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 3cvh_1_N 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 0.000 176.160 176.117 0.071 0.000 1.063 1 I CA 0.000 61.306 61.300 0.010 0.000 1.566 1 I CB 0.000 38.016 38.000 0.027 0.000 1.214 2 Q N 2.691 122.558 119.800 0.112 0.000 2.245 2 Q HA 0.583 4.923 4.340 -0.000 0.000 0.256 2 Q C -1.023 175.096 176.000 0.198 0.000 0.942 2 Q CA -0.473 55.453 55.803 0.204 0.000 0.896 2 Q CB 2.765 31.614 28.738 0.184 0.000 1.272 2 Q HN 0.059 nan 8.270 nan 0.000 0.442 3 K N 0.728 121.299 120.400 0.284 0.000 2.345 3 K HA 0.319 4.639 4.320 -0.000 0.000 0.255 3 K C -1.253 175.458 176.600 0.185 0.000 0.934 3 K CA -0.353 56.063 56.287 0.215 0.000 0.801 3 K CB 1.656 34.293 32.500 0.230 0.000 1.137 3 K HN 0.439 nan 8.250 nan 0.000 0.424 4 T N 6.103 120.728 114.554 0.119 0.000 2.779 4 T HA 0.238 4.588 4.350 -0.000 0.000 0.296 4 T C -2.401 172.327 174.700 0.047 0.000 0.938 4 T CA -1.244 60.897 62.100 0.069 0.000 1.119 4 T CB 0.593 69.499 68.868 0.063 0.000 0.891 4 T HN 0.427 nan 8.240 nan 0.000 0.526 5 P HA 0.128 nan 4.420 nan 0.000 0.271 5 P C -0.429 176.883 177.300 0.020 0.000 1.220 5 P CA -0.443 62.661 63.100 0.007 0.000 0.768 5 P CB 0.675 32.224 31.700 -0.251 0.000 0.848 6 Q N 2.429 122.262 119.800 0.056 0.000 2.227 6 Q HA 0.571 4.911 4.340 -0.000 0.000 0.245 6 Q C 0.117 176.132 176.000 0.025 0.000 0.926 6 Q CA -0.523 55.301 55.803 0.034 0.000 0.895 6 Q CB 1.456 30.212 28.738 0.030 0.000 1.230 6 Q HN 0.472 nan 8.270 nan 0.000 0.450 7 I N 0.794 121.389 120.570 0.043 0.000 2.686 7 I HA 0.287 4.457 4.170 -0.000 0.000 0.295 7 I C -0.461 175.735 176.117 0.132 0.000 1.114 7 I CA -0.564 60.779 61.300 0.071 0.000 1.038 7 I CB 2.336 40.366 38.000 0.051 0.000 1.238 7 I HN 0.280 nan 8.210 nan 0.000 0.420 8 Q N 4.060 123.998 119.800 0.229 0.000 2.375 8 Q HA 0.737 5.077 4.340 -0.000 0.000 0.271 8 Q C -1.552 174.694 176.000 0.410 0.000 1.074 8 Q CA -0.944 55.053 55.803 0.324 0.000 0.808 8 Q CB 3.602 32.559 28.738 0.365 0.000 1.327 8 Q HN 0.376 nan 8.270 nan 0.000 0.441 9 V N 2.962 123.122 119.914 0.411 0.000 2.531 9 V HA 0.619 4.738 4.120 -0.000 0.000 0.301 9 V C -1.334 175.087 176.094 0.546 0.000 1.034 9 V CA -0.769 61.724 62.300 0.322 0.000 0.865 9 V CB 0.870 32.837 31.823 0.240 0.000 0.995 9 V HN 0.767 nan 8.190 nan 0.000 0.424 10 Y N 1.517 121.938 120.300 0.202 0.000 2.573 10 Y HA 0.696 5.246 4.550 -0.000 0.000 0.328 10 Y C -0.194 175.754 175.900 0.079 0.000 1.170 10 Y CA -1.197 57.084 58.100 0.302 0.000 1.078 10 Y CB 0.590 39.175 38.460 0.209 0.000 1.341 10 Y HN 0.589 nan 8.280 nan 0.000 0.459 11 S N 1.311 117.175 115.700 0.273 0.000 2.600 11 S HA 0.322 4.791 4.470 -0.000 0.000 0.265 11 S C 0.952 175.614 174.600 0.104 0.000 1.325 11 S CA -0.165 58.102 58.200 0.112 0.000 1.002 11 S CB 1.800 65.205 63.200 0.341 0.000 0.921 11 S HN 0.972 nan 8.310 nan 0.000 0.554 12 R N 0.636 121.130 120.500 -0.010 0.000 2.066 12 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 12 R C 0.317 176.422 176.300 -0.324 0.000 1.131 12 R CA 1.312 57.299 56.100 -0.189 0.000 0.955 12 R CB -0.100 30.035 30.300 -0.275 0.000 0.851 12 R HN 0.813 nan 8.270 nan 0.000 0.432 13 H N -0.636 118.489 119.070 0.092 0.000 2.622 13 H HA 0.325 4.880 4.556 -0.000 0.000 0.363 13 H C -2.360 173.039 175.328 0.119 0.000 1.151 13 H CA -2.811 53.286 56.048 0.081 0.000 1.184 13 H CB 1.286 31.070 29.762 0.037 0.000 1.643 13 H HN -0.025 nan 8.280 nan 0.000 0.531 14 P HA -0.071 nan 4.420 nan 0.000 0.259 14 P C -2.250 175.168 177.300 0.197 0.000 1.155 14 P CA -0.367 62.851 63.100 0.196 0.000 0.759 14 P CB -0.293 31.488 31.700 0.135 0.000 0.753 15 P HA 0.063 nan 4.420 nan 0.000 0.269 15 P C -0.534 176.848 177.300 0.136 0.000 1.209 15 P CA 0.416 63.667 63.100 0.252 0.000 0.776 15 P CB 0.805 32.805 31.700 0.501 0.000 0.876 16 E N 1.951 122.189 120.200 0.064 0.000 2.294 16 E HA 0.139 4.489 4.350 -0.000 0.000 0.272 16 E C -0.814 175.791 176.600 0.009 0.000 0.896 16 E CA -0.670 55.749 56.400 0.033 0.000 0.802 16 E CB 0.625 30.329 29.700 0.007 0.000 1.267 16 E HN 0.229 nan 8.360 nan 0.000 0.406 17 N N 2.872 121.595 118.700 0.038 0.000 2.418 17 N HA 0.082 4.822 4.740 -0.000 0.000 0.277 17 N C 0.484 176.000 175.510 0.010 0.000 1.317 17 N CA 1.622 54.695 53.050 0.039 0.000 0.922 17 N CB 0.775 39.295 38.487 0.056 0.000 1.194 17 N HN 0.856 nan 8.380 nan 0.000 0.485 18 G N 1.415 110.208 108.800 -0.011 0.000 2.203 18 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.231 18 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.231 18 G C -0.082 174.791 174.900 -0.045 0.000 1.058 18 G CA -0.213 44.874 45.100 -0.022 0.000 0.781 18 G HN 0.605 nan 8.290 nan 0.000 0.496 19 K N 0.260 120.611 120.400 -0.082 0.000 2.507 19 K HA 0.503 4.823 4.320 -0.000 0.000 0.251 19 K C -2.839 173.668 176.600 -0.154 0.000 0.943 19 K CA -2.243 53.987 56.287 -0.095 0.000 0.794 19 K CB 2.410 34.864 32.500 -0.076 0.000 1.188 19 K HN -0.058 nan 8.250 nan 0.000 0.428 20 P HA 0.036 nan 4.420 nan 0.000 0.260 20 P C -0.955 176.249 177.300 -0.160 0.000 1.185 20 P CA 0.179 63.192 63.100 -0.144 0.000 0.763 20 P CB 0.427 32.079 31.700 -0.080 0.000 0.776 21 N N 2.881 121.425 118.700 -0.259 0.000 3.038 21 N HA 0.592 5.332 4.740 -0.000 0.000 0.307 21 N C -1.303 174.195 175.510 -0.020 0.000 1.441 21 N CA -0.711 52.226 53.050 -0.188 0.000 0.772 21 N CB 1.350 39.572 38.487 -0.442 0.000 1.651 21 N HN 0.078 nan 8.380 nan 0.000 0.593 22 I N 1.232 121.899 120.570 0.162 0.000 2.533 22 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 22 I C -1.054 175.133 176.117 0.116 0.000 1.056 22 I CA -0.683 60.733 61.300 0.194 0.000 1.057 22 I CB 2.407 40.453 38.000 0.077 0.000 1.240 22 I HN 0.302 nan 8.210 nan 0.000 0.423 23 L N 7.312 128.417 121.223 -0.197 0.000 2.280 23 L HA 0.513 4.852 4.340 -0.000 0.000 0.287 23 L C -0.623 175.966 176.870 -0.469 0.000 1.023 23 L CA -0.090 54.329 54.840 -0.702 0.000 0.819 23 L CB 0.537 41.708 42.059 -1.481 0.000 1.212 23 L HN 0.479 nan 8.230 nan 0.000 0.420 24 N N 3.393 121.753 118.700 -0.566 0.000 2.473 24 N HA 0.320 5.059 4.740 -0.000 0.000 0.291 24 N C -1.154 174.090 175.510 -0.444 0.000 1.083 24 N CA -0.295 52.428 53.050 -0.545 0.000 0.951 24 N CB 1.798 39.707 38.487 -0.964 0.000 1.164 24 N HN 0.550 nan 8.380 nan 0.000 0.480 25 c N 3.840 122.342 118.600 -0.163 0.000 2.386 25 c HA 0.319 4.889 4.570 -0.000 0.000 0.318 25 c C -0.873 173.322 174.090 0.175 0.000 1.128 25 c CA -0.764 55.563 56.329 -0.003 0.000 1.438 25 c CB -1.546 40.950 42.510 -0.025 0.000 1.987 25 c HN 0.644 nan 8.230 nan 0.000 0.426 26 Y N 6.035 126.423 120.300 0.147 0.000 2.594 26 Y HA 0.558 5.108 4.550 -0.000 0.000 0.342 26 Y C -0.282 175.741 175.900 0.205 0.000 1.010 26 Y CA -0.387 57.847 58.100 0.224 0.000 1.270 26 Y CB 0.644 39.316 38.460 0.354 0.000 1.125 26 Y HN 0.505 nan 8.280 nan 0.000 0.513 27 V N 6.513 126.444 119.914 0.029 0.000 2.383 27 V HA 0.481 4.601 4.120 -0.000 0.000 0.275 27 V C 0.170 176.307 176.094 0.072 0.000 1.036 27 V CA -0.239 62.074 62.300 0.022 0.000 0.889 27 V CB 1.059 32.895 31.823 0.021 0.000 0.985 27 V HN 0.830 nan 8.190 nan 0.000 0.459 28 T N 1.349 115.920 114.554 0.028 0.000 2.887 28 T HA 0.625 4.975 4.350 -0.000 0.000 0.292 28 T C -0.265 174.540 174.700 0.176 0.000 1.087 28 T CA -0.737 61.380 62.100 0.029 0.000 1.009 28 T CB 1.660 70.396 68.868 -0.220 0.000 1.203 28 T HN 0.451 nan 8.240 nan 0.000 0.518 29 Q N -0.047 119.795 119.800 0.070 0.000 2.464 29 Q HA -0.104 4.236 4.340 -0.000 0.000 0.304 29 Q C -0.968 175.137 176.000 0.175 0.000 1.401 29 Q CA 0.781 56.629 55.803 0.076 0.000 0.806 29 Q CB -2.337 26.437 28.738 0.061 0.000 1.134 29 Q HN 0.729 nan 8.270 nan 0.000 0.411 30 F N -2.506 117.512 119.950 0.114 0.000 2.629 30 F HA 0.933 5.460 4.527 -0.000 0.000 0.316 30 F C -0.495 175.536 175.800 0.386 0.000 1.081 30 F CA -1.102 56.946 58.000 0.081 0.000 0.954 30 F CB 1.803 40.648 39.000 -0.257 0.000 1.337 30 F HN 0.088 nan 8.300 nan 0.000 0.474 31 H N 0.991 120.385 119.070 0.541 0.000 3.151 31 H HA 0.294 4.850 4.556 -0.000 0.000 0.333 31 H C -3.152 172.482 175.328 0.511 0.000 1.093 31 H CA -1.227 55.144 56.048 0.538 0.000 1.342 31 H CB 3.099 33.056 29.762 0.325 0.000 1.983 31 H HN 0.534 nan 8.280 nan 0.000 0.503 32 P HA 0.098 nan 4.420 nan 0.000 0.274 32 P C -2.215 175.086 177.300 0.002 0.000 1.264 32 P CA -0.969 62.121 63.100 -0.017 0.000 0.795 32 P CB 0.475 32.270 31.700 0.157 0.000 1.064 33 P HA -0.030 nan 4.420 nan 0.000 0.245 33 P C -0.114 177.048 177.300 -0.230 0.000 1.212 33 P CA 0.728 63.348 63.100 -0.801 0.000 0.774 33 P CB -0.495 30.289 31.700 -1.526 0.000 0.999 34 H N 0.777 119.770 119.070 -0.129 0.000 3.026 34 H HA 0.381 4.937 4.556 -0.000 0.000 0.289 34 H C 0.416 175.708 175.328 -0.060 0.000 1.022 34 H CA 0.549 56.532 56.048 -0.108 0.000 1.477 34 H CB -0.203 29.470 29.762 -0.149 0.000 1.510 34 H HN 0.118 nan 8.280 nan 0.000 0.535 35 I N 1.683 122.263 120.570 0.017 0.000 2.918 35 I HA 0.263 4.433 4.170 -0.000 0.000 0.301 35 I C -1.359 174.722 176.117 -0.060 0.000 1.312 35 I CA -0.714 60.564 61.300 -0.037 0.000 1.007 35 I CB 2.305 40.173 38.000 -0.221 0.000 1.281 35 I HN 0.615 nan 8.210 nan 0.000 0.440 36 E N 6.699 126.857 120.200 -0.070 0.000 2.246 36 E HA 0.582 4.932 4.350 -0.000 0.000 0.266 36 E C -1.845 174.711 176.600 -0.074 0.000 0.880 36 E CA -0.591 55.773 56.400 -0.061 0.000 0.762 36 E CB 1.883 31.555 29.700 -0.046 0.000 1.180 36 E HN 0.496 nan 8.360 nan 0.000 0.416 37 I N 4.196 124.726 120.570 -0.067 0.000 2.410 37 I HA 0.223 4.393 4.170 -0.000 0.000 0.286 37 I C -0.449 175.632 176.117 -0.061 0.000 1.009 37 I CA -0.596 60.663 61.300 -0.068 0.000 1.111 37 I CB 1.730 39.693 38.000 -0.062 0.000 1.262 37 I HN 0.408 nan 8.210 nan 0.000 0.443 38 Q N 7.055 126.818 119.800 -0.062 0.000 2.282 38 Q HA 0.643 4.983 4.340 -0.000 0.000 0.260 38 Q C -1.003 174.957 176.000 -0.068 0.000 0.964 38 Q CA -0.740 55.028 55.803 -0.059 0.000 0.880 38 Q CB 2.929 31.635 28.738 -0.053 0.000 1.286 38 Q HN 0.559 nan 8.270 nan 0.000 0.445 39 M N 3.287 122.847 119.600 -0.066 0.000 2.268 39 M HA 0.483 4.963 4.480 -0.000 0.000 0.344 39 M C -0.902 175.374 176.300 -0.040 0.000 1.106 39 M CA -0.579 54.679 55.300 -0.070 0.000 1.010 39 M CB 1.235 33.779 32.600 -0.095 0.000 1.649 39 M HN 0.422 nan 8.290 nan 0.000 0.443 40 L N 2.661 123.867 121.223 -0.028 0.000 2.346 40 L HA 0.578 4.918 4.340 -0.000 0.000 0.274 40 L C -0.311 176.564 176.870 0.009 0.000 1.007 40 L CA -0.680 54.149 54.840 -0.018 0.000 0.818 40 L CB 2.022 44.049 42.059 -0.054 0.000 1.284 40 L HN 0.611 nan 8.230 nan 0.000 0.424 41 K N 3.274 123.646 120.400 -0.046 0.000 2.449 41 K HA 0.292 4.612 4.320 -0.000 0.000 0.257 41 K C -0.500 176.005 176.600 -0.158 0.000 0.989 41 K CA -0.411 55.743 56.287 -0.221 0.000 0.916 41 K CB 0.475 32.875 32.500 -0.168 0.000 1.136 41 K HN 0.668 nan 8.250 nan 0.000 0.439 42 N N 3.296 121.906 118.700 -0.151 0.000 2.735 42 N HA -0.212 4.527 4.740 -0.000 0.000 0.248 42 N C 0.573 176.087 175.510 0.006 0.000 1.083 42 N CA 1.310 54.332 53.050 -0.047 0.000 0.703 42 N CB -1.366 37.085 38.487 -0.061 0.000 1.005 42 N HN 1.096 nan 8.380 nan 0.000 0.550 43 G N -0.504 108.314 108.800 0.031 0.000 2.245 43 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.264 43 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.264 43 G C 0.026 174.928 174.900 0.004 0.000 0.985 43 G CA 1.072 46.193 45.100 0.035 0.000 0.625 43 G HN 0.680 nan 8.290 nan 0.000 0.536 44 K N 1.544 121.939 120.400 -0.009 0.000 2.201 44 K HA 0.422 4.741 4.320 -0.000 0.000 0.278 44 K C 0.855 177.445 176.600 -0.015 0.000 1.027 44 K CA -0.492 55.788 56.287 -0.012 0.000 0.909 44 K CB 0.350 32.842 32.500 -0.012 0.000 1.062 44 K HN 0.441 nan 8.250 nan 0.000 0.465 45 K N 4.714 125.105 120.400 -0.014 0.000 2.368 45 K HA 0.138 4.458 4.320 -0.000 0.000 0.282 45 K C -0.278 176.317 176.600 -0.009 0.000 1.035 45 K CA -0.307 55.971 56.287 -0.016 0.000 0.973 45 K CB 0.422 32.909 32.500 -0.022 0.000 0.957 45 K HN 0.424 nan 8.250 nan 0.000 0.474 46 I N 5.464 126.032 120.570 -0.004 0.000 2.533 46 I HA -0.005 4.165 4.170 -0.000 0.000 0.284 46 I C -1.015 175.097 176.117 -0.009 0.000 1.109 46 I CA -1.767 59.538 61.300 0.008 0.000 1.412 46 I CB 0.746 38.761 38.000 0.024 0.000 1.396 46 I HN 0.716 nan 8.210 nan 0.000 0.543 47 P HA -0.139 nan 4.420 nan 0.000 0.213 47 P C -0.210 177.075 177.300 -0.024 0.000 1.170 47 P CA 1.235 64.328 63.100 -0.012 0.000 0.893 47 P CB -0.029 31.668 31.700 -0.005 0.000 0.784 48 K N 0.900 121.285 120.400 -0.025 0.000 2.231 48 K HA 0.449 4.769 4.320 -0.000 0.000 0.275 48 K C -0.934 175.622 176.600 -0.074 0.000 1.105 48 K CA -0.543 55.718 56.287 -0.043 0.000 0.931 48 K CB 0.898 33.378 32.500 -0.033 0.000 1.296 48 K HN -0.184 nan 8.250 nan 0.000 0.446 49 V N 3.804 123.662 119.914 -0.094 0.000 2.378 49 V HA 0.148 4.268 4.120 -0.000 0.000 0.288 49 V C -0.047 175.934 176.094 -0.187 0.000 1.016 49 V CA -0.807 61.408 62.300 -0.141 0.000 0.840 49 V CB 1.201 32.961 31.823 -0.106 0.000 0.994 49 V HN 0.719 nan 8.190 nan 0.000 0.431 50 E N 4.667 124.660 120.200 -0.345 0.000 2.318 50 E HA 0.612 4.962 4.350 -0.000 0.000 0.265 50 E C -0.564 175.846 176.600 -0.317 0.000 1.069 50 E CA -0.542 55.618 56.400 -0.400 0.000 0.893 50 E CB 2.508 31.773 29.700 -0.725 0.000 1.076 50 E HN 0.586 nan 8.360 nan 0.000 0.414 51 M N 1.183 120.722 119.600 -0.102 0.000 2.371 51 M HA 0.163 4.642 4.480 -0.000 0.000 0.287 51 M C -0.470 175.889 176.300 0.097 0.000 1.149 51 M CA -0.406 54.913 55.300 0.031 0.000 0.929 51 M CB 1.952 34.557 32.600 0.008 0.000 1.683 51 M HN 0.634 nan 8.290 nan 0.000 0.470 52 S N 2.253 118.044 115.700 0.152 0.000 2.617 52 S HA 0.310 4.780 4.470 -0.000 0.000 0.255 52 S C -0.354 174.297 174.600 0.084 0.000 1.318 52 S CA -0.367 57.910 58.200 0.129 0.000 0.978 52 S CB 0.388 63.678 63.200 0.149 0.000 0.961 52 S HN 0.694 nan 8.310 nan 0.000 0.582 53 D N 0.457 120.894 120.400 0.063 0.000 2.264 53 D HA 0.308 4.948 4.640 -0.000 0.000 0.249 53 D C -0.077 176.234 176.300 0.018 0.000 1.070 53 D CA -0.275 53.746 54.000 0.035 0.000 0.912 53 D CB 0.742 41.557 40.800 0.024 0.000 1.193 53 D HN 0.594 nan 8.370 nan 0.000 0.427 54 M N 1.804 121.411 119.600 0.011 0.000 2.238 54 M HA 0.158 4.638 4.480 -0.000 0.000 0.350 54 M C -0.464 175.817 176.300 -0.031 0.000 1.321 54 M CA 0.502 55.806 55.300 0.006 0.000 1.097 54 M CB 0.108 32.717 32.600 0.015 0.000 1.713 54 M HN 0.381 nan 8.290 nan 0.000 0.455 55 S N 4.079 119.670 115.700 -0.183 0.000 2.720 55 S HA 0.887 5.357 4.470 -0.000 0.000 0.287 55 S C -1.029 173.376 174.600 -0.324 0.000 1.168 55 S CA -1.049 56.983 58.200 -0.280 0.000 0.832 55 S CB 1.305 64.243 63.200 -0.437 0.000 1.166 55 S HN 0.742 nan 8.310 nan 0.000 0.493 56 F N -0.824 118.960 119.950 -0.278 0.000 2.599 56 F HA 0.886 5.413 4.527 -0.000 0.000 0.311 56 F C -0.343 175.532 175.800 0.126 0.000 1.076 56 F CA -0.928 56.966 58.000 -0.176 0.000 0.937 56 F CB 1.062 39.798 39.000 -0.439 0.000 1.282 56 F HN 0.574 nan 8.300 nan 0.000 0.460 57 S N 1.008 116.924 115.700 0.361 0.000 2.655 57 S HA 0.263 4.733 4.470 -0.000 0.000 0.265 57 S C 0.682 175.278 174.600 -0.006 0.000 1.240 57 S CA -1.012 57.279 58.200 0.151 0.000 0.986 57 S CB 0.954 64.184 63.200 0.051 0.000 0.985 57 S HN 0.726 nan 8.310 nan 0.000 0.562 58 K N 0.883 121.203 120.400 -0.133 0.000 2.585 58 K HA -0.091 4.229 4.320 -0.000 0.000 0.194 58 K C 0.426 176.752 176.600 -0.457 0.000 1.037 58 K CA 1.065 57.183 56.287 -0.282 0.000 0.964 58 K CB -0.289 32.080 32.500 -0.218 0.000 0.787 58 K HN 0.619 nan 8.250 nan 0.000 0.488 59 D N -1.675 118.532 120.400 -0.320 0.000 2.402 59 D HA -0.065 4.575 4.640 -0.000 0.000 0.216 59 D C 0.100 176.277 176.300 -0.206 0.000 1.128 59 D CA -0.409 53.398 54.000 -0.322 0.000 0.833 59 D CB -0.279 40.443 40.800 -0.129 0.000 0.971 59 D HN 0.379 nan 8.370 nan 0.000 0.503 60 W N 0.212 121.511 121.300 -0.000 0.000 0.999 60 W HA -0.282 4.378 4.660 -0.000 0.000 0.229 60 W C 0.484 176.823 176.519 -0.300 0.000 0.956 60 W CA 0.366 57.615 57.345 -0.160 0.000 0.366 60 W CB -1.974 27.364 29.460 -0.204 0.000 1.957 60 W HN 0.173 nan 8.180 nan 0.000 1.176 61 S N 1.124 116.836 115.700 0.019 0.000 2.580 61 S HA 0.594 5.064 4.470 -0.000 0.000 0.274 61 S C -0.369 174.091 174.600 -0.232 0.000 1.329 61 S CA -0.556 57.599 58.200 -0.075 0.000 1.036 61 S CB 0.734 63.939 63.200 0.007 0.000 0.919 61 S HN 0.079 nan 8.310 nan 0.000 0.515 62 F N 1.895 121.653 119.950 -0.320 0.000 2.375 62 F HA 0.523 5.050 4.527 -0.000 0.000 0.333 62 F C 0.191 175.637 175.800 -0.590 0.000 1.104 62 F CA -0.626 57.059 58.000 -0.525 0.000 1.149 62 F CB 0.869 39.366 39.000 -0.837 0.000 1.190 62 F HN 0.743 nan 8.300 nan 0.000 0.533 63 Y N 1.251 121.509 120.300 -0.070 0.000 2.524 63 Y HA 0.831 5.381 4.550 -0.000 0.000 0.347 63 Y C -1.642 174.384 175.900 0.211 0.000 1.005 63 Y CA -1.808 56.317 58.100 0.041 0.000 1.025 63 Y CB 1.477 39.937 38.460 0.000 0.000 1.275 63 Y HN 0.556 nan 8.280 nan 0.000 0.460 64 I N 3.338 124.152 120.570 0.406 0.000 2.752 64 I HA 0.524 4.694 4.170 -0.000 0.000 0.295 64 I C -2.194 174.153 176.117 0.383 0.000 1.219 64 I CA -0.964 60.535 61.300 0.331 0.000 1.030 64 I CB 2.265 40.445 38.000 0.300 0.000 1.259 64 I HN 0.807 nan 8.210 nan 0.000 0.423 65 L N 7.462 128.893 121.223 0.347 0.000 2.280 65 L HA 0.904 5.244 4.340 -0.000 0.000 0.287 65 L C -0.676 176.337 176.870 0.238 0.000 1.023 65 L CA -0.037 55.004 54.840 0.335 0.000 0.819 65 L CB 1.013 43.240 42.059 0.281 0.000 1.212 65 L HN 0.681 nan 8.230 nan 0.000 0.420 66 A N 4.147 127.074 122.820 0.178 0.000 2.317 66 A HA 0.779 5.098 4.320 -0.000 0.000 0.327 66 A C -1.164 176.473 177.584 0.088 0.000 1.178 66 A CA -0.275 51.818 52.037 0.093 0.000 0.817 66 A CB 0.368 19.380 19.000 0.019 0.000 1.189 66 A HN 1.005 nan 8.150 nan 0.000 0.489 67 H N -1.257 117.771 119.070 -0.071 0.000 3.046 67 H HA 0.832 5.388 4.556 -0.000 0.000 0.363 67 H C -0.768 174.500 175.328 -0.100 0.000 1.203 67 H CA -0.227 55.749 56.048 -0.119 0.000 1.169 67 H CB 1.652 31.349 29.762 -0.107 0.000 1.851 67 H HN 0.603 nan 8.280 nan 0.000 0.546 68 T N 0.618 115.105 114.554 -0.111 0.000 2.864 68 T HA 0.295 4.645 4.350 -0.000 0.000 0.299 68 T C -1.268 173.427 174.700 -0.008 0.000 1.166 68 T CA -0.883 61.152 62.100 -0.108 0.000 1.007 68 T CB 1.616 70.413 68.868 -0.119 0.000 1.219 68 T HN 0.734 nan 8.240 nan 0.000 0.506 69 E N 1.648 121.869 120.200 0.034 0.000 2.227 69 E HA 0.548 4.898 4.350 -0.000 0.000 0.282 69 E C -1.076 175.620 176.600 0.159 0.000 1.015 69 E CA -0.468 55.990 56.400 0.096 0.000 0.823 69 E CB 1.030 30.765 29.700 0.059 0.000 1.081 69 E HN 0.452 nan 8.360 nan 0.000 0.396 70 F N -1.169 118.681 119.950 -0.166 0.000 2.641 70 F HA 0.389 4.915 4.527 -0.000 0.000 0.308 70 F C -1.101 174.599 175.800 -0.168 0.000 1.105 70 F CA -1.134 56.738 58.000 -0.213 0.000 0.964 70 F CB 1.198 39.858 39.000 -0.565 0.000 1.294 70 F HN 0.027 nan 8.300 nan 0.000 0.442 71 T N 4.994 119.387 114.554 -0.269 0.000 2.832 71 T HA 0.370 4.720 4.350 -0.000 0.000 0.313 71 T C -2.734 171.812 174.700 -0.257 0.000 1.035 71 T CA -1.220 60.682 62.100 -0.330 0.000 0.950 71 T CB 0.715 69.526 68.868 -0.096 0.000 0.984 71 T HN 0.391 nan 8.240 nan 0.000 0.486 72 P HA 0.070 nan 4.420 nan 0.000 0.263 72 P C 0.467 177.865 177.300 0.164 0.000 1.247 72 P CA -0.118 62.969 63.100 -0.021 0.000 0.876 72 P CB -0.285 31.410 31.700 -0.007 0.000 0.928 73 T N -0.144 114.580 114.554 0.283 0.000 2.849 73 T HA 0.087 4.437 4.350 -0.000 0.000 0.284 73 T C 1.431 176.251 174.700 0.201 0.000 1.004 73 T CA -0.291 61.926 62.100 0.195 0.000 1.021 73 T CB 1.201 70.171 68.868 0.171 0.000 1.013 73 T HN 0.241 nan 8.240 nan 0.000 0.527 74 E N 0.725 121.003 120.200 0.130 0.000 2.086 74 E HA -0.189 4.161 4.350 -0.000 0.000 0.200 74 E C 1.974 178.642 176.600 0.113 0.000 1.012 74 E CA 2.569 59.033 56.400 0.106 0.000 0.812 74 E CB -0.787 28.954 29.700 0.069 0.000 0.743 74 E HN 0.824 nan 8.360 nan 0.000 0.453 75 T N -0.856 113.763 114.554 0.109 0.000 3.042 75 T HA 0.043 4.393 4.350 -0.000 0.000 0.245 75 T C 0.121 174.878 174.700 0.095 0.000 1.029 75 T CA 0.011 62.161 62.100 0.084 0.000 1.120 75 T CB -0.228 68.672 68.868 0.054 0.000 0.917 75 T HN 0.099 nan 8.240 nan 0.000 0.467 76 D N 2.273 122.745 120.400 0.120 0.000 2.414 76 D HA 0.165 4.805 4.640 -0.000 0.000 0.242 76 D C -0.426 175.920 176.300 0.076 0.000 1.129 76 D CA 0.690 54.717 54.000 0.045 0.000 0.885 76 D CB 1.326 42.135 40.800 0.015 0.000 1.198 76 D HN 0.229 nan 8.370 nan 0.000 0.437 77 T N 2.203 116.715 114.554 -0.069 0.000 2.859 77 T HA 0.431 4.781 4.350 -0.000 0.000 0.281 77 T C -0.720 173.902 174.700 -0.130 0.000 1.005 77 T CA -0.394 61.748 62.100 0.069 0.000 1.025 77 T CB 0.641 69.572 68.868 0.105 0.000 0.977 77 T HN 0.156 nan 8.240 nan 0.000 0.458 78 Y N 0.487 120.969 120.300 0.304 0.000 2.545 78 Y HA 0.731 5.281 4.550 -0.000 0.000 0.348 78 Y C 0.142 176.139 175.900 0.161 0.000 1.002 78 Y CA -0.922 57.270 58.100 0.153 0.000 1.039 78 Y CB 2.129 40.569 38.460 -0.034 0.000 1.271 78 Y HN 0.848 nan 8.280 nan 0.000 0.467 79 A N 0.391 123.285 122.820 0.123 0.000 2.601 79 A HA 0.661 4.980 4.320 -0.000 0.000 0.291 79 A C -2.006 175.507 177.584 -0.118 0.000 1.075 79 A CA -0.739 51.237 52.037 -0.101 0.000 0.671 79 A CB 1.133 19.803 19.000 -0.550 0.000 1.277 79 A HN 0.827 nan 8.150 nan 0.000 0.417 80 c N 0.705 119.220 118.600 -0.140 0.000 2.369 80 c HA 0.838 5.408 4.570 -0.000 0.000 0.322 80 c C -0.066 173.953 174.090 -0.118 0.000 1.258 80 c CA -0.376 55.890 56.329 -0.105 0.000 1.487 80 c CB 0.311 42.785 42.510 -0.060 0.000 2.165 80 c HN 0.849 nan 8.230 nan 0.000 0.483 81 R N 4.310 124.749 120.500 -0.102 0.000 2.393 81 R HA 0.733 5.073 4.340 -0.000 0.000 0.315 81 R C -1.543 174.715 176.300 -0.071 0.000 0.952 81 R CA -0.338 55.708 56.100 -0.090 0.000 0.842 81 R CB 1.522 31.771 30.300 -0.085 0.000 1.163 81 R HN 0.637 nan 8.270 nan 0.000 0.450 82 V N 5.546 125.421 119.914 -0.065 0.000 2.378 82 V HA 0.322 4.442 4.120 -0.000 0.000 0.288 82 V C -0.436 175.631 176.094 -0.046 0.000 1.016 82 V CA -0.892 61.364 62.300 -0.073 0.000 0.840 82 V CB 1.628 33.390 31.823 -0.101 0.000 0.994 82 V HN 0.633 nan 8.190 nan 0.000 0.431 83 K N 4.914 125.290 120.400 -0.041 0.000 2.253 83 K HA 0.462 4.782 4.320 -0.000 0.000 0.277 83 K C -0.672 175.937 176.600 0.015 0.000 1.053 83 K CA -0.385 55.892 56.287 -0.017 0.000 0.892 83 K CB 1.204 33.686 32.500 -0.030 0.000 1.102 83 K HN 0.751 nan 8.250 nan 0.000 0.469 84 H N 2.351 121.373 119.070 -0.080 0.000 2.806 84 H HA 0.129 4.685 4.556 -0.000 0.000 0.367 84 H C -0.389 174.922 175.328 -0.027 0.000 1.136 84 H CA -0.391 55.613 56.048 -0.074 0.000 1.178 84 H CB 1.836 31.534 29.762 -0.107 0.000 1.718 84 H HN 0.530 nan 8.280 nan 0.000 0.540 85 D N 2.089 122.187 120.400 -0.504 0.000 2.392 85 D HA -0.104 4.536 4.640 -0.000 0.000 0.228 85 D C 1.518 177.750 176.300 -0.114 0.000 1.003 85 D CA 0.913 54.747 54.000 -0.277 0.000 0.917 85 D CB 0.296 40.914 40.800 -0.304 0.000 0.890 85 D HN 0.499 nan 8.370 nan 0.000 0.532 86 S N -0.577 115.169 115.700 0.076 0.000 2.535 86 S HA 0.091 4.560 4.470 -0.000 0.000 0.214 86 S C 0.727 175.420 174.600 0.156 0.000 0.980 86 S CA -0.431 57.900 58.200 0.218 0.000 0.907 86 S CB -0.099 63.358 63.200 0.429 0.000 0.790 86 S HN 0.122 nan 8.310 nan 0.000 0.510 87 M N -0.036 119.639 119.600 0.125 0.000 2.326 87 M HA 0.788 5.268 4.480 -0.000 0.000 0.292 87 M C 0.512 176.836 176.300 0.041 0.000 1.081 87 M CA -0.749 54.597 55.300 0.076 0.000 0.919 87 M CB 1.882 34.528 32.600 0.077 0.000 1.634 87 M HN -0.111 nan 8.290 nan 0.000 0.451 88 A N 1.119 123.956 122.820 0.027 0.000 2.070 88 A HA 0.036 4.356 4.320 -0.000 0.000 0.220 88 A C 0.567 178.157 177.584 0.010 0.000 1.159 88 A CA 1.135 53.180 52.037 0.012 0.000 0.656 88 A CB -0.206 18.801 19.000 0.011 0.000 0.800 88 A HN 0.826 nan 8.150 nan 0.000 0.453 89 E N -0.104 120.105 120.200 0.016 0.000 2.227 89 E HA 0.457 4.807 4.350 -0.000 0.000 0.268 89 E C -2.961 173.647 176.600 0.014 0.000 0.907 89 E CA -2.572 53.835 56.400 0.013 0.000 0.786 89 E CB 0.528 30.237 29.700 0.015 0.000 1.191 89 E HN 0.016 nan 8.360 nan 0.000 0.411 90 P HA 0.090 nan 4.420 nan 0.000 0.271 90 P C -0.475 176.823 177.300 -0.003 0.000 1.216 90 P CA -0.057 63.041 63.100 -0.003 0.000 0.776 90 P CB 0.636 32.328 31.700 -0.014 0.000 0.881 91 K N 1.822 122.216 120.400 -0.009 0.000 2.227 91 K HA 0.363 4.683 4.320 -0.000 0.000 0.280 91 K C -0.740 175.840 176.600 -0.033 0.000 1.041 91 K CA -0.227 56.055 56.287 -0.009 0.000 0.905 91 K CB 0.434 32.930 32.500 -0.006 0.000 1.068 91 K HN 0.388 nan 8.250 nan 0.000 0.470 92 T N 2.922 117.455 114.554 -0.035 0.000 2.786 92 T HA 0.301 4.651 4.350 -0.000 0.000 0.283 92 T C -0.849 173.796 174.700 -0.091 0.000 0.992 92 T CA -0.642 61.394 62.100 -0.107 0.000 0.954 92 T CB 1.360 70.136 68.868 -0.153 0.000 0.934 92 T HN 0.222 nan 8.240 nan 0.000 0.440 93 V N 4.344 124.190 119.914 -0.114 0.000 2.409 93 V HA 0.380 4.500 4.120 -0.000 0.000 0.291 93 V C -0.859 175.201 176.094 -0.057 0.000 1.020 93 V CA -0.997 61.294 62.300 -0.015 0.000 0.848 93 V CB 0.671 32.523 31.823 0.049 0.000 0.990 93 V HN 0.804 nan 8.190 nan 0.000 0.430 94 Y N 2.412 122.773 120.300 0.103 0.000 2.304 94 Y HA 0.235 4.785 4.550 -0.000 0.000 0.327 94 Y C 0.106 176.127 175.900 0.202 0.000 1.209 94 Y CA -0.053 58.131 58.100 0.140 0.000 1.299 94 Y CB 0.860 39.380 38.460 0.099 0.000 1.249 94 Y HN 0.756 nan 8.280 nan 0.000 0.519 95 W N 5.380 126.810 121.300 0.217 0.000 2.485 95 W HA 0.150 4.810 4.660 -0.000 0.000 0.315 95 W C -0.632 175.989 176.519 0.169 0.000 1.304 95 W CA -0.875 56.561 57.345 0.151 0.000 1.345 95 W CB 0.023 29.542 29.460 0.099 0.000 1.368 95 W HN 0.385 nan 8.180 nan 0.000 0.497 96 D N 5.301 125.532 120.400 -0.282 0.000 2.280 96 D HA 0.128 4.767 4.640 -0.000 0.000 0.243 96 D C 1.374 177.180 176.300 -0.825 0.000 1.129 96 D CA -0.249 53.497 54.000 -0.423 0.000 0.848 96 D CB 1.077 41.786 40.800 -0.153 0.000 1.107 96 D HN 0.648 nan 8.370 nan 0.000 0.471 97 R N 2.570 122.513 120.500 -0.927 0.000 2.090 97 R HA 0.021 4.361 4.340 -0.000 0.000 0.219 97 R C 0.731 176.862 176.300 -0.282 0.000 1.100 97 R CA 0.375 55.960 56.100 -0.860 0.000 0.991 97 R CB -0.256 29.540 30.300 -0.839 0.000 0.893 97 R HN 0.206 nan 8.270 nan 0.000 0.443 98 D N 1.518 121.796 120.400 -0.204 0.000 2.103 98 D HA -0.171 4.469 4.640 -0.000 0.000 0.190 98 D C 1.344 177.607 176.300 -0.061 0.000 0.997 98 D CA 1.146 55.092 54.000 -0.091 0.000 0.833 98 D CB -0.329 40.426 40.800 -0.075 0.000 0.961 98 D HN 0.133 nan 8.370 nan 0.000 0.447 99 M N 0.000 119.553 119.600 -0.078 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 99 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411