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 1s7u_1_H DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.215 176.117 0.163 0.000 1.063 1 I CA 0.000 61.331 61.300 0.051 0.000 1.566 1 I CB 0.000 38.037 38.000 0.061 0.000 1.214 2 Q N 4.035 123.947 119.800 0.187 0.000 2.289 2 Q HA 0.211 4.551 4.340 -0.000 0.000 0.273 2 Q C -0.725 175.409 176.000 0.222 0.000 1.029 2 Q CA 0.643 56.597 55.803 0.252 0.000 0.896 2 Q CB 0.662 29.509 28.738 0.181 0.000 1.182 2 Q HN 0.164 nan 8.270 nan 0.000 0.385 3 K N 1.818 122.393 120.400 0.292 0.000 2.244 3 K HA 0.251 4.571 4.320 -0.000 0.000 0.260 3 K C -0.289 176.432 176.600 0.200 0.000 0.951 3 K CA -0.517 55.897 56.287 0.211 0.000 0.826 3 K CB 1.472 34.092 32.500 0.200 0.000 1.108 3 K HN 0.573 nan 8.250 nan 0.000 0.433 4 T N 0.521 115.149 114.554 0.124 0.000 2.832 4 T HA 0.275 4.625 4.350 -0.000 0.000 0.296 4 T C -2.211 172.497 174.700 0.014 0.000 0.968 4 T CA -1.950 60.188 62.100 0.063 0.000 1.107 4 T CB 0.559 69.463 68.868 0.060 0.000 0.916 4 T HN 0.252 nan 8.240 nan 0.000 0.517 5 P HA 0.114 nan 4.420 nan 0.000 0.267 5 P C -0.538 176.750 177.300 -0.019 0.000 1.205 5 P CA -0.149 62.912 63.100 -0.065 0.000 0.765 5 P CB 0.466 31.960 31.700 -0.343 0.000 0.828 6 Q N 2.786 122.601 119.800 0.025 0.000 2.257 6 Q HA 0.509 4.849 4.340 -0.000 0.000 0.255 6 Q C 0.021 176.018 176.000 -0.004 0.000 0.920 6 Q CA -0.348 55.460 55.803 0.009 0.000 0.927 6 Q CB 1.535 30.277 28.738 0.008 0.000 1.229 6 Q HN 0.484 nan 8.270 nan 0.000 0.433 7 I N 1.748 122.327 120.570 0.014 0.000 2.545 7 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 7 I C -0.267 175.908 176.117 0.097 0.000 1.040 7 I CA -0.573 60.750 61.300 0.038 0.000 1.068 7 I CB 1.985 39.994 38.000 0.014 0.000 1.251 7 I HN 0.280 nan 8.210 nan 0.000 0.424 8 Q N 4.985 124.896 119.800 0.185 0.000 2.321 8 Q HA 0.602 4.942 4.340 -0.000 0.000 0.270 8 Q C -1.438 174.804 176.000 0.403 0.000 1.032 8 Q CA -0.807 55.166 55.803 0.283 0.000 0.784 8 Q CB 3.492 32.399 28.738 0.281 0.000 1.264 8 Q HN 0.385 nan 8.270 nan 0.000 0.448 9 V N 3.814 123.946 119.914 0.364 0.000 2.417 9 V HA 0.625 4.745 4.120 -0.000 0.000 0.291 9 V C -1.048 175.336 176.094 0.483 0.000 1.024 9 V CA -0.653 61.816 62.300 0.282 0.000 0.861 9 V CB 0.463 32.403 31.823 0.194 0.000 0.985 9 V HN 0.746 nan 8.190 nan 0.000 0.436 10 Y N 1.555 121.904 120.300 0.083 0.000 2.620 10 Y HA 0.677 5.227 4.550 -0.000 0.000 0.331 10 Y C -0.359 175.512 175.900 -0.048 0.000 1.173 10 Y CA -1.320 56.888 58.100 0.179 0.000 1.076 10 Y CB 0.655 39.217 38.460 0.170 0.000 1.336 10 Y HN 0.566 nan 8.280 nan 0.000 0.459 11 S N 1.919 117.701 115.700 0.137 0.000 2.610 11 S HA 0.394 4.864 4.470 -0.000 0.000 0.273 11 S C 0.935 175.562 174.600 0.045 0.000 1.274 11 S CA -0.414 57.782 58.200 -0.008 0.000 1.023 11 S CB 2.063 65.392 63.200 0.215 0.000 0.962 11 S HN 1.026 nan 8.310 nan 0.000 0.523 12 R N 0.822 121.254 120.500 -0.113 0.000 2.073 12 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 12 R C 0.170 176.304 176.300 -0.277 0.000 1.134 12 R CA 1.247 57.200 56.100 -0.244 0.000 0.952 12 R CB -0.183 29.841 30.300 -0.460 0.000 0.850 12 R HN 0.775 nan 8.270 nan 0.000 0.433 13 H N -0.360 118.756 119.070 0.076 0.000 2.595 13 H HA 0.325 4.881 4.556 -0.000 0.000 0.346 13 H C -2.273 173.124 175.328 0.115 0.000 1.181 13 H CA -2.925 53.167 56.048 0.073 0.000 1.242 13 H CB 0.956 30.741 29.762 0.037 0.000 1.652 13 H HN 0.047 nan 8.280 nan 0.000 0.548 14 P HA -0.007 nan 4.420 nan 0.000 0.261 14 P C -2.329 175.086 177.300 0.191 0.000 1.183 14 P CA -0.618 62.593 63.100 0.185 0.000 0.761 14 P CB -0.296 31.480 31.700 0.127 0.000 0.785 15 P HA 0.221 nan 4.420 nan 0.000 0.276 15 P C -0.577 176.819 177.300 0.159 0.000 1.235 15 P CA 0.207 63.470 63.100 0.272 0.000 0.772 15 P CB 1.053 33.059 31.700 0.510 0.000 0.871 16 E N 2.225 122.485 120.200 0.100 0.000 2.291 16 E HA 0.208 4.558 4.350 -0.000 0.000 0.276 16 E C -0.675 175.940 176.600 0.024 0.000 0.896 16 E CA -0.765 55.666 56.400 0.052 0.000 0.774 16 E CB 1.176 30.892 29.700 0.026 0.000 1.227 16 E HN 0.352 nan 8.360 nan 0.000 0.413 17 N N 1.057 119.779 118.700 0.038 0.000 2.441 17 N HA 0.101 4.841 4.740 -0.000 0.000 0.251 17 N C 1.004 176.514 175.510 0.001 0.000 1.242 17 N CA 1.520 54.588 53.050 0.030 0.000 0.898 17 N CB 1.028 39.543 38.487 0.047 0.000 1.100 17 N HN 0.883 nan 8.380 nan 0.000 0.443 18 G N 0.399 109.193 108.800 -0.010 0.000 2.184 18 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 18 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 18 G C 0.198 175.071 174.900 -0.044 0.000 0.975 18 G CA 0.342 45.431 45.100 -0.019 0.000 0.642 18 G HN 0.554 nan 8.290 nan 0.000 0.536 19 K N 1.149 121.507 120.400 -0.071 0.000 2.394 19 K HA 0.457 4.777 4.320 -0.000 0.000 0.260 19 K C -2.628 173.888 176.600 -0.140 0.000 0.967 19 K CA -2.140 54.099 56.287 -0.081 0.000 0.855 19 K CB 2.100 34.565 32.500 -0.057 0.000 1.101 19 K HN -0.036 nan 8.250 nan 0.000 0.433 20 P HA 0.029 nan 4.420 nan 0.000 0.265 20 P C -0.636 176.593 177.300 -0.118 0.000 1.187 20 P CA 0.136 63.160 63.100 -0.128 0.000 0.766 20 P CB 0.547 32.212 31.700 -0.059 0.000 0.820 21 N N 1.584 120.195 118.700 -0.148 0.000 3.277 21 N HA 0.457 5.197 4.740 -0.000 0.000 0.278 21 N C -1.758 173.840 175.510 0.148 0.000 1.544 21 N CA -0.463 52.571 53.050 -0.027 0.000 0.869 21 N CB 1.413 39.769 38.487 -0.219 0.000 1.584 21 N HN 0.092 nan 8.380 nan 0.000 0.564 22 I N 1.982 122.671 120.570 0.199 0.000 2.498 22 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 22 I C -0.713 175.383 176.117 -0.036 0.000 1.032 22 I CA -0.747 60.624 61.300 0.119 0.000 1.073 22 I CB 1.984 39.970 38.000 -0.023 0.000 1.251 22 I HN 0.383 nan 8.210 nan 0.000 0.426 23 L N 7.224 128.206 121.223 -0.401 0.000 2.309 23 L HA 0.496 4.836 4.340 -0.000 0.000 0.282 23 L C -0.439 176.103 176.870 -0.547 0.000 1.036 23 L CA -0.052 54.287 54.840 -0.835 0.000 0.806 23 L CB 0.982 42.076 42.059 -1.608 0.000 1.220 23 L HN 0.466 nan 8.230 nan 0.000 0.429 24 N N 2.820 121.135 118.700 -0.643 0.000 2.370 24 N HA 0.411 5.151 4.740 -0.000 0.000 0.303 24 N C -1.462 173.784 175.510 -0.440 0.000 1.103 24 N CA -0.347 52.366 53.050 -0.562 0.000 0.848 24 N CB 1.947 39.866 38.487 -0.947 0.000 1.235 24 N HN 0.589 nan 8.380 nan 0.000 0.496 25 c N 3.371 121.867 118.600 -0.173 0.000 2.386 25 c HA 0.379 4.949 4.570 -0.000 0.000 0.318 25 c C -1.007 173.187 174.090 0.172 0.000 1.128 25 c CA -0.725 55.598 56.329 -0.009 0.000 1.438 25 c CB -1.445 41.044 42.510 -0.036 0.000 1.987 25 c HN 0.623 nan 8.230 nan 0.000 0.426 26 Y N 5.740 126.128 120.300 0.147 0.000 2.367 26 Y HA 0.623 5.173 4.550 -0.000 0.000 0.342 26 Y C -0.442 175.573 175.900 0.191 0.000 0.979 26 Y CA -0.494 57.735 58.100 0.216 0.000 1.161 26 Y CB 1.106 39.769 38.460 0.337 0.000 1.155 26 Y HN 0.508 nan 8.280 nan 0.000 0.503 27 V N 6.676 126.618 119.914 0.047 0.000 2.384 27 V HA 0.523 4.643 4.120 -0.000 0.000 0.287 27 V C -0.084 176.067 176.094 0.095 0.000 1.020 27 V CA -0.476 61.836 62.300 0.020 0.000 0.850 27 V CB 1.348 33.172 31.823 0.001 0.000 0.987 27 V HN 0.865 nan 8.190 nan 0.000 0.436 28 T N 1.112 115.676 114.554 0.016 0.000 2.907 28 T HA 0.649 4.999 4.350 -0.000 0.000 0.290 28 T C -0.114 174.679 174.700 0.155 0.000 1.066 28 T CA -0.616 61.492 62.100 0.013 0.000 1.012 28 T CB 1.881 70.585 68.868 -0.272 0.000 1.184 28 T HN 0.476 nan 8.240 nan 0.000 0.522 29 Q N -0.494 119.338 119.800 0.054 0.000 2.502 29 Q HA -0.123 4.216 4.340 -0.000 0.000 0.273 29 Q C -0.727 175.361 176.000 0.146 0.000 1.127 29 Q CA 0.940 56.780 55.803 0.062 0.000 0.952 29 Q CB -2.245 26.523 28.738 0.051 0.000 1.333 29 Q HN 0.716 nan 8.270 nan 0.000 0.494 30 F N -2.047 117.974 119.950 0.118 0.000 2.541 30 F HA 0.874 5.401 4.527 0.000 0.000 0.331 30 F C -0.092 175.908 175.800 0.333 0.000 1.057 30 F CA -1.135 56.909 58.000 0.073 0.000 0.975 30 F CB 1.407 40.263 39.000 -0.240 0.000 1.246 30 F HN 0.082 nan 8.300 nan 0.000 0.484 31 H N 0.477 119.821 119.070 0.458 0.000 3.140 31 H HA 0.400 4.956 4.556 -0.000 0.000 0.336 31 H C -3.162 172.416 175.328 0.417 0.000 1.142 31 H CA -1.503 54.794 56.048 0.415 0.000 1.308 31 H CB 2.635 32.567 29.762 0.284 0.000 1.970 31 H HN 0.509 nan 8.280 nan 0.000 0.521 32 P HA 0.153 nan 4.420 nan 0.000 0.277 32 P C -2.295 174.915 177.300 -0.151 0.000 1.276 32 P CA -1.364 61.342 63.100 -0.657 0.000 0.788 32 P CB 0.707 32.125 31.700 -0.470 0.000 1.114 33 P HA -0.078 nan 4.420 nan 0.000 0.233 33 P C 0.645 177.937 177.300 -0.014 0.000 1.167 33 P CA 0.945 63.728 63.100 -0.528 0.000 0.770 33 P CB -0.354 30.502 31.700 -1.406 0.000 0.837 34 H N 0.602 119.603 119.070 -0.116 0.000 2.929 34 H HA 0.308 4.864 4.556 -0.000 0.000 0.317 34 H C -0.632 174.692 175.328 -0.007 0.000 1.031 34 H CA 0.039 56.044 56.048 -0.071 0.000 1.466 34 H CB 0.113 29.806 29.762 -0.116 0.000 1.482 34 H HN 0.012 nan 8.280 nan 0.000 0.561 35 I N 4.098 124.517 120.570 -0.252 0.000 3.004 35 I HA 0.203 4.373 4.170 -0.000 0.000 0.305 35 I C -1.403 174.560 176.117 -0.258 0.000 1.312 35 I CA -0.649 60.457 61.300 -0.323 0.000 0.992 35 I CB 2.541 40.330 38.000 -0.352 0.000 1.282 35 I HN 0.663 nan 8.210 nan 0.000 0.449 36 E N 6.130 126.188 120.200 -0.237 0.000 2.218 36 E HA 0.563 4.913 4.350 -0.000 0.000 0.263 36 E C -1.488 175.037 176.600 -0.125 0.000 0.879 36 E CA -0.528 55.789 56.400 -0.138 0.000 0.762 36 E CB 2.421 32.050 29.700 -0.118 0.000 1.166 36 E HN 0.346 nan 8.360 nan 0.000 0.415 37 I N 2.698 123.212 120.570 -0.093 0.000 2.466 37 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 37 I C -0.403 175.673 176.117 -0.068 0.000 1.026 37 I CA -0.532 60.715 61.300 -0.088 0.000 1.078 37 I CB 1.811 39.763 38.000 -0.082 0.000 1.249 37 I HN 0.295 nan 8.210 nan 0.000 0.429 38 Q N 6.312 126.070 119.800 -0.070 0.000 2.375 38 Q HA 0.655 4.995 4.340 -0.000 0.000 0.271 38 Q C -1.227 174.733 176.000 -0.067 0.000 1.074 38 Q CA -0.869 54.898 55.803 -0.061 0.000 0.808 38 Q CB 3.356 32.062 28.738 -0.053 0.000 1.327 38 Q HN 0.536 nan 8.270 nan 0.000 0.441 39 M N 3.129 122.692 119.600 -0.062 0.000 2.336 39 M HA 0.510 4.990 4.480 -0.000 0.000 0.342 39 M C -0.991 175.292 176.300 -0.027 0.000 1.128 39 M CA -0.580 54.684 55.300 -0.060 0.000 1.016 39 M CB 1.145 33.693 32.600 -0.087 0.000 1.665 39 M HN 0.368 nan 8.290 nan 0.000 0.445 40 L N 2.738 123.954 121.223 -0.012 0.000 2.346 40 L HA 0.610 4.950 4.340 -0.000 0.000 0.274 40 L C -0.320 176.561 176.870 0.019 0.000 1.007 40 L CA -0.722 54.117 54.840 -0.002 0.000 0.818 40 L CB 1.925 43.969 42.059 -0.025 0.000 1.284 40 L HN 0.640 nan 8.230 nan 0.000 0.424 41 K N 3.236 123.608 120.400 -0.046 0.000 2.450 41 K HA 0.294 4.614 4.320 -0.000 0.000 0.257 41 K C -0.468 176.031 176.600 -0.169 0.000 0.953 41 K CA -0.470 55.666 56.287 -0.252 0.000 0.844 41 K CB 0.748 33.137 32.500 -0.187 0.000 1.103 41 K HN 0.673 nan 8.250 nan 0.000 0.429 42 N N 3.177 121.774 118.700 -0.172 0.000 2.735 42 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 42 N C 0.529 176.032 175.510 -0.011 0.000 1.083 42 N CA 1.530 54.539 53.050 -0.069 0.000 0.703 42 N CB -1.309 37.133 38.487 -0.076 0.000 1.005 42 N HN 1.119 nan 8.380 nan 0.000 0.550 43 G N -1.174 107.638 108.800 0.020 0.000 2.176 43 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.253 43 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.253 43 G C 0.008 174.914 174.900 0.011 0.000 0.979 43 G CA 0.833 45.956 45.100 0.037 0.000 0.641 43 G HN 0.605 nan 8.290 nan 0.000 0.530 44 K N 0.672 121.069 120.400 -0.005 0.000 2.221 44 K HA 0.476 4.796 4.320 -0.000 0.000 0.258 44 K C 0.424 177.020 176.600 -0.008 0.000 0.944 44 K CA -0.884 55.400 56.287 -0.006 0.000 0.823 44 K CB 0.884 33.380 32.500 -0.007 0.000 1.113 44 K HN 0.086 nan 8.250 nan 0.000 0.431 45 K N 4.485 124.881 120.400 -0.008 0.000 2.484 45 K HA 0.008 4.328 4.320 -0.000 0.000 0.280 45 K C -0.436 176.162 176.600 -0.003 0.000 1.013 45 K CA 0.188 56.469 56.287 -0.010 0.000 1.029 45 K CB 0.283 32.775 32.500 -0.013 0.000 0.902 45 K HN 0.529 nan 8.250 nan 0.000 0.481 46 I N 8.151 128.721 120.570 -0.001 0.000 2.371 46 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 46 I C -1.010 175.103 176.117 -0.007 0.000 1.028 46 I CA -1.824 59.481 61.300 0.009 0.000 1.345 46 I CB 1.312 39.325 38.000 0.021 0.000 1.407 46 I HN 0.654 nan 8.210 nan 0.000 0.501 47 P HA -0.102 nan 4.420 nan 0.000 0.214 47 P C 0.312 177.599 177.300 -0.022 0.000 1.162 47 P CA 1.141 64.235 63.100 -0.010 0.000 0.874 47 P CB 0.306 32.005 31.700 -0.003 0.000 0.784 48 K N 1.042 121.427 120.400 -0.024 0.000 2.300 48 K HA 0.393 4.713 4.320 -0.000 0.000 0.264 48 K C -1.083 175.474 176.600 -0.073 0.000 1.083 48 K CA -0.550 55.713 56.287 -0.040 0.000 0.958 48 K CB 0.639 33.123 32.500 -0.028 0.000 1.318 48 K HN -0.095 nan 8.250 nan 0.000 0.448 49 V N 4.279 124.137 119.914 -0.093 0.000 2.407 49 V HA 0.167 4.287 4.120 -0.000 0.000 0.291 49 V C -0.002 175.983 176.094 -0.181 0.000 1.018 49 V CA -0.975 61.241 62.300 -0.141 0.000 0.842 49 V CB 1.691 33.450 31.823 -0.107 0.000 0.996 49 V HN 0.477 nan 8.190 nan 0.000 0.426 50 E N 4.044 124.046 120.200 -0.329 0.000 2.360 50 E HA 0.338 4.688 4.350 -0.000 0.000 0.269 50 E C -0.479 175.982 176.600 -0.232 0.000 1.022 50 E CA -0.206 55.977 56.400 -0.360 0.000 0.887 50 E CB 1.354 30.596 29.700 -0.763 0.000 0.990 50 E HN 0.508 nan 8.360 nan 0.000 0.426 51 M N 1.880 121.424 119.600 -0.093 0.000 2.259 51 M HA 0.161 4.641 4.480 -0.000 0.000 0.304 51 M C -0.426 175.896 176.300 0.036 0.000 1.019 51 M CA -0.431 54.861 55.300 -0.013 0.000 0.922 51 M CB 1.670 34.264 32.600 -0.010 0.000 1.600 51 M HN 0.438 nan 8.290 nan 0.000 0.433 52 S N 2.361 118.112 115.700 0.084 0.000 2.624 52 S HA 0.467 4.937 4.470 -0.000 0.000 0.263 52 S C -0.270 174.369 174.600 0.066 0.000 1.287 52 S CA -0.699 57.556 58.200 0.091 0.000 0.990 52 S CB 0.487 63.766 63.200 0.132 0.000 0.950 52 S HN 0.693 nan 8.310 nan 0.000 0.561 53 D N 0.715 121.144 120.400 0.048 0.000 2.383 53 D HA 0.146 4.786 4.640 -0.000 0.000 0.248 53 D C 0.219 176.529 176.300 0.018 0.000 1.170 53 D CA -0.328 53.692 54.000 0.033 0.000 0.977 53 D CB 0.563 41.377 40.800 0.024 0.000 1.120 53 D HN 0.746 nan 8.370 nan 0.000 0.481 54 M N 0.786 120.407 119.600 0.035 0.000 2.246 54 M HA 0.141 4.621 4.480 -0.000 0.000 0.350 54 M C -0.987 175.318 176.300 0.007 0.000 1.406 54 M CA 0.611 55.947 55.300 0.059 0.000 1.089 54 M CB 0.146 32.807 32.600 0.103 0.000 1.782 54 M HN 0.088 nan 8.290 nan 0.000 0.457 55 S N 4.897 120.512 115.700 -0.142 0.000 2.595 55 S HA 0.852 5.322 4.470 -0.000 0.000 0.281 55 S C -1.139 173.293 174.600 -0.280 0.000 1.117 55 S CA -0.737 57.260 58.200 -0.339 0.000 0.873 55 S CB 1.685 64.477 63.200 -0.681 0.000 1.108 55 S HN 0.712 nan 8.310 nan 0.000 0.477 56 F N -0.816 118.987 119.950 -0.245 0.000 2.588 56 F HA 0.876 5.403 4.527 -0.000 0.000 0.314 56 F C -0.150 175.653 175.800 0.004 0.000 1.069 56 F CA -0.890 56.933 58.000 -0.294 0.000 0.931 56 F CB 0.657 39.178 39.000 -0.799 0.000 1.260 56 F HN 0.423 nan 8.300 nan 0.000 0.465 57 S N 0.833 116.697 115.700 0.273 0.000 2.686 57 S HA 0.228 4.698 4.470 -0.000 0.000 0.270 57 S C 1.044 175.649 174.600 0.008 0.000 1.194 57 S CA -0.474 57.790 58.200 0.106 0.000 0.990 57 S CB 1.128 64.344 63.200 0.027 0.000 1.029 57 S HN 0.832 nan 8.310 nan 0.000 0.560 58 K N 0.604 120.922 120.400 -0.136 0.000 2.283 58 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 58 K C 0.402 176.710 176.600 -0.488 0.000 1.048 58 K CA 1.600 57.702 56.287 -0.308 0.000 0.948 58 K CB -0.440 31.920 32.500 -0.233 0.000 0.742 58 K HN 0.579 nan 8.250 nan 0.000 0.458 59 D N -0.848 119.380 120.400 -0.287 0.000 2.324 59 D HA -0.109 4.531 4.640 -0.000 0.000 0.235 59 D C -0.198 176.035 176.300 -0.111 0.000 1.095 59 D CA -0.089 53.771 54.000 -0.232 0.000 0.871 59 D CB -0.526 40.229 40.800 -0.075 0.000 0.906 59 D HN 0.575 nan 8.370 nan 0.000 0.522 60 W N -0.296 120.966 121.300 -0.063 0.000 1.446 60 W HA -0.302 4.357 4.660 -0.000 0.000 0.238 60 W C 0.423 176.710 176.519 -0.386 0.000 0.976 60 W CA 0.473 57.649 57.345 -0.282 0.000 0.404 60 W CB -2.325 26.946 29.460 -0.315 0.000 1.980 60 W HN 0.199 nan 8.180 nan 0.000 1.274 61 S N 0.984 116.667 115.700 -0.028 0.000 2.576 61 S HA 0.586 5.056 4.470 -0.000 0.000 0.276 61 S C -0.190 174.298 174.600 -0.186 0.000 1.339 61 S CA -0.583 57.580 58.200 -0.062 0.000 1.039 61 S CB 0.831 64.039 63.200 0.014 0.000 0.902 61 S HN 0.072 nan 8.310 nan 0.000 0.516 62 F N 1.478 121.291 119.950 -0.229 0.000 2.370 62 F HA 0.604 5.131 4.527 0.000 0.000 0.319 62 F C 0.227 175.719 175.800 -0.513 0.000 1.129 62 F CA -0.563 57.183 58.000 -0.423 0.000 1.109 62 F CB 0.818 39.384 39.000 -0.723 0.000 1.262 62 F HN 0.785 nan 8.300 nan 0.000 0.534 63 Y N -0.751 119.484 120.300 -0.109 0.000 2.581 63 Y HA 0.799 5.349 4.550 -0.000 0.000 0.337 63 Y C -1.809 174.258 175.900 0.278 0.000 1.108 63 Y CA -1.753 56.390 58.100 0.072 0.000 1.033 63 Y CB 1.175 39.656 38.460 0.034 0.000 1.318 63 Y HN 0.418 nan 8.280 nan 0.000 0.459 64 I N 3.428 124.281 120.570 0.472 0.000 2.722 64 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 64 I C -1.732 174.647 176.117 0.436 0.000 1.161 64 I CA -0.921 60.597 61.300 0.362 0.000 1.032 64 I CB 2.520 40.692 38.000 0.287 0.000 1.244 64 I HN 0.702 nan 8.210 nan 0.000 0.421 65 L N 5.702 127.153 121.223 0.381 0.000 2.298 65 L HA 0.788 5.128 4.340 -0.000 0.000 0.284 65 L C -0.350 176.642 176.870 0.204 0.000 1.013 65 L CA -0.039 55.005 54.840 0.340 0.000 0.824 65 L CB 1.286 43.511 42.059 0.276 0.000 1.221 65 L HN 0.667 nan 8.230 nan 0.000 0.418 66 A N 5.044 127.946 122.820 0.138 0.000 2.324 66 A HA 0.795 5.115 4.320 -0.000 0.000 0.330 66 A C -0.988 176.616 177.584 0.033 0.000 1.165 66 A CA -0.367 51.696 52.037 0.044 0.000 0.813 66 A CB 0.484 19.477 19.000 -0.010 0.000 1.197 66 A HN 0.950 nan 8.150 nan 0.000 0.484 67 H N -0.280 118.732 119.070 -0.098 0.000 3.037 67 H HA 0.797 5.353 4.556 0.000 0.000 0.355 67 H C -1.787 173.461 175.328 -0.134 0.000 1.263 67 H CA -0.222 55.731 56.048 -0.158 0.000 1.129 67 H CB 1.613 31.282 29.762 -0.155 0.000 1.861 67 H HN 0.661 nan 8.280 nan 0.000 0.546 68 T N 0.782 115.269 114.554 -0.111 0.000 2.923 68 T HA 0.216 4.566 4.350 -0.000 0.000 0.311 68 T C -1.172 173.530 174.700 0.004 0.000 1.183 68 T CA -0.701 61.334 62.100 -0.108 0.000 1.020 68 T CB 1.652 70.436 68.868 -0.139 0.000 1.165 68 T HN 0.659 nan 8.240 nan 0.000 0.482 69 E N 2.643 122.882 120.200 0.065 0.000 2.373 69 E HA 0.481 4.831 4.350 -0.000 0.000 0.267 69 E C -0.675 176.048 176.600 0.205 0.000 1.032 69 E CA -0.122 56.356 56.400 0.130 0.000 0.889 69 E CB 0.585 30.337 29.700 0.088 0.000 0.984 69 E HN 0.470 nan 8.360 nan 0.000 0.425 70 F N -1.483 118.403 119.950 -0.107 0.000 2.713 70 F HA 0.438 4.965 4.527 -0.000 0.000 0.311 70 F C -1.305 174.447 175.800 -0.079 0.000 1.141 70 F CA -1.257 56.678 58.000 -0.109 0.000 0.939 70 F CB 1.300 40.135 39.000 -0.274 0.000 1.325 70 F HN 0.061 nan 8.300 nan 0.000 0.453 71 T N 4.210 118.587 114.554 -0.294 0.000 2.934 71 T HA 0.484 4.834 4.350 -0.000 0.000 0.328 71 T C -2.804 171.724 174.700 -0.288 0.000 1.068 71 T CA -1.079 60.792 62.100 -0.381 0.000 1.018 71 T CB 1.282 70.072 68.868 -0.131 0.000 1.009 71 T HN 0.488 nan 8.240 nan 0.000 0.471 72 P HA 0.347 nan 4.420 nan 0.000 0.272 72 P C -0.354 177.009 177.300 0.105 0.000 1.230 72 P CA -0.242 62.853 63.100 -0.008 0.000 0.788 72 P CB 0.653 32.395 31.700 0.071 0.000 0.949 73 T N -2.978 111.707 114.554 0.219 0.000 2.901 73 T HA 0.265 4.615 4.350 -0.000 0.000 0.293 73 T C 1.181 175.977 174.700 0.162 0.000 1.084 73 T CA -0.756 61.431 62.100 0.146 0.000 1.008 73 T CB 1.293 70.231 68.868 0.117 0.000 1.170 73 T HN 0.375 nan 8.240 nan 0.000 0.509 74 E N 0.372 120.634 120.200 0.103 0.000 2.171 74 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 74 E C 1.509 178.162 176.600 0.089 0.000 0.997 74 E CA 1.720 58.171 56.400 0.084 0.000 0.810 74 E CB -0.802 28.928 29.700 0.050 0.000 0.738 74 E HN 0.698 nan 8.360 nan 0.000 0.467 75 T N 0.477 115.085 114.554 0.091 0.000 3.015 75 T HA -0.003 4.347 4.350 -0.000 0.000 0.250 75 T C 0.087 174.833 174.700 0.076 0.000 1.057 75 T CA -0.266 61.874 62.100 0.067 0.000 1.066 75 T CB 0.109 69.003 68.868 0.044 0.000 0.959 75 T HN 0.028 nan 8.240 nan 0.000 0.488 76 D N 3.138 123.608 120.400 0.117 0.000 2.390 76 D HA 0.196 4.836 4.640 -0.000 0.000 0.249 76 D C 0.302 176.674 176.300 0.120 0.000 1.144 76 D CA 0.442 54.479 54.000 0.061 0.000 0.880 76 D CB 1.370 42.226 40.800 0.094 0.000 1.182 76 D HN 0.395 nan 8.370 nan 0.000 0.451 77 T N -0.172 114.371 114.554 -0.017 0.000 2.855 77 T HA 0.611 4.961 4.350 -0.000 0.000 0.281 77 T C -0.643 174.046 174.700 -0.017 0.000 1.007 77 T CA -0.751 61.430 62.100 0.136 0.000 1.009 77 T CB 0.974 69.917 68.868 0.126 0.000 0.983 77 T HN 0.185 nan 8.240 nan 0.000 0.455 78 Y N 0.262 120.771 120.300 0.349 0.000 2.536 78 Y HA 0.755 5.305 4.550 0.000 0.000 0.347 78 Y C 0.264 176.274 175.900 0.184 0.000 1.000 78 Y CA -0.910 57.309 58.100 0.198 0.000 1.051 78 Y CB 2.433 40.923 38.460 0.051 0.000 1.259 78 Y HN 1.182 nan 8.280 nan 0.000 0.468 79 A N 0.516 123.416 122.820 0.134 0.000 2.569 79 A HA 0.747 5.067 4.320 -0.000 0.000 0.290 79 A C -1.829 175.689 177.584 -0.111 0.000 1.136 79 A CA -0.736 51.223 52.037 -0.130 0.000 0.710 79 A CB 1.344 20.002 19.000 -0.570 0.000 1.303 79 A HN 0.827 nan 8.150 nan 0.000 0.413 80 c N 0.837 119.346 118.600 -0.152 0.000 2.364 80 c HA 0.777 5.347 4.570 -0.000 0.000 0.324 80 c C -0.238 173.773 174.090 -0.132 0.000 1.234 80 c CA -0.510 55.750 56.329 -0.114 0.000 1.417 80 c CB 0.287 42.752 42.510 -0.075 0.000 2.101 80 c HN 0.824 nan 8.230 nan 0.000 0.466 81 R N 5.136 125.568 120.500 -0.114 0.000 2.310 81 R HA 0.700 5.040 4.340 -0.000 0.000 0.324 81 R C -1.522 174.722 176.300 -0.094 0.000 0.955 81 R CA -0.244 55.793 56.100 -0.105 0.000 0.830 81 R CB 1.260 31.506 30.300 -0.090 0.000 1.154 81 R HN 0.666 nan 8.270 nan 0.000 0.458 82 V N 4.761 124.617 119.914 -0.096 0.000 2.459 82 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 82 V C -0.356 175.682 176.094 -0.093 0.000 1.029 82 V CA -0.782 61.450 62.300 -0.114 0.000 0.874 82 V CB 1.763 33.499 31.823 -0.145 0.000 0.985 82 V HN 0.658 nan 8.190 nan 0.000 0.438 83 K N 4.044 124.383 120.400 -0.103 0.000 2.323 83 K HA 0.585 4.905 4.320 -0.000 0.000 0.259 83 K C -1.104 175.444 176.600 -0.087 0.000 0.947 83 K CA -0.546 55.691 56.287 -0.083 0.000 0.819 83 K CB 1.041 33.488 32.500 -0.088 0.000 1.109 83 K HN 0.929 nan 8.250 nan 0.000 0.429 84 H N 2.827 121.790 119.070 -0.178 0.000 3.038 84 H HA 0.111 4.667 4.556 -0.000 0.000 0.362 84 H C -0.514 174.749 175.328 -0.107 0.000 1.167 84 H CA -0.478 55.455 56.048 -0.191 0.000 1.197 84 H CB 2.121 31.764 29.762 -0.199 0.000 1.840 84 H HN 0.763 nan 8.280 nan 0.000 0.540 85 D N 1.682 121.754 120.400 -0.547 0.000 2.265 85 D HA -0.148 4.492 4.640 -0.000 0.000 0.208 85 D C 1.855 178.097 176.300 -0.095 0.000 0.977 85 D CA 1.664 55.501 54.000 -0.273 0.000 0.871 85 D CB 0.072 40.703 40.800 -0.283 0.000 0.925 85 D HN 0.551 nan 8.370 nan 0.000 0.485 86 S N -0.906 114.819 115.700 0.042 0.000 2.547 86 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 86 S C 0.849 175.513 174.600 0.107 0.000 0.980 86 S CA 0.268 58.569 58.200 0.170 0.000 0.941 86 S CB -0.183 63.224 63.200 0.346 0.000 0.763 86 S HN 0.140 nan 8.310 nan 0.000 0.532 87 M N 0.154 119.798 119.600 0.074 0.000 2.327 87 M HA 0.613 5.093 4.480 -0.000 0.000 0.298 87 M C 0.823 177.131 176.300 0.014 0.000 1.065 87 M CA -0.409 54.916 55.300 0.042 0.000 0.916 87 M CB 2.142 34.767 32.600 0.041 0.000 1.630 87 M HN 0.013 nan 8.290 nan 0.000 0.442 88 A N 1.364 124.190 122.820 0.011 0.000 1.898 88 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 88 A C 0.760 178.342 177.584 -0.002 0.000 1.181 88 A CA 1.385 53.424 52.037 0.002 0.000 0.620 88 A CB 0.038 19.041 19.000 0.006 0.000 0.819 88 A HN 0.769 nan 8.150 nan 0.000 0.442 89 E N -0.708 119.493 120.200 0.001 0.000 2.281 89 E HA 0.459 4.809 4.350 -0.000 0.000 0.262 89 E C -2.797 173.799 176.600 -0.007 0.000 0.933 89 E CA -2.530 53.868 56.400 -0.003 0.000 0.809 89 E CB 0.327 30.029 29.700 0.003 0.000 1.242 89 E HN 0.007 nan 8.360 nan 0.000 0.418 90 P HA 0.032 nan 4.420 nan 0.000 0.265 90 P C -0.520 176.767 177.300 -0.021 0.000 1.193 90 P CA 0.094 63.179 63.100 -0.026 0.000 0.765 90 P CB 0.331 32.013 31.700 -0.031 0.000 0.823 91 K N 2.051 122.432 120.400 -0.031 0.000 2.234 91 K HA 0.385 4.705 4.320 -0.000 0.000 0.277 91 K C -0.842 175.724 176.600 -0.055 0.000 1.038 91 K CA -0.139 56.131 56.287 -0.028 0.000 0.888 91 K CB 0.250 32.735 32.500 -0.025 0.000 1.091 91 K HN 0.279 nan 8.250 nan 0.000 0.467 92 T N 3.857 118.375 114.554 -0.060 0.000 2.771 92 T HA 0.342 4.692 4.350 -0.000 0.000 0.281 92 T C -1.216 173.387 174.700 -0.160 0.000 0.982 92 T CA -0.758 61.249 62.100 -0.156 0.000 0.978 92 T CB 1.213 69.962 68.868 -0.199 0.000 0.930 92 T HN 0.487 nan 8.240 nan 0.000 0.447 93 V N 4.772 124.570 119.914 -0.194 0.000 2.444 93 V HA 0.607 4.727 4.120 -0.000 0.000 0.294 93 V C -1.462 174.537 176.094 -0.157 0.000 1.022 93 V CA -0.827 61.424 62.300 -0.082 0.000 0.850 93 V CB 0.588 32.424 31.823 0.023 0.000 0.992 93 V HN 0.801 nan 8.190 nan 0.000 0.426 94 Y N 4.586 124.953 120.300 0.111 0.000 2.304 94 Y HA 0.347 4.897 4.550 -0.000 0.000 0.327 94 Y C 0.171 176.213 175.900 0.235 0.000 1.209 94 Y CA 0.161 58.355 58.100 0.158 0.000 1.299 94 Y CB 0.781 39.311 38.460 0.116 0.000 1.249 94 Y HN 0.863 nan 8.280 nan 0.000 0.519 95 W N 4.767 126.196 121.300 0.215 0.000 2.322 95 W HA 0.083 4.742 4.660 -0.000 0.000 0.328 95 W C -0.557 176.072 176.519 0.184 0.000 1.395 95 W CA -0.605 56.842 57.345 0.169 0.000 1.267 95 W CB 0.167 29.721 29.460 0.157 0.000 1.259 95 W HN 0.394 nan 8.180 nan 0.000 0.560 96 D N 5.937 126.294 120.400 -0.072 0.000 2.441 96 D HA 0.128 4.768 4.640 -0.000 0.000 0.231 96 D C 1.406 177.356 176.300 -0.583 0.000 1.073 96 D CA -0.485 53.351 54.000 -0.274 0.000 0.850 96 D CB 0.836 41.606 40.800 -0.051 0.000 1.062 96 D HN 0.634 nan 8.370 nan 0.000 0.524 97 R N 2.168 122.082 120.500 -0.977 0.000 2.341 97 R HA -0.000 4.340 4.340 -0.000 0.000 0.213 97 R C 0.203 176.373 176.300 -0.218 0.000 1.082 97 R CA 0.842 56.415 56.100 -0.879 0.000 1.017 97 R CB 0.143 29.848 30.300 -0.992 0.000 0.860 97 R HN 0.227 nan 8.270 nan 0.000 0.473 98 D N -0.049 120.257 120.400 -0.156 0.000 2.339 98 D HA 0.177 4.817 4.640 -0.000 0.000 0.217 98 D C 0.278 176.582 176.300 0.007 0.000 1.050 98 D CA 0.538 54.509 54.000 -0.048 0.000 0.856 98 D CB 0.362 41.130 40.800 -0.054 0.000 0.922 98 D HN 0.270 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.624 119.600 0.040 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.336 55.300 0.060 0.000 0.988 99 M CB 0.000 32.625 32.600 0.042 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411