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 1fg2_1_K 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 0.000 176.180 176.117 0.106 0.000 1.063 1 I CA 0.000 61.327 61.300 0.044 0.000 1.566 1 I CB 0.000 38.011 38.000 0.019 0.000 1.214 2 Q N 4.917 124.793 119.800 0.127 0.000 2.386 2 Q HA 0.530 4.871 4.340 0.000 0.000 0.274 2 Q C -1.857 174.269 176.000 0.210 0.000 1.011 2 Q CA -1.245 54.697 55.803 0.233 0.000 0.867 2 Q CB 2.492 31.379 28.738 0.249 0.000 1.409 2 Q HN 0.308 nan 8.270 nan 0.000 0.395 3 K N 1.381 121.942 120.400 0.268 0.000 2.185 3 K HA 0.373 4.693 4.320 0.000 0.000 0.269 3 K C -0.365 176.343 176.600 0.182 0.000 0.987 3 K CA -0.567 55.834 56.287 0.190 0.000 0.865 3 K CB 1.988 34.592 32.500 0.173 0.000 1.090 3 K HN 0.679 nan 8.250 nan 0.000 0.450 4 T N 3.240 117.871 114.554 0.127 0.000 2.884 4 T HA 0.219 4.569 4.350 0.000 0.000 0.298 4 T C -2.156 172.571 174.700 0.045 0.000 0.998 4 T CA -1.641 60.512 62.100 0.088 0.000 1.124 4 T CB 0.476 69.394 68.868 0.082 0.000 0.931 4 T HN 0.318 nan 8.240 nan 0.000 0.531 5 P HA 0.176 nan 4.420 nan 0.000 0.271 5 P C -0.922 176.389 177.300 0.018 0.000 1.216 5 P CA -0.374 62.727 63.100 0.001 0.000 0.776 5 P CB 0.625 32.218 31.700 -0.178 0.000 0.881 6 Q N 2.214 122.039 119.800 0.041 0.000 2.307 6 Q HA 0.481 4.821 4.340 0.000 0.000 0.262 6 Q C -0.141 175.872 176.000 0.022 0.000 0.961 6 Q CA -0.626 55.193 55.803 0.027 0.000 0.882 6 Q CB 1.388 30.139 28.738 0.021 0.000 1.264 6 Q HN 0.403 nan 8.270 nan 0.000 0.446 7 I N 1.282 121.875 120.570 0.038 0.000 2.562 7 I HA 0.340 4.511 4.170 0.000 0.000 0.301 7 I C 0.010 176.200 176.117 0.123 0.000 1.003 7 I CA -0.402 60.938 61.300 0.065 0.000 1.127 7 I CB 1.693 39.717 38.000 0.040 0.000 1.304 7 I HN 0.296 nan 8.210 nan 0.000 0.446 8 Q N 3.562 123.489 119.800 0.212 0.000 2.271 8 Q HA 0.612 4.953 4.340 0.000 0.000 0.268 8 Q C -1.756 174.492 176.000 0.413 0.000 1.021 8 Q CA -0.665 55.316 55.803 0.298 0.000 0.802 8 Q CB 3.136 32.063 28.738 0.316 0.000 1.282 8 Q HN 0.435 nan 8.270 nan 0.000 0.431 9 V N 4.477 124.623 119.914 0.387 0.000 2.350 9 V HA 0.538 4.659 4.120 0.000 0.000 0.285 9 V C -1.182 175.220 176.094 0.514 0.000 1.014 9 V CA -0.620 61.872 62.300 0.321 0.000 0.831 9 V CB 0.254 32.218 31.823 0.235 0.000 1.000 9 V HN 0.677 nan 8.190 nan 0.000 0.433 10 Y N 1.904 122.295 120.300 0.152 0.000 2.638 10 Y HA 0.806 5.356 4.550 0.000 0.000 0.335 10 Y C -0.148 175.736 175.900 -0.027 0.000 1.155 10 Y CA -1.544 56.687 58.100 0.219 0.000 1.046 10 Y CB 1.093 39.660 38.460 0.180 0.000 1.303 10 Y HN 0.498 nan 8.280 nan 0.000 0.460 11 S N 1.332 117.091 115.700 0.099 0.000 2.585 11 S HA 0.392 4.862 4.470 0.000 0.000 0.277 11 S C 0.890 175.499 174.600 0.015 0.000 1.241 11 S CA -0.501 57.668 58.200 -0.052 0.000 1.041 11 S CB 2.014 65.322 63.200 0.180 0.000 0.987 11 S HN 1.021 nan 8.310 nan 0.000 0.512 12 R N 1.013 121.425 120.500 -0.146 0.000 2.073 12 R HA -0.066 4.275 4.340 0.000 0.000 0.234 12 R C 0.143 176.240 176.300 -0.338 0.000 1.134 12 R CA 1.221 57.146 56.100 -0.292 0.000 0.952 12 R CB -0.189 29.798 30.300 -0.522 0.000 0.850 12 R HN 0.793 nan 8.270 nan 0.000 0.433 13 H N 0.191 119.306 119.070 0.075 0.000 2.533 13 H HA 0.315 4.871 4.556 0.000 0.000 0.343 13 H C -2.286 173.110 175.328 0.114 0.000 1.160 13 H CA -2.880 53.212 56.048 0.072 0.000 1.218 13 H CB 1.169 30.952 29.762 0.035 0.000 1.566 13 H HN 0.163 nan 8.280 nan 0.000 0.522 14 P HA 0.000 nan 4.420 nan 0.000 0.264 14 P C -2.397 175.027 177.300 0.205 0.000 1.193 14 P CA -0.836 62.381 63.100 0.196 0.000 0.763 14 P CB -0.234 31.549 31.700 0.139 0.000 0.810 15 P HA 0.099 nan 4.420 nan 0.000 0.268 15 P C -0.437 176.962 177.300 0.166 0.000 1.205 15 P CA 0.504 63.776 63.100 0.286 0.000 0.771 15 P CB 0.950 32.985 31.700 0.558 0.000 0.858 16 E N 2.037 122.298 120.200 0.102 0.000 2.334 16 E HA 0.138 4.488 4.350 0.000 0.000 0.280 16 E C -0.731 175.886 176.600 0.027 0.000 0.899 16 E CA -0.660 55.774 56.400 0.057 0.000 0.813 16 E CB 0.758 30.475 29.700 0.029 0.000 1.318 16 E HN 0.333 nan 8.360 nan 0.000 0.399 17 N N 2.097 120.826 118.700 0.048 0.000 2.359 17 N HA -0.006 4.734 4.740 0.000 0.000 0.261 17 N C 0.987 176.496 175.510 -0.001 0.000 1.267 17 N CA 1.938 55.009 53.050 0.036 0.000 0.864 17 N CB 1.099 39.618 38.487 0.054 0.000 1.063 17 N HN 0.940 nan 8.380 nan 0.000 0.474 18 G N 1.716 110.501 108.800 -0.026 0.000 2.299 18 G HA2 -0.317 3.644 3.960 0.000 0.000 0.237 18 G HA3 -0.317 3.644 3.960 0.000 0.000 0.237 18 G C 0.278 175.140 174.900 -0.063 0.000 1.027 18 G CA 0.454 45.533 45.100 -0.035 0.000 0.619 18 G HN 0.648 nan 8.290 nan 0.000 0.513 19 K N 2.054 122.409 120.400 -0.075 0.000 2.312 19 K HA 0.501 4.821 4.320 0.000 0.000 0.287 19 K C -2.294 174.219 176.600 -0.145 0.000 1.062 19 K CA -1.825 54.411 56.287 -0.085 0.000 0.934 19 K CB 0.911 33.375 32.500 -0.059 0.000 1.027 19 K HN 0.063 nan 8.250 nan 0.000 0.478 20 P HA -0.007 nan 4.420 nan 0.000 0.266 20 P C -0.901 176.314 177.300 -0.142 0.000 1.193 20 P CA 0.094 63.104 63.100 -0.150 0.000 0.770 20 P CB 0.546 32.199 31.700 -0.078 0.000 0.836 21 N N 1.425 120.012 118.700 -0.189 0.000 3.277 21 N HA 0.474 5.215 4.740 0.000 0.000 0.278 21 N C -1.761 173.827 175.510 0.129 0.000 1.544 21 N CA -0.476 52.550 53.050 -0.040 0.000 0.869 21 N CB 1.113 39.483 38.487 -0.194 0.000 1.584 21 N HN 0.112 nan 8.380 nan 0.000 0.564 22 I N 1.578 122.275 120.570 0.211 0.000 2.498 22 I HA 0.378 4.549 4.170 0.000 0.000 0.290 22 I C -0.822 175.256 176.117 -0.065 0.000 1.032 22 I CA -0.836 60.546 61.300 0.138 0.000 1.073 22 I CB 2.316 40.320 38.000 0.007 0.000 1.251 22 I HN 0.352 nan 8.210 nan 0.000 0.426 23 L N 7.435 128.412 121.223 -0.410 0.000 2.295 23 L HA 0.539 4.879 4.340 0.000 0.000 0.285 23 L C -0.741 175.806 176.870 -0.538 0.000 1.035 23 L CA 0.004 54.320 54.840 -0.873 0.000 0.806 23 L CB 0.835 41.933 42.059 -1.602 0.000 1.214 23 L HN 0.484 nan 8.230 nan 0.000 0.426 24 N N 3.257 121.584 118.700 -0.623 0.000 2.384 24 N HA 0.431 5.171 4.740 0.000 0.000 0.301 24 N C -1.454 173.817 175.510 -0.399 0.000 1.133 24 N CA -0.388 52.345 53.050 -0.529 0.000 0.853 24 N CB 1.955 39.923 38.487 -0.864 0.000 1.241 24 N HN 0.618 nan 8.380 nan 0.000 0.502 25 c N 3.039 121.557 118.600 -0.137 0.000 2.386 25 c HA 0.365 4.936 4.570 0.000 0.000 0.318 25 c C -1.019 173.187 174.090 0.192 0.000 1.128 25 c CA -0.748 55.593 56.329 0.020 0.000 1.438 25 c CB -1.534 40.971 42.510 -0.008 0.000 1.987 25 c HN 0.631 nan 8.230 nan 0.000 0.426 26 Y N 5.464 125.864 120.300 0.166 0.000 2.383 26 Y HA 0.606 5.156 4.550 0.000 0.000 0.344 26 Y C -0.385 175.631 175.900 0.194 0.000 0.986 26 Y CA -0.348 57.887 58.100 0.224 0.000 1.175 26 Y CB 1.078 39.742 38.460 0.339 0.000 1.152 26 Y HN 0.503 nan 8.280 nan 0.000 0.511 27 V N 6.992 126.923 119.914 0.027 0.000 2.378 27 V HA 0.490 4.610 4.120 0.000 0.000 0.288 27 V C -0.041 176.096 176.094 0.072 0.000 1.016 27 V CA -0.358 61.952 62.300 0.017 0.000 0.840 27 V CB 1.213 33.053 31.823 0.028 0.000 0.994 27 V HN 0.888 nan 8.190 nan 0.000 0.431 28 T N 1.174 115.720 114.554 -0.014 0.000 2.831 28 T HA 0.623 4.973 4.350 0.000 0.000 0.287 28 T C -0.057 174.712 174.700 0.115 0.000 1.070 28 T CA -0.584 61.511 62.100 -0.009 0.000 1.010 28 T CB 1.739 70.425 68.868 -0.303 0.000 1.264 28 T HN 0.336 nan 8.240 nan 0.000 0.532 29 Q N -0.564 119.248 119.800 0.020 0.000 2.494 29 Q HA -0.117 4.223 4.340 0.000 0.000 0.272 29 Q C -0.597 175.473 176.000 0.117 0.000 1.145 29 Q CA 1.043 56.871 55.803 0.041 0.000 0.943 29 Q CB -2.399 26.365 28.738 0.043 0.000 1.338 29 Q HN 0.701 nan 8.270 nan 0.000 0.492 30 F N -2.346 117.646 119.950 0.070 0.000 2.541 30 F HA 0.867 5.394 4.527 0.000 0.000 0.331 30 F C -0.075 175.881 175.800 0.260 0.000 1.057 30 F CA -1.199 56.801 58.000 -0.000 0.000 0.975 30 F CB 1.543 40.332 39.000 -0.351 0.000 1.246 30 F HN 0.071 nan 8.300 nan 0.000 0.484 31 H N -0.250 119.057 119.070 0.394 0.000 3.139 31 H HA 0.384 4.940 4.556 0.000 0.000 0.325 31 H C -3.158 172.463 175.328 0.488 0.000 1.146 31 H CA -1.505 54.802 56.048 0.432 0.000 1.351 31 H CB 2.401 32.340 29.762 0.295 0.000 2.005 31 H HN 0.429 nan 8.280 nan 0.000 0.517 32 P HA 0.068 nan 4.420 nan 0.000 0.273 32 P C -2.098 175.176 177.300 -0.043 0.000 1.250 32 P CA -1.179 61.748 63.100 -0.288 0.000 0.793 32 P CB 0.511 32.126 31.700 -0.140 0.000 1.011 33 P HA -0.190 nan 4.420 nan 0.000 0.222 33 P C 0.431 177.751 177.300 0.032 0.000 1.147 33 P CA 1.316 64.116 63.100 -0.500 0.000 0.790 33 P CB -0.345 30.545 31.700 -1.349 0.000 0.780 34 H N 1.116 120.145 119.070 -0.069 0.000 3.046 34 H HA 0.248 4.804 4.556 0.000 0.000 0.303 34 H C -0.507 174.822 175.328 0.002 0.000 1.002 34 H CA 0.465 56.482 56.048 -0.051 0.000 1.460 34 H CB -0.165 29.535 29.762 -0.103 0.000 1.493 34 H HN 0.063 nan 8.280 nan 0.000 0.559 35 I N 4.793 125.015 120.570 -0.581 0.000 2.775 35 I HA 0.149 4.319 4.170 0.000 0.000 0.295 35 I C -1.150 174.699 176.117 -0.447 0.000 1.287 35 I CA -0.607 60.420 61.300 -0.455 0.000 1.029 35 I CB 2.211 39.884 38.000 -0.545 0.000 1.282 35 I HN 0.606 nan 8.210 nan 0.000 0.426 36 E N 7.479 127.487 120.200 -0.319 0.000 2.109 36 E HA 0.514 4.864 4.350 0.000 0.000 0.278 36 E C -1.157 175.345 176.600 -0.162 0.000 0.954 36 E CA -0.469 55.806 56.400 -0.209 0.000 0.779 36 E CB 1.905 31.526 29.700 -0.133 0.000 1.093 36 E HN 0.377 nan 8.360 nan 0.000 0.401 37 I N 2.802 123.290 120.570 -0.136 0.000 2.406 37 I HA 0.258 4.428 4.170 0.000 0.000 0.290 37 I C -0.249 175.819 176.117 -0.081 0.000 0.999 37 I CA -0.565 60.670 61.300 -0.109 0.000 1.124 37 I CB 1.634 39.576 38.000 -0.097 0.000 1.289 37 I HN 0.351 nan 8.210 nan 0.000 0.441 38 Q N 6.198 125.954 119.800 -0.073 0.000 2.356 38 Q HA 0.623 4.963 4.340 0.000 0.000 0.270 38 Q C -1.302 174.662 176.000 -0.060 0.000 1.058 38 Q CA -0.786 54.980 55.803 -0.061 0.000 0.802 38 Q CB 2.851 31.556 28.738 -0.054 0.000 1.303 38 Q HN 0.576 nan 8.270 nan 0.000 0.444 39 M N 3.898 123.467 119.600 -0.052 0.000 2.364 39 M HA 0.510 4.990 4.480 0.000 0.000 0.334 39 M C -1.140 175.152 176.300 -0.014 0.000 1.107 39 M CA -0.615 54.658 55.300 -0.044 0.000 0.988 39 M CB 1.302 33.864 32.600 -0.064 0.000 1.673 39 M HN 0.425 nan 8.290 nan 0.000 0.441 40 L N 2.488 123.714 121.223 0.006 0.000 2.381 40 L HA 0.600 4.940 4.340 0.000 0.000 0.268 40 L C -0.470 176.411 176.870 0.019 0.000 0.997 40 L CA -0.778 54.069 54.840 0.012 0.000 0.818 40 L CB 2.283 44.335 42.059 -0.012 0.000 1.310 40 L HN 0.624 nan 8.230 nan 0.000 0.416 41 K N 3.034 123.411 120.400 -0.039 0.000 2.394 41 K HA 0.292 4.612 4.320 0.000 0.000 0.260 41 K C -0.383 176.121 176.600 -0.160 0.000 0.967 41 K CA -0.486 55.663 56.287 -0.231 0.000 0.855 41 K CB 0.685 33.105 32.500 -0.133 0.000 1.101 41 K HN 0.650 nan 8.250 nan 0.000 0.433 42 N N 3.250 121.842 118.700 -0.179 0.000 2.716 42 N HA -0.240 4.500 4.740 0.000 0.000 0.250 42 N C 0.570 176.070 175.510 -0.015 0.000 1.033 42 N CA 1.496 54.502 53.050 -0.072 0.000 0.727 42 N CB -1.108 37.334 38.487 -0.075 0.000 0.950 42 N HN 1.115 nan 8.380 nan 0.000 0.541 43 G N -1.197 107.611 108.800 0.013 0.000 2.268 43 G HA2 -0.359 3.602 3.960 0.000 0.000 0.240 43 G HA3 -0.359 3.602 3.960 0.000 0.000 0.240 43 G C 0.067 174.971 174.900 0.008 0.000 1.010 43 G CA 0.794 45.910 45.100 0.026 0.000 0.618 43 G HN 0.634 nan 8.290 nan 0.000 0.516 44 K N 1.060 121.457 120.400 -0.005 0.000 2.123 44 K HA 0.543 4.863 4.320 0.000 0.000 0.259 44 K C 0.434 177.031 176.600 -0.004 0.000 0.960 44 K CA -0.762 55.523 56.287 -0.004 0.000 0.872 44 K CB 0.810 33.308 32.500 -0.003 0.000 1.079 44 K HN 0.139 nan 8.250 nan 0.000 0.440 45 K N 4.363 124.760 120.400 -0.005 0.000 2.447 45 K HA 0.049 4.369 4.320 0.000 0.000 0.281 45 K C -0.433 176.167 176.600 0.000 0.000 1.031 45 K CA -0.085 56.198 56.287 -0.007 0.000 1.019 45 K CB 0.292 32.785 32.500 -0.012 0.000 0.918 45 K HN 0.506 nan 8.250 nan 0.000 0.476 46 I N 8.589 129.161 120.570 0.004 0.000 2.471 46 I HA 0.027 4.197 4.170 0.000 0.000 0.286 46 I C -0.853 175.262 176.117 -0.004 0.000 1.079 46 I CA -1.721 59.588 61.300 0.015 0.000 1.398 46 I CB 0.992 39.009 38.000 0.028 0.000 1.403 46 I HN 0.742 nan 8.210 nan 0.000 0.530 47 P HA -0.220 nan 4.420 nan 0.000 0.202 47 P C 0.355 177.642 177.300 -0.022 0.000 1.121 47 P CA 1.227 64.322 63.100 -0.009 0.000 0.939 47 P CB 0.156 31.855 31.700 -0.001 0.000 0.761 48 K N 0.763 121.149 120.400 -0.024 0.000 2.310 48 K HA 0.333 4.653 4.320 0.000 0.000 0.290 48 K C -1.158 175.398 176.600 -0.073 0.000 1.077 48 K CA -0.211 56.050 56.287 -0.043 0.000 0.922 48 K CB -0.420 32.059 32.500 -0.035 0.000 1.057 48 K HN -0.096 nan 8.250 nan 0.000 0.479 49 V N 5.101 124.959 119.914 -0.094 0.000 2.483 49 V HA 0.247 4.367 4.120 0.000 0.000 0.297 49 V C -0.491 175.494 176.094 -0.182 0.000 1.027 49 V CA -1.001 61.213 62.300 -0.143 0.000 0.855 49 V CB 1.658 33.416 31.823 -0.107 0.000 0.995 49 V HN 0.692 nan 8.190 nan 0.000 0.424 50 E N 3.909 123.910 120.200 -0.331 0.000 2.338 50 E HA 0.386 4.736 4.350 0.000 0.000 0.272 50 E C -0.639 175.847 176.600 -0.190 0.000 1.029 50 E CA -0.264 55.929 56.400 -0.346 0.000 0.872 50 E CB 1.546 30.776 29.700 -0.784 0.000 1.015 50 E HN 0.478 nan 8.360 nan 0.000 0.417 51 M N 1.884 121.442 119.600 -0.070 0.000 2.197 51 M HA 0.124 4.604 4.480 0.000 0.000 0.301 51 M C -0.377 175.948 176.300 0.042 0.000 0.987 51 M CA -0.357 54.942 55.300 -0.002 0.000 0.921 51 M CB 1.578 34.169 32.600 -0.016 0.000 1.569 51 M HN 0.437 nan 8.290 nan 0.000 0.431 52 S N 2.012 117.765 115.700 0.087 0.000 2.608 52 S HA 0.408 4.878 4.470 0.000 0.000 0.261 52 S C -0.291 174.339 174.600 0.050 0.000 1.314 52 S CA -0.766 57.485 58.200 0.085 0.000 0.992 52 S CB 0.485 63.758 63.200 0.121 0.000 0.935 52 S HN 0.656 nan 8.310 nan 0.000 0.564 53 D N 1.092 121.511 120.400 0.031 0.000 2.283 53 D HA 0.224 4.864 4.640 0.000 0.000 0.248 53 D C 0.444 176.741 176.300 -0.007 0.000 1.072 53 D CA -0.287 53.722 54.000 0.016 0.000 0.929 53 D CB 0.872 41.682 40.800 0.015 0.000 1.182 53 D HN 0.800 nan 8.370 nan 0.000 0.433 54 M N 0.248 119.860 119.600 0.019 0.000 2.261 54 M HA 0.119 4.599 4.480 0.000 0.000 0.350 54 M C -0.821 175.490 176.300 0.018 0.000 1.343 54 M CA 0.917 56.244 55.300 0.046 0.000 1.003 54 M CB 0.210 32.860 32.600 0.084 0.000 1.848 54 M HN 0.005 nan 8.290 nan 0.000 0.456 55 S N 3.912 119.563 115.700 -0.081 0.000 2.550 55 S HA 0.845 5.315 4.470 0.000 0.000 0.270 55 S C -1.200 173.259 174.600 -0.236 0.000 1.145 55 S CA -0.877 57.166 58.200 -0.260 0.000 0.852 55 S CB 1.532 64.381 63.200 -0.584 0.000 1.119 55 S HN 0.779 nan 8.310 nan 0.000 0.465 56 F N -0.710 119.119 119.950 -0.202 0.000 2.603 56 F HA 0.901 5.428 4.527 0.000 0.000 0.317 56 F C -0.247 175.575 175.800 0.036 0.000 1.066 56 F CA -0.835 57.014 58.000 -0.251 0.000 0.941 56 F CB 0.771 39.285 39.000 -0.811 0.000 1.291 56 F HN 0.414 nan 8.300 nan 0.000 0.472 57 S N 0.737 116.609 115.700 0.287 0.000 2.693 57 S HA 0.231 4.702 4.470 0.000 0.000 0.276 57 S C 0.922 175.516 174.600 -0.011 0.000 1.192 57 S CA -0.629 57.619 58.200 0.080 0.000 0.994 57 S CB 1.295 64.481 63.200 -0.022 0.000 1.012 57 S HN 0.822 nan 8.310 nan 0.000 0.550 58 K N 0.751 121.064 120.400 -0.145 0.000 2.520 58 K HA -0.160 4.160 4.320 0.000 0.000 0.197 58 K C 0.281 176.607 176.600 -0.456 0.000 1.044 58 K CA 1.685 57.802 56.287 -0.283 0.000 0.938 58 K CB -0.407 31.961 32.500 -0.220 0.000 0.767 58 K HN 0.612 nan 8.250 nan 0.000 0.481 59 D N -1.230 118.986 120.400 -0.307 0.000 2.368 59 D HA -0.068 4.572 4.640 0.000 0.000 0.218 59 D C -0.081 176.127 176.300 -0.154 0.000 1.112 59 D CA -0.347 53.478 54.000 -0.292 0.000 0.834 59 D CB -0.462 40.277 40.800 -0.101 0.000 0.953 59 D HN 0.545 nan 8.370 nan 0.000 0.505 60 W N 0.213 121.490 121.300 -0.039 0.000 1.131 60 W HA -0.295 4.366 4.660 0.000 0.000 0.231 60 W C 0.570 176.880 176.519 -0.349 0.000 0.958 60 W CA 0.423 57.608 57.345 -0.266 0.000 0.376 60 W CB -2.158 27.149 29.460 -0.255 0.000 1.959 60 W HN 0.164 nan 8.180 nan 0.000 1.226 61 S N 1.063 116.775 115.700 0.020 0.000 2.585 61 S HA 0.567 5.037 4.470 0.000 0.000 0.273 61 S C -0.324 174.150 174.600 -0.210 0.000 1.339 61 S CA -0.449 57.733 58.200 -0.030 0.000 1.028 61 S CB 0.853 64.064 63.200 0.019 0.000 0.906 61 S HN 0.073 nan 8.310 nan 0.000 0.528 62 F N 1.128 120.916 119.950 -0.271 0.000 2.408 62 F HA 0.642 5.169 4.527 0.000 0.000 0.325 62 F C 0.096 175.491 175.800 -0.675 0.000 1.082 62 F CA -0.687 57.026 58.000 -0.478 0.000 1.032 62 F CB 1.075 39.630 39.000 -0.741 0.000 1.259 62 F HN 0.771 nan 8.300 nan 0.000 0.503 63 Y N -0.297 119.869 120.300 -0.224 0.000 2.571 63 Y HA 0.817 5.367 4.550 0.000 0.000 0.341 63 Y C -1.865 174.155 175.900 0.200 0.000 1.076 63 Y CA -1.846 56.230 58.100 -0.041 0.000 1.029 63 Y CB 1.180 39.597 38.460 -0.071 0.000 1.308 63 Y HN 0.351 nan 8.280 nan 0.000 0.461 64 I N 3.335 124.135 120.570 0.384 0.000 2.752 64 I HA 0.348 4.518 4.170 0.000 0.000 0.295 64 I C -1.643 174.691 176.117 0.361 0.000 1.219 64 I CA -0.695 60.781 61.300 0.292 0.000 1.030 64 I CB 2.264 40.419 38.000 0.259 0.000 1.259 64 I HN 0.748 nan 8.210 nan 0.000 0.423 65 L N 5.800 127.230 121.223 0.345 0.000 2.313 65 L HA 0.862 5.202 4.340 0.000 0.000 0.283 65 L C -0.402 176.600 176.870 0.220 0.000 1.013 65 L CA -0.012 55.044 54.840 0.360 0.000 0.816 65 L CB 1.367 43.616 42.059 0.316 0.000 1.236 65 L HN 0.694 nan 8.230 nan 0.000 0.419 66 A N 4.800 127.715 122.820 0.159 0.000 2.350 66 A HA 0.839 5.159 4.320 0.000 0.000 0.324 66 A C -1.059 176.563 177.584 0.063 0.000 1.118 66 A CA -0.412 51.667 52.037 0.071 0.000 0.783 66 A CB 0.690 19.694 19.000 0.006 0.000 1.236 66 A HN 0.977 nan 8.150 nan 0.000 0.457 67 H N -0.462 118.555 119.070 -0.088 0.000 2.990 67 H HA 0.861 5.417 4.556 0.000 0.000 0.343 67 H C -1.538 173.714 175.328 -0.127 0.000 1.270 67 H CA -0.184 55.775 56.048 -0.149 0.000 1.118 67 H CB 1.606 31.279 29.762 -0.149 0.000 1.861 67 H HN 0.773 nan 8.280 nan 0.000 0.544 68 T N 0.184 114.674 114.554 -0.107 0.000 2.886 68 T HA 0.168 4.519 4.350 0.000 0.000 0.330 68 T C -1.455 173.243 174.700 -0.003 0.000 1.488 68 T CA -0.752 61.275 62.100 -0.121 0.000 1.054 68 T CB 1.536 70.325 68.868 -0.131 0.000 1.348 68 T HN 0.621 nan 8.240 nan 0.000 0.489 69 E N 2.446 122.668 120.200 0.036 0.000 2.384 69 E HA 0.444 4.794 4.350 0.000 0.000 0.266 69 E C -0.571 176.122 176.600 0.155 0.000 1.012 69 E CA 0.168 56.622 56.400 0.090 0.000 0.901 69 E CB 0.526 30.259 29.700 0.054 0.000 0.967 69 E HN 0.513 nan 8.360 nan 0.000 0.435 70 F N -1.236 118.630 119.950 -0.140 0.000 2.688 70 F HA 0.345 4.872 4.527 0.000 0.000 0.308 70 F C -1.502 174.197 175.800 -0.168 0.000 1.117 70 F CA -0.933 56.951 58.000 -0.195 0.000 0.976 70 F CB 1.321 40.053 39.000 -0.447 0.000 1.291 70 F HN 0.045 nan 8.300 nan 0.000 0.439 71 T N 5.380 119.660 114.554 -0.456 0.000 2.864 71 T HA 0.450 4.801 4.350 0.000 0.000 0.310 71 T C -2.847 171.611 174.700 -0.405 0.000 1.040 71 T CA -1.172 60.633 62.100 -0.493 0.000 0.977 71 T CB 1.317 70.076 68.868 -0.182 0.000 0.976 71 T HN 0.493 nan 8.240 nan 0.000 0.459 72 P HA 0.218 nan 4.420 nan 0.000 0.271 72 P C -0.237 177.114 177.300 0.085 0.000 1.216 72 P CA -0.176 62.879 63.100 -0.075 0.000 0.776 72 P CB 0.662 32.379 31.700 0.029 0.000 0.881 73 T N -1.693 112.990 114.554 0.216 0.000 2.930 73 T HA 0.274 4.624 4.350 0.000 0.000 0.290 73 T C 1.236 176.045 174.700 0.181 0.000 1.052 73 T CA -0.723 61.468 62.100 0.152 0.000 1.017 73 T CB 1.474 70.422 68.868 0.133 0.000 1.137 73 T HN 0.398 nan 8.240 nan 0.000 0.511 74 E N 0.453 120.725 120.200 0.120 0.000 2.268 74 E HA -0.081 4.269 4.350 0.000 0.000 0.195 74 E C 1.418 178.080 176.600 0.104 0.000 0.995 74 E CA 1.040 57.503 56.400 0.106 0.000 0.836 74 E CB -0.776 28.962 29.700 0.065 0.000 0.763 74 E HN 0.641 nan 8.360 nan 0.000 0.491 75 T N 1.055 115.669 114.554 0.100 0.000 2.953 75 T HA -0.024 4.326 4.350 0.000 0.000 0.247 75 T C 0.249 175.000 174.700 0.086 0.000 1.029 75 T CA 0.167 62.313 62.100 0.076 0.000 1.144 75 T CB -0.096 68.802 68.868 0.050 0.000 0.870 75 T HN 0.130 nan 8.240 nan 0.000 0.446 76 D N 3.019 123.484 120.400 0.108 0.000 2.525 76 D HA 0.081 4.721 4.640 0.000 0.000 0.235 76 D C 0.317 176.664 176.300 0.078 0.000 1.137 76 D CA 0.661 54.684 54.000 0.038 0.000 0.868 76 D CB 0.751 41.572 40.800 0.035 0.000 1.180 76 D HN 0.387 nan 8.370 nan 0.000 0.465 77 T N -0.227 114.293 114.554 -0.057 0.000 2.807 77 T HA 0.556 4.906 4.350 0.000 0.000 0.279 77 T C -0.613 174.061 174.700 -0.044 0.000 0.993 77 T CA -0.807 61.355 62.100 0.102 0.000 0.970 77 T CB 0.692 69.620 68.868 0.099 0.000 0.950 77 T HN 0.152 nan 8.240 nan 0.000 0.441 78 Y N 1.037 121.554 120.300 0.363 0.000 2.528 78 Y HA 0.801 5.351 4.550 0.000 0.000 0.335 78 Y C 0.464 176.500 175.900 0.227 0.000 1.093 78 Y CA -0.786 57.449 58.100 0.225 0.000 1.134 78 Y CB 2.163 40.658 38.460 0.060 0.000 1.253 78 Y HN 1.185 nan 8.280 nan 0.000 0.478 79 A N 0.277 123.211 122.820 0.191 0.000 2.608 79 A HA 0.621 4.942 4.320 0.000 0.000 0.292 79 A C -1.945 175.601 177.584 -0.063 0.000 1.066 79 A CA -0.739 51.287 52.037 -0.018 0.000 0.676 79 A CB 1.014 19.808 19.000 -0.343 0.000 1.277 79 A HN 0.821 nan 8.150 nan 0.000 0.413 80 c N 0.995 119.533 118.600 -0.105 0.000 2.379 80 c HA 0.842 5.412 4.570 0.000 0.000 0.323 80 c C -0.006 174.018 174.090 -0.110 0.000 1.262 80 c CA -0.449 55.830 56.329 -0.084 0.000 1.581 80 c CB 0.465 42.947 42.510 -0.047 0.000 2.221 80 c HN 0.894 nan 8.230 nan 0.000 0.497 81 R N 4.920 125.364 120.500 -0.094 0.000 2.393 81 R HA 0.737 5.077 4.340 0.000 0.000 0.315 81 R C -1.631 174.621 176.300 -0.080 0.000 0.952 81 R CA -0.316 55.730 56.100 -0.090 0.000 0.842 81 R CB 1.273 31.526 30.300 -0.079 0.000 1.163 81 R HN 0.648 nan 8.270 nan 0.000 0.450 82 V N 4.657 124.524 119.914 -0.078 0.000 2.513 82 V HA 0.392 4.513 4.120 0.000 0.000 0.299 82 V C -0.387 175.666 176.094 -0.068 0.000 1.035 82 V CA -0.722 61.522 62.300 -0.094 0.000 0.889 82 V CB 1.779 33.532 31.823 -0.117 0.000 0.988 82 V HN 0.690 nan 8.190 nan 0.000 0.440 83 K N 4.142 124.498 120.400 -0.074 0.000 2.413 83 K HA 0.505 4.825 4.320 0.000 0.000 0.257 83 K C -1.298 175.295 176.600 -0.011 0.000 0.946 83 K CA -0.569 55.697 56.287 -0.034 0.000 0.823 83 K CB 1.089 33.568 32.500 -0.036 0.000 1.109 83 K HN 0.946 nan 8.250 nan 0.000 0.427 84 H N 3.189 122.207 119.070 -0.085 0.000 2.930 84 H HA 0.127 4.684 4.556 0.000 0.000 0.371 84 H C -0.241 175.089 175.328 0.003 0.000 1.169 84 H CA -0.465 55.539 56.048 -0.073 0.000 1.157 84 H CB 2.122 31.810 29.762 -0.123 0.000 1.789 84 H HN 0.767 nan 8.280 nan 0.000 0.547 85 D N 1.702 121.753 120.400 -0.582 0.000 2.271 85 D HA -0.160 4.480 4.640 0.000 0.000 0.207 85 D C 1.711 177.936 176.300 -0.125 0.000 0.983 85 D CA 1.730 55.549 54.000 -0.303 0.000 0.878 85 D CB 0.156 40.773 40.800 -0.305 0.000 0.920 85 D HN 0.544 nan 8.370 nan 0.000 0.479 86 S N -0.859 114.849 115.700 0.013 0.000 2.562 86 S HA 0.027 4.497 4.470 0.000 0.000 0.221 86 S C 0.870 175.550 174.600 0.134 0.000 0.975 86 S CA -0.098 58.216 58.200 0.190 0.000 0.918 86 S CB 0.020 63.458 63.200 0.395 0.000 0.772 86 S HN 0.068 nan 8.310 nan 0.000 0.531 87 M N 0.840 120.501 119.600 0.103 0.000 2.321 87 M HA 0.598 5.078 4.480 0.000 0.000 0.315 87 M C 1.035 177.355 176.300 0.034 0.000 1.052 87 M CA -0.426 54.914 55.300 0.067 0.000 0.936 87 M CB 2.054 34.695 32.600 0.067 0.000 1.639 87 M HN 0.087 nan 8.290 nan 0.000 0.433 88 A N 1.865 124.701 122.820 0.027 0.000 1.908 88 A HA -0.020 4.300 4.320 0.000 0.000 0.218 88 A C 0.817 178.408 177.584 0.012 0.000 1.181 88 A CA 1.517 53.564 52.037 0.016 0.000 0.627 88 A CB 0.006 19.015 19.000 0.015 0.000 0.818 88 A HN 0.760 nan 8.150 nan 0.000 0.445 89 E N -1.133 119.076 120.200 0.015 0.000 2.281 89 E HA 0.504 4.855 4.350 0.000 0.000 0.262 89 E C -2.880 173.725 176.600 0.009 0.000 0.933 89 E CA -2.420 53.986 56.400 0.010 0.000 0.809 89 E CB 0.695 30.402 29.700 0.011 0.000 1.242 89 E HN 0.022 nan 8.360 nan 0.000 0.418 90 P HA 0.230 nan 4.420 nan 0.000 0.280 90 P C -0.634 176.659 177.300 -0.012 0.000 1.244 90 P CA -0.280 62.814 63.100 -0.009 0.000 0.784 90 P CB 0.710 32.399 31.700 -0.019 0.000 0.913 91 K N 1.539 121.929 120.400 -0.018 0.000 2.143 91 K HA 0.479 4.800 4.320 0.000 0.000 0.272 91 K C -0.722 175.847 176.600 -0.051 0.000 1.001 91 K CA -0.263 56.012 56.287 -0.020 0.000 0.915 91 K CB 0.541 33.035 32.500 -0.010 0.000 1.047 91 K HN 0.335 nan 8.250 nan 0.000 0.458 92 T N 2.826 117.338 114.554 -0.070 0.000 2.812 92 T HA 0.306 4.656 4.350 0.000 0.000 0.282 92 T C -1.479 173.100 174.700 -0.202 0.000 0.990 92 T CA -0.722 61.280 62.100 -0.164 0.000 0.960 92 T CB 1.306 70.052 68.868 -0.204 0.000 0.948 92 T HN 0.432 nan 8.240 nan 0.000 0.438 93 V N 4.610 124.395 119.914 -0.216 0.000 2.540 93 V HA 0.686 4.807 4.120 0.000 0.000 0.302 93 V C -1.569 174.404 176.094 -0.202 0.000 1.035 93 V CA -0.752 61.473 62.300 -0.125 0.000 0.873 93 V CB 0.956 32.785 31.823 0.011 0.000 0.992 93 V HN 0.811 nan 8.190 nan 0.000 0.428 94 Y N 4.278 124.640 120.300 0.104 0.000 2.307 94 Y HA 0.417 4.967 4.550 0.000 0.000 0.324 94 Y C 0.039 176.064 175.900 0.208 0.000 1.238 94 Y CA 0.141 58.328 58.100 0.145 0.000 1.280 94 Y CB 0.926 39.448 38.460 0.103 0.000 1.248 94 Y HN 0.876 nan 8.280 nan 0.000 0.508 95 W N 4.278 125.715 121.300 0.227 0.000 2.266 95 W HA 0.207 4.867 4.660 0.000 0.000 0.317 95 W C -0.746 175.885 176.519 0.186 0.000 1.310 95 W CA -0.845 56.599 57.345 0.166 0.000 1.207 95 W CB 0.553 30.091 29.460 0.131 0.000 1.199 95 W HN 0.396 nan 8.180 nan 0.000 0.544 96 D N 6.211 126.383 120.400 -0.380 0.000 2.461 96 D HA 0.106 4.747 4.640 0.000 0.000 0.240 96 D C 1.440 177.204 176.300 -0.892 0.000 1.094 96 D CA -0.440 53.271 54.000 -0.482 0.000 0.868 96 D CB 0.948 41.651 40.800 -0.162 0.000 1.062 96 D HN 0.705 nan 8.370 nan 0.000 0.530 97 R N 2.370 122.057 120.500 -1.356 0.000 2.211 97 R HA -0.147 4.193 4.340 0.000 0.000 0.240 97 R C 0.185 176.326 176.300 -0.266 0.000 1.144 97 R CA 1.292 56.782 56.100 -1.017 0.000 0.992 97 R CB -0.076 29.733 30.300 -0.817 0.000 0.869 97 R HN 0.128 nan 8.270 nan 0.000 0.462 98 D N -0.171 120.095 120.400 -0.224 0.000 2.328 98 D HA 0.187 4.828 4.640 0.000 0.000 0.226 98 D C 0.197 176.477 176.300 -0.034 0.000 1.066 98 D CA 0.621 54.571 54.000 -0.083 0.000 0.861 98 D CB 0.314 41.068 40.800 -0.077 0.000 0.912 98 D HN 0.262 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.584 119.600 -0.026 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.316 55.300 0.026 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