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 1qo3_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHASMAE PKTVYWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.280 176.300 -0.033 0.000 1.140 0 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 0 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 1 I N 3.150 123.701 120.570 -0.033 0.000 2.743 1 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 1 I C -1.558 174.588 176.117 0.048 0.000 1.343 1 I CA -0.203 61.096 61.300 -0.000 0.000 1.038 1 I CB 2.314 40.307 38.000 -0.012 0.000 1.311 1 I HN 0.755 nan 8.210 nan 0.000 0.426 2 Q N 6.489 126.344 119.800 0.093 0.000 2.312 2 Q HA 0.530 4.870 4.340 -0.000 0.000 0.263 2 Q C -1.423 174.692 176.000 0.191 0.000 0.995 2 Q CA -0.974 54.937 55.803 0.179 0.000 0.853 2 Q CB 2.698 31.523 28.738 0.145 0.000 1.300 2 Q HN 0.425 nan 8.270 nan 0.000 0.448 3 K N 1.517 122.082 120.400 0.276 0.000 2.345 3 K HA 0.319 4.639 4.320 -0.000 0.000 0.255 3 K C -0.457 176.269 176.600 0.211 0.000 0.934 3 K CA -0.591 55.826 56.287 0.216 0.000 0.801 3 K CB 1.775 34.400 32.500 0.208 0.000 1.137 3 K HN 0.636 nan 8.250 nan 0.000 0.424 4 T N 0.430 115.069 114.554 0.141 0.000 2.901 4 T HA 0.223 4.573 4.350 -0.000 0.000 0.301 4 T C -2.061 172.668 174.700 0.048 0.000 1.012 4 T CA -1.551 60.603 62.100 0.090 0.000 1.135 4 T CB 0.474 69.388 68.868 0.077 0.000 0.936 4 T HN 0.295 nan 8.240 nan 0.000 0.539 5 P HA 0.149 nan 4.420 nan 0.000 0.271 5 P C -0.690 176.621 177.300 0.017 0.000 1.216 5 P CA -0.396 62.701 63.100 -0.006 0.000 0.771 5 P CB 0.634 32.200 31.700 -0.224 0.000 0.864 6 Q N 2.571 122.398 119.800 0.044 0.000 2.257 6 Q HA 0.505 4.845 4.340 -0.000 0.000 0.255 6 Q C 0.103 176.114 176.000 0.017 0.000 0.920 6 Q CA -0.352 55.466 55.803 0.026 0.000 0.927 6 Q CB 1.380 30.128 28.738 0.017 0.000 1.229 6 Q HN 0.488 nan 8.270 nan 0.000 0.433 7 I N 1.603 122.195 120.570 0.036 0.000 2.569 7 I HA 0.366 4.535 4.170 -0.000 0.000 0.296 7 I C -0.147 176.042 176.117 0.121 0.000 1.028 7 I CA -0.688 60.649 61.300 0.062 0.000 1.082 7 I CB 1.908 39.929 38.000 0.035 0.000 1.264 7 I HN 0.268 nan 8.210 nan 0.000 0.429 8 Q N 4.560 124.484 119.800 0.207 0.000 2.305 8 Q HA 0.599 4.939 4.340 -0.000 0.000 0.271 8 Q C -1.573 174.659 176.000 0.385 0.000 1.046 8 Q CA -0.745 55.242 55.803 0.307 0.000 0.798 8 Q CB 3.639 32.601 28.738 0.373 0.000 1.286 8 Q HN 0.387 nan 8.270 nan 0.000 0.435 9 V N 3.602 123.731 119.914 0.359 0.000 2.487 9 V HA 0.636 4.756 4.120 -0.000 0.000 0.298 9 V C -1.167 175.210 176.094 0.473 0.000 1.028 9 V CA -0.617 61.840 62.300 0.262 0.000 0.860 9 V CB 0.785 32.729 31.823 0.202 0.000 0.991 9 V HN 0.744 nan 8.190 nan 0.000 0.427 10 Y N 1.516 121.935 120.300 0.198 0.000 2.689 10 Y HA 0.794 5.344 4.550 -0.000 0.000 0.333 10 Y C -0.297 175.642 175.900 0.064 0.000 1.208 10 Y CA -1.350 56.921 58.100 0.284 0.000 1.055 10 Y CB 1.062 39.634 38.460 0.187 0.000 1.304 10 Y HN 0.542 nan 8.280 nan 0.000 0.455 11 S N 0.340 116.210 115.700 0.284 0.000 2.608 11 S HA 0.492 4.962 4.470 -0.000 0.000 0.291 11 S C 0.655 175.334 174.600 0.132 0.000 1.146 11 S CA -0.676 57.572 58.200 0.080 0.000 1.043 11 S CB 2.227 65.586 63.200 0.265 0.000 1.037 11 S HN 0.929 nan 8.310 nan 0.000 0.520 12 R N 1.058 121.546 120.500 -0.021 0.000 2.081 12 R HA 0.031 4.371 4.340 -0.000 0.000 0.235 12 R C -0.111 175.998 176.300 -0.318 0.000 1.131 12 R CA 1.642 57.625 56.100 -0.195 0.000 0.960 12 R CB -0.764 29.314 30.300 -0.370 0.000 0.856 12 R HN 0.892 nan 8.270 nan 0.000 0.436 13 H N -1.256 117.875 119.070 0.102 0.000 2.670 13 H HA 0.422 4.978 4.556 -0.001 0.000 0.361 13 H C -2.375 173.028 175.328 0.125 0.000 1.169 13 H CA -2.604 53.496 56.048 0.087 0.000 1.198 13 H CB 1.445 31.232 29.762 0.042 0.000 1.700 13 H HN -0.034 nan 8.280 nan 0.000 0.542 14 P HA -0.022 nan 4.420 nan 0.000 0.262 14 P C -2.406 175.013 177.300 0.198 0.000 1.182 14 P CA -0.701 62.514 63.100 0.192 0.000 0.761 14 P CB 0.052 31.832 31.700 0.133 0.000 0.795 15 P HA 0.213 nan 4.420 nan 0.000 0.277 15 P C -0.981 176.409 177.300 0.151 0.000 1.240 15 P CA -0.264 62.981 63.100 0.243 0.000 0.798 15 P CB 1.082 33.086 31.700 0.507 0.000 0.979 16 E N 0.399 120.657 120.200 0.096 0.000 2.415 16 E HA 0.207 4.557 4.350 -0.000 0.000 0.302 16 E C -0.872 175.745 176.600 0.027 0.000 0.907 16 E CA -0.945 55.491 56.400 0.060 0.000 0.798 16 E CB 0.168 29.888 29.700 0.034 0.000 1.315 16 E HN 0.206 nan 8.360 nan 0.000 0.396 17 N N 2.037 120.766 118.700 0.050 0.000 2.151 17 N HA -0.012 4.728 4.740 -0.000 0.000 0.265 17 N C 1.236 176.744 175.510 -0.003 0.000 1.254 17 N CA 2.233 55.305 53.050 0.035 0.000 0.823 17 N CB 0.632 39.153 38.487 0.056 0.000 1.061 17 N HN 1.061 nan 8.380 nan 0.000 0.472 18 G N 0.883 109.670 108.800 -0.023 0.000 2.234 18 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 18 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 18 G C 0.218 175.079 174.900 -0.065 0.000 0.987 18 G CA 0.693 45.773 45.100 -0.034 0.000 0.625 18 G HN 0.675 nan 8.290 nan 0.000 0.532 19 K N 1.705 122.053 120.400 -0.088 0.000 2.264 19 K HA 0.499 4.819 4.320 -0.000 0.000 0.277 19 K C -2.326 174.171 176.600 -0.172 0.000 1.067 19 K CA -2.144 54.081 56.287 -0.102 0.000 0.900 19 K CB 1.030 33.485 32.500 -0.075 0.000 1.124 19 K HN 0.020 nan 8.250 nan 0.000 0.469 20 P HA -0.071 nan 4.420 nan 0.000 0.264 20 P C -0.845 176.344 177.300 -0.185 0.000 1.179 20 P CA 0.249 63.240 63.100 -0.182 0.000 0.763 20 P CB 0.504 32.146 31.700 -0.097 0.000 0.806 21 N N 1.653 120.205 118.700 -0.247 0.000 3.344 21 N HA 0.428 5.168 4.740 -0.000 0.000 0.296 21 N C -1.813 173.739 175.510 0.070 0.000 1.571 21 N CA -0.393 52.599 53.050 -0.098 0.000 0.844 21 N CB 1.260 39.593 38.487 -0.256 0.000 1.718 21 N HN 0.010 nan 8.380 nan 0.000 0.589 22 I N 2.323 122.997 120.570 0.173 0.000 2.418 22 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 22 I C -0.447 175.674 176.117 0.006 0.000 1.008 22 I CA -0.632 60.739 61.300 0.119 0.000 1.104 22 I CB 1.164 39.160 38.000 -0.007 0.000 1.264 22 I HN 0.415 nan 8.210 nan 0.000 0.438 23 L N 8.247 129.317 121.223 -0.255 0.000 2.292 23 L HA 0.456 4.796 4.340 -0.000 0.000 0.284 23 L C -0.288 176.289 176.870 -0.488 0.000 1.065 23 L CA 0.194 54.545 54.840 -0.815 0.000 0.806 23 L CB 0.390 41.597 42.059 -1.419 0.000 1.175 23 L HN 0.450 nan 8.230 nan 0.000 0.431 24 N N 3.619 121.960 118.700 -0.599 0.000 2.314 24 N HA 0.400 5.139 4.740 -0.000 0.000 0.304 24 N C -1.475 173.716 175.510 -0.531 0.000 1.073 24 N CA -0.340 52.358 53.050 -0.586 0.000 0.822 24 N CB 1.980 39.884 38.487 -0.973 0.000 1.280 24 N HN 0.591 nan 8.380 nan 0.000 0.489 25 c N 3.415 121.883 118.600 -0.221 0.000 2.407 25 c HA 0.391 4.961 4.570 -0.000 0.000 0.328 25 c C -1.133 173.058 174.090 0.168 0.000 1.137 25 c CA -0.708 55.599 56.329 -0.037 0.000 1.390 25 c CB -1.205 41.281 42.510 -0.039 0.000 1.989 25 c HN 0.673 nan 8.230 nan 0.000 0.432 26 Y N 5.902 126.287 120.300 0.142 0.000 2.353 26 Y HA 0.668 5.218 4.550 0.000 0.000 0.340 26 Y C -0.562 175.457 175.900 0.199 0.000 0.972 26 Y CA -0.587 57.647 58.100 0.224 0.000 1.157 26 Y CB 1.162 39.830 38.460 0.348 0.000 1.157 26 Y HN 0.514 nan 8.280 nan 0.000 0.495 27 V N 6.426 126.385 119.914 0.076 0.000 2.448 27 V HA 0.639 4.759 4.120 -0.000 0.000 0.295 27 V C -0.110 176.020 176.094 0.060 0.000 1.025 27 V CA -0.408 61.913 62.300 0.035 0.000 0.859 27 V CB 1.492 33.349 31.823 0.056 0.000 0.988 27 V HN 0.875 nan 8.190 nan 0.000 0.431 28 T N 0.589 115.153 114.554 0.016 0.000 2.838 28 T HA 0.550 4.900 4.350 -0.000 0.000 0.292 28 T C -0.235 174.547 174.700 0.137 0.000 1.113 28 T CA -0.681 61.431 62.100 0.021 0.000 1.008 28 T CB 1.786 70.497 68.868 -0.262 0.000 1.259 28 T HN 0.588 nan 8.240 nan 0.000 0.520 29 Q N 0.027 119.854 119.800 0.045 0.000 2.457 29 Q HA -0.170 4.170 4.340 -0.000 0.000 0.283 29 Q C -0.796 175.291 176.000 0.144 0.000 1.234 29 Q CA 0.638 56.477 55.803 0.061 0.000 0.877 29 Q CB -2.089 26.682 28.738 0.055 0.000 1.250 29 Q HN 0.700 nan 8.270 nan 0.000 0.481 30 F N -2.238 117.769 119.950 0.096 0.000 2.523 30 F HA 0.891 5.417 4.527 -0.001 0.000 0.329 30 F C -0.024 175.941 175.800 0.275 0.000 1.061 30 F CA -1.117 56.900 58.000 0.029 0.000 0.967 30 F CB 1.501 40.306 39.000 -0.326 0.000 1.218 30 F HN 0.028 nan 8.300 nan 0.000 0.480 31 H N 0.915 120.266 119.070 0.468 0.000 3.140 31 H HA 0.292 4.848 4.556 -0.000 0.000 0.336 31 H C -3.135 172.499 175.328 0.510 0.000 1.142 31 H CA -1.438 54.889 56.048 0.465 0.000 1.308 31 H CB 2.991 32.938 29.762 0.308 0.000 1.970 31 H HN 0.510 nan 8.280 nan 0.000 0.521 32 P HA 0.098 nan 4.420 nan 0.000 0.273 32 P C -2.172 175.219 177.300 0.151 0.000 1.250 32 P CA -1.033 62.174 63.100 0.178 0.000 0.793 32 P CB 0.854 32.661 31.700 0.179 0.000 1.011 33 P HA -0.137 nan 4.420 nan 0.000 0.220 33 P C 0.091 177.334 177.300 -0.095 0.000 1.148 33 P CA 1.280 63.983 63.100 -0.660 0.000 0.803 33 P CB -0.457 30.328 31.700 -1.524 0.000 0.782 34 H N 0.601 119.600 119.070 -0.117 0.000 3.070 34 H HA 0.312 4.868 4.556 0.000 0.000 0.313 34 H C 0.559 175.877 175.328 -0.018 0.000 0.997 34 H CA 0.655 56.653 56.048 -0.084 0.000 1.438 34 H CB -0.385 29.304 29.762 -0.121 0.000 1.455 34 H HN 0.138 nan 8.280 nan 0.000 0.575 35 I N 1.240 121.838 120.570 0.048 0.000 2.828 35 I HA 0.197 4.367 4.170 -0.000 0.000 0.295 35 I C -1.386 174.697 176.117 -0.056 0.000 1.459 35 I CA -0.612 60.675 61.300 -0.022 0.000 1.015 35 I CB 2.045 39.898 38.000 -0.245 0.000 1.345 35 I HN 0.653 nan 8.210 nan 0.000 0.449 36 E N 7.258 127.417 120.200 -0.067 0.000 2.191 36 E HA 0.575 4.925 4.350 -0.000 0.000 0.263 36 E C -1.715 174.839 176.600 -0.076 0.000 0.881 36 E CA -0.576 55.788 56.400 -0.060 0.000 0.757 36 E CB 1.488 31.161 29.700 -0.044 0.000 1.147 36 E HN 0.480 nan 8.360 nan 0.000 0.414 37 I N 3.590 124.117 120.570 -0.071 0.000 2.433 37 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 37 I C -0.483 175.597 176.117 -0.060 0.000 1.001 37 I CA -0.706 60.550 61.300 -0.073 0.000 1.119 37 I CB 2.019 39.977 38.000 -0.069 0.000 1.289 37 I HN 0.467 nan 8.210 nan 0.000 0.438 38 Q N 6.135 125.898 119.800 -0.061 0.000 2.304 38 Q HA 0.569 4.909 4.340 -0.000 0.000 0.270 38 Q C -1.223 174.742 176.000 -0.060 0.000 1.035 38 Q CA -0.557 55.213 55.803 -0.055 0.000 0.781 38 Q CB 3.083 31.792 28.738 -0.048 0.000 1.261 38 Q HN 0.556 nan 8.270 nan 0.000 0.444 39 M N 3.573 123.140 119.600 -0.055 0.000 2.264 39 M HA 0.495 4.975 4.480 -0.000 0.000 0.352 39 M C -0.942 175.344 176.300 -0.024 0.000 1.173 39 M CA -0.370 54.898 55.300 -0.053 0.000 1.075 39 M CB 0.850 33.408 32.600 -0.070 0.000 1.621 39 M HN 0.365 nan 8.290 nan 0.000 0.457 40 L N 2.539 123.754 121.223 -0.013 0.000 2.354 40 L HA 0.632 4.972 4.340 -0.000 0.000 0.269 40 L C -0.443 176.432 176.870 0.008 0.000 1.005 40 L CA -0.857 53.981 54.840 -0.004 0.000 0.819 40 L CB 2.056 44.097 42.059 -0.030 0.000 1.311 40 L HN 0.608 nan 8.230 nan 0.000 0.423 41 K N 2.448 122.825 120.400 -0.038 0.000 2.450 41 K HA 0.305 4.625 4.320 -0.000 0.000 0.257 41 K C -0.612 175.899 176.600 -0.148 0.000 0.953 41 K CA -0.486 55.675 56.287 -0.210 0.000 0.844 41 K CB 0.717 33.163 32.500 -0.089 0.000 1.103 41 K HN 0.665 nan 8.250 nan 0.000 0.429 42 N N 3.259 121.858 118.700 -0.169 0.000 2.725 42 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 42 N C 0.518 176.025 175.510 -0.006 0.000 1.031 42 N CA 1.455 54.468 53.050 -0.063 0.000 0.720 42 N CB -1.403 37.044 38.487 -0.066 0.000 0.930 42 N HN 1.114 nan 8.380 nan 0.000 0.543 43 G N -1.286 107.530 108.800 0.027 0.000 2.175 43 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.265 43 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.265 43 G C 0.010 174.914 174.900 0.007 0.000 0.979 43 G CA 1.143 46.263 45.100 0.034 0.000 0.663 43 G HN 0.576 nan 8.290 nan 0.000 0.533 44 K N 0.463 120.859 120.400 -0.006 0.000 2.235 44 K HA 0.398 4.718 4.320 -0.000 0.000 0.266 44 K C 0.191 176.789 176.600 -0.003 0.000 0.980 44 K CA -0.821 55.464 56.287 -0.004 0.000 0.849 44 K CB 1.458 33.956 32.500 -0.003 0.000 1.098 44 K HN 0.122 nan 8.250 nan 0.000 0.445 45 K N 3.085 123.483 120.400 -0.005 0.000 2.405 45 K HA -0.001 4.319 4.320 -0.000 0.000 0.276 45 K C 0.023 176.625 176.600 0.004 0.000 1.099 45 K CA 0.296 56.580 56.287 -0.006 0.000 1.120 45 K CB -0.067 32.427 32.500 -0.011 0.000 0.877 45 K HN 0.417 nan 8.250 nan 0.000 0.472 46 I N 6.201 126.777 120.570 0.011 0.000 2.598 46 I HA -0.053 4.117 4.170 -0.000 0.000 0.284 46 I C -1.276 174.844 176.117 0.006 0.000 1.140 46 I CA -1.511 59.804 61.300 0.026 0.000 1.420 46 I CB 0.692 38.718 38.000 0.043 0.000 1.387 46 I HN 0.494 nan 8.210 nan 0.000 0.553 47 P HA -0.135 nan 4.420 nan 0.000 0.212 47 P C 0.209 177.503 177.300 -0.010 0.000 1.180 47 P CA 0.978 64.077 63.100 -0.001 0.000 0.906 47 P CB 0.154 31.857 31.700 0.005 0.000 0.782 48 K N 0.690 121.087 120.400 -0.005 0.000 2.167 48 K HA 0.251 4.570 4.320 -0.000 0.000 0.275 48 K C -1.239 175.339 176.600 -0.037 0.000 1.103 48 K CA -0.051 56.228 56.287 -0.015 0.000 0.963 48 K CB -0.640 31.860 32.500 -0.000 0.000 1.243 48 K HN -0.177 nan 8.250 nan 0.000 0.407 49 V N 4.299 124.176 119.914 -0.062 0.000 2.487 49 V HA 0.264 4.384 4.120 -0.000 0.000 0.298 49 V C -0.410 175.591 176.094 -0.155 0.000 1.028 49 V CA -0.860 61.374 62.300 -0.111 0.000 0.860 49 V CB 1.705 33.471 31.823 -0.095 0.000 0.991 49 V HN 0.677 nan 8.190 nan 0.000 0.427 50 E N 5.137 125.164 120.200 -0.289 0.000 2.202 50 E HA 0.754 5.103 4.350 -0.000 0.000 0.272 50 E C -1.036 175.324 176.600 -0.399 0.000 0.951 50 E CA -0.728 55.477 56.400 -0.325 0.000 0.813 50 E CB 2.361 31.852 29.700 -0.348 0.000 1.151 50 E HN 0.531 nan 8.360 nan 0.000 0.398 51 M N 1.161 120.649 119.600 -0.187 0.000 2.446 51 M HA 0.246 4.726 4.480 -0.000 0.000 0.294 51 M C -0.368 175.941 176.300 0.015 0.000 1.158 51 M CA -0.988 54.264 55.300 -0.079 0.000 0.899 51 M CB 2.327 34.906 32.600 -0.035 0.000 1.687 51 M HN 0.551 nan 8.290 nan 0.000 0.455 52 S N 0.424 116.177 115.700 0.089 0.000 2.576 52 S HA 0.177 4.647 4.470 -0.000 0.000 0.272 52 S C -0.306 174.332 174.600 0.064 0.000 1.352 52 S CA -0.579 57.683 58.200 0.104 0.000 1.021 52 S CB 0.492 63.783 63.200 0.152 0.000 0.887 52 S HN 0.609 nan 8.310 nan 0.000 0.542 53 D N 1.059 121.486 120.400 0.046 0.000 2.357 53 D HA 0.051 4.691 4.640 -0.000 0.000 0.242 53 D C 0.435 176.743 176.300 0.014 0.000 1.153 53 D CA -0.050 53.966 54.000 0.027 0.000 0.918 53 D CB 0.397 41.210 40.800 0.022 0.000 1.181 53 D HN 0.684 nan 8.370 nan 0.000 0.435 54 M N 1.257 120.875 119.600 0.030 0.000 2.286 54 M HA -0.092 4.387 4.480 -0.000 0.000 0.365 54 M C -0.781 175.536 176.300 0.027 0.000 1.443 54 M CA 1.115 56.456 55.300 0.067 0.000 0.951 54 M CB -0.045 32.613 32.600 0.097 0.000 1.961 54 M HN 0.161 nan 8.290 nan 0.000 0.468 55 S N 5.212 120.864 115.700 -0.080 0.000 2.541 55 S HA 0.792 5.262 4.470 -0.000 0.000 0.271 55 S C -1.300 172.983 174.600 -0.528 0.000 1.133 55 S CA -0.768 57.204 58.200 -0.379 0.000 0.876 55 S CB 1.628 64.419 63.200 -0.681 0.000 1.105 55 S HN 0.669 nan 8.310 nan 0.000 0.470 56 F N -0.231 119.420 119.950 -0.499 0.000 2.613 56 F HA 0.878 5.405 4.527 0.000 0.000 0.310 56 F C -0.062 175.685 175.800 -0.090 0.000 1.085 56 F CA -0.967 56.719 58.000 -0.523 0.000 0.945 56 F CB 0.806 39.126 39.000 -1.133 0.000 1.298 56 F HN 0.569 nan 8.300 nan 0.000 0.455 57 S N 1.060 116.892 115.700 0.220 0.000 2.713 57 S HA 0.397 4.866 4.470 -0.000 0.000 0.277 57 S C 0.656 175.232 174.600 -0.040 0.000 1.168 57 S CA -0.731 57.508 58.200 0.064 0.000 0.994 57 S CB 1.335 64.541 63.200 0.011 0.000 1.054 57 S HN 0.812 nan 8.310 nan 0.000 0.555 58 K N 0.498 120.789 120.400 -0.182 0.000 2.286 58 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 58 K C 1.008 177.252 176.600 -0.592 0.000 1.045 58 K CA 1.796 57.864 56.287 -0.364 0.000 0.935 58 K CB -0.515 31.824 32.500 -0.268 0.000 0.737 58 K HN 0.831 nan 8.250 nan 0.000 0.460 59 D N -1.834 118.354 120.400 -0.352 0.000 2.349 59 D HA -0.132 4.508 4.640 -0.000 0.000 0.224 59 D C 0.112 176.302 176.300 -0.184 0.000 1.029 59 D CA 0.060 53.875 54.000 -0.309 0.000 0.879 59 D CB -0.304 40.441 40.800 -0.093 0.000 0.906 59 D HN 0.440 nan 8.370 nan 0.000 0.528 60 W N -0.334 120.981 121.300 0.025 0.000 0.999 60 W HA -0.291 4.369 4.660 -0.000 0.000 0.229 60 W C 0.404 176.815 176.519 -0.181 0.000 0.956 60 W CA 0.370 57.633 57.345 -0.137 0.000 0.366 60 W CB -2.184 27.181 29.460 -0.159 0.000 1.957 60 W HN 0.179 nan 8.180 nan 0.000 1.176 61 S N 1.078 116.853 115.700 0.125 0.000 2.592 61 S HA 0.620 5.090 4.470 -0.000 0.000 0.271 61 S C -0.268 174.210 174.600 -0.204 0.000 1.326 61 S CA -0.562 57.688 58.200 0.083 0.000 1.024 61 S CB 0.907 64.168 63.200 0.101 0.000 0.921 61 S HN 0.062 nan 8.310 nan 0.000 0.527 62 F N 1.463 121.184 119.950 -0.381 0.000 2.378 62 F HA 0.597 5.123 4.527 -0.001 0.000 0.325 62 F C 0.220 175.603 175.800 -0.695 0.000 1.097 62 F CA -0.616 56.999 58.000 -0.642 0.000 1.079 62 F CB 0.858 39.246 39.000 -1.020 0.000 1.240 62 F HN 0.772 nan 8.300 nan 0.000 0.519 63 Y N 0.393 120.577 120.300 -0.193 0.000 2.571 63 Y HA 0.820 5.369 4.550 -0.001 0.000 0.341 63 Y C -1.570 174.453 175.900 0.204 0.000 1.076 63 Y CA -1.871 56.226 58.100 -0.005 0.000 1.029 63 Y CB 1.578 40.018 38.460 -0.034 0.000 1.308 63 Y HN 0.650 nan 8.280 nan 0.000 0.461 64 I N 2.869 123.696 120.570 0.429 0.000 2.842 64 I HA 0.534 4.704 4.170 -0.000 0.000 0.297 64 I C -2.369 174.001 176.117 0.422 0.000 1.380 64 I CA -1.121 60.391 61.300 0.354 0.000 1.018 64 I CB 2.239 40.415 38.000 0.293 0.000 1.311 64 I HN 0.839 nan 8.210 nan 0.000 0.439 65 L N 7.210 128.654 121.223 0.368 0.000 2.325 65 L HA 0.909 5.249 4.340 -0.000 0.000 0.281 65 L C -0.799 176.197 176.870 0.209 0.000 1.004 65 L CA -0.001 55.048 54.840 0.349 0.000 0.823 65 L CB 1.360 43.612 42.059 0.322 0.000 1.236 65 L HN 0.658 nan 8.230 nan 0.000 0.415 66 A N 3.625 126.520 122.820 0.125 0.000 2.340 66 A HA 0.880 5.200 4.320 -0.000 0.000 0.331 66 A C -1.355 176.213 177.584 -0.026 0.000 1.140 66 A CA -0.263 51.758 52.037 -0.027 0.000 0.801 66 A CB 0.674 19.646 19.000 -0.047 0.000 1.234 66 A HN 1.039 nan 8.150 nan 0.000 0.469 67 H N -1.639 117.389 119.070 -0.069 0.000 3.064 67 H HA 0.852 5.408 4.556 -0.001 0.000 0.352 67 H C -0.755 174.520 175.328 -0.088 0.000 1.260 67 H CA -0.103 55.875 56.048 -0.116 0.000 1.160 67 H CB 1.460 31.158 29.762 -0.106 0.000 1.879 67 H HN 0.734 nan 8.280 nan 0.000 0.544 68 T N 0.029 114.594 114.554 0.019 0.000 2.786 68 T HA 0.277 4.627 4.350 -0.000 0.000 0.316 68 T C -1.363 173.363 174.700 0.043 0.000 1.503 68 T CA -0.883 61.227 62.100 0.016 0.000 1.019 68 T CB 1.435 70.281 68.868 -0.036 0.000 1.415 68 T HN 0.757 nan 8.240 nan 0.000 0.496 69 E N 1.418 121.660 120.200 0.070 0.000 2.373 69 E HA 0.541 4.891 4.350 -0.000 0.000 0.267 69 E C -0.741 175.951 176.600 0.153 0.000 1.032 69 E CA -0.246 56.211 56.400 0.096 0.000 0.889 69 E CB 0.602 30.337 29.700 0.059 0.000 0.984 69 E HN 0.449 nan 8.360 nan 0.000 0.425 70 F N -1.402 118.442 119.950 -0.176 0.000 2.693 70 F HA 0.456 4.983 4.527 -0.001 0.000 0.309 70 F C -1.436 174.219 175.800 -0.241 0.000 1.129 70 F CA -1.016 56.832 58.000 -0.252 0.000 0.948 70 F CB 1.309 39.950 39.000 -0.598 0.000 1.315 70 F HN 0.114 nan 8.300 nan 0.000 0.447 71 T N 4.272 118.533 114.554 -0.489 0.000 2.892 71 T HA 0.434 4.783 4.350 -0.000 0.000 0.311 71 T C -2.931 171.517 174.700 -0.420 0.000 1.033 71 T CA -1.177 60.611 62.100 -0.520 0.000 0.991 71 T CB 1.302 70.064 68.868 -0.178 0.000 0.981 71 T HN 0.498 nan 8.240 nan 0.000 0.457 72 P HA 0.203 nan 4.420 nan 0.000 0.271 72 P C -0.088 177.276 177.300 0.107 0.000 1.220 72 P CA -0.062 62.984 63.100 -0.090 0.000 0.768 72 P CB 0.760 32.440 31.700 -0.033 0.000 0.848 73 T N -0.995 113.712 114.554 0.256 0.000 2.807 73 T HA 0.299 4.649 4.350 -0.000 0.000 0.277 73 T C 0.966 175.782 174.700 0.194 0.000 1.006 73 T CA -0.404 61.800 62.100 0.174 0.000 1.006 73 T CB 1.332 70.287 68.868 0.145 0.000 1.274 73 T HN 0.212 nan 8.240 nan 0.000 0.569 74 E N 0.124 120.400 120.200 0.127 0.000 2.216 74 E HA 0.032 4.381 4.350 -0.000 0.000 0.192 74 E C 1.784 178.444 176.600 0.099 0.000 0.988 74 E CA 1.712 58.175 56.400 0.105 0.000 0.834 74 E CB -0.326 29.413 29.700 0.066 0.000 0.772 74 E HN 0.854 nan 8.360 nan 0.000 0.479 75 T N -2.705 111.906 114.554 0.096 0.000 3.003 75 T HA 0.205 4.555 4.350 -0.000 0.000 0.261 75 T C 0.286 175.028 174.700 0.070 0.000 1.003 75 T CA -0.526 61.615 62.100 0.069 0.000 0.917 75 T CB 0.137 69.029 68.868 0.040 0.000 1.084 75 T HN -0.148 nan 8.240 nan 0.000 0.522 76 D N 3.663 124.126 120.400 0.105 0.000 2.372 76 D HA 0.315 4.955 4.640 -0.000 0.000 0.243 76 D C 0.441 176.769 176.300 0.047 0.000 1.121 76 D CA 0.528 54.549 54.000 0.036 0.000 0.898 76 D CB 1.592 42.424 40.800 0.054 0.000 1.202 76 D HN 0.497 nan 8.370 nan 0.000 0.428 77 T N -0.940 113.548 114.554 -0.110 0.000 2.918 77 T HA 0.625 4.975 4.350 -0.000 0.000 0.286 77 T C -0.838 173.713 174.700 -0.248 0.000 1.026 77 T CA -0.717 61.395 62.100 0.021 0.000 1.031 77 T CB 0.979 69.896 68.868 0.081 0.000 1.046 77 T HN 0.218 nan 8.240 nan 0.000 0.479 78 Y N 0.039 120.554 120.300 0.358 0.000 2.442 78 Y HA 0.734 5.284 4.550 0.000 0.000 0.344 78 Y C 0.186 176.212 175.900 0.210 0.000 0.976 78 Y CA -0.748 57.472 58.100 0.202 0.000 1.040 78 Y CB 2.391 40.870 38.460 0.033 0.000 1.228 78 Y HN 1.234 nan 8.280 nan 0.000 0.451 79 A N 0.937 123.836 122.820 0.132 0.000 2.593 79 A HA 0.775 5.095 4.320 -0.000 0.000 0.290 79 A C -1.822 175.703 177.584 -0.099 0.000 1.126 79 A CA -0.764 51.217 52.037 -0.093 0.000 0.695 79 A CB 1.398 20.076 19.000 -0.536 0.000 1.290 79 A HN 0.814 nan 8.150 nan 0.000 0.414 80 c N 0.719 119.235 118.600 -0.139 0.000 2.397 80 c HA 0.803 5.373 4.570 -0.000 0.000 0.325 80 c C -0.240 173.775 174.090 -0.124 0.000 1.201 80 c CA -0.478 55.790 56.329 -0.101 0.000 1.377 80 c CB 0.369 42.841 42.510 -0.063 0.000 2.038 80 c HN 0.875 nan 8.230 nan 0.000 0.457 81 R N 4.922 125.359 120.500 -0.106 0.000 2.387 81 R HA 0.769 5.109 4.340 -0.000 0.000 0.314 81 R C -1.666 174.587 176.300 -0.078 0.000 0.958 81 R CA -0.311 55.731 56.100 -0.097 0.000 0.846 81 R CB 1.420 31.668 30.300 -0.087 0.000 1.147 81 R HN 0.635 nan 8.270 nan 0.000 0.447 82 V N 4.936 124.806 119.914 -0.074 0.000 2.495 82 V HA 0.384 4.504 4.120 -0.000 0.000 0.298 82 V C -0.518 175.542 176.094 -0.057 0.000 1.031 82 V CA -0.822 61.429 62.300 -0.082 0.000 0.871 82 V CB 1.899 33.657 31.823 -0.109 0.000 0.988 82 V HN 0.729 nan 8.190 nan 0.000 0.432 83 K N 4.211 124.581 120.400 -0.050 0.000 2.307 83 K HA 0.591 4.911 4.320 -0.000 0.000 0.263 83 K C -0.944 175.664 176.600 0.012 0.000 0.973 83 K CA -0.652 55.621 56.287 -0.023 0.000 0.846 83 K CB 1.442 33.922 32.500 -0.033 0.000 1.100 83 K HN 0.771 nan 8.250 nan 0.000 0.438 84 H N 0.907 119.921 119.070 -0.093 0.000 2.974 84 H HA 0.202 4.758 4.556 -0.000 0.000 0.366 84 H C 0.138 175.439 175.328 -0.045 0.000 1.155 84 H CA -0.195 55.798 56.048 -0.091 0.000 1.186 84 H CB 2.182 31.863 29.762 -0.134 0.000 1.799 84 H HN 0.694 nan 8.280 nan 0.000 0.541 85 A N 2.722 125.233 122.820 -0.516 0.000 2.084 85 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 85 A C 2.037 179.551 177.584 -0.116 0.000 1.161 85 A CA 2.120 53.979 52.037 -0.297 0.000 0.653 85 A CB -0.605 18.189 19.000 -0.345 0.000 0.802 85 A HN 0.674 nan 8.150 nan 0.000 0.457 86 S N -1.487 114.234 115.700 0.035 0.000 2.522 86 S HA 0.245 4.715 4.470 -0.000 0.000 0.227 86 S C 0.630 175.297 174.600 0.112 0.000 0.986 86 S CA 0.267 58.567 58.200 0.166 0.000 0.929 86 S CB -0.310 63.100 63.200 0.351 0.000 0.769 86 S HN 0.489 nan 8.310 nan 0.000 0.529 87 M N 0.519 120.171 119.600 0.087 0.000 2.393 87 M HA 0.603 5.083 4.480 -0.000 0.000 0.316 87 M C 1.029 177.341 176.300 0.020 0.000 1.087 87 M CA -0.428 54.903 55.300 0.053 0.000 0.937 87 M CB 2.064 34.697 32.600 0.055 0.000 1.668 87 M HN 0.083 nan 8.290 nan 0.000 0.438 88 A N 1.602 124.431 122.820 0.015 0.000 1.902 88 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 88 A C 0.747 178.331 177.584 -0.000 0.000 1.181 88 A CA 1.474 53.513 52.037 0.003 0.000 0.623 88 A CB 0.016 19.019 19.000 0.005 0.000 0.818 88 A HN 0.769 nan 8.150 nan 0.000 0.443 89 E N -1.072 119.131 120.200 0.005 0.000 2.320 89 E HA 0.473 4.823 4.350 -0.000 0.000 0.264 89 E C -2.829 173.771 176.600 0.001 0.000 0.923 89 E CA -2.418 53.983 56.400 0.001 0.000 0.796 89 E CB 0.617 30.320 29.700 0.005 0.000 1.262 89 E HN -0.008 nan 8.360 nan 0.000 0.428 90 P HA 0.078 nan 4.420 nan 0.000 0.268 90 P C -0.582 176.709 177.300 -0.014 0.000 1.205 90 P CA 0.158 63.250 63.100 -0.014 0.000 0.771 90 P CB 0.557 32.244 31.700 -0.022 0.000 0.858 91 K N 1.841 122.228 120.400 -0.021 0.000 2.213 91 K HA 0.416 4.736 4.320 -0.000 0.000 0.270 91 K C -0.877 175.693 176.600 -0.049 0.000 1.002 91 K CA -0.319 55.956 56.287 -0.021 0.000 0.868 91 K CB 0.650 33.142 32.500 -0.013 0.000 1.093 91 K HN 0.354 nan 8.250 nan 0.000 0.454 92 T N 2.721 117.239 114.554 -0.061 0.000 2.797 92 T HA 0.380 4.729 4.350 -0.000 0.000 0.279 92 T C -0.977 173.635 174.700 -0.147 0.000 0.991 92 T CA -0.622 61.391 62.100 -0.144 0.000 0.979 92 T CB 1.513 70.258 68.868 -0.205 0.000 0.943 92 T HN 0.270 nan 8.240 nan 0.000 0.444 93 V N 3.691 123.495 119.914 -0.184 0.000 2.531 93 V HA 0.418 4.537 4.120 -0.000 0.000 0.301 93 V C -1.151 174.857 176.094 -0.143 0.000 1.034 93 V CA -0.995 61.257 62.300 -0.079 0.000 0.865 93 V CB 1.212 33.042 31.823 0.012 0.000 0.995 93 V HN 0.796 nan 8.190 nan 0.000 0.424 94 Y N 2.189 122.548 120.300 0.098 0.000 2.320 94 Y HA 0.378 4.928 4.550 -0.000 0.000 0.324 94 Y C 0.078 176.097 175.900 0.199 0.000 1.190 94 Y CA -0.162 58.020 58.100 0.137 0.000 1.215 94 Y CB 1.005 39.525 38.460 0.098 0.000 1.221 94 Y HN 0.754 nan 8.280 nan 0.000 0.486 95 W N 4.213 125.658 121.300 0.241 0.000 2.190 95 W HA 0.267 4.928 4.660 0.001 0.000 0.330 95 W C -0.804 175.829 176.519 0.191 0.000 1.299 95 W CA -0.497 56.952 57.345 0.174 0.000 1.215 95 W CB 0.577 30.128 29.460 0.152 0.000 1.147 95 W HN 0.395 nan 8.180 nan 0.000 0.563 96 D N 5.223 125.281 120.400 -0.570 0.000 2.476 96 D HA 0.121 4.760 4.640 -0.000 0.000 0.251 96 D C 1.230 176.971 176.300 -0.931 0.000 1.291 96 D CA -0.541 53.106 54.000 -0.588 0.000 0.939 96 D CB 1.098 41.771 40.800 -0.212 0.000 1.221 96 D HN 0.670 nan 8.370 nan 0.000 0.567 97 R N 2.025 121.791 120.500 -1.224 0.000 2.316 97 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 97 R C -0.269 175.873 176.300 -0.263 0.000 1.137 97 R CA 1.107 56.721 56.100 -0.811 0.000 1.012 97 R CB 0.037 30.013 30.300 -0.540 0.000 0.859 97 R HN 0.124 nan 8.270 nan 0.000 0.474 98 D N -0.062 120.201 120.400 -0.227 0.000 2.363 98 D HA 0.220 4.859 4.640 -0.000 0.000 0.214 98 D C 0.510 176.779 176.300 -0.052 0.000 1.093 98 D CA 0.455 54.398 54.000 -0.094 0.000 0.837 98 D CB 0.374 41.126 40.800 -0.079 0.000 0.948 98 D HN 0.300 nan 8.370 nan 0.000 0.507 99 M N 0.000 119.567 119.600 -0.055 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.304 55.300 0.007 0.000 0.988 99 M CB 0.000 32.600 32.600 0.001 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411