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_E 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 0.000 176.142 176.117 0.041 0.000 1.063 1 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 1 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 2 Q N 3.013 122.868 119.800 0.092 0.000 2.263 2 Q HA 0.498 0.446 4.340 -7.321 0.000 0.266 2 Q C -1.910 174.213 176.000 0.203 0.000 1.002 2 Q CA -0.810 55.102 55.803 0.180 0.000 0.790 2 Q CB 2.197 31.011 28.738 0.126 0.000 1.272 2 Q HN 0.424 nan 8.270 nan 0.000 0.435 3 K N 1.720 122.304 120.400 0.308 0.000 2.270 3 K HA 0.452 0.380 4.320 -7.321 0.000 0.255 3 K C -0.969 175.798 176.600 0.279 0.000 0.936 3 K CA -0.661 55.778 56.287 0.253 0.000 0.809 3 K CB 2.062 34.698 32.500 0.226 0.000 1.131 3 K HN 0.421 nan 8.250 nan 0.000 0.427 4 T N 5.083 119.752 114.554 0.192 0.000 2.761 4 T HA 0.167 0.125 4.350 -7.321 0.000 0.296 4 T C -2.213 172.551 174.700 0.107 0.000 0.934 4 T CA -1.249 60.944 62.100 0.155 0.000 1.091 4 T CB 0.425 69.363 68.868 0.116 0.000 0.896 4 T HN 0.361 nan 8.240 nan 0.000 0.515 5 P HA 0.044 nan 4.420 nan 0.000 0.265 5 P C -0.491 176.837 177.300 0.046 0.000 1.193 5 P CA -0.291 62.838 63.100 0.049 0.000 0.765 5 P CB 0.655 32.273 31.700 -0.137 0.000 0.823 6 Q N 2.331 122.166 119.800 0.060 0.000 2.230 6 Q HA 0.538 0.485 4.340 -7.321 0.000 0.253 6 Q C 0.044 176.064 176.000 0.033 0.000 0.919 6 Q CA -0.513 55.315 55.803 0.042 0.000 0.908 6 Q CB 1.736 30.495 28.738 0.035 0.000 1.245 6 Q HN 0.478 nan 8.270 nan 0.000 0.437 7 I N 1.569 122.166 120.570 0.046 0.000 2.582 7 I HA 0.324 0.102 4.170 -7.321 0.000 0.292 7 I C -0.379 175.807 176.117 0.115 0.000 1.066 7 I CA -0.604 60.735 61.300 0.065 0.000 1.053 7 I CB 2.076 40.100 38.000 0.040 0.000 1.241 7 I HN 0.269 nan 8.210 nan 0.000 0.421 8 Q N 4.980 124.897 119.800 0.194 0.000 2.304 8 Q HA 0.581 0.528 4.340 -7.321 0.000 0.270 8 Q C -1.481 174.756 176.000 0.395 0.000 1.035 8 Q CA -0.757 55.212 55.803 0.277 0.000 0.781 8 Q CB 3.535 32.445 28.738 0.287 0.000 1.261 8 Q HN 0.396 nan 8.270 nan 0.000 0.444 9 V N 4.014 124.139 119.914 0.352 0.000 2.409 9 V HA 0.588 0.316 4.120 -7.321 0.000 0.291 9 V C -1.028 175.338 176.094 0.454 0.000 1.020 9 V CA -0.636 61.830 62.300 0.276 0.000 0.848 9 V CB 0.314 32.262 31.823 0.208 0.000 0.990 9 V HN 0.718 nan 8.190 nan 0.000 0.430 10 Y N 1.775 122.171 120.300 0.160 0.000 2.689 10 Y HA 0.808 0.958 4.550 -7.333 0.000 0.333 10 Y C -0.273 175.653 175.900 0.043 0.000 1.208 10 Y CA -1.433 56.800 58.100 0.223 0.000 1.055 10 Y CB 1.136 39.684 38.460 0.146 0.000 1.304 10 Y HN 0.531 nan 8.280 nan 0.000 0.455 11 S N 0.849 116.661 115.700 0.186 0.000 2.565 11 S HA 0.445 0.522 4.470 -7.321 0.000 0.290 11 S C 0.753 175.371 174.600 0.030 0.000 1.150 11 S CA -0.611 57.597 58.200 0.013 0.000 1.058 11 S CB 2.173 65.509 63.200 0.225 0.000 1.032 11 S HN 1.017 nan 8.310 nan 0.000 0.510 12 R N 0.889 121.305 120.500 -0.140 0.000 2.083 12 R HA -0.079 -0.131 4.340 -7.321 0.000 0.237 12 R C 0.071 176.204 176.300 -0.278 0.000 1.137 12 R CA 1.333 57.268 56.100 -0.276 0.000 0.951 12 R CB -0.219 29.759 30.300 -0.537 0.000 0.851 12 R HN 0.796 nan 8.270 nan 0.000 0.434 13 H N -0.286 118.821 119.070 0.061 0.000 2.569 13 H HA 0.351 0.517 4.556 -7.317 0.000 0.357 13 H C -2.303 173.079 175.328 0.090 0.000 1.153 13 H CA -2.981 53.100 56.048 0.055 0.000 1.193 13 H CB 1.116 30.889 29.762 0.018 0.000 1.602 13 H HN 0.064 nan 8.280 nan 0.000 0.523 14 P HA -0.043 nan 4.420 nan 0.000 0.266 14 P C -2.306 175.105 177.300 0.184 0.000 1.186 14 P CA -0.407 62.802 63.100 0.182 0.000 0.767 14 P CB 0.032 31.809 31.700 0.128 0.000 0.820 15 P HA 0.344 nan 4.420 nan 0.000 0.287 15 P C -1.154 176.225 177.300 0.131 0.000 1.270 15 P CA -0.307 62.912 63.100 0.199 0.000 0.844 15 P CB 1.528 33.479 31.700 0.419 0.000 1.068 16 E N 1.395 121.638 120.200 0.072 0.000 2.304 16 E HA 0.196 0.154 4.350 -7.321 0.000 0.277 16 E C -0.838 175.777 176.600 0.025 0.000 0.898 16 E CA -0.699 55.731 56.400 0.050 0.000 0.764 16 E CB 1.246 30.960 29.700 0.023 0.000 1.216 16 E HN 0.303 nan 8.360 nan 0.000 0.419 17 N N 1.555 120.282 118.700 0.046 0.000 2.411 17 N HA 0.070 0.417 4.740 -7.321 0.000 0.261 17 N C 0.876 176.388 175.510 0.003 0.000 1.248 17 N CA 1.797 54.870 53.050 0.037 0.000 0.885 17 N CB 0.951 39.471 38.487 0.056 0.000 1.062 17 N HN 0.880 nan 8.380 nan 0.000 0.471 18 G N 1.223 110.013 108.800 -0.017 0.000 2.199 18 G HA2 -0.250 -0.683 3.960 -7.321 0.000 0.254 18 G HA3 -0.250 -0.683 3.960 -7.321 0.000 0.254 18 G C -0.097 174.770 174.900 -0.055 0.000 0.982 18 G CA 0.036 45.120 45.100 -0.027 0.000 0.632 18 G HN 0.468 nan 8.290 nan 0.000 0.529 19 K N 1.494 121.846 120.400 -0.079 0.000 2.263 19 K HA 0.475 0.403 4.320 -7.321 0.000 0.272 19 K C -2.345 174.158 176.600 -0.162 0.000 1.033 19 K CA -2.029 54.202 56.287 -0.092 0.000 0.884 19 K CB 1.625 34.085 32.500 -0.066 0.000 1.107 19 K HN 0.085 nan 8.250 nan 0.000 0.460 20 P HA -0.023 nan 4.420 nan 0.000 0.269 20 P C -0.087 177.108 177.300 -0.175 0.000 1.205 20 P CA 0.384 63.379 63.100 -0.174 0.000 0.780 20 P CB 0.539 32.187 31.700 -0.087 0.000 0.858 21 N N 0.306 118.888 118.700 -0.196 0.000 3.373 21 N HA 0.349 0.696 4.740 -7.321 0.000 0.275 21 N C -1.928 173.622 175.510 0.067 0.000 1.489 21 N CA -0.349 52.663 53.050 -0.064 0.000 0.872 21 N CB 0.589 38.920 38.487 -0.259 0.000 1.555 21 N HN 0.006 nan 8.380 nan 0.000 0.500 22 I N 1.511 122.136 120.570 0.092 0.000 2.433 22 I HA 0.411 0.188 4.170 -7.321 0.000 0.292 22 I C -0.464 175.601 176.117 -0.087 0.000 1.001 22 I CA -0.533 60.787 61.300 0.033 0.000 1.119 22 I CB 1.576 39.513 38.000 -0.105 0.000 1.289 22 I HN 0.374 nan 8.210 nan 0.000 0.438 23 L N 7.189 128.205 121.223 -0.344 0.000 2.275 23 L HA 0.509 0.456 4.340 -7.321 0.000 0.288 23 L C -0.610 175.967 176.870 -0.489 0.000 1.046 23 L CA 0.083 54.444 54.840 -0.797 0.000 0.805 23 L CB 0.472 41.699 42.059 -1.387 0.000 1.193 23 L HN 0.596 nan 8.230 nan 0.000 0.426 24 N N 3.335 121.683 118.700 -0.585 0.000 2.361 24 N HA 0.513 0.860 4.740 -7.321 0.000 0.302 24 N C -1.498 173.758 175.510 -0.424 0.000 1.074 24 N CA -0.599 52.130 53.050 -0.537 0.000 0.850 24 N CB 1.667 39.574 38.487 -0.966 0.000 1.228 24 N HN 0.562 nan 8.380 nan 0.000 0.491 25 c N 3.525 122.038 118.600 -0.146 0.000 2.386 25 c HA 0.359 0.536 4.570 -7.321 0.000 0.318 25 c C -1.192 173.011 174.090 0.189 0.000 1.128 25 c CA -0.640 55.698 56.329 0.015 0.000 1.438 25 c CB -1.359 41.141 42.510 -0.017 0.000 1.987 25 c HN 0.712 nan 8.230 nan 0.000 0.426 26 Y N 5.646 126.047 120.300 0.169 0.000 2.425 26 Y HA 0.592 0.671 4.550 -7.452 0.000 0.347 26 Y C -0.287 175.719 175.900 0.177 0.000 0.976 26 Y CA -0.318 57.911 58.100 0.216 0.000 1.190 26 Y CB 0.951 39.612 38.460 0.334 0.000 1.136 26 Y HN 0.502 nan 8.280 nan 0.000 0.517 27 V N 6.638 126.533 119.914 -0.031 0.000 2.398 27 V HA 0.598 0.326 4.120 -7.321 0.000 0.286 27 V C -0.086 175.988 176.094 -0.034 0.000 1.026 27 V CA -0.368 61.920 62.300 -0.021 0.000 0.868 27 V CB 1.425 33.263 31.823 0.024 0.000 0.982 27 V HN 0.874 nan 8.190 nan 0.000 0.443 28 T N 0.887 115.429 114.554 -0.019 0.000 2.841 28 T HA 0.575 0.533 4.350 -7.321 0.000 0.296 28 T C -0.335 174.427 174.700 0.104 0.000 1.166 28 T CA -0.748 61.342 62.100 -0.015 0.000 1.007 28 T CB 1.773 70.492 68.868 -0.248 0.000 1.253 28 T HN 0.550 nan 8.240 nan 0.000 0.511 29 Q N -0.061 119.751 119.800 0.020 0.000 2.487 29 Q HA -0.156 -0.208 4.340 -7.321 0.000 0.279 29 Q C -0.810 175.262 176.000 0.120 0.000 1.228 29 Q CA 0.596 56.423 55.803 0.041 0.000 0.873 29 Q CB -2.045 26.725 28.738 0.054 0.000 1.260 29 Q HN 0.708 nan 8.270 nan 0.000 0.471 30 F N -2.395 117.591 119.950 0.061 0.000 2.541 30 F HA 0.900 1.049 4.527 -7.297 0.000 0.331 30 F C -0.021 175.923 175.800 0.240 0.000 1.057 30 F CA -1.146 56.850 58.000 -0.008 0.000 0.975 30 F CB 1.520 40.282 39.000 -0.397 0.000 1.246 30 F HN 0.022 nan 8.300 nan 0.000 0.484 31 H N 1.094 120.464 119.070 0.500 0.000 3.151 31 H HA 0.289 0.451 4.556 -7.323 0.000 0.333 31 H C -3.086 172.560 175.328 0.531 0.000 1.093 31 H CA -1.448 54.909 56.048 0.515 0.000 1.342 31 H CB 2.917 32.872 29.762 0.321 0.000 1.983 31 H HN 0.519 nan 8.280 nan 0.000 0.503 32 P HA 0.095 nan 4.420 nan 0.000 0.272 32 P C -2.164 175.200 177.300 0.107 0.000 1.254 32 P CA -0.946 62.245 63.100 0.151 0.000 0.795 32 P CB 0.749 32.521 31.700 0.121 0.000 1.022 33 P HA -0.094 nan 4.420 nan 0.000 0.229 33 P C 0.521 177.812 177.300 -0.015 0.000 1.160 33 P CA 1.025 63.790 63.100 -0.558 0.000 0.777 33 P CB -0.415 30.490 31.700 -1.324 0.000 0.814 34 H N 0.710 119.755 119.070 -0.041 0.000 2.975 34 H HA 0.374 0.539 4.556 -7.319 0.000 0.303 34 H C -0.347 174.994 175.328 0.021 0.000 1.023 34 H CA 0.287 56.319 56.048 -0.026 0.000 1.473 34 H CB -0.366 29.364 29.762 -0.053 0.000 1.498 34 H HN -0.013 nan 8.280 nan 0.000 0.549 35 I N 3.823 124.049 120.570 -0.574 0.000 2.913 35 I HA 0.288 0.065 4.170 -7.321 0.000 0.302 35 I C -1.417 174.398 176.117 -0.503 0.000 1.246 35 I CA -0.845 60.152 61.300 -0.504 0.000 1.010 35 I CB 2.008 39.639 38.000 -0.616 0.000 1.259 35 I HN 0.740 nan 8.210 nan 0.000 0.434 36 E N 6.843 126.837 120.200 -0.343 0.000 2.176 36 E HA 0.622 0.580 4.350 -7.321 0.000 0.267 36 E C -1.708 174.795 176.600 -0.163 0.000 0.893 36 E CA -0.572 55.696 56.400 -0.221 0.000 0.761 36 E CB 1.620 31.234 29.700 -0.142 0.000 1.133 36 E HN 0.481 nan 8.360 nan 0.000 0.409 37 I N 3.242 123.732 120.570 -0.133 0.000 2.647 37 I HA 0.346 0.124 4.170 -7.321 0.000 0.295 37 I C -0.596 175.470 176.117 -0.085 0.000 1.078 37 I CA -0.748 60.487 61.300 -0.108 0.000 1.048 37 I CB 2.160 40.098 38.000 -0.102 0.000 1.239 37 I HN 0.497 nan 8.210 nan 0.000 0.421 38 Q N 5.712 125.465 119.800 -0.078 0.000 2.379 38 Q HA 0.653 0.601 4.340 -7.321 0.000 0.278 38 Q C -1.460 174.496 176.000 -0.074 0.000 1.068 38 Q CA -0.868 54.894 55.803 -0.069 0.000 0.816 38 Q CB 3.640 32.343 28.738 -0.059 0.000 1.387 38 Q HN 0.526 nan 8.270 nan 0.000 0.413 39 M N 2.571 122.131 119.600 -0.068 0.000 2.456 39 M HA 0.589 0.677 4.480 -7.321 0.000 0.324 39 M C -1.231 175.045 176.300 -0.041 0.000 1.124 39 M CA -0.613 54.646 55.300 -0.068 0.000 0.959 39 M CB 1.704 34.254 32.600 -0.084 0.000 1.692 39 M HN 0.392 nan 8.290 nan 0.000 0.444 40 L N 2.060 123.262 121.223 -0.035 0.000 2.381 40 L HA 0.648 0.595 4.340 -7.321 0.000 0.268 40 L C -0.609 176.270 176.870 0.016 0.000 0.997 40 L CA -0.829 54.001 54.840 -0.017 0.000 0.818 40 L CB 2.128 44.158 42.059 -0.050 0.000 1.310 40 L HN 0.614 nan 8.230 nan 0.000 0.416 41 K N 2.585 122.976 120.400 -0.016 0.000 2.450 41 K HA 0.319 0.246 4.320 -7.321 0.000 0.257 41 K C -0.515 176.001 176.600 -0.139 0.000 0.953 41 K CA -0.485 55.700 56.287 -0.171 0.000 0.844 41 K CB 0.759 33.219 32.500 -0.067 0.000 1.103 41 K HN 0.660 nan 8.250 nan 0.000 0.429 42 N N 3.282 121.891 118.700 -0.153 0.000 2.725 42 N HA -0.208 0.140 4.740 -7.321 0.000 0.251 42 N C 0.579 176.088 175.510 -0.003 0.000 1.031 42 N CA 1.533 54.550 53.050 -0.056 0.000 0.720 42 N CB -1.333 37.112 38.487 -0.070 0.000 0.930 42 N HN 1.114 nan 8.380 nan 0.000 0.543 43 G N -1.550 107.267 108.800 0.029 0.000 2.220 43 G HA2 -0.384 -0.817 3.960 -7.321 0.000 0.269 43 G HA3 -0.384 -0.817 3.960 -7.321 0.000 0.269 43 G C 0.121 175.026 174.900 0.009 0.000 0.977 43 G CA 1.116 46.236 45.100 0.034 0.000 0.634 43 G HN 0.553 nan 8.290 nan 0.000 0.539 44 K N 0.418 120.816 120.400 -0.003 0.000 2.138 44 K HA 0.444 0.372 4.320 -7.321 0.000 0.263 44 K C 0.281 176.878 176.600 -0.006 0.000 0.965 44 K CA -0.768 55.517 56.287 -0.003 0.000 0.868 44 K CB 1.570 34.069 32.500 -0.002 0.000 1.083 44 K HN 0.137 nan 8.250 nan 0.000 0.443 45 K N 3.235 123.630 120.400 -0.008 0.000 2.368 45 K HA 0.114 0.041 4.320 -7.321 0.000 0.282 45 K C -0.353 176.244 176.600 -0.006 0.000 1.035 45 K CA -0.192 56.087 56.287 -0.013 0.000 0.973 45 K CB 0.371 32.861 32.500 -0.017 0.000 0.957 45 K HN 0.489 nan 8.250 nan 0.000 0.474 46 I N 8.011 128.578 120.570 -0.005 0.000 2.533 46 I HA 0.007 -0.216 4.170 -7.321 0.000 0.284 46 I C -1.460 174.650 176.117 -0.012 0.000 1.109 46 I CA -1.747 59.555 61.300 0.004 0.000 1.412 46 I CB 1.157 39.164 38.000 0.012 0.000 1.396 46 I HN 0.665 nan 8.210 nan 0.000 0.543 47 P HA -0.153 nan 4.420 nan 0.000 0.213 47 P C 0.257 177.544 177.300 -0.022 0.000 1.170 47 P CA 1.013 64.106 63.100 -0.012 0.000 0.893 47 P CB 0.146 31.844 31.700 -0.003 0.000 0.784 48 K N 1.027 121.414 120.400 -0.021 0.000 2.231 48 K HA 0.283 0.210 4.320 -7.321 0.000 0.275 48 K C -1.372 175.189 176.600 -0.065 0.000 1.105 48 K CA -0.228 56.038 56.287 -0.035 0.000 0.931 48 K CB 0.018 32.506 32.500 -0.021 0.000 1.296 48 K HN -0.145 nan 8.250 nan 0.000 0.446 49 V N 4.785 124.644 119.914 -0.091 0.000 2.407 49 V HA 0.202 -0.071 4.120 -7.321 0.000 0.291 49 V C -0.303 175.673 176.094 -0.197 0.000 1.018 49 V CA -0.926 61.285 62.300 -0.147 0.000 0.842 49 V CB 1.639 33.391 31.823 -0.119 0.000 0.996 49 V HN 0.591 nan 8.190 nan 0.000 0.426 50 E N 5.035 125.020 120.200 -0.359 0.000 2.259 50 E HA 0.461 0.419 4.350 -7.321 0.000 0.281 50 E C -0.635 175.745 176.600 -0.366 0.000 1.027 50 E CA -0.374 55.793 56.400 -0.388 0.000 0.838 50 E CB 1.576 30.917 29.700 -0.598 0.000 1.066 50 E HN 0.396 nan 8.360 nan 0.000 0.401 51 M N 1.637 121.144 119.600 -0.155 0.000 2.311 51 M HA 0.182 0.269 4.480 -7.321 0.000 0.325 51 M C 0.503 176.814 176.300 0.018 0.000 1.061 51 M CA -0.675 54.589 55.300 -0.059 0.000 0.957 51 M CB 1.665 34.243 32.600 -0.037 0.000 1.646 51 M HN 0.480 nan 8.290 nan 0.000 0.434 52 S N 2.004 117.756 115.700 0.087 0.000 2.626 52 S HA 0.279 0.356 4.470 -7.321 0.000 0.257 52 S C -0.218 174.437 174.600 0.091 0.000 1.288 52 S CA -0.440 57.832 58.200 0.120 0.000 0.980 52 S CB 0.626 63.935 63.200 0.181 0.000 0.975 52 S HN 0.599 nan 8.310 nan 0.000 0.577 53 D N 0.814 121.266 120.400 0.087 0.000 2.255 53 D HA 0.291 0.538 4.640 -7.321 0.000 0.249 53 D C -0.075 176.263 176.300 0.063 0.000 1.078 53 D CA -0.210 53.826 54.000 0.061 0.000 0.896 53 D CB 1.021 41.847 40.800 0.044 0.000 1.194 53 D HN 0.643 nan 8.370 nan 0.000 0.429 54 M N 2.056 121.689 119.600 0.053 0.000 2.246 54 M HA 0.147 0.234 4.480 -7.321 0.000 0.350 54 M C -0.108 176.185 176.300 -0.012 0.000 1.406 54 M CA 0.665 55.997 55.300 0.053 0.000 1.089 54 M CB 0.379 33.022 32.600 0.073 0.000 1.782 54 M HN 0.182 nan 8.290 nan 0.000 0.457 55 S N 4.173 119.736 115.700 -0.229 0.000 2.806 55 S HA 0.937 1.014 4.470 -7.321 0.000 0.306 55 S C -1.428 172.788 174.600 -0.640 0.000 1.167 55 S CA -0.845 57.071 58.200 -0.474 0.000 0.847 55 S CB 0.901 63.721 63.200 -0.633 0.000 1.216 55 S HN 0.718 nan 8.310 nan 0.000 0.532 56 F N -0.639 118.925 119.950 -0.644 0.000 2.626 56 F HA 0.836 0.977 4.527 -7.309 0.000 0.311 56 F C -0.223 175.415 175.800 -0.271 0.000 1.088 56 F CA -0.890 56.743 58.000 -0.611 0.000 0.949 56 F CB 1.021 39.499 39.000 -0.870 0.000 1.322 56 F HN 0.411 nan 8.300 nan 0.000 0.461 57 S N 0.294 116.076 115.700 0.137 0.000 2.694 57 S HA 0.235 0.312 4.470 -7.321 0.000 0.278 57 S C 0.998 175.551 174.600 -0.079 0.000 1.152 57 S CA -0.491 57.761 58.200 0.087 0.000 1.010 57 S CB 1.105 64.354 63.200 0.081 0.000 1.104 57 S HN 0.815 nan 8.310 nan 0.000 0.547 58 K N 0.740 121.034 120.400 -0.177 0.000 2.360 58 K HA -0.106 -0.179 4.320 -7.321 0.000 0.201 58 K C 0.230 176.497 176.600 -0.555 0.000 1.046 58 K CA 1.595 57.664 56.287 -0.363 0.000 0.945 58 K CB -0.374 31.989 32.500 -0.228 0.000 0.750 58 K HN 0.550 nan 8.250 nan 0.000 0.464 59 D N -0.865 119.314 120.400 -0.368 0.000 2.368 59 D HA -0.060 0.188 4.640 -7.321 0.000 0.218 59 D C -0.333 175.848 176.300 -0.198 0.000 1.112 59 D CA -0.421 53.412 54.000 -0.278 0.000 0.834 59 D CB -0.537 40.209 40.800 -0.089 0.000 0.953 59 D HN 0.499 nan 8.370 nan 0.000 0.505 60 W N 0.452 121.699 121.300 -0.088 0.000 2.062 60 W HA -0.283 -0.007 4.660 -7.306 0.000 0.257 60 W C 0.260 176.574 176.519 -0.341 0.000 1.024 60 W CA 0.532 57.706 57.345 -0.285 0.000 0.471 60 W CB -2.544 26.733 29.460 -0.306 0.000 2.039 60 W HN 0.160 nan 8.180 nan 0.000 1.321 61 S N 0.605 116.274 115.700 -0.053 0.000 2.580 61 S HA 0.634 0.712 4.470 -7.321 0.000 0.274 61 S C -0.171 174.226 174.600 -0.339 0.000 1.329 61 S CA -0.762 57.383 58.200 -0.091 0.000 1.036 61 S CB 0.927 64.137 63.200 0.017 0.000 0.919 61 S HN 0.067 nan 8.310 nan 0.000 0.515 62 F N 1.259 120.951 119.950 -0.430 0.000 2.378 62 F HA 0.563 0.694 4.527 -7.326 0.000 0.319 62 F C 0.323 175.711 175.800 -0.687 0.000 1.155 62 F CA -0.628 56.981 58.000 -0.652 0.000 1.157 62 F CB 0.634 39.083 39.000 -0.918 0.000 1.252 62 F HN 0.768 nan 8.300 nan 0.000 0.550 63 Y N 0.109 120.296 120.300 -0.188 0.000 2.571 63 Y HA 0.816 5.420 4.550 0.090 0.000 0.341 63 Y C -1.517 174.446 175.900 0.105 0.000 1.076 63 Y CA -1.557 56.491 58.100 -0.086 0.000 1.029 63 Y CB 1.626 40.008 38.460 -0.131 0.000 1.308 63 Y HN 0.652 nan 8.280 nan 0.000 0.461 64 I N 2.637 123.441 120.570 0.391 0.000 2.984 64 I HA 0.597 0.375 4.170 -7.321 0.000 0.303 64 I C -2.322 174.006 176.117 0.351 0.000 1.381 64 I CA -1.252 60.257 61.300 0.348 0.000 0.988 64 I CB 2.550 40.709 38.000 0.266 0.000 1.307 64 I HN 0.831 nan 8.210 nan 0.000 0.460 65 L N 5.705 127.127 121.223 0.333 0.000 2.385 65 L HA 0.906 0.854 4.340 -7.321 0.000 0.273 65 L C -1.076 175.909 176.870 0.193 0.000 0.990 65 L CA -0.023 55.016 54.840 0.330 0.000 0.821 65 L CB 1.628 43.900 42.059 0.354 0.000 1.279 65 L HN 0.645 nan 8.230 nan 0.000 0.412 66 A N 3.134 126.025 122.820 0.118 0.000 2.337 66 A HA 0.865 0.793 4.320 -7.321 0.000 0.329 66 A C -1.281 176.304 177.584 0.002 0.000 1.146 66 A CA -0.205 51.833 52.037 0.002 0.000 0.800 66 A CB 0.631 19.608 19.000 -0.039 0.000 1.220 66 A HN 1.056 nan 8.150 nan 0.000 0.472 67 H N -1.456 117.561 119.070 -0.088 0.000 3.017 67 H HA 0.890 1.050 4.556 -7.327 0.000 0.346 67 H C -0.736 174.519 175.328 -0.122 0.000 1.286 67 H CA -0.206 55.756 56.048 -0.144 0.000 1.120 67 H CB 1.641 31.317 29.762 -0.143 0.000 1.860 67 H HN 0.683 nan 8.280 nan 0.000 0.542 68 T N -0.229 114.319 114.554 -0.011 0.000 2.830 68 T HA 0.280 0.237 4.350 -7.321 0.000 0.322 68 T C -1.749 172.960 174.700 0.015 0.000 1.501 68 T CA -0.868 61.217 62.100 -0.025 0.000 1.036 68 T CB 1.280 70.098 68.868 -0.083 0.000 1.379 68 T HN 0.872 nan 8.240 nan 0.000 0.493 69 E N 2.921 123.155 120.200 0.058 0.000 2.249 69 E HA 0.653 0.611 4.350 -7.321 0.000 0.280 69 E C -0.736 175.951 176.600 0.144 0.000 1.016 69 E CA -0.715 55.744 56.400 0.099 0.000 0.830 69 E CB 0.967 30.704 29.700 0.061 0.000 1.081 69 E HN 0.431 nan 8.360 nan 0.000 0.395 70 F N -0.687 119.122 119.950 -0.235 0.000 2.790 70 F HA 0.726 0.862 4.527 -7.319 0.000 0.337 70 F C -1.150 174.505 175.800 -0.242 0.000 1.163 70 F CA -1.687 56.133 58.000 -0.300 0.000 0.997 70 F CB 1.291 39.843 39.000 -0.746 0.000 1.437 70 F HN 0.231 nan 8.300 nan 0.000 0.512 71 T N 2.014 116.246 114.554 -0.536 0.000 2.965 71 T HA 0.461 0.419 4.350 -7.321 0.000 0.306 71 T C -2.971 171.490 174.700 -0.399 0.000 0.991 71 T CA -1.011 60.779 62.100 -0.516 0.000 1.001 71 T CB 1.510 70.276 68.868 -0.170 0.000 0.984 71 T HN 0.324 nan 8.240 nan 0.000 0.446 72 P HA 0.297 nan 4.420 nan 0.000 0.265 72 P C -0.292 177.082 177.300 0.124 0.000 1.187 72 P CA 0.165 63.241 63.100 -0.040 0.000 0.766 72 P CB 0.553 32.281 31.700 0.048 0.000 0.820 73 T N 0.915 115.628 114.554 0.266 0.000 2.838 73 T HA 0.190 0.147 4.350 -7.321 0.000 0.292 73 T C 0.946 175.758 174.700 0.187 0.000 1.113 73 T CA -0.583 61.627 62.100 0.183 0.000 1.008 73 T CB 1.528 70.498 68.868 0.170 0.000 1.259 73 T HN 0.310 nan 8.240 nan 0.000 0.520 74 E N 0.062 120.334 120.200 0.120 0.000 2.158 74 E HA -0.038 -0.080 4.350 -7.321 0.000 0.191 74 E C 1.404 178.059 176.600 0.092 0.000 0.982 74 E CA 1.131 57.587 56.400 0.094 0.000 0.823 74 E CB 0.099 29.835 29.700 0.060 0.000 0.766 74 E HN 0.466 nan 8.360 nan 0.000 0.468 75 T N 0.739 115.347 114.554 0.089 0.000 2.967 75 T HA -0.038 -0.080 4.350 -7.321 0.000 0.238 75 T C 0.279 175.023 174.700 0.075 0.000 1.024 75 T CA -0.021 62.118 62.100 0.065 0.000 1.234 75 T CB -0.301 68.593 68.868 0.043 0.000 0.931 75 T HN 0.034 nan 8.240 nan 0.000 0.417 76 D N 3.271 123.714 120.400 0.071 0.000 2.908 76 D HA -0.013 0.234 4.640 -7.321 0.000 0.215 76 D C 0.329 176.642 176.300 0.021 0.000 1.095 76 D CA 0.857 54.853 54.000 -0.007 0.000 0.812 76 D CB 0.276 41.058 40.800 -0.030 0.000 1.180 76 D HN 0.459 nan 8.370 nan 0.000 0.512 77 T N -0.146 114.348 114.554 -0.099 0.000 2.823 77 T HA 0.584 0.541 4.350 -7.321 0.000 0.279 77 T C -0.712 173.941 174.700 -0.078 0.000 0.998 77 T CA -0.833 61.318 62.100 0.084 0.000 0.994 77 T CB 0.868 69.824 68.868 0.146 0.000 0.960 77 T HN 0.209 nan 8.240 nan 0.000 0.448 78 Y N 0.843 121.370 120.300 0.378 0.000 2.391 78 Y HA 0.715 0.873 4.550 -7.320 0.000 0.341 78 Y C 0.235 176.210 175.900 0.126 0.000 0.965 78 Y CA -0.804 57.407 58.100 0.185 0.000 1.067 78 Y CB 2.236 40.721 38.460 0.041 0.000 1.199 78 Y HN 1.187 nan 8.280 nan 0.000 0.450 79 A N 1.274 124.109 122.820 0.024 0.000 2.527 79 A HA 0.774 0.702 4.320 -7.321 0.000 0.293 79 A C -1.678 175.805 177.584 -0.169 0.000 1.117 79 A CA -0.762 51.120 52.037 -0.258 0.000 0.723 79 A CB 1.394 19.861 19.000 -0.889 0.000 1.313 79 A HN 0.818 nan 8.150 nan 0.000 0.411 80 c N 1.053 119.552 118.600 -0.169 0.000 2.396 80 c HA 0.802 0.980 4.570 -7.321 0.000 0.321 80 c C -0.260 173.759 174.090 -0.120 0.000 1.233 80 c CA -0.530 55.731 56.329 -0.113 0.000 1.440 80 c CB 0.455 42.926 42.510 -0.065 0.000 2.110 80 c HN 0.849 nan 8.230 nan 0.000 0.473 81 R N 4.495 124.932 120.500 -0.105 0.000 2.393 81 R HA 0.714 0.661 4.340 -7.321 0.000 0.315 81 R C -0.959 175.294 176.300 -0.078 0.000 0.952 81 R CA -0.220 55.827 56.100 -0.089 0.000 0.842 81 R CB 1.684 31.935 30.300 -0.082 0.000 1.163 81 R HN 0.792 nan 8.270 nan 0.000 0.450 82 V N 1.604 121.474 119.914 -0.074 0.000 2.914 82 V HA 0.742 0.470 4.120 -7.321 0.000 0.314 82 V C -1.535 174.518 176.094 -0.069 0.000 1.084 82 V CA -0.865 61.379 62.300 -0.093 0.000 0.963 82 V CB 2.082 33.827 31.823 -0.129 0.000 1.025 82 V HN 0.782 nan 8.190 nan 0.000 0.432 83 K N 2.874 123.228 120.400 -0.077 0.000 2.471 83 K HA 0.580 0.508 4.320 -7.321 0.000 0.252 83 K C -1.305 175.293 176.600 -0.004 0.000 0.938 83 K CA -0.461 55.809 56.287 -0.028 0.000 0.796 83 K CB 1.246 33.734 32.500 -0.021 0.000 1.161 83 K HN 1.109 nan 8.250 nan 0.000 0.425 84 H N 2.532 121.549 119.070 -0.089 0.000 2.821 84 H HA 0.242 0.411 4.556 -7.313 0.000 0.373 84 H C -0.428 174.905 175.328 0.009 0.000 1.165 84 H CA -0.670 55.332 56.048 -0.076 0.000 1.154 84 H CB 2.002 31.690 29.762 -0.125 0.000 1.765 84 H HN 0.735 nan 8.280 nan 0.000 0.549 85 D N 1.587 121.765 120.400 -0.371 0.000 2.354 85 D HA -0.135 0.113 4.640 -7.321 0.000 0.216 85 D C 1.576 177.785 176.300 -0.152 0.000 0.970 85 D CA 1.235 55.096 54.000 -0.232 0.000 0.905 85 D CB 0.068 40.721 40.800 -0.244 0.000 0.903 85 D HN 0.475 nan 8.370 nan 0.000 0.508 86 S N -0.956 114.674 115.700 -0.117 0.000 2.671 86 S HA 0.151 0.229 4.470 -7.321 0.000 0.220 86 S C 0.656 175.305 174.600 0.083 0.000 0.951 86 S CA -0.346 57.891 58.200 0.063 0.000 0.932 86 S CB -0.108 63.233 63.200 0.237 0.000 0.777 86 S HN 0.040 nan 8.310 nan 0.000 0.508 87 M N 0.670 120.304 119.600 0.056 0.000 2.327 87 M HA 0.555 0.643 4.480 -7.321 0.000 0.298 87 M C 0.899 177.215 176.300 0.026 0.000 1.065 87 M CA -0.544 54.785 55.300 0.049 0.000 0.916 87 M CB 2.147 34.783 32.600 0.059 0.000 1.630 87 M HN 0.086 nan 8.290 nan 0.000 0.442 88 A N 1.919 124.752 122.820 0.022 0.000 1.865 88 A HA -0.010 -0.083 4.320 -7.321 0.000 0.217 88 A C 0.749 178.341 177.584 0.012 0.000 1.191 88 A CA 1.523 53.568 52.037 0.014 0.000 0.623 88 A CB 0.022 19.031 19.000 0.014 0.000 0.826 88 A HN 0.754 nan 8.150 nan 0.000 0.444 89 E N -0.847 119.362 120.200 0.015 0.000 2.263 89 E HA 0.490 0.448 4.350 -7.321 0.000 0.264 89 E C -2.787 173.821 176.600 0.013 0.000 0.923 89 E CA -2.481 53.926 56.400 0.013 0.000 0.802 89 E CB 0.573 30.282 29.700 0.014 0.000 1.228 89 E HN 0.048 nan 8.360 nan 0.000 0.417 90 P HA 0.112 nan 4.420 nan 0.000 0.271 90 P C -0.576 176.724 177.300 -0.000 0.000 1.216 90 P CA 0.047 63.146 63.100 -0.002 0.000 0.771 90 P CB 0.547 32.242 31.700 -0.009 0.000 0.864 91 K N 1.826 122.222 120.400 -0.006 0.000 2.211 91 K HA 0.371 0.298 4.320 -7.321 0.000 0.275 91 K C -0.716 175.871 176.600 -0.022 0.000 1.024 91 K CA -0.297 55.989 56.287 -0.002 0.000 0.887 91 K CB 0.515 33.018 32.500 0.004 0.000 1.084 91 K HN 0.336 nan 8.250 nan 0.000 0.463 92 T N 3.619 118.163 114.554 -0.017 0.000 2.756 92 T HA 0.278 0.235 4.350 -7.321 0.000 0.290 92 T C -0.816 173.843 174.700 -0.067 0.000 0.985 92 T CA -0.737 61.318 62.100 -0.074 0.000 0.955 92 T CB 0.799 69.625 68.868 -0.070 0.000 0.930 92 T HN 0.366 nan 8.240 nan 0.000 0.451 93 V N 2.742 122.589 119.914 -0.112 0.000 2.357 93 V HA 0.506 0.234 4.120 -7.321 0.000 0.284 93 V C -0.846 175.191 176.094 -0.096 0.000 1.018 93 V CA -1.280 61.001 62.300 -0.032 0.000 0.841 93 V CB -0.053 31.784 31.823 0.024 0.000 0.991 93 V HN 0.700 nan 8.190 nan 0.000 0.437 94 Y N 2.800 123.157 120.300 0.096 0.000 2.299 94 Y HA 0.394 0.553 4.550 -7.319 0.000 0.326 94 Y C 0.220 176.230 175.900 0.183 0.000 1.164 94 Y CA -0.045 58.136 58.100 0.135 0.000 1.234 94 Y CB 1.108 39.625 38.460 0.096 0.000 1.219 94 Y HN 0.856 nan 8.280 nan 0.000 0.497 95 W N 4.317 125.751 121.300 0.222 0.000 2.253 95 W HA 0.226 0.491 4.660 -7.324 0.000 0.322 95 W C -0.870 175.763 176.519 0.190 0.000 1.342 95 W CA -0.704 56.741 57.345 0.166 0.000 1.218 95 W CB 0.471 30.012 29.460 0.135 0.000 1.205 95 W HN 0.520 nan 8.180 nan 0.000 0.551 96 D N 4.217 124.303 120.400 -0.523 0.000 2.391 96 D HA 0.217 0.465 4.640 -7.321 0.000 0.245 96 D C 1.304 177.045 176.300 -0.931 0.000 1.069 96 D CA -0.565 53.108 54.000 -0.543 0.000 0.831 96 D CB 1.223 41.897 40.800 -0.210 0.000 1.204 96 D HN 0.524 nan 8.370 nan 0.000 0.503 97 R N 2.118 122.023 120.500 -0.993 0.000 2.316 97 R HA 0.008 -0.044 4.340 -7.321 0.000 0.202 97 R C -0.419 175.757 176.300 -0.206 0.000 1.029 97 R CA 0.657 56.334 56.100 -0.705 0.000 1.018 97 R CB 0.131 30.116 30.300 -0.525 0.000 0.888 97 R HN 0.299 nan 8.270 nan 0.000 0.471 98 D N 0.291 120.583 120.400 -0.180 0.000 2.363 98 D HA 0.249 0.496 4.640 -7.321 0.000 0.214 98 D C 0.356 176.640 176.300 -0.026 0.000 1.093 98 D CA 0.351 54.312 54.000 -0.066 0.000 0.837 98 D CB 0.441 41.204 40.800 -0.062 0.000 0.948 98 D HN 0.248 nan 8.370 nan 0.000 0.507 99 M N 0.000 119.588 119.600 -0.020 0.000 2.572 99 M HA 0.000 0.087 4.480 -7.321 0.000 0.227 99 M CA 0.000 55.317 55.300 0.028 0.000 0.988 99 M CB 0.000 32.607 32.600 0.012 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411