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 1mhc_1_B 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 0.000 176.171 176.117 0.091 0.000 1.063 1 I CA 0.000 61.310 61.300 0.017 0.000 1.566 1 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 2 Q N 3.116 122.992 119.800 0.125 0.000 2.264 2 Q HA 0.061 4.399 4.340 -0.004 0.000 0.296 2 Q C -0.357 175.765 176.000 0.204 0.000 1.103 2 Q CA 0.813 56.739 55.803 0.205 0.000 0.967 2 Q CB 0.074 28.899 28.738 0.145 0.000 1.090 2 Q HN 0.341 nan 8.270 nan 0.000 0.379 3 K N 2.536 123.100 120.400 0.273 0.000 2.293 3 K HA 0.275 4.593 4.320 -0.004 0.000 0.267 3 K C -0.217 176.497 176.600 0.189 0.000 1.010 3 K CA -0.442 55.961 56.287 0.193 0.000 0.875 3 K CB 1.363 33.967 32.500 0.174 0.000 1.106 3 K HN 0.392 nan 8.250 nan 0.000 0.450 4 T N 5.510 120.147 114.554 0.137 0.000 2.928 4 T HA 0.073 4.420 4.350 -0.004 0.000 0.305 4 T C -2.065 172.679 174.700 0.074 0.000 1.035 4 T CA -0.739 61.423 62.100 0.104 0.000 1.145 4 T CB 0.300 69.219 68.868 0.085 0.000 0.963 4 T HN 0.375 nan 8.240 nan 0.000 0.545 5 P HA 0.141 nan 4.420 nan 0.000 0.279 5 P C -0.792 176.538 177.300 0.049 0.000 1.239 5 P CA -0.545 62.592 63.100 0.061 0.000 0.789 5 P CB 0.741 32.386 31.700 -0.091 0.000 0.933 6 Q N 2.609 122.446 119.800 0.061 0.000 2.245 6 Q HA 0.520 4.858 4.340 -0.004 0.000 0.256 6 Q C -1.117 174.905 176.000 0.038 0.000 0.942 6 Q CA -0.691 55.136 55.803 0.040 0.000 0.896 6 Q CB 0.808 29.562 28.738 0.027 0.000 1.272 6 Q HN 0.420 nan 8.270 nan 0.000 0.442 7 I N 2.640 123.241 120.570 0.052 0.000 2.608 7 I HA 0.363 4.531 4.170 -0.004 0.000 0.295 7 I C -0.748 175.444 176.117 0.126 0.000 1.049 7 I CA -0.793 60.553 61.300 0.077 0.000 1.063 7 I CB 2.300 40.334 38.000 0.056 0.000 1.248 7 I HN 0.572 nan 8.210 nan 0.000 0.424 8 Q N 4.682 124.608 119.800 0.210 0.000 2.305 8 Q HA 0.586 4.923 4.340 -0.004 0.000 0.271 8 Q C -1.531 174.722 176.000 0.422 0.000 1.046 8 Q CA -0.752 55.228 55.803 0.295 0.000 0.798 8 Q CB 3.649 32.570 28.738 0.305 0.000 1.286 8 Q HN 0.378 nan 8.270 nan 0.000 0.435 9 V N 3.862 124.011 119.914 0.391 0.000 2.409 9 V HA 0.597 4.715 4.120 -0.004 0.000 0.291 9 V C -1.195 175.201 176.094 0.503 0.000 1.020 9 V CA -0.588 61.901 62.300 0.315 0.000 0.848 9 V CB 0.522 32.486 31.823 0.235 0.000 0.990 9 V HN 0.725 nan 8.190 nan 0.000 0.430 10 Y N 1.804 122.211 120.300 0.179 0.000 2.689 10 Y HA 0.803 5.351 4.550 -0.004 0.000 0.333 10 Y C -0.265 175.677 175.900 0.070 0.000 1.208 10 Y CA -1.421 56.826 58.100 0.244 0.000 1.055 10 Y CB 1.140 39.696 38.460 0.160 0.000 1.304 10 Y HN 0.519 nan 8.280 nan 0.000 0.455 11 S N 0.715 116.583 115.700 0.281 0.000 2.565 11 S HA 0.447 4.915 4.470 -0.004 0.000 0.290 11 S C 0.742 175.403 174.600 0.102 0.000 1.150 11 S CA -0.611 57.653 58.200 0.106 0.000 1.058 11 S CB 2.165 65.558 63.200 0.321 0.000 1.032 11 S HN 1.008 nan 8.310 nan 0.000 0.510 12 R N 0.840 121.311 120.500 -0.049 0.000 2.083 12 R HA -0.069 4.269 4.340 -0.004 0.000 0.237 12 R C -0.093 176.027 176.300 -0.301 0.000 1.137 12 R CA 1.471 57.438 56.100 -0.223 0.000 0.951 12 R CB -0.292 29.767 30.300 -0.402 0.000 0.851 12 R HN 0.857 nan 8.270 nan 0.000 0.434 13 H N -1.080 118.039 119.070 0.081 0.000 2.710 13 H HA 0.375 4.928 4.556 -0.004 0.000 0.361 13 H C -2.368 173.023 175.328 0.105 0.000 1.175 13 H CA -2.469 53.620 56.048 0.068 0.000 1.206 13 H CB 1.416 31.194 29.762 0.027 0.000 1.750 13 H HN 0.029 nan 8.280 nan 0.000 0.553 14 P HA -0.026 nan 4.420 nan 0.000 0.265 14 P C -2.397 175.011 177.300 0.181 0.000 1.187 14 P CA -0.724 62.484 63.100 0.180 0.000 0.766 14 P CB 0.016 31.792 31.700 0.126 0.000 0.820 15 P HA 0.159 nan 4.420 nan 0.000 0.275 15 P C -0.609 176.766 177.300 0.125 0.000 1.227 15 P CA 0.294 63.527 63.100 0.221 0.000 0.781 15 P CB 1.154 33.131 31.700 0.461 0.000 0.906 16 E N 2.266 122.502 120.200 0.060 0.000 2.263 16 E HA 0.201 4.548 4.350 -0.004 0.000 0.268 16 E C -0.674 175.935 176.600 0.016 0.000 0.884 16 E CA -0.803 55.617 56.400 0.034 0.000 0.766 16 E CB 1.469 31.173 29.700 0.007 0.000 1.196 16 E HN 0.365 nan 8.360 nan 0.000 0.416 17 N N 0.782 119.505 118.700 0.039 0.000 2.447 17 N HA 0.079 4.817 4.740 -0.004 0.000 0.263 17 N C 0.935 176.448 175.510 0.004 0.000 1.226 17 N CA 1.493 54.566 53.050 0.037 0.000 0.906 17 N CB 0.928 39.447 38.487 0.054 0.000 1.060 17 N HN 0.870 nan 8.380 nan 0.000 0.468 18 G N 1.571 110.363 108.800 -0.015 0.000 2.176 18 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.253 18 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.253 18 G C 0.120 174.987 174.900 -0.054 0.000 0.979 18 G CA 0.006 45.091 45.100 -0.026 0.000 0.641 18 G HN 0.534 nan 8.290 nan 0.000 0.530 19 K N 1.061 121.411 120.400 -0.084 0.000 2.244 19 K HA 0.503 4.821 4.320 -0.004 0.000 0.260 19 K C -2.558 173.940 176.600 -0.170 0.000 0.951 19 K CA -2.114 54.113 56.287 -0.099 0.000 0.826 19 K CB 2.066 34.519 32.500 -0.079 0.000 1.108 19 K HN -0.006 nan 8.250 nan 0.000 0.433 20 P HA 0.109 nan 4.420 nan 0.000 0.272 20 P C -0.852 176.334 177.300 -0.191 0.000 1.223 20 P CA -0.247 62.743 63.100 -0.184 0.000 0.784 20 P CB 0.613 32.255 31.700 -0.096 0.000 0.923 21 N N 0.754 119.314 118.700 -0.232 0.000 3.179 21 N HA 0.405 5.143 4.740 -0.004 0.000 0.250 21 N C -1.886 173.684 175.510 0.100 0.000 1.507 21 N CA -0.407 52.593 53.050 -0.084 0.000 0.883 21 N CB 0.806 39.118 38.487 -0.292 0.000 1.435 21 N HN 0.014 nan 8.380 nan 0.000 0.532 22 I N 1.475 122.162 120.570 0.195 0.000 2.404 22 I HA 0.404 4.572 4.170 -0.004 0.000 0.293 22 I C -0.478 175.662 176.117 0.039 0.000 0.992 22 I CA -0.579 60.808 61.300 0.144 0.000 1.149 22 I CB 1.535 39.541 38.000 0.011 0.000 1.315 22 I HN 0.374 nan 8.210 nan 0.000 0.446 23 L N 7.429 128.478 121.223 -0.290 0.000 2.272 23 L HA 0.523 4.861 4.340 -0.004 0.000 0.289 23 L C -0.657 175.916 176.870 -0.495 0.000 1.032 23 L CA 0.100 54.442 54.840 -0.829 0.000 0.810 23 L CB 0.482 41.542 42.059 -1.665 0.000 1.205 23 L HN 0.599 nan 8.230 nan 0.000 0.422 24 N N 3.519 121.878 118.700 -0.570 0.000 2.405 24 N HA 0.530 5.267 4.740 -0.004 0.000 0.299 24 N C -1.479 173.751 175.510 -0.467 0.000 1.075 24 N CA -0.653 52.070 53.050 -0.546 0.000 0.884 24 N CB 1.685 39.608 38.487 -0.939 0.000 1.194 24 N HN 0.584 nan 8.380 nan 0.000 0.491 25 c N 3.426 121.919 118.600 -0.179 0.000 2.437 25 c HA 0.346 4.914 4.570 -0.004 0.000 0.307 25 c C -1.171 173.025 174.090 0.176 0.000 1.093 25 c CA -0.665 55.663 56.329 -0.002 0.000 1.463 25 c CB -1.425 41.079 42.510 -0.011 0.000 1.926 25 c HN 0.719 nan 8.230 nan 0.000 0.420 26 Y N 5.506 125.905 120.300 0.164 0.000 2.425 26 Y HA 0.590 5.137 4.550 -0.004 0.000 0.347 26 Y C -0.276 175.746 175.900 0.203 0.000 0.976 26 Y CA -0.236 58.005 58.100 0.235 0.000 1.190 26 Y CB 0.933 39.623 38.460 0.383 0.000 1.136 26 Y HN 0.504 nan 8.280 nan 0.000 0.517 27 V N 6.747 126.675 119.914 0.023 0.000 2.398 27 V HA 0.578 4.695 4.120 -0.004 0.000 0.286 27 V C -0.023 176.061 176.094 -0.017 0.000 1.026 27 V CA -0.330 61.980 62.300 0.018 0.000 0.868 27 V CB 1.472 33.338 31.823 0.071 0.000 0.982 27 V HN 0.885 nan 8.190 nan 0.000 0.443 28 T N 0.857 115.394 114.554 -0.028 0.000 2.838 28 T HA 0.564 4.911 4.350 -0.004 0.000 0.292 28 T C -0.272 174.474 174.700 0.078 0.000 1.113 28 T CA -0.710 61.362 62.100 -0.046 0.000 1.008 28 T CB 1.727 70.432 68.868 -0.271 0.000 1.259 28 T HN 0.554 nan 8.240 nan 0.000 0.520 29 Q N -0.013 119.779 119.800 -0.015 0.000 2.475 29 Q HA -0.162 4.176 4.340 -0.004 0.000 0.280 29 Q C -0.728 175.316 176.000 0.074 0.000 1.234 29 Q CA 0.660 56.465 55.803 0.004 0.000 0.873 29 Q CB -2.094 26.657 28.738 0.022 0.000 1.256 29 Q HN 0.688 nan 8.270 nan 0.000 0.475 30 F N -2.541 117.440 119.950 0.052 0.000 2.557 30 F HA 0.903 5.428 4.527 -0.004 0.000 0.336 30 F C 0.078 176.019 175.800 0.235 0.000 1.058 30 F CA -1.158 56.825 58.000 -0.028 0.000 0.988 30 F CB 1.436 40.190 39.000 -0.411 0.000 1.275 30 F HN 0.029 nan 8.300 nan 0.000 0.488 31 H N 0.501 119.819 119.070 0.413 0.000 3.153 31 H HA 0.253 4.807 4.556 -0.004 0.000 0.323 31 H C -3.159 172.450 175.328 0.468 0.000 1.096 31 H CA -1.285 55.026 56.048 0.439 0.000 1.385 31 H CB 2.789 32.710 29.762 0.266 0.000 2.027 31 H HN 0.504 nan 8.280 nan 0.000 0.499 32 P HA 0.097 nan 4.420 nan 0.000 0.274 32 P C -2.180 174.983 177.300 -0.229 0.000 1.260 32 P CA -0.982 62.022 63.100 -0.159 0.000 0.793 32 P CB 0.801 32.309 31.700 -0.320 0.000 1.048 33 P HA -0.116 nan 4.420 nan 0.000 0.223 33 P C 0.050 177.247 177.300 -0.172 0.000 1.151 33 P CA 1.108 63.737 63.100 -0.786 0.000 0.787 33 P CB -0.554 30.281 31.700 -1.441 0.000 0.788 34 H N 0.551 119.579 119.070 -0.069 0.000 3.138 34 H HA 0.302 4.856 4.556 -0.003 0.000 0.275 34 H C 0.507 175.828 175.328 -0.011 0.000 0.997 34 H CA -0.308 55.708 56.048 -0.053 0.000 1.460 34 H CB -0.135 29.577 29.762 -0.083 0.000 1.524 34 H HN 0.140 nan 8.280 nan 0.000 0.532 35 I N 1.875 122.463 120.570 0.029 0.000 2.969 35 I HA 0.280 4.448 4.170 -0.004 0.000 0.307 35 I C -1.123 174.950 176.117 -0.073 0.000 1.149 35 I CA -0.950 60.297 61.300 -0.088 0.000 1.008 35 I CB 2.551 40.276 38.000 -0.457 0.000 1.232 35 I HN 0.622 nan 8.210 nan 0.000 0.435 36 E N 6.525 126.678 120.200 -0.078 0.000 2.191 36 E HA 0.586 4.934 4.350 -0.004 0.000 0.263 36 E C -1.718 174.840 176.600 -0.069 0.000 0.881 36 E CA -0.545 55.819 56.400 -0.059 0.000 0.757 36 E CB 1.588 31.262 29.700 -0.043 0.000 1.147 36 E HN 0.459 nan 8.360 nan 0.000 0.414 37 I N 3.240 123.774 120.570 -0.059 0.000 2.608 37 I HA 0.355 4.522 4.170 -0.004 0.000 0.295 37 I C -0.487 175.601 176.117 -0.048 0.000 1.049 37 I CA -0.768 60.498 61.300 -0.056 0.000 1.063 37 I CB 2.117 40.087 38.000 -0.049 0.000 1.248 37 I HN 0.471 nan 8.210 nan 0.000 0.424 38 Q N 5.716 125.486 119.800 -0.050 0.000 2.379 38 Q HA 0.647 4.985 4.340 -0.004 0.000 0.278 38 Q C -1.420 174.547 176.000 -0.055 0.000 1.068 38 Q CA -0.861 54.912 55.803 -0.049 0.000 0.816 38 Q CB 3.614 32.325 28.738 -0.046 0.000 1.387 38 Q HN 0.534 nan 8.270 nan 0.000 0.413 39 M N 2.709 122.276 119.600 -0.054 0.000 2.456 39 M HA 0.577 5.055 4.480 -0.004 0.000 0.324 39 M C -1.090 175.186 176.300 -0.038 0.000 1.124 39 M CA -0.576 54.690 55.300 -0.056 0.000 0.959 39 M CB 1.526 34.083 32.600 -0.071 0.000 1.692 39 M HN 0.390 nan 8.290 nan 0.000 0.444 40 L N 1.685 122.886 121.223 -0.036 0.000 2.323 40 L HA 0.698 5.035 4.340 -0.004 0.000 0.265 40 L C -0.604 176.251 176.870 -0.026 0.000 1.012 40 L CA -0.919 53.901 54.840 -0.034 0.000 0.820 40 L CB 2.107 44.129 42.059 -0.062 0.000 1.334 40 L HN 0.605 nan 8.230 nan 0.000 0.427 41 K N 1.564 121.921 120.400 -0.072 0.000 2.578 41 K HA 0.310 4.628 4.320 -0.004 0.000 0.250 41 K C -0.622 175.885 176.600 -0.154 0.000 0.955 41 K CA -0.513 55.640 56.287 -0.222 0.000 0.825 41 K CB 0.862 33.274 32.500 -0.148 0.000 1.151 41 K HN 0.669 nan 8.250 nan 0.000 0.432 42 N N 2.825 121.429 118.700 -0.159 0.000 2.708 42 N HA -0.227 4.511 4.740 -0.004 0.000 0.249 42 N C 0.528 176.026 175.510 -0.019 0.000 1.097 42 N CA 1.706 54.718 53.050 -0.063 0.000 0.710 42 N CB -1.268 37.181 38.487 -0.063 0.000 1.032 42 N HN 1.101 nan 8.380 nan 0.000 0.551 43 G N -1.725 107.068 108.800 -0.013 0.000 2.176 43 G HA2 -0.346 3.611 3.960 -0.004 0.000 0.253 43 G HA3 -0.346 3.611 3.960 -0.004 0.000 0.253 43 G C -0.009 174.883 174.900 -0.014 0.000 0.979 43 G CA 0.757 45.856 45.100 -0.001 0.000 0.641 43 G HN 0.521 nan 8.290 nan 0.000 0.530 44 K N 0.311 120.697 120.400 -0.024 0.000 2.156 44 K HA 0.468 4.785 4.320 -0.004 0.000 0.254 44 K C 0.212 176.799 176.600 -0.022 0.000 0.950 44 K CA -0.814 55.461 56.287 -0.019 0.000 0.849 44 K CB 1.708 34.199 32.500 -0.016 0.000 1.100 44 K HN 0.120 nan 8.250 nan 0.000 0.434 45 K N 3.142 123.531 120.400 -0.019 0.000 2.368 45 K HA 0.130 4.447 4.320 -0.004 0.000 0.282 45 K C -0.394 176.198 176.600 -0.013 0.000 1.035 45 K CA -0.192 56.082 56.287 -0.021 0.000 0.973 45 K CB 0.394 32.881 32.500 -0.022 0.000 0.957 45 K HN 0.484 nan 8.250 nan 0.000 0.474 46 I N 8.002 128.566 120.570 -0.011 0.000 2.471 46 I HA 0.039 4.207 4.170 -0.004 0.000 0.286 46 I C -0.934 175.174 176.117 -0.014 0.000 1.079 46 I CA -1.541 59.759 61.300 0.000 0.000 1.398 46 I CB 1.291 39.297 38.000 0.011 0.000 1.403 46 I HN 0.706 nan 8.210 nan 0.000 0.530 47 P HA -0.133 nan 4.420 nan 0.000 0.217 47 P C 0.403 177.688 177.300 -0.026 0.000 1.154 47 P CA 0.982 64.073 63.100 -0.016 0.000 0.841 47 P CB 0.269 31.964 31.700 -0.009 0.000 0.788 48 K N 1.185 121.570 120.400 -0.026 0.000 2.229 48 K HA 0.356 4.674 4.320 -0.004 0.000 0.247 48 K C -1.155 175.400 176.600 -0.075 0.000 1.117 48 K CA -0.333 55.929 56.287 -0.042 0.000 1.036 48 K CB 0.158 32.641 32.500 -0.028 0.000 1.654 48 K HN -0.169 nan 8.250 nan 0.000 0.405 49 V N 4.013 123.872 119.914 -0.092 0.000 2.398 49 V HA 0.242 4.360 4.120 -0.004 0.000 0.286 49 V C -0.155 175.826 176.094 -0.189 0.000 1.026 49 V CA -0.802 61.412 62.300 -0.143 0.000 0.868 49 V CB 1.526 33.285 31.823 -0.106 0.000 0.982 49 V HN 0.592 nan 8.190 nan 0.000 0.443 50 E N 5.298 125.282 120.200 -0.359 0.000 2.216 50 E HA 0.587 4.935 4.350 -0.004 0.000 0.279 50 E C -0.806 175.607 176.600 -0.312 0.000 0.997 50 E CA -0.357 55.811 56.400 -0.387 0.000 0.817 50 E CB 2.076 31.392 29.700 -0.641 0.000 1.096 50 E HN 0.541 nan 8.360 nan 0.000 0.393 51 M N 1.400 120.941 119.600 -0.099 0.000 2.327 51 M HA 0.210 4.687 4.480 -0.004 0.000 0.298 51 M C 0.229 176.575 176.300 0.077 0.000 1.065 51 M CA -0.859 54.449 55.300 0.014 0.000 0.916 51 M CB 2.041 34.649 32.600 0.013 0.000 1.630 51 M HN 0.431 nan 8.290 nan 0.000 0.442 52 S N 1.089 116.874 115.700 0.142 0.000 2.606 52 S HA 0.247 4.715 4.470 -0.004 0.000 0.257 52 S C -0.203 174.460 174.600 0.105 0.000 1.327 52 S CA -0.582 57.700 58.200 0.136 0.000 0.984 52 S CB 0.608 63.913 63.200 0.174 0.000 0.941 52 S HN 0.620 nan 8.310 nan 0.000 0.576 53 D N 0.393 120.843 120.400 0.083 0.000 2.358 53 D HA 0.169 4.807 4.640 -0.004 0.000 0.244 53 D C -0.094 176.239 176.300 0.055 0.000 1.163 53 D CA -0.065 53.970 54.000 0.057 0.000 0.945 53 D CB 0.502 41.322 40.800 0.033 0.000 1.152 53 D HN 0.581 nan 8.370 nan 0.000 0.451 54 M N 1.056 120.682 119.600 0.042 0.000 2.233 54 M HA 0.210 4.687 4.480 -0.004 0.000 0.355 54 M C -0.110 176.156 176.300 -0.058 0.000 1.191 54 M CA 0.133 55.450 55.300 0.030 0.000 1.101 54 M CB 1.000 33.654 32.600 0.090 0.000 1.592 54 M HN 0.299 nan 8.290 nan 0.000 0.461 55 S N 3.693 119.205 115.700 -0.314 0.000 2.851 55 S HA 0.906 5.374 4.470 -0.004 0.000 0.317 55 S C -1.428 172.843 174.600 -0.548 0.000 1.144 55 S CA -0.751 57.149 58.200 -0.499 0.000 0.862 55 S CB 1.310 64.106 63.200 -0.674 0.000 1.259 55 S HN 0.655 nan 8.310 nan 0.000 0.564 56 F N -0.715 118.940 119.950 -0.492 0.000 2.662 56 F HA 0.837 5.362 4.527 -0.004 0.000 0.312 56 F C -0.319 175.428 175.800 -0.088 0.000 1.113 56 F CA -0.917 56.835 58.000 -0.413 0.000 0.951 56 F CB 1.070 39.643 39.000 -0.712 0.000 1.344 56 F HN 0.411 nan 8.300 nan 0.000 0.462 57 S N 0.294 116.158 115.700 0.273 0.000 2.719 57 S HA 0.270 4.738 4.470 -0.004 0.000 0.285 57 S C 0.900 175.473 174.600 -0.046 0.000 1.137 57 S CA -0.708 57.573 58.200 0.135 0.000 1.012 57 S CB 1.296 64.535 63.200 0.066 0.000 1.134 57 S HN 0.770 nan 8.310 nan 0.000 0.544 58 K N 0.921 121.218 120.400 -0.172 0.000 2.280 58 K HA -0.127 4.191 4.320 -0.004 0.000 0.202 58 K C 0.239 176.474 176.600 -0.608 0.000 1.047 58 K CA 1.539 57.595 56.287 -0.385 0.000 0.942 58 K CB -0.487 31.862 32.500 -0.252 0.000 0.739 58 K HN 0.583 nan 8.250 nan 0.000 0.457 59 D N -0.565 119.606 120.400 -0.382 0.000 2.336 59 D HA -0.075 4.563 4.640 -0.004 0.000 0.228 59 D C -0.234 175.939 176.300 -0.210 0.000 1.120 59 D CA -0.425 53.389 54.000 -0.309 0.000 0.839 59 D CB -0.606 40.122 40.800 -0.119 0.000 0.932 59 D HN 0.496 nan 8.370 nan 0.000 0.509 60 W N 0.292 121.496 121.300 -0.160 0.000 2.076 60 W HA -0.306 4.352 4.660 -0.003 0.000 0.252 60 W C 0.442 176.676 176.519 -0.474 0.000 1.003 60 W CA 0.550 57.656 57.345 -0.400 0.000 0.468 60 W CB -2.396 26.832 29.460 -0.386 0.000 2.014 60 W HN 0.187 nan 8.180 nan 0.000 1.377 61 S N 0.593 116.229 115.700 -0.106 0.000 2.592 61 S HA 0.622 5.089 4.470 -0.004 0.000 0.271 61 S C -0.223 174.168 174.600 -0.349 0.000 1.326 61 S CA -0.726 57.387 58.200 -0.146 0.000 1.024 61 S CB 0.916 64.096 63.200 -0.035 0.000 0.921 61 S HN 0.068 nan 8.310 nan 0.000 0.527 62 F N 1.075 120.778 119.950 -0.413 0.000 2.370 62 F HA 0.594 5.120 4.527 -0.003 0.000 0.319 62 F C 0.216 175.629 175.800 -0.644 0.000 1.129 62 F CA -0.688 56.940 58.000 -0.619 0.000 1.109 62 F CB 0.797 39.248 39.000 -0.916 0.000 1.262 62 F HN 0.774 nan 8.300 nan 0.000 0.534 63 Y N 0.265 120.473 120.300 -0.153 0.000 2.544 63 Y HA 0.812 5.360 4.550 -0.003 0.000 0.342 63 Y C -1.603 174.393 175.900 0.159 0.000 1.062 63 Y CA -1.592 56.481 58.100 -0.044 0.000 1.023 63 Y CB 1.556 39.958 38.460 -0.097 0.000 1.308 63 Y HN 0.659 nan 8.280 nan 0.000 0.457 64 I N 3.039 123.860 120.570 0.419 0.000 2.908 64 I HA 0.596 4.763 4.170 -0.004 0.000 0.300 64 I C -2.308 174.047 176.117 0.397 0.000 1.385 64 I CA -1.216 60.305 61.300 0.368 0.000 1.004 64 I CB 2.442 40.620 38.000 0.296 0.000 1.309 64 I HN 0.846 nan 8.210 nan 0.000 0.449 65 L N 6.215 127.657 121.223 0.365 0.000 2.362 65 L HA 0.934 5.272 4.340 -0.004 0.000 0.275 65 L C -0.999 176.006 176.870 0.224 0.000 0.998 65 L CA -0.009 55.039 54.840 0.347 0.000 0.820 65 L CB 1.627 43.886 42.059 0.335 0.000 1.270 65 L HN 0.665 nan 8.230 nan 0.000 0.415 66 A N 3.070 125.984 122.820 0.156 0.000 2.355 66 A HA 0.895 5.212 4.320 -0.004 0.000 0.324 66 A C -1.312 176.316 177.584 0.073 0.000 1.117 66 A CA -0.179 51.896 52.037 0.064 0.000 0.785 66 A CB 0.791 19.795 19.000 0.006 0.000 1.254 66 A HN 1.080 nan 8.150 nan 0.000 0.453 67 H N -1.812 117.212 119.070 -0.076 0.000 2.981 67 H HA 0.879 5.433 4.556 -0.004 0.000 0.327 67 H C -0.674 174.591 175.328 -0.104 0.000 1.342 67 H CA -0.134 55.837 56.048 -0.129 0.000 1.123 67 H CB 1.512 31.199 29.762 -0.125 0.000 1.851 67 H HN 0.743 nan 8.280 nan 0.000 0.531 68 T N -0.631 113.908 114.554 -0.025 0.000 2.718 68 T HA 0.288 4.635 4.350 -0.004 0.000 0.306 68 T C -1.627 173.095 174.700 0.037 0.000 1.485 68 T CA -0.871 61.202 62.100 -0.045 0.000 0.997 68 T CB 1.503 70.320 68.868 -0.084 0.000 1.504 68 T HN 0.753 nan 8.240 nan 0.000 0.497 69 E N 0.973 121.213 120.200 0.067 0.000 2.231 69 E HA 0.666 5.014 4.350 -0.004 0.000 0.277 69 E C -0.996 175.714 176.600 0.182 0.000 0.999 69 E CA -0.641 55.833 56.400 0.122 0.000 0.827 69 E CB 1.284 31.029 29.700 0.075 0.000 1.101 69 E HN 0.444 nan 8.360 nan 0.000 0.393 70 F N -1.692 118.149 119.950 -0.182 0.000 2.741 70 F HA 0.594 5.119 4.527 -0.004 0.000 0.313 70 F C -1.406 174.263 175.800 -0.218 0.000 1.153 70 F CA -1.203 56.646 58.000 -0.252 0.000 0.931 70 F CB 1.196 39.796 39.000 -0.667 0.000 1.335 70 F HN 0.149 nan 8.300 nan 0.000 0.460 71 T N 2.665 116.945 114.554 -0.457 0.000 2.890 71 T HA 0.522 4.869 4.350 -0.004 0.000 0.295 71 T C -2.931 171.559 174.700 -0.351 0.000 0.993 71 T CA -1.125 60.700 62.100 -0.459 0.000 0.979 71 T CB 1.663 70.438 68.868 -0.155 0.000 0.967 71 T HN 0.372 nan 8.240 nan 0.000 0.441 72 P HA 0.357 nan 4.420 nan 0.000 0.268 72 P C -0.317 177.072 177.300 0.148 0.000 1.208 72 P CA 0.127 63.219 63.100 -0.013 0.000 0.777 72 P CB 0.558 32.307 31.700 0.082 0.000 0.875 73 T N 0.660 115.390 114.554 0.294 0.000 2.786 73 T HA 0.110 4.458 4.350 -0.004 0.000 0.316 73 T C 0.536 175.370 174.700 0.222 0.000 1.503 73 T CA -0.544 61.682 62.100 0.211 0.000 1.019 73 T CB 1.318 70.301 68.868 0.192 0.000 1.415 73 T HN 0.279 nan 8.240 nan 0.000 0.496 74 E N 0.521 120.806 120.200 0.141 0.000 2.122 74 E HA -0.028 4.320 4.350 -0.004 0.000 0.190 74 E C 1.759 178.419 176.600 0.101 0.000 0.977 74 E CA 1.234 57.700 56.400 0.111 0.000 0.820 74 E CB -0.086 29.656 29.700 0.070 0.000 0.770 74 E HN 0.651 nan 8.360 nan 0.000 0.462 75 T N 1.315 115.923 114.554 0.090 0.000 2.985 75 T HA -0.025 4.323 4.350 -0.004 0.000 0.266 75 T C 0.612 175.351 174.700 0.064 0.000 1.076 75 T CA 0.474 62.613 62.100 0.065 0.000 1.135 75 T CB 0.002 68.899 68.868 0.048 0.000 0.890 75 T HN -0.001 nan 8.240 nan 0.000 0.480 76 D N 3.124 123.582 120.400 0.097 0.000 2.308 76 D HA 0.275 4.913 4.640 -0.004 0.000 0.251 76 D C 0.279 176.621 176.300 0.068 0.000 1.127 76 D CA 0.187 54.203 54.000 0.026 0.000 0.876 76 D CB 1.373 42.185 40.800 0.021 0.000 1.176 76 D HN 0.306 nan 8.370 nan 0.000 0.446 77 T N -0.036 114.488 114.554 -0.051 0.000 2.823 77 T HA 0.550 4.898 4.350 -0.004 0.000 0.279 77 T C -0.813 173.853 174.700 -0.056 0.000 0.998 77 T CA -0.695 61.478 62.100 0.121 0.000 0.994 77 T CB 0.659 69.637 68.868 0.184 0.000 0.960 77 T HN 0.167 nan 8.240 nan 0.000 0.448 78 Y N 1.310 121.801 120.300 0.320 0.000 2.409 78 Y HA 0.722 5.269 4.550 -0.004 0.000 0.343 78 Y C 0.335 176.309 175.900 0.125 0.000 0.973 78 Y CA -0.789 57.401 58.100 0.151 0.000 1.064 78 Y CB 2.275 40.745 38.460 0.016 0.000 1.207 78 Y HN 1.165 nan 8.280 nan 0.000 0.452 79 A N 1.296 124.154 122.820 0.062 0.000 2.527 79 A HA 0.772 5.089 4.320 -0.004 0.000 0.293 79 A C -1.675 175.845 177.584 -0.107 0.000 1.117 79 A CA -0.755 51.199 52.037 -0.139 0.000 0.723 79 A CB 1.384 20.061 19.000 -0.539 0.000 1.313 79 A HN 0.834 nan 8.150 nan 0.000 0.411 80 c N 0.883 119.414 118.600 -0.116 0.000 2.396 80 c HA 0.846 5.414 4.570 -0.004 0.000 0.321 80 c C -0.242 173.794 174.090 -0.091 0.000 1.233 80 c CA -0.474 55.807 56.329 -0.080 0.000 1.440 80 c CB 0.461 42.947 42.510 -0.040 0.000 2.110 80 c HN 0.953 nan 8.230 nan 0.000 0.473 81 R N 4.195 124.646 120.500 -0.081 0.000 2.599 81 R HA 0.813 5.151 4.340 -0.004 0.000 0.295 81 R C -1.028 175.238 176.300 -0.057 0.000 0.963 81 R CA -0.382 55.675 56.100 -0.072 0.000 0.883 81 R CB 1.864 32.119 30.300 -0.075 0.000 1.171 81 R HN 0.838 nan 8.270 nan 0.000 0.450 82 V N 1.002 120.885 119.914 -0.052 0.000 3.040 82 V HA 0.773 4.890 4.120 -0.004 0.000 0.312 82 V C -1.666 174.401 176.094 -0.045 0.000 1.115 82 V CA -0.840 61.422 62.300 -0.063 0.000 0.998 82 V CB 2.081 33.848 31.823 -0.093 0.000 1.042 82 V HN 0.837 nan 8.190 nan 0.000 0.433 83 K N 2.446 122.819 120.400 -0.045 0.000 2.507 83 K HA 0.605 4.923 4.320 -0.004 0.000 0.251 83 K C -1.374 175.237 176.600 0.019 0.000 0.943 83 K CA -0.436 55.843 56.287 -0.013 0.000 0.794 83 K CB 1.297 33.785 32.500 -0.020 0.000 1.188 83 K HN 1.125 nan 8.250 nan 0.000 0.428 84 H N 2.448 121.466 119.070 -0.085 0.000 2.895 84 H HA 0.252 4.806 4.556 -0.003 0.000 0.373 84 H C -0.490 174.824 175.328 -0.024 0.000 1.174 84 H CA -0.610 55.386 56.048 -0.086 0.000 1.144 84 H CB 2.058 31.749 29.762 -0.118 0.000 1.793 84 H HN 0.732 nan 8.280 nan 0.000 0.551 85 D N 1.450 121.589 120.400 -0.434 0.000 2.351 85 D HA -0.129 4.509 4.640 -0.004 0.000 0.216 85 D C 1.666 177.897 176.300 -0.116 0.000 0.968 85 D CA 1.240 55.095 54.000 -0.242 0.000 0.899 85 D CB 0.096 40.749 40.800 -0.244 0.000 0.907 85 D HN 0.485 nan 8.370 nan 0.000 0.514 86 S N -1.009 114.680 115.700 -0.018 0.000 2.593 86 S HA 0.095 4.562 4.470 -0.004 0.000 0.217 86 S C 0.804 175.468 174.600 0.107 0.000 0.966 86 S CA -0.242 58.036 58.200 0.129 0.000 0.914 86 S CB 0.028 63.418 63.200 0.317 0.000 0.776 86 S HN 0.044 nan 8.310 nan 0.000 0.523 87 M N 0.987 120.637 119.600 0.083 0.000 2.311 87 M HA 0.564 5.042 4.480 -0.004 0.000 0.325 87 M C 1.013 177.332 176.300 0.032 0.000 1.061 87 M CA -0.477 54.858 55.300 0.060 0.000 0.957 87 M CB 2.044 34.682 32.600 0.063 0.000 1.646 87 M HN 0.140 nan 8.290 nan 0.000 0.434 88 A N 2.420 125.256 122.820 0.027 0.000 1.933 88 A HA -0.056 4.261 4.320 -0.004 0.000 0.218 88 A C 0.357 177.948 177.584 0.013 0.000 1.175 88 A CA 1.504 53.551 52.037 0.017 0.000 0.628 88 A CB -0.210 18.800 19.000 0.017 0.000 0.814 88 A HN 0.819 nan 8.150 nan 0.000 0.444 89 E N -0.882 119.328 120.200 0.017 0.000 2.336 89 E HA 0.540 4.887 4.350 -0.004 0.000 0.267 89 E C -2.869 173.739 176.600 0.013 0.000 0.906 89 E CA -2.636 53.771 56.400 0.013 0.000 0.781 89 E CB 0.628 30.337 29.700 0.015 0.000 1.261 89 E HN 0.073 nan 8.360 nan 0.000 0.436 90 P HA 0.147 nan 4.420 nan 0.000 0.278 90 P C -0.981 176.320 177.300 0.002 0.000 1.238 90 P CA -0.471 62.628 63.100 -0.000 0.000 0.794 90 P CB 0.898 32.592 31.700 -0.010 0.000 0.955 91 K N 1.159 121.558 120.400 -0.003 0.000 2.206 91 K HA 0.407 4.724 4.320 -0.004 0.000 0.264 91 K C -0.723 175.865 176.600 -0.020 0.000 0.967 91 K CA -0.342 55.946 56.287 0.001 0.000 0.844 91 K CB 0.779 33.284 32.500 0.009 0.000 1.099 91 K HN 0.335 nan 8.250 nan 0.000 0.441 92 T N 2.987 117.525 114.554 -0.026 0.000 2.779 92 T HA 0.346 4.694 4.350 -0.004 0.000 0.280 92 T C -0.926 173.728 174.700 -0.077 0.000 0.987 92 T CA -0.605 61.436 62.100 -0.097 0.000 0.966 92 T CB 1.272 70.048 68.868 -0.154 0.000 0.933 92 T HN 0.241 nan 8.240 nan 0.000 0.442 93 V N 4.024 123.884 119.914 -0.090 0.000 2.555 93 V HA 0.460 4.577 4.120 -0.004 0.000 0.302 93 V C -0.973 175.101 176.094 -0.034 0.000 1.038 93 V CA -0.998 61.310 62.300 0.014 0.000 0.887 93 V CB 1.252 33.113 31.823 0.063 0.000 0.991 93 V HN 0.789 nan 8.190 nan 0.000 0.434 94 Y N 1.744 122.107 120.300 0.106 0.000 2.352 94 Y HA 0.360 4.908 4.550 -0.004 0.000 0.326 94 Y C -0.045 175.979 175.900 0.208 0.000 1.166 94 Y CA -0.148 58.038 58.100 0.144 0.000 1.182 94 Y CB 1.152 39.673 38.460 0.102 0.000 1.216 94 Y HN 0.759 nan 8.280 nan 0.000 0.474 95 W N 4.925 126.365 121.300 0.233 0.000 2.304 95 W HA 0.207 4.865 4.660 -0.004 0.000 0.313 95 W C -0.786 175.851 176.519 0.196 0.000 1.323 95 W CA -0.755 56.694 57.345 0.173 0.000 1.223 95 W CB 0.449 29.996 29.460 0.145 0.000 1.237 95 W HN 0.405 nan 8.180 nan 0.000 0.535 96 D N 6.106 126.289 120.400 -0.362 0.000 2.462 96 D HA 0.154 4.791 4.640 -0.004 0.000 0.245 96 D C 0.994 176.883 176.300 -0.685 0.000 1.122 96 D CA -0.369 53.377 54.000 -0.423 0.000 0.864 96 D CB 1.114 41.828 40.800 -0.144 0.000 1.098 96 D HN 0.576 nan 8.370 nan 0.000 0.541 97 R N 1.975 121.894 120.500 -0.968 0.000 2.185 97 R HA -0.151 4.186 4.340 -0.004 0.000 0.247 97 R C 0.583 176.747 176.300 -0.227 0.000 1.159 97 R CA 1.278 56.948 56.100 -0.716 0.000 0.988 97 R CB 0.023 30.016 30.300 -0.511 0.000 0.871 97 R HN 0.410 nan 8.270 nan 0.000 0.458 98 D N -0.316 119.978 120.400 -0.177 0.000 2.339 98 D HA 0.097 4.735 4.640 -0.004 0.000 0.217 98 D C 0.855 177.139 176.300 -0.027 0.000 1.050 98 D CA 0.602 54.562 54.000 -0.067 0.000 0.856 98 D CB 0.312 41.076 40.800 -0.060 0.000 0.922 98 D HN 0.245 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.585 119.600 -0.026 0.000 2.572 99 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 99 M CA 0.000 55.313 55.300 0.021 0.000 0.988 99 M CB 0.000 32.611 32.600 0.018 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411