 4.101 4.350 -0.000 0.000 0.199 86 E C 1.967 178.558 176.600 -0.014 0.000 1.008 86 E CA 2.074 58.460 56.400 -0.023 0.000 0.810 86 E CB -0.816 28.877 29.700 -0.012 0.000 0.739 86 E HN 0.534 nan 8.360 nan 0.000 0.456 87 A N 1.122 123.932 122.820 -0.016 0.000 1.933 87 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 87 A C 2.388 179.991 177.584 0.032 0.000 1.175 87 A CA 2.040 54.078 52.037 0.000 0.000 0.628 87 A CB -0.448 18.543 19.000 -0.014 0.000 0.814 87 A HN 0.277 nan 8.150 nan 0.000 0.444 88 A N -0.220 122.606 122.820 0.009 0.000 1.897 88 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 88 A C 2.089 179.755 177.584 0.136 0.000 1.181 88 A CA 1.597 53.698 52.037 0.106 0.000 0.620 88 A CB -0.386 18.595 19.000 -0.031 0.000 0.821 88 A HN 0.506 nan 8.150 nan 0.000 0.443 89 K N -0.537 119.871 120.400 0.014 0.000 2.103 89 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 89 K C 2.100 178.702 176.600 0.004 0.000 1.048 89 K CA 1.617 57.896 56.287 -0.014 0.000 0.930 89 K CB -0.077 32.404 32.500 -0.032 0.000 0.716 89 K HN 0.504 nan 8.250 nan 0.000 0.444 90 E N 1.493 121.705 120.200 0.019 0.000 2.047 90 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 90 E C 1.726 178.339 176.600 0.021 0.000 0.987 90 E CA 1.239 57.648 56.400 0.016 0.000 0.799 90 E CB -0.205 29.506 29.700 0.018 0.000 0.752 90 E HN 0.245 nan 8.360 nan 0.000 0.449 91 I N -0.018 120.592 120.570 0.067 0.000 2.208 91 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 91 I C 2.498 178.591 176.117 -0.038 0.000 1.097 91 I CA 1.254 62.594 61.300 0.067 0.000 1.363 91 I CB -0.260 37.879 38.000 0.231 0.000 1.051 91 I HN 0.219 nan 8.210 nan 0.000 0.413 92 M N -0.316 119.250 119.600 -0.058 0.000 2.086 92 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 92 M C 2.482 178.698 176.300 -0.138 0.000 1.067 92 M CA 1.822 57.007 55.300 -0.192 0.000 1.116 92 M CB -0.426 32.046 32.600 -0.213 0.000 1.348 92 M HN 0.056 nan 8.290 nan 0.000 0.407 93 R N 0.080 120.535 120.500 -0.074 0.000 2.091 93 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 93 R C 1.994 178.265 176.300 -0.049 0.000 1.136 93 R CA 1.155 57.225 56.100 -0.049 0.000 0.959 93 R CB -0.309 29.977 30.300 -0.023 0.000 0.856 93 R HN 0.347 nan 8.270 nan 0.000 0.437 94 E N 0.015 120.187 120.200 -0.046 0.000 2.338 94 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 94 E C 1.645 178.209 176.600 -0.060 0.000 1.007 94 E CA 0.959 57.334 56.400 -0.041 0.000 0.849 94 E CB 0.058 29.742 29.700 -0.027 0.000 0.774 94 E HN 0.426 nan 8.360 nan 0.000 0.506 95 M N -1.299 118.244 119.600 -0.094 0.000 2.509 95 M HA 0.107 4.587 4.480 -0.000 0.000 0.250 95 M C 1.000 177.239 176.300 -0.102 0.000 1.132 95 M CA 0.701 55.930 55.300 -0.117 0.000 1.080 95 M CB 0.766 33.250 32.600 -0.193 0.000 1.408 95 M HN 0.223 nan 8.290 nan 0.000 0.484 96 G N 1.443 110.193 108.800 -0.084 0.000 2.179 96 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 96 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 96 G C 0.033 174.896 174.900 -0.062 0.000 0.990 96 G CA -0.544 44.521 45.100 -0.057 0.000 0.646 96 G HN 0.407 nan 8.290 nan 0.000 0.517 97 I N 1.637 122.136 120.570 -0.119 0.000 2.304 97 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 97 I C 0.181 176.245 176.117 -0.087 0.000 1.018 97 I CA -0.941 60.270 61.300 -0.147 0.000 1.260 97 I CB 1.229 38.992 38.000 -0.394 0.000 1.390 97 I HN 0.079 nan 8.210 nan 0.000 0.475 98 N N 9.798 128.511 118.700 0.022 0.000 2.401 98 N HA 0.160 4.900 4.740 -0.000 0.000 0.255 98 N C -1.600 173.982 175.510 0.119 0.000 1.110 98 N CA -2.134 50.953 53.050 0.062 0.000 0.949 98 N CB 1.095 39.637 38.487 0.092 0.000 1.110 98 N HN 0.312 nan 8.380 nan 0.000 0.490 99 P HA -0.031 nan 4.420 nan 0.000 0.233 99 P C 0.338 177.763 177.300 0.208 0.000 1.167 99 P CA 0.770 63.943 63.100 0.121 0.000 0.770 99 P CB 0.620 32.329 31.700 0.015 0.000 0.837 100 E N -0.030 120.264 120.200 0.156 0.000 2.158 100 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 100 E C 1.636 178.331 176.600 0.159 0.000 0.982 100 E CA 1.546 58.032 56.400 0.143 0.000 0.823 100 E CB -0.730 29.024 29.700 0.091 0.000 0.766 100 E HN 0.395 nan 8.360 nan 0.000 0.468 101 T N -3.165 111.499 114.554 0.183 0.000 3.129 101 T HA 0.049 4.399 4.350 -0.000 0.000 0.267 101 T C 0.200 175.033 174.700 0.221 0.000 1.018 101 T CA -0.605 61.587 62.100 0.154 0.000 0.903 101 T CB -0.309 68.627 68.868 0.114 0.000 1.067 101 T HN 0.140 nan 8.240 nan 0.000 0.549 102 W N 2.652 124.019 121.300 0.111 0.000 2.304 102 W HA 0.377 5.037 4.660 -0.000 0.000 0.313 102 W C -0.427 176.197 176.519 0.174 0.000 1.323 102 W CA -0.497 56.946 57.345 0.164 0.000 1.223 102 W CB 0.563 30.159 29.460 0.228 0.000 1.237 102 W HN 0.256 nan 8.180 nan 0.000 0.535 103 E N 5.086 125.056 120.200 -0.383 0.000 2.301 103 E HA 0.191 4.541 4.350 -0.000 0.000 0.275 103 E C -1.223 175.210 176.600 -0.278 0.000 1.030 103 E CA -0.088 56.087 56.400 -0.375 0.000 0.852 103 E CB 1.112 30.613 29.700 -0.332 0.000 1.060 103 E HN 0.438 nan 8.360 nan 0.000 0.401 104 Y N 0.000 120.279 120.300 -0.035 0.000 2.660 104 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 104 Y CA 0.000 58.148 58.100 0.079 0.000 1.940 104 Y CB 0.000 38.663 38.460 0.338 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758