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 3kbf_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNRAVAVLRG ETVTGTIWIT QKSENDQAVI EGEIKGLTPG LHGFHVHQYG DATA SEQUENCE DSTNGcISAG PHFNPFGKTH GGPKSEIRHV GDLGNVEAGA DGVAKIKLTD DATA SEQUENCE TLVTLYGPNT VVGRSMVVHA GQDDLGEGVG DKAEESKKTG NAGARAAcGV DATA SEQUENCE IALAAP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.683 174.600 0.139 0.000 1.055 1 S CA 0.000 58.306 58.200 0.176 0.000 1.107 1 S CB 0.000 63.265 63.200 0.109 0.000 0.593 2 N N 0.194 118.968 118.700 0.124 0.000 2.292 2 N HA 0.753 5.506 4.740 0.021 0.000 0.303 2 N C -1.002 174.529 175.510 0.036 0.000 1.140 2 N CA -0.662 52.373 53.050 -0.025 0.000 0.788 2 N CB 1.998 40.296 38.487 -0.316 0.000 1.361 2 N HN 0.771 nan 8.380 nan 0.000 0.489 3 R N 0.371 120.893 120.500 0.037 0.000 2.651 3 R HA 0.863 5.216 4.340 0.021 0.000 0.278 3 R C -1.749 174.617 176.300 0.110 0.000 1.010 3 R CA -0.649 55.520 56.100 0.115 0.000 0.896 3 R CB 1.538 31.929 30.300 0.153 0.000 1.211 3 R HN 0.654 nan 8.270 nan 0.000 0.456 4 A N 2.302 125.209 122.820 0.144 0.000 2.566 4 A HA 0.772 5.105 4.320 0.021 0.000 0.292 4 A C -1.725 175.857 177.584 -0.003 0.000 1.112 4 A CA -0.652 51.416 52.037 0.052 0.000 0.707 4 A CB 2.266 21.262 19.000 -0.007 0.000 1.302 4 A HN 0.501 nan 8.150 nan 0.000 0.409 5 V N -0.176 119.612 119.914 -0.209 0.000 2.888 5 V HA 0.798 4.931 4.120 0.021 0.000 0.309 5 V C -0.757 175.124 176.094 -0.356 0.000 1.114 5 V CA 0.168 62.149 62.300 -0.532 0.000 0.940 5 V CB 1.852 32.942 31.823 -1.222 0.000 1.021 5 V HN 2.032 nan 8.190 nan 0.000 0.426 6 A N 5.570 128.196 122.820 -0.323 0.000 2.304 6 A HA 0.783 5.116 4.320 0.021 0.000 0.314 6 A C -0.937 176.523 177.584 -0.206 0.000 1.187 6 A CA -0.491 51.426 52.037 -0.199 0.000 0.810 6 A CB 1.550 20.486 19.000 -0.106 0.000 1.183 6 A HN 1.041 nan 8.150 nan 0.000 0.487 7 V N 4.748 124.558 119.914 -0.173 0.000 2.353 7 V HA 0.195 4.327 4.120 0.021 0.000 0.264 7 V C 0.059 176.100 176.094 -0.089 0.000 1.049 7 V CA -0.075 62.144 62.300 -0.135 0.000 0.896 7 V CB 0.540 32.289 31.823 -0.122 0.000 1.025 7 V HN 0.733 nan 8.190 nan 0.000 0.475 8 L N 6.684 127.865 121.223 -0.070 0.000 2.319 8 L HA 0.525 4.878 4.340 0.021 0.000 0.280 8 L C 0.454 177.293 176.870 -0.053 0.000 1.099 8 L CA -0.093 54.717 54.840 -0.051 0.000 0.828 8 L CB 0.402 42.442 42.059 -0.032 0.000 1.150 8 L HN 0.545 nan 8.230 nan 0.000 0.442 9 R N 2.096 122.564 120.500 -0.052 0.000 2.670 9 R HA 0.831 5.184 4.340 0.021 0.000 0.289 9 R C -0.239 176.032 176.300 -0.049 0.000 0.965 9 R CA -0.707 55.364 56.100 -0.048 0.000 0.899 9 R CB 2.349 32.622 30.300 -0.045 0.000 1.173 9 R HN 0.813 nan 8.270 nan 0.000 0.456 10 G N 0.375 109.148 108.800 -0.045 0.000 2.608 10 G HA2 0.100 4.073 3.960 0.021 0.000 0.291 10 G HA3 0.100 4.073 3.960 0.021 0.000 0.291 10 G C -0.228 174.650 174.900 -0.036 0.000 1.425 10 G CA -0.512 44.561 45.100 -0.044 0.000 0.787 10 G HN 0.536 nan 8.290 nan 0.000 0.484 11 E N -0.842 119.339 120.200 -0.031 0.000 2.110 11 E HA -0.057 4.306 4.350 0.021 0.000 0.193 11 E C 1.832 178.418 176.600 -0.024 0.000 0.988 11 E CA 2.664 59.049 56.400 -0.024 0.000 0.804 11 E CB 0.203 29.892 29.700 -0.018 0.000 0.745 11 E HN 0.437 nan 8.360 nan 0.000 0.458 12 T N -1.673 112.864 114.554 -0.028 0.000 3.029 12 T HA 0.259 4.622 4.350 0.021 0.000 0.256 12 T C -0.639 174.037 174.700 -0.040 0.000 0.914 12 T CA 0.011 62.094 62.100 -0.028 0.000 0.880 12 T CB 0.399 69.255 68.868 -0.020 0.000 1.246 12 T HN -0.070 nan 8.240 nan 0.000 0.523 13 V N 3.367 123.251 119.914 -0.050 0.000 2.472 13 V HA 0.705 4.838 4.120 0.021 0.000 0.290 13 V C 0.308 176.365 176.094 -0.062 0.000 1.037 13 V CA -0.332 61.927 62.300 -0.068 0.000 0.908 13 V CB 1.397 33.166 31.823 -0.090 0.000 0.985 13 V HN 0.635 nan 8.190 nan 0.000 0.454 14 T N 1.038 115.554 114.554 -0.063 0.000 2.841 14 T HA 0.956 5.319 4.350 0.021 0.000 0.296 14 T C -0.300 174.364 174.700 -0.060 0.000 1.166 14 T CA -0.212 61.855 62.100 -0.055 0.000 1.007 14 T CB 2.192 71.034 68.868 -0.044 0.000 1.253 14 T HN 1.362 nan 8.240 nan 0.000 0.511 15 G N -0.378 108.389 108.800 -0.055 0.000 2.349 15 G HA2 0.541 4.514 3.960 0.021 0.000 0.294 15 G HA3 0.541 4.514 3.960 0.021 0.000 0.294 15 G C -1.571 173.293 174.900 -0.059 0.000 1.380 15 G CA -0.644 44.423 45.100 -0.055 0.000 0.811 15 G HN 0.909 nan 8.290 nan 0.000 0.519 16 T N 0.915 115.435 114.554 -0.056 0.000 2.928 16 T HA 0.600 4.963 4.350 0.021 0.000 0.296 16 T C -0.784 173.862 174.700 -0.090 0.000 1.000 16 T CA -0.412 61.623 62.100 -0.108 0.000 0.989 16 T CB 1.284 70.102 68.868 -0.083 0.000 1.005 16 T HN 0.485 nan 8.240 nan 0.000 0.442 17 I N 2.558 123.031 120.570 -0.161 0.000 2.466 17 I HA 0.422 4.605 4.170 0.021 0.000 0.289 17 I C -1.046 174.969 176.117 -0.170 0.000 1.026 17 I CA -1.028 60.248 61.300 -0.041 0.000 1.078 17 I CB 1.674 39.738 38.000 0.107 0.000 1.249 17 I HN 0.700 nan 8.210 nan 0.000 0.429 18 W N 6.564 127.895 121.300 0.052 0.000 2.496 18 W HA 0.638 5.308 4.660 0.018 0.000 0.327 18 W C -0.099 176.450 176.519 0.051 0.000 1.086 18 W CA -0.370 56.999 57.345 0.040 0.000 1.222 18 W CB 1.365 30.842 29.460 0.029 0.000 1.304 18 W HN 0.203 nan 8.180 nan 0.000 0.547 19 I N 3.215 123.953 120.570 0.280 0.000 2.436 19 I HA 0.416 4.598 4.170 0.021 0.000 0.289 19 I C -0.032 176.202 176.117 0.195 0.000 1.010 19 I CA -0.796 60.620 61.300 0.193 0.000 1.098 19 I CB 1.641 39.710 38.000 0.115 0.000 1.266 19 I HN 0.344 nan 8.210 nan 0.000 0.434 20 T N 2.351 117.002 114.554 0.161 0.000 2.887 20 T HA 0.618 4.981 4.350 0.021 0.000 0.288 20 T C -0.838 173.939 174.700 0.128 0.000 1.021 20 T CA -0.794 61.385 62.100 0.131 0.000 1.000 20 T CB 2.426 71.351 68.868 0.095 0.000 1.034 20 T HN 0.651 nan 8.240 nan 0.000 0.467 21 Q N 0.932 120.821 119.800 0.148 0.000 2.280 21 Q HA 0.333 4.686 4.340 0.021 0.000 0.259 21 Q C 0.219 176.345 176.000 0.210 0.000 0.964 21 Q CA -0.717 55.201 55.803 0.191 0.000 0.844 21 Q CB 1.827 30.736 28.738 0.284 0.000 1.334 21 Q HN 0.804 nan 8.270 nan 0.000 0.423 22 K N 0.576 121.052 120.400 0.126 0.000 2.148 22 K HA -0.009 4.324 4.320 0.021 0.000 0.204 22 K C 0.508 177.154 176.600 0.077 0.000 1.050 22 K CA 1.329 57.670 56.287 0.091 0.000 0.942 22 K CB 0.211 32.736 32.500 0.043 0.000 0.724 22 K HN 0.653 nan 8.250 nan 0.000 0.446 23 S N -1.311 114.380 115.700 -0.016 0.000 2.636 23 S HA 0.040 4.523 4.470 0.021 0.000 0.266 23 S C 0.368 174.556 174.600 -0.686 0.000 1.147 23 S CA -0.826 57.186 58.200 -0.313 0.000 0.815 23 S CB 1.231 64.315 63.200 -0.194 0.000 1.119 23 S HN 0.268 nan 8.310 nan 0.000 0.470 24 E N 0.734 120.253 120.200 -1.135 0.000 2.333 24 E HA -0.126 4.236 4.350 0.021 0.000 0.198 24 E C 0.820 177.251 176.600 -0.281 0.000 1.007 24 E CA 1.470 57.381 56.400 -0.815 0.000 0.845 24 E CB -0.795 28.567 29.700 -0.563 0.000 0.766 24 E HN 0.686 nan 8.360 nan 0.000 0.507 25 N N 0.281 118.849 118.700 -0.222 0.000 2.336 25 N HA 0.052 4.804 4.740 0.021 0.000 0.189 25 N C -0.778 174.696 175.510 -0.060 0.000 1.113 25 N CA -0.020 52.967 53.050 -0.104 0.000 0.858 25 N CB 0.425 38.861 38.487 -0.086 0.000 0.970 25 N HN 0.130 nan 8.380 nan 0.000 0.471 26 D N 0.341 120.705 120.400 -0.060 0.000 2.268 26 D HA 0.166 4.819 4.640 0.021 0.000 0.249 26 D C -0.239 176.077 176.300 0.028 0.000 1.008 26 D CA -0.442 53.553 54.000 -0.009 0.000 0.939 26 D CB 1.118 41.919 40.800 0.002 0.000 1.170 26 D HN -0.047 nan 8.370 nan 0.000 0.468 27 Q N 0.490 120.313 119.800 0.039 0.000 2.421 27 Q HA 0.395 4.748 4.340 0.021 0.000 0.255 27 Q C -0.465 175.584 176.000 0.082 0.000 1.013 27 Q CA -0.414 55.424 55.803 0.059 0.000 0.895 27 Q CB 0.896 29.664 28.738 0.050 0.000 1.271 27 Q HN 0.502 nan 8.270 nan 0.000 0.460 28 A N 2.005 124.883 122.820 0.098 0.000 2.401 28 A HA 0.356 4.689 4.320 0.021 0.000 0.259 28 A C -0.334 177.310 177.584 0.099 0.000 1.103 28 A CA -0.481 51.622 52.037 0.111 0.000 0.789 28 A CB 0.499 19.568 19.000 0.116 0.000 1.035 28 A HN 0.473 nan 8.150 nan 0.000 0.491 29 V N 4.298 124.273 119.914 0.103 0.000 2.370 29 V HA 0.348 4.481 4.120 0.021 0.000 0.283 29 V C -0.159 176.009 176.094 0.124 0.000 1.023 29 V CA -0.042 62.318 62.300 0.099 0.000 0.857 29 V CB 0.944 32.816 31.823 0.082 0.000 0.985 29 V HN 0.690 nan 8.190 nan 0.000 0.443 30 I N 5.896 126.545 120.570 0.132 0.000 2.382 30 I HA 0.550 4.733 4.170 0.021 0.000 0.286 30 I C -0.142 176.074 176.117 0.165 0.000 1.002 30 I CA -0.228 61.172 61.300 0.167 0.000 1.135 30 I CB 1.384 39.495 38.000 0.184 0.000 1.288 30 I HN 0.786 nan 8.210 nan 0.000 0.448 31 E N 5.236 125.548 120.200 0.188 0.000 2.366 31 E HA 0.865 5.228 4.350 0.021 0.000 0.278 31 E C -0.728 175.990 176.600 0.197 0.000 0.923 31 E CA -0.973 55.521 56.400 0.157 0.000 0.761 31 E CB 3.013 32.786 29.700 0.122 0.000 1.231 31 E HN 0.679 nan 8.360 nan 0.000 0.443 32 G N 1.355 110.231 108.800 0.126 0.000 2.360 32 G HA2 0.285 4.258 3.960 0.021 0.000 0.276 32 G HA3 0.285 4.258 3.960 0.021 0.000 0.276 32 G C -1.610 173.309 174.900 0.032 0.000 1.256 32 G CA -0.735 44.441 45.100 0.126 0.000 0.890 32 G HN 0.509 nan 8.290 nan 0.000 0.486 33 E N -0.786 119.416 120.200 0.004 0.000 2.343 33 E HA 0.577 4.940 4.350 0.021 0.000 0.278 33 E C -1.284 175.272 176.600 -0.073 0.000 0.910 33 E CA -0.636 55.741 56.400 -0.039 0.000 0.757 33 E CB 2.839 32.533 29.700 -0.010 0.000 1.218 33 E HN 0.434 nan 8.360 nan 0.000 0.435 34 I N 2.567 123.070 120.570 -0.112 0.000 2.498 34 I HA 0.352 4.535 4.170 0.021 0.000 0.290 34 I C -0.400 175.652 176.117 -0.108 0.000 1.032 34 I CA -0.777 60.447 61.300 -0.125 0.000 1.073 34 I CB 1.787 39.671 38.000 -0.193 0.000 1.251 34 I HN 0.408 nan 8.210 nan 0.000 0.426 35 K N 3.112 123.459 120.400 -0.090 0.000 2.352 35 K HA 0.837 5.169 4.320 0.021 0.000 0.240 35 K C 0.539 177.089 176.600 -0.083 0.000 1.017 35 K CA -0.382 55.859 56.287 -0.076 0.000 0.851 35 K CB 1.988 34.458 32.500 -0.049 0.000 1.261 35 K HN 0.723 nan 8.250 nan 0.000 0.451 36 G N 0.269 109.028 108.800 -0.070 0.000 2.159 36 G HA2 -0.223 3.750 3.960 0.021 0.000 0.256 36 G HA3 -0.223 3.750 3.960 0.021 0.000 0.256 36 G C -0.227 174.622 174.900 -0.085 0.000 0.977 36 G CA 0.251 45.313 45.100 -0.063 0.000 0.652 36 G HN 0.374 nan 8.290 nan 0.000 0.531 37 L N 1.611 122.755 121.223 -0.131 0.000 2.418 37 L HA 0.528 4.881 4.340 0.021 0.000 0.265 37 L C 1.569 178.407 176.870 -0.052 0.000 1.143 37 L CA -0.203 54.510 54.840 -0.212 0.000 0.809 37 L CB 0.953 42.747 42.059 -0.442 0.000 1.124 37 L HN 0.354 nan 8.230 nan 0.000 0.456 38 T N 0.032 114.626 114.554 0.067 0.000 2.930 38 T HA 0.220 4.582 4.350 0.021 0.000 0.306 38 T C -2.423 172.409 174.700 0.221 0.000 1.045 38 T CA -1.458 60.734 62.100 0.153 0.000 1.134 38 T CB 0.466 69.441 68.868 0.178 0.000 0.961 38 T HN 0.253 nan 8.240 nan 0.000 0.545 39 P HA 0.437 nan 4.420 nan 0.000 0.265 39 P C 0.777 178.135 177.300 0.097 0.000 1.193 39 P CA 1.006 64.163 63.100 0.095 0.000 0.765 39 P CB 0.216 31.945 31.700 0.049 0.000 0.823 40 G N 1.291 110.143 108.800 0.086 0.000 2.331 40 G HA2 0.054 4.027 3.960 0.021 0.000 0.479 40 G HA3 0.054 4.027 3.960 0.021 0.000 0.479 40 G C -1.954 172.956 174.900 0.016 0.000 1.262 40 G CA -0.978 44.133 45.100 0.018 0.000 1.029 40 G HN 0.428 nan 8.290 nan 0.000 0.487 41 L N 1.680 122.842 121.223 -0.102 0.000 2.312 41 L HA 0.661 5.013 4.340 0.021 0.000 0.281 41 L C 0.267 176.973 176.870 -0.273 0.000 1.070 41 L CA -0.444 54.350 54.840 -0.076 0.000 0.805 41 L CB 1.289 43.325 42.059 -0.037 0.000 1.174 41 L HN 0.611 nan 8.230 nan 0.000 0.434 42 H N 1.397 120.488 119.070 0.035 0.000 2.667 42 H HA 0.388 4.944 4.556 -0.000 0.000 0.353 42 H C 0.006 175.384 175.328 0.083 0.000 1.072 42 H CA -0.755 55.331 56.048 0.063 0.000 1.214 42 H CB 1.977 31.763 29.762 0.041 0.000 1.600 42 H HN 0.746 nan 8.280 nan 0.000 0.527 43 G N 1.618 110.540 108.800 0.203 0.000 2.491 43 G HA2 0.220 4.193 3.960 0.021 0.000 0.238 43 G HA3 0.220 4.193 3.960 0.021 0.000 0.238 43 G C -1.036 173.912 174.900 0.079 0.000 1.277 43 G CA 0.166 45.319 45.100 0.088 0.000 0.851 43 G HN 0.369 nan 8.290 nan 0.000 0.573 44 F N 2.100 121.758 119.950 -0.487 0.000 2.653 44 F HA 0.525 5.072 4.527 0.033 0.000 0.327 44 F C -0.723 174.777 175.800 -0.500 0.000 1.195 44 F CA -1.065 56.732 58.000 -0.338 0.000 0.993 44 F CB 1.235 40.173 39.000 -0.103 0.000 1.259 44 F HN 0.655 nan 8.300 nan 0.000 0.478 45 H N 2.855 121.805 119.070 -0.200 0.000 2.980 45 H HA 0.664 5.236 4.556 0.026 0.000 0.367 45 H C -1.305 173.892 175.328 -0.219 0.000 1.206 45 H CA -1.355 54.532 56.048 -0.267 0.000 1.126 45 H CB 1.960 31.489 29.762 -0.388 0.000 1.838 45 H HN 0.289 nan 8.280 nan 0.000 0.552 46 V N 2.716 122.605 119.914 -0.042 0.000 2.432 46 V HA 0.110 4.243 4.120 0.021 0.000 0.271 46 V C 0.243 176.401 176.094 0.106 0.000 1.046 46 V CA -0.251 62.058 62.300 0.016 0.000 0.945 46 V CB 0.064 31.890 31.823 0.005 0.000 0.992 46 V HN 0.706 nan 8.190 nan 0.000 0.471 47 H N 2.767 121.833 119.070 -0.006 0.000 2.517 47 H HA 0.218 4.786 4.556 0.019 0.000 0.346 47 H C 0.691 175.975 175.328 -0.073 0.000 1.222 47 H CA -0.516 55.551 56.048 0.032 0.000 1.314 47 H CB 2.032 31.834 29.762 0.067 0.000 1.609 47 H HN 0.637 nan 8.280 nan 0.000 0.571 48 Q N 1.134 120.922 119.800 -0.021 0.000 2.084 48 Q HA -0.095 4.258 4.340 0.021 0.000 0.202 48 Q C -0.453 175.244 176.000 -0.504 0.000 0.978 48 Q CA 1.548 57.156 55.803 -0.324 0.000 0.844 48 Q CB 0.311 28.719 28.738 -0.551 0.000 0.898 48 Q HN 0.480 nan 8.270 nan 0.000 0.426 49 Y N -2.523 117.784 120.300 0.011 0.000 2.509 49 Y HA 0.457 5.020 4.550 0.022 0.000 0.341 49 Y C 0.945 176.823 175.900 -0.037 0.000 1.038 49 Y CA -0.766 57.318 58.100 -0.027 0.000 1.089 49 Y CB 1.883 40.339 38.460 -0.006 0.000 1.241 49 Y HN -0.049 nan 8.280 nan 0.000 0.468 50 G N -0.238 108.634 108.800 0.119 0.000 2.986 50 G HA2 -0.103 3.870 3.960 0.021 0.000 0.213 50 G HA3 -0.103 3.870 3.960 0.021 0.000 0.213 50 G C -0.114 174.799 174.900 0.023 0.000 1.156 50 G CA -0.110 45.009 45.100 0.032 0.000 0.763 50 G HN 0.604 nan 8.290 nan 0.000 0.547 51 D N 1.532 121.956 120.400 0.041 0.000 2.570 51 D HA 0.030 4.683 4.640 0.021 0.000 0.243 51 D C 1.344 177.638 176.300 -0.009 0.000 1.171 51 D CA 0.516 54.512 54.000 -0.006 0.000 0.879 51 D CB 0.703 41.476 40.800 -0.046 0.000 1.143 51 D HN 0.176 nan 8.370 nan 0.000 0.511 52 S N 0.723 116.410 115.700 -0.023 0.000 2.663 52 S HA 0.003 4.486 4.470 0.021 0.000 0.243 52 S C 1.492 176.075 174.600 -0.028 0.000 1.009 52 S CA 0.146 58.330 58.200 -0.027 0.000 0.988 52 S CB -0.094 63.087 63.200 -0.032 0.000 0.896 52 S HN 0.477 nan 8.310 nan 0.000 0.502 53 T N -0.830 113.707 114.554 -0.030 0.000 3.007 53 T HA 0.023 4.386 4.350 0.021 0.000 0.270 53 T C 0.973 175.658 174.700 -0.026 0.000 1.107 53 T CA 1.183 63.266 62.100 -0.029 0.000 1.118 53 T CB -0.530 68.318 68.868 -0.033 0.000 0.889 53 T HN 0.396 nan 8.240 nan 0.000 0.506 54 N N 1.019 119.705 118.700 -0.024 0.000 2.598 54 N HA 0.384 5.137 4.740 0.021 0.000 0.309 54 N C 0.919 176.418 175.510 -0.019 0.000 1.645 54 N CA 0.509 53.548 53.050 -0.019 0.000 0.936 54 N CB 0.116 38.593 38.487 -0.016 0.000 1.323 54 N HN 0.568 nan 8.380 nan 0.000 0.497 55 G N 0.500 109.286 108.800 -0.024 0.000 2.596 55 G HA2 -0.370 3.603 3.960 0.021 0.000 0.295 55 G HA3 -0.370 3.603 3.960 0.021 0.000 0.295 55 G C 1.012 175.890 174.900 -0.037 0.000 1.240 55 G CA 0.351 45.432 45.100 -0.031 0.000 0.985 55 G HN 0.434 nan 8.290 nan 0.000 0.555 56 c N 0.933 119.503 118.600 -0.049 0.000 2.562 56 c HA 0.301 4.883 4.570 0.021 0.000 0.266 56 c C 2.935 176.996 174.090 -0.048 0.000 1.382 56 c CA 0.727 57.012 56.329 -0.074 0.000 1.742 56 c CB -1.706 40.733 42.510 -0.118 0.000 1.812 56 c HN 0.459 nan 8.230 nan 0.000 0.559 57 I N 2.066 122.626 120.570 -0.017 0.000 2.226 57 I HA -0.167 4.016 4.170 0.021 0.000 0.245 57 I C 2.376 178.514 176.117 0.034 0.000 1.100 57 I CA 1.922 63.230 61.300 0.013 0.000 1.374 57 I CB -0.500 37.507 38.000 0.012 0.000 1.057 57 I HN 0.356 nan 8.210 nan 0.000 0.413 58 S N 1.203 116.915 115.700 0.020 0.000 2.603 58 S HA 0.097 4.579 4.470 0.021 0.000 0.229 58 S C 1.966 176.623 174.600 0.095 0.000 0.972 58 S CA 0.505 58.724 58.200 0.031 0.000 0.935 58 S CB -0.277 62.918 63.200 -0.009 0.000 0.769 58 S HN 0.415 nan 8.310 nan 0.000 0.536 59 A N 1.611 124.485 122.820 0.090 0.000 2.121 59 A HA 0.456 4.789 4.320 0.021 0.000 0.218 59 A C 1.662 179.414 177.584 0.280 0.000 1.154 59 A CA 0.772 52.896 52.037 0.144 0.000 0.679 59 A CB -1.349 17.645 19.000 -0.009 0.000 0.795 59 A HN 1.342 nan 8.150 nan 0.000 0.458 60 G N -0.798 108.167 108.800 0.276 0.000 2.601 60 G HA2 -0.192 3.781 3.960 0.021 0.000 0.252 60 G HA3 -0.192 3.781 3.960 0.021 0.000 0.252 60 G C -2.361 172.717 174.900 0.298 0.000 1.294 60 G CA -0.108 45.163 45.100 0.285 0.000 0.912 60 G HN 0.538 nan 8.290 nan 0.000 0.574 61 P HA 0.280 nan 4.420 nan 0.000 0.282 61 P C -0.106 177.103 177.300 -0.151 0.000 1.287 61 P CA -0.470 62.621 63.100 -0.014 0.000 0.792 61 P CB 0.291 31.918 31.700 -0.123 0.000 1.163 62 H N -1.026 117.728 119.070 -0.526 0.000 2.897 62 H HA 0.007 4.576 4.556 0.022 0.000 0.347 62 H C 0.081 175.206 175.328 -0.339 0.000 1.068 62 H CA -0.595 55.113 56.048 -0.567 0.000 1.426 62 H CB -0.063 29.423 29.762 -0.459 0.000 1.410 62 H HN 0.287 nan 8.280 nan 0.000 0.597 63 F N 3.362 123.179 119.950 -0.222 0.000 2.571 63 F HA -0.020 4.519 4.527 0.020 0.000 0.384 63 F C 0.285 175.951 175.800 -0.223 0.000 1.058 63 F CA -0.380 57.487 58.000 -0.222 0.000 1.200 63 F CB 0.001 38.900 39.000 -0.169 0.000 1.077 63 F HN 0.503 nan 8.300 nan 0.000 0.558 64 N N 7.634 125.946 118.700 -0.647 0.000 2.673 64 N HA 0.295 5.048 4.740 0.021 0.000 0.265 64 N C -2.178 172.974 175.510 -0.596 0.000 1.709 64 N CA -1.269 51.446 53.050 -0.558 0.000 0.792 64 N CB 0.477 38.698 38.487 -0.444 0.000 1.286 64 N HN 0.263 nan 8.380 nan 0.000 0.506 65 P HA 0.031 nan 4.420 nan 0.000 0.226 65 P C 0.318 177.282 177.300 -0.561 0.000 1.153 65 P CA 0.706 63.322 63.100 -0.807 0.000 0.777 65 P CB 0.006 31.037 31.700 -1.116 0.000 0.794 66 F N -0.409 119.428 119.950 -0.188 0.000 2.695 66 F HA 0.440 4.980 4.527 0.020 0.000 0.303 66 F C 1.614 177.375 175.800 -0.066 0.000 1.091 66 F CA -0.302 57.636 58.000 -0.102 0.000 1.300 66 F CB -0.935 38.012 39.000 -0.087 0.000 1.071 66 F HN -0.027 nan 8.300 nan 0.000 0.578 67 G N 1.254 110.076 108.800 0.036 0.000 2.272 67 G HA2 -0.257 3.716 3.960 0.021 0.000 0.280 67 G HA3 -0.257 3.716 3.960 0.021 0.000 0.280 67 G C 0.288 175.231 174.900 0.072 0.000 1.067 67 G CA -0.098 45.022 45.100 0.034 0.000 0.902 67 G HN 0.135 nan 8.290 nan 0.000 0.500 68 K N -0.023 120.449 120.400 0.120 0.000 2.210 68 K HA 0.721 5.054 4.320 0.021 0.000 0.236 68 K C 1.081 177.752 176.600 0.117 0.000 1.016 68 K CA 0.065 56.411 56.287 0.097 0.000 0.913 68 K CB 0.665 33.208 32.500 0.073 0.000 1.141 68 K HN 0.453 nan 8.250 nan 0.000 0.462 69 T N -2.098 112.450 114.554 -0.010 0.000 2.847 69 T HA 0.140 4.502 4.350 0.021 0.000 0.279 69 T C 0.255 174.690 174.700 -0.442 0.000 0.984 69 T CA -0.448 61.603 62.100 -0.080 0.000 0.988 69 T CB 0.551 69.392 68.868 -0.045 0.000 1.040 69 T HN 0.528 nan 8.240 nan 0.000 0.528 70 H N -0.617 118.091 119.070 -0.604 0.000 2.848 70 H HA 0.539 5.107 4.556 0.018 0.000 0.341 70 H C 0.457 175.598 175.328 -0.313 0.000 1.060 70 H CA 1.239 56.861 56.048 -0.709 0.000 1.444 70 H CB -0.053 29.527 29.762 -0.302 0.000 1.446 70 H HN 1.017 nan 8.280 nan 0.000 0.583 71 G N 1.899 110.183 108.800 -0.861 0.000 2.870 71 G HA2 0.515 4.488 3.960 0.021 0.000 0.299 71 G HA3 0.515 4.488 3.960 0.021 0.000 0.299 71 G C -0.411 174.182 174.900 -0.512 0.000 1.324 71 G CA -0.522 44.265 45.100 -0.521 0.000 0.808 71 G HN 0.896 nan 8.290 nan 0.000 0.535 72 G N -1.090 107.578 108.800 -0.219 0.000 2.511 72 G HA2 0.565 4.538 3.960 0.021 0.000 0.316 72 G HA3 0.565 4.538 3.960 0.021 0.000 0.316 72 G C -1.280 173.581 174.900 -0.066 0.000 1.210 72 G CA -1.014 44.025 45.100 -0.102 0.000 0.969 72 G HN 0.311 nan 8.290 nan 0.000 0.492 73 P HA -0.052 nan 4.420 nan 0.000 0.219 73 P C 1.217 178.518 177.300 0.001 0.000 1.146 73 P CA 1.084 64.191 63.100 0.010 0.000 0.808 73 P CB 0.294 32.019 31.700 0.042 0.000 0.779 74 K N -0.857 119.540 120.400 -0.005 0.000 2.374 74 K HA 0.194 4.527 4.320 0.021 0.000 0.196 74 K C 0.730 177.318 176.600 -0.019 0.000 1.023 74 K CA 0.145 56.428 56.287 -0.006 0.000 1.103 74 K CB -0.148 32.352 32.500 0.000 0.000 0.848 74 K HN 0.081 nan 8.250 nan 0.000 0.528 75 S N 1.912 117.590 115.700 -0.037 0.000 2.572 75 S HA -0.006 4.476 4.470 0.021 0.000 0.279 75 S C 1.412 175.986 174.600 -0.044 0.000 1.341 75 S CA -0.182 57.989 58.200 -0.049 0.000 1.043 75 S CB 1.381 64.531 63.200 -0.084 0.000 0.887 75 S HN 0.222 nan 8.310 nan 0.000 0.516 76 E N 2.012 122.188 120.200 -0.039 0.000 2.110 76 E HA -0.050 4.313 4.350 0.021 0.000 0.193 76 E C -0.099 176.475 176.600 -0.043 0.000 0.988 76 E CA 1.191 57.569 56.400 -0.036 0.000 0.804 76 E CB 0.054 29.735 29.700 -0.032 0.000 0.745 76 E HN 0.677 nan 8.360 nan 0.000 0.458 77 I N 2.001 122.537 120.570 -0.056 0.000 2.355 77 I HA 0.391 4.574 4.170 0.021 0.000 0.288 77 I C -0.353 175.696 176.117 -0.113 0.000 0.999 77 I CA -0.675 60.585 61.300 -0.066 0.000 1.163 77 I CB 1.208 39.172 38.000 -0.061 0.000 1.316 77 I HN 0.020 nan 8.210 nan 0.000 0.454 78 R N 3.008 123.443 120.500 -0.107 0.000 2.692 78 R HA 0.499 4.852 4.340 0.021 0.000 0.269 78 R C -1.316 174.934 176.300 -0.083 0.000 1.030 78 R CA -1.091 54.899 56.100 -0.184 0.000 0.882 78 R CB 1.095 31.311 30.300 -0.140 0.000 1.250 78 R HN 0.447 nan 8.270 nan 0.000 0.465 79 H N 0.021 119.071 119.070 -0.035 0.000 2.690 79 H HA 0.060 4.629 4.556 0.021 0.000 0.365 79 H C 1.171 176.478 175.328 -0.035 0.000 1.142 79 H CA -0.476 55.553 56.048 -0.032 0.000 1.417 79 H CB 1.415 31.189 29.762 0.021 0.000 1.446 79 H HN 0.295 nan 8.280 nan 0.000 0.599 80 V N 2.594 122.527 119.914 0.032 0.000 2.317 80 V HA -0.263 3.870 4.120 0.021 0.000 0.251 80 V C 2.298 178.446 176.094 0.090 0.000 1.065 80 V CA 2.393 64.702 62.300 0.015 0.000 1.049 80 V CB -0.745 30.964 31.823 -0.190 0.000 0.651 80 V HN 1.083 nan 8.190 nan 0.000 0.450 81 G N -0.786 108.079 108.800 0.109 0.000 2.848 81 G HA2 -0.068 3.905 3.960 0.021 0.000 0.208 81 G HA3 -0.068 3.905 3.960 0.021 0.000 0.208 81 G C 0.145 175.089 174.900 0.073 0.000 1.152 81 G CA -0.058 45.106 45.100 0.107 0.000 0.789 81 G HN 0.461 nan 8.290 nan 0.000 0.531 82 D N 0.786 121.246 120.400 0.101 0.000 2.402 82 D HA 0.222 4.875 4.640 0.021 0.000 0.235 82 D C 1.167 177.524 176.300 0.094 0.000 1.226 82 D CA -0.040 54.030 54.000 0.117 0.000 0.918 82 D CB 1.216 42.001 40.800 -0.024 0.000 1.043 82 D HN 0.125 nan 8.370 nan 0.000 0.506 83 L N 1.208 122.496 121.223 0.109 0.000 2.640 83 L HA 0.248 4.601 4.340 0.021 0.000 0.230 83 L C 1.509 178.469 176.870 0.150 0.000 1.123 83 L CA -0.181 54.716 54.840 0.095 0.000 0.900 83 L CB -0.229 41.849 42.059 0.032 0.000 1.146 83 L HN 0.528 nan 8.230 nan 0.000 0.484 84 G N 0.934 109.827 108.800 0.155 0.000 2.498 84 G HA2 -0.247 3.726 3.960 0.021 0.000 0.245 84 G HA3 -0.247 3.726 3.960 0.021 0.000 0.245 84 G C -0.322 174.667 174.900 0.149 0.000 1.204 84 G CA -0.509 44.678 45.100 0.145 0.000 0.933 84 G HN 0.248 nan 8.290 nan 0.000 0.574 85 N N 0.266 119.041 118.700 0.124 0.000 2.417 85 N HA 0.598 5.351 4.740 0.021 0.000 0.300 85 N C 0.254 175.818 175.510 0.090 0.000 1.102 85 N CA 0.288 53.404 53.050 0.110 0.000 0.886 85 N CB 2.034 40.568 38.487 0.078 0.000 1.203 85 N HN 1.246 nan 8.380 nan 0.000 0.496 86 V N -1.458 118.493 119.914 0.063 0.000 2.732 86 V HA 0.569 4.701 4.120 0.021 0.000 0.310 86 V C 0.008 176.126 176.094 0.040 0.000 1.053 86 V CA -0.770 61.522 62.300 -0.013 0.000 0.957 86 V CB 1.893 33.600 31.823 -0.194 0.000 1.018 86 V HN 0.677 nan 8.190 nan 0.000 0.452 87 E N 2.118 122.331 120.200 0.020 0.000 2.155 87 E HA 0.689 5.052 4.350 0.021 0.000 0.264 87 E C -0.350 176.273 176.600 0.039 0.000 0.886 87 E CA -0.750 55.679 56.400 0.049 0.000 0.752 87 E CB 1.558 31.276 29.700 0.029 0.000 1.133 87 E HN 1.213 nan 8.360 nan 0.000 0.414 88 A N 3.527 126.398 122.820 0.086 0.000 2.331 88 A HA 0.624 4.957 4.320 0.021 0.000 0.283 88 A C 0.501 178.108 177.584 0.038 0.000 1.142 88 A CA 0.100 52.162 52.037 0.042 0.000 0.812 88 A CB 1.086 20.111 19.000 0.043 0.000 1.074 88 A HN 0.731 nan 8.150 nan 0.000 0.497 89 G N -0.024 108.784 108.800 0.015 0.000 2.508 89 G HA2 0.464 4.437 3.960 0.021 0.000 0.278 89 G HA3 0.464 4.437 3.960 0.021 0.000 0.278 89 G C 1.169 176.078 174.900 0.015 0.000 1.389 89 G CA 0.143 45.251 45.100 0.014 0.000 1.050 89 G HN 1.330 nan 8.290 nan 0.000 0.522 90 A N -0.359 122.468 122.820 0.011 0.000 2.024 90 A HA -0.067 4.266 4.320 0.021 0.000 0.220 90 A C 1.817 179.405 177.584 0.008 0.000 1.164 90 A CA 2.274 54.318 52.037 0.011 0.000 0.643 90 A CB -0.392 18.613 19.000 0.008 0.000 0.806 90 A HN 0.616 nan 8.150 nan 0.000 0.451 91 D N -2.410 117.991 120.400 0.003 0.000 2.339 91 D HA 0.274 4.927 4.640 0.021 0.000 0.217 91 D C 1.130 177.426 176.300 -0.008 0.000 1.050 91 D CA 0.838 54.837 54.000 -0.002 0.000 0.856 91 D CB -0.575 40.222 40.800 -0.005 0.000 0.922 91 D HN 0.780 nan 8.370 nan 0.000 0.518 92 G N -0.508 108.288 108.800 -0.006 0.000 2.157 92 G HA2 -0.227 3.746 3.960 0.021 0.000 0.248 92 G HA3 -0.227 3.746 3.960 0.021 0.000 0.248 92 G C -0.018 174.856 174.900 -0.043 0.000 0.979 92 G CA 0.198 45.286 45.100 -0.020 0.000 0.650 92 G HN 0.377 nan 8.290 nan 0.000 0.529 93 V N 0.880 120.774 119.914 -0.033 0.000 2.394 93 V HA 0.782 4.915 4.120 0.021 0.000 0.282 93 V C 0.602 176.668 176.094 -0.046 0.000 1.031 93 V CA -0.192 62.081 62.300 -0.045 0.000 0.881 93 V CB 1.582 33.387 31.823 -0.031 0.000 0.982 93 V HN 1.119 nan 8.190 nan 0.000 0.451 94 A N 5.290 128.065 122.820 -0.074 0.000 2.271 94 A HA 0.651 4.984 4.320 0.021 0.000 0.317 94 A C -0.113 177.422 177.584 -0.081 0.000 1.245 94 A CA -0.693 51.297 52.037 -0.078 0.000 0.857 94 A CB 0.460 19.388 19.000 -0.120 0.000 1.175 94 A HN 0.810 nan 8.150 nan 0.000 0.512 95 K N 2.264 122.632 120.400 -0.054 0.000 2.211 95 K HA 0.563 4.896 4.320 0.021 0.000 0.275 95 K C -1.115 175.456 176.600 -0.048 0.000 1.024 95 K CA 0.074 56.337 56.287 -0.040 0.000 0.887 95 K CB 1.418 33.908 32.500 -0.017 0.000 1.084 95 K HN 0.646 nan 8.250 nan 0.000 0.463 96 I N 2.876 123.418 120.570 -0.047 0.000 2.406 96 I HA 0.289 4.472 4.170 0.021 0.000 0.290 96 I C -0.464 175.665 176.117 0.020 0.000 0.999 96 I CA -0.589 60.684 61.300 -0.044 0.000 1.124 96 I CB 1.561 39.487 38.000 -0.122 0.000 1.289 96 I HN 0.455 nan 8.210 nan 0.000 0.441 97 K N 7.859 128.281 120.400 0.037 0.000 2.731 97 K HA 0.617 4.950 4.320 0.021 0.000 0.257 97 K C -2.026 174.614 176.600 0.066 0.000 1.032 97 K CA -0.355 55.965 56.287 0.055 0.000 0.983 97 K CB 1.105 33.628 32.500 0.038 0.000 1.248 97 K HN 0.549 nan 8.250 nan 0.000 0.484 98 L N 1.951 123.228 121.223 0.090 0.000 2.393 98 L HA 0.612 4.965 4.340 0.021 0.000 0.260 98 L C -0.321 176.603 176.870 0.090 0.000 1.002 98 L CA -1.025 53.872 54.840 0.095 0.000 0.818 98 L CB 2.466 44.606 42.059 0.134 0.000 1.369 98 L HN 0.646 nan 8.230 nan 0.000 0.412 99 T N -2.624 111.976 114.554 0.077 0.000 2.887 99 T HA 0.693 5.056 4.350 0.021 0.000 0.288 99 T C -1.189 173.554 174.700 0.072 0.000 1.021 99 T CA -0.716 61.428 62.100 0.072 0.000 1.000 99 T CB 2.442 71.344 68.868 0.057 0.000 1.034 99 T HN 0.559 nan 8.240 nan 0.000 0.467 100 D N 0.165 120.610 120.400 0.075 0.000 2.857 100 D HA 0.468 5.121 4.640 0.021 0.000 0.227 100 D C 0.967 177.310 176.300 0.072 0.000 1.192 100 D CA -0.498 53.546 54.000 0.073 0.000 0.857 100 D CB 2.091 42.940 40.800 0.082 0.000 1.645 100 D HN 0.686 nan 8.370 nan 0.000 0.482 101 T N 0.176 114.768 114.554 0.063 0.000 3.065 101 T HA 0.136 4.499 4.350 0.021 0.000 0.252 101 T C 1.492 176.240 174.700 0.080 0.000 1.099 101 T CA 0.159 62.295 62.100 0.060 0.000 1.063 101 T CB 0.018 68.909 68.868 0.037 0.000 0.948 101 T HN 0.334 nan 8.240 nan 0.000 0.506 102 L N 0.523 121.806 121.223 0.101 0.000 2.388 102 L HA 0.357 4.710 4.340 0.021 0.000 0.209 102 L C 0.642 177.613 176.870 0.169 0.000 1.061 102 L CA -0.121 54.809 54.840 0.149 0.000 0.834 102 L CB 0.116 42.270 42.059 0.157 0.000 1.029 102 L HN 0.090 nan 8.230 nan 0.000 0.473 103 V N 0.962 120.961 119.914 0.142 0.000 2.529 103 V HA 0.095 4.228 4.120 0.021 0.000 0.292 103 V C 0.318 176.501 176.094 0.149 0.000 1.028 103 V CA 0.659 63.048 62.300 0.148 0.000 1.074 103 V CB 0.819 32.709 31.823 0.111 0.000 0.958 103 V HN 0.253 nan 8.190 nan 0.000 0.481 104 T N 4.889 119.541 114.554 0.163 0.000 2.900 104 T HA 0.547 4.910 4.350 0.021 0.000 0.303 104 T C 0.097 174.882 174.700 0.142 0.000 1.142 104 T CA -0.629 61.581 62.100 0.183 0.000 1.007 104 T CB 1.338 70.336 68.868 0.216 0.000 1.156 104 T HN 0.413 nan 8.240 nan 0.000 0.490 105 L N 2.403 123.715 121.223 0.147 0.000 2.769 105 L HA 0.414 4.767 4.340 0.021 0.000 0.240 105 L C -0.789 175.977 176.870 -0.173 0.000 1.163 105 L CA -0.205 54.612 54.840 -0.038 0.000 0.962 105 L CB -0.027 41.956 42.059 -0.127 0.000 1.258 105 L HN 0.541 nan 8.230 nan 0.000 0.513 106 Y N -0.211 120.118 120.300 0.049 0.000 2.524 106 Y HA 0.697 5.260 4.550 0.021 0.000 0.344 106 Y C 0.963 176.896 175.900 0.055 0.000 1.012 106 Y CA -0.512 57.616 58.100 0.046 0.000 1.068 106 Y CB 1.646 40.134 38.460 0.046 0.000 1.249 106 Y HN 0.097 nan 8.280 nan 0.000 0.468 107 G N 1.903 110.826 108.800 0.206 0.000 2.741 107 G HA2 -0.210 3.763 3.960 0.021 0.000 0.222 107 G HA3 -0.210 3.763 3.960 0.021 0.000 0.222 107 G C -2.176 172.791 174.900 0.111 0.000 1.364 107 G CA -0.590 44.599 45.100 0.148 0.000 0.866 107 G HN 0.506 nan 8.290 nan 0.000 0.555 108 P HA 0.057 nan 4.420 nan 0.000 0.223 108 P C 1.093 178.457 177.300 0.106 0.000 1.151 108 P CA 1.174 64.328 63.100 0.090 0.000 0.787 108 P CB 0.052 31.806 31.700 0.089 0.000 0.788 109 N N -1.305 117.479 118.700 0.140 0.000 2.279 109 N HA 0.017 4.770 4.740 0.021 0.000 0.226 109 N C 0.342 175.981 175.510 0.215 0.000 1.126 109 N CA 0.257 53.423 53.050 0.194 0.000 0.846 109 N CB -0.236 38.334 38.487 0.140 0.000 1.050 109 N HN 0.080 nan 8.380 nan 0.000 0.502 110 T N 0.470 115.087 114.554 0.106 0.000 2.937 110 T HA 0.033 4.396 4.350 0.021 0.000 0.316 110 T C 1.643 176.286 174.700 -0.095 0.000 1.079 110 T CA -0.100 62.021 62.100 0.036 0.000 1.131 110 T CB 0.746 69.610 68.868 -0.005 0.000 1.000 110 T HN 0.095 nan 8.240 nan 0.000 0.549 111 V N 3.383 123.229 119.914 -0.114 0.000 3.623 111 V HA 0.305 4.438 4.120 0.021 0.000 0.271 111 V C 0.951 176.918 176.094 -0.212 0.000 1.248 111 V CA -0.078 62.061 62.300 -0.269 0.000 1.156 111 V CB -0.566 31.159 31.823 -0.164 0.000 0.870 111 V HN 0.607 nan 8.190 nan 0.000 0.453 112 V N 2.783 122.613 119.914 -0.140 0.000 2.617 112 V HA 0.473 4.606 4.120 0.021 0.000 0.304 112 V C 1.728 177.749 176.094 -0.122 0.000 1.040 112 V CA 1.524 63.755 62.300 -0.114 0.000 1.149 112 V CB -0.228 31.541 31.823 -0.090 0.000 0.914 112 V HN 0.918 nan 8.190 nan 0.000 0.487 113 G N 4.262 113.000 108.800 -0.103 0.000 2.195 113 G HA2 -0.223 3.750 3.960 0.021 0.000 0.246 113 G HA3 -0.223 3.750 3.960 0.021 0.000 0.246 113 G C 0.478 175.323 174.900 -0.091 0.000 0.984 113 G CA 0.368 45.419 45.100 -0.083 0.000 0.633 113 G HN 0.620 nan 8.290 nan 0.000 0.525 114 R N 0.311 120.720 120.500 -0.152 0.000 2.523 114 R HA 0.734 5.087 4.340 0.021 0.000 0.223 114 R C 0.568 176.805 176.300 -0.104 0.000 1.280 114 R CA 0.205 56.204 56.100 -0.170 0.000 1.047 114 R CB 0.434 30.515 30.300 -0.366 0.000 1.650 114 R HN 0.572 nan 8.270 nan 0.000 0.545 115 S N -0.304 115.349 115.700 -0.078 0.000 2.599 115 S HA 0.560 5.043 4.470 0.021 0.000 0.287 115 S C -0.422 174.152 174.600 -0.043 0.000 1.105 115 S CA -1.019 57.151 58.200 -0.049 0.000 0.899 115 S CB 1.640 64.823 63.200 -0.028 0.000 1.100 115 S HN 0.346 nan 8.310 nan 0.000 0.482 116 M N 2.093 121.660 119.600 -0.056 0.000 2.336 116 M HA 0.596 5.089 4.480 0.021 0.000 0.342 116 M C -1.332 174.945 176.300 -0.037 0.000 1.128 116 M CA -0.838 54.419 55.300 -0.072 0.000 1.016 116 M CB 1.859 34.426 32.600 -0.054 0.000 1.665 116 M HN 0.497 nan 8.290 nan 0.000 0.445 117 V N 2.998 122.893 119.914 -0.032 0.000 2.638 117 V HA 0.529 4.662 4.120 0.021 0.000 0.306 117 V C -0.819 175.328 176.094 0.089 0.000 1.052 117 V CA -0.854 61.402 62.300 -0.074 0.000 0.885 117 V CB 2.376 33.985 31.823 -0.356 0.000 0.999 117 V HN 0.692 nan 8.190 nan 0.000 0.424 118 V N 4.524 124.473 119.914 0.059 0.000 2.581 118 V HA 0.621 4.754 4.120 0.021 0.000 0.303 118 V C -0.561 175.510 176.094 -0.038 0.000 1.041 118 V CA -0.222 62.166 62.300 0.146 0.000 0.907 118 V CB 1.671 33.551 31.823 0.095 0.000 0.994 118 V HN 0.921 nan 8.190 nan 0.000 0.442 119 H N 4.016 123.175 119.070 0.147 0.000 2.567 119 H HA 0.501 5.067 4.556 0.017 0.000 0.345 119 H C 0.817 176.295 175.328 0.251 0.000 1.169 119 H CA -0.033 56.119 56.048 0.174 0.000 1.227 119 H CB 2.344 32.228 29.762 0.203 0.000 1.607 119 H HN 0.759 nan 8.280 nan 0.000 0.534 120 A N 2.220 125.230 122.820 0.317 0.000 1.968 120 A HA 0.072 4.405 4.320 0.021 0.000 0.217 120 A C 1.337 179.065 177.584 0.240 0.000 1.169 120 A CA 1.284 53.497 52.037 0.293 0.000 0.638 120 A CB -0.340 18.762 19.000 0.170 0.000 0.812 120 A HN 0.662 nan 8.150 nan 0.000 0.446 121 G N -1.618 107.291 108.800 0.181 0.000 2.601 121 G HA2 0.488 4.461 3.960 0.021 0.000 0.317 121 G HA3 0.488 4.461 3.960 0.021 0.000 0.317 121 G C -0.624 174.283 174.900 0.010 0.000 1.246 121 G CA -0.492 44.634 45.100 0.043 0.000 1.012 121 G HN 0.344 nan 8.290 nan 0.000 0.494 122 Q N -0.108 119.672 119.800 -0.034 0.000 2.261 122 Q HA 0.195 4.548 4.340 0.021 0.000 0.252 122 Q C -0.969 175.056 176.000 0.042 0.000 0.915 122 Q CA -0.593 55.201 55.803 -0.015 0.000 0.915 122 Q CB 1.122 29.838 28.738 -0.037 0.000 1.204 122 Q HN 0.451 nan 8.270 nan 0.000 0.421 123 D N 2.577 123.028 120.400 0.086 0.000 2.348 123 D HA -0.027 4.626 4.640 0.021 0.000 0.253 123 D C -0.029 176.348 176.300 0.128 0.000 1.161 123 D CA -0.207 53.882 54.000 0.148 0.000 0.876 123 D CB 1.092 42.050 40.800 0.264 0.000 1.160 123 D HN 0.675 nan 8.370 nan 0.000 0.459 124 D N 3.846 124.316 120.400 0.116 0.000 2.336 124 D HA -0.063 4.590 4.640 0.021 0.000 0.229 124 D C 1.196 177.560 176.300 0.107 0.000 1.061 124 D CA -0.092 53.961 54.000 0.088 0.000 0.875 124 D CB -0.522 40.312 40.800 0.057 0.000 0.904 124 D HN 0.559 nan 8.370 nan 0.000 0.525 125 L N -1.338 119.990 121.223 0.175 0.000 4.232 125 L HA -0.233 4.120 4.340 0.021 0.000 0.415 125 L C 1.326 178.222 176.870 0.043 0.000 1.168 125 L CA 0.203 55.097 54.840 0.090 0.000 0.966 125 L CB -2.185 39.894 42.059 0.033 0.000 2.052 125 L HN 0.424 nan 8.230 nan 0.000 0.887 126 G N -0.988 107.920 108.800 0.179 0.000 2.162 126 G HA2 -0.263 3.710 3.960 0.021 0.000 0.260 126 G HA3 -0.263 3.710 3.960 0.021 0.000 0.260 126 G C 0.488 175.413 174.900 0.043 0.000 0.976 126 G CA 0.498 45.668 45.100 0.117 0.000 0.655 126 G HN 0.517 nan 8.290 nan 0.000 0.533 127 E N 0.483 120.706 120.200 0.040 0.000 2.476 127 E HA 0.242 4.605 4.350 0.021 0.000 0.196 127 E C 1.600 178.212 176.600 0.019 0.000 1.029 127 E CA 0.395 56.807 56.400 0.020 0.000 0.896 127 E CB 0.327 30.035 29.700 0.014 0.000 1.012 127 E HN 0.613 nan 8.360 nan 0.000 0.475 128 G N 1.481 110.296 108.800 0.025 0.000 2.491 128 G HA2 0.292 4.265 3.960 0.021 0.000 0.238 128 G HA3 0.292 4.265 3.960 0.021 0.000 0.238 128 G C 0.391 175.297 174.900 0.010 0.000 1.277 128 G CA -0.077 45.033 45.100 0.017 0.000 0.851 128 G HN 0.046 nan 8.290 nan 0.000 0.573 129 V N -0.121 119.797 119.914 0.007 0.000 3.141 129 V HA 0.994 5.127 4.120 0.021 0.000 0.312 129 V C 1.100 177.196 176.094 0.003 0.000 1.157 129 V CA 0.287 62.589 62.300 0.004 0.000 1.041 129 V CB 0.938 32.764 31.823 0.003 0.000 1.071 129 V HN 2.381 nan 8.190 nan 0.000 0.441 130 G N 2.053 110.854 108.800 0.002 0.000 2.574 130 G HA2 -0.319 3.654 3.960 0.021 0.000 0.286 130 G HA3 -0.319 3.654 3.960 0.021 0.000 0.286 130 G C 0.521 175.422 174.900 0.001 0.000 1.212 130 G CA 1.113 46.214 45.100 0.001 0.000 0.979 130 G HN 1.823 nan 8.290 nan 0.000 0.557 131 D N 0.472 120.872 120.400 0.001 0.000 2.351 131 D HA -0.034 4.619 4.640 0.021 0.000 0.216 131 D C 1.725 178.024 176.300 -0.001 0.000 0.968 131 D CA 1.502 55.502 54.000 0.000 0.000 0.899 131 D CB -0.099 40.702 40.800 0.001 0.000 0.907 131 D HN 0.402 nan 8.370 nan 0.000 0.514 132 K N 0.227 120.627 120.400 0.000 0.000 2.400 132 K HA 0.265 4.598 4.320 0.021 0.000 0.194 132 K C 1.921 178.520 176.600 -0.002 0.000 1.033 132 K CA 0.594 56.880 56.287 -0.001 0.000 1.021 132 K CB 0.190 32.692 32.500 0.003 0.000 0.808 132 K HN 0.227 nan 8.250 nan 0.000 0.505 133 A N 1.712 124.532 122.820 -0.001 0.000 1.877 133 A HA -0.207 4.126 4.320 0.021 0.000 0.216 133 A C 2.215 179.797 177.584 -0.005 0.000 1.186 133 A CA 1.733 53.770 52.037 -0.001 0.000 0.620 133 A CB -0.364 18.636 19.000 -0.000 0.000 0.822 133 A HN 0.430 nan 8.150 nan 0.000 0.443 134 E N -0.515 119.680 120.200 -0.008 0.000 2.038 134 E HA -0.287 4.076 4.350 0.021 0.000 0.195 134 E C 1.982 178.569 176.600 -0.021 0.000 1.000 134 E CA 1.661 58.054 56.400 -0.012 0.000 0.803 134 E CB -0.153 29.541 29.700 -0.011 0.000 0.750 134 E HN 0.550 nan 8.360 nan 0.000 0.448 135 E N 0.265 120.449 120.200 -0.026 0.000 2.150 135 E HA -0.121 4.242 4.350 0.021 0.000 0.193 135 E C 1.945 178.506 176.600 -0.065 0.000 0.985 135 E CA 1.130 57.502 56.400 -0.048 0.000 0.814 135 E CB -0.360 29.316 29.700 -0.039 0.000 0.752 135 E HN 0.169 nan 8.360 nan 0.000 0.466 136 S N -0.320 115.361 115.700 -0.033 0.000 2.374 136 S HA -0.154 4.328 4.470 0.021 0.000 0.227 136 S C 1.606 176.213 174.600 0.012 0.000 1.037 136 S CA 1.217 59.411 58.200 -0.010 0.000 1.024 136 S CB -0.159 63.053 63.200 0.019 0.000 0.861 136 S HN 0.106 nan 8.310 nan 0.000 0.456 137 K N 0.806 121.209 120.400 0.005 0.000 2.486 137 K HA 0.152 4.485 4.320 0.021 0.000 0.194 137 K C 1.653 178.266 176.600 0.022 0.000 1.033 137 K CA 0.493 56.794 56.287 0.023 0.000 1.004 137 K CB 0.004 32.507 32.500 0.006 0.000 0.798 137 K HN 0.496 nan 8.250 nan 0.000 0.495 138 K N -0.528 119.841 120.400 -0.052 0.000 2.225 138 K HA 0.018 4.351 4.320 0.021 0.000 0.204 138 K C 1.625 178.015 176.600 -0.350 0.000 1.047 138 K CA 1.312 57.537 56.287 -0.102 0.000 0.970 138 K CB 0.471 32.898 32.500 -0.123 0.000 0.939 138 K HN 0.130 nan 8.250 nan 0.000 0.472 139 T N -3.767 110.496 114.554 -0.484 0.000 3.041 139 T HA 0.230 4.593 4.350 0.021 0.000 0.276 139 T C 1.235 175.499 174.700 -0.727 0.000 0.948 139 T CA 0.348 62.029 62.100 -0.697 0.000 0.885 139 T CB 1.034 69.688 68.868 -0.357 0.000 1.175 139 T HN 0.301 nan 8.240 nan 0.000 0.529 140 G N 2.742 111.171 108.800 -0.618 0.000 2.166 140 G HA2 -0.349 3.624 3.960 0.021 0.000 0.260 140 G HA3 -0.349 3.624 3.960 0.021 0.000 0.260 140 G C 0.416 175.274 174.900 -0.071 0.000 0.986 140 G CA 0.190 45.168 45.100 -0.203 0.000 0.683 140 G HN 0.684 nan 8.290 nan 0.000 0.527 141 N N -2.200 116.440 118.700 -0.099 0.000 2.725 141 N HA -0.261 4.492 4.740 0.021 0.000 0.249 141 N C 1.344 176.848 175.510 -0.011 0.000 1.103 141 N CA 1.476 54.504 53.050 -0.037 0.000 0.707 141 N CB -1.342 37.138 38.487 -0.011 0.000 1.043 141 N HN 1.545 nan 8.380 nan 0.000 0.553 142 A N -0.216 122.581 122.820 -0.037 0.000 2.238 142 A HA 0.452 4.785 4.320 0.021 0.000 0.208 142 A C 1.557 179.195 177.584 0.090 0.000 1.177 142 A CA 1.548 53.579 52.037 -0.010 0.000 0.804 142 A CB -0.128 18.794 19.000 -0.130 0.000 0.823 142 A HN 1.166 nan 8.150 nan 0.000 0.482 143 G N -1.015 107.849 108.800 0.107 0.000 2.598 143 G HA2 0.209 4.182 3.960 0.021 0.000 0.244 143 G HA3 0.209 4.182 3.960 0.021 0.000 0.244 143 G C 0.433 175.518 174.900 0.308 0.000 1.302 143 G CA -0.225 44.976 45.100 0.168 0.000 0.903 143 G HN 1.715 nan 8.290 nan 0.000 0.575 144 A N -0.056 122.893 122.820 0.215 0.000 2.466 144 A HA 0.558 4.891 4.320 0.021 0.000 0.238 144 A C 0.999 178.661 177.584 0.130 0.000 1.074 144 A CA 0.874 53.008 52.037 0.162 0.000 0.774 144 A CB 0.104 19.159 19.000 0.091 0.000 1.015 144 A HN 0.825 nan 8.150 nan 0.000 0.498 145 R N 1.525 122.016 120.500 -0.016 0.000 2.216 145 R HA 0.361 4.713 4.340 0.021 0.000 0.332 145 R C 0.889 177.111 176.300 -0.130 0.000 1.056 145 R CA 0.360 56.318 56.100 -0.236 0.000 0.901 145 R CB 0.933 31.093 30.300 -0.233 0.000 1.039 145 R HN 0.776 nan 8.270 nan 0.000 0.456 146 A N 2.628 125.373 122.820 -0.124 0.000 1.984 146 A HA 0.346 4.678 4.320 0.021 0.000 0.214 146 A C 0.645 178.182 177.584 -0.079 0.000 1.173 146 A CA 1.100 53.097 52.037 -0.066 0.000 0.673 146 A CB 0.385 19.360 19.000 -0.041 0.000 0.830 146 A HN 0.691 nan 8.150 nan 0.000 0.453 147 A N -1.824 120.936 122.820 -0.100 0.000 2.612 147 A HA 0.581 4.914 4.320 0.021 0.000 0.293 147 A C -0.682 176.847 177.584 -0.092 0.000 1.075 147 A CA -0.033 51.954 52.037 -0.082 0.000 0.680 147 A CB 0.472 19.433 19.000 -0.065 0.000 1.279 147 A HN 1.405 nan 8.150 nan 0.000 0.411 148 c N -0.698 117.855 118.600 -0.079 0.000 3.173 148 c HA 1.046 5.629 4.570 0.021 0.000 0.310 148 c C 0.106 174.159 174.090 -0.061 0.000 1.306 148 c CA -0.071 56.209 56.329 -0.081 0.000 1.426 148 c CB 1.180 43.621 42.510 -0.115 0.000 1.800 148 c HN 2.236 nan 8.230 nan 0.000 0.470 149 G N 0.439 109.205 108.800 -0.056 0.000 2.718 149 G HA2 0.633 4.606 3.960 0.021 0.000 0.295 149 G HA3 0.633 4.606 3.960 0.021 0.000 0.295 149 G C -1.362 173.499 174.900 -0.064 0.000 1.421 149 G CA -0.568 44.496 45.100 -0.061 0.000 0.902 149 G HN 1.178 nan 8.290 nan 0.000 0.501 150 V N 1.753 121.627 119.914 -0.067 0.000 2.614 150 V HA 0.215 4.348 4.120 0.021 0.000 0.291 150 V C 0.658 176.700 176.094 -0.087 0.000 1.049 150 V CA -0.253 62.006 62.300 -0.068 0.000 1.038 150 V CB 1.182 32.970 31.823 -0.059 0.000 0.980 150 V HN 0.549 nan 8.190 nan 0.000 0.481 151 I N 4.641 125.158 120.570 -0.090 0.000 2.406 151 I HA 0.349 4.532 4.170 0.021 0.000 0.293 151 I C 0.726 176.787 176.117 -0.093 0.000 1.101 151 I CA 0.461 61.702 61.300 -0.099 0.000 1.334 151 I CB 0.418 38.358 38.000 -0.099 0.000 1.421 151 I HN 0.734 nan 8.210 nan 0.000 0.513 152 A N 7.659 130.417 122.820 -0.103 0.000 2.312 152 A HA 0.653 4.986 4.320 0.021 0.000 0.326 152 A C -0.182 177.361 177.584 -0.068 0.000 1.172 152 A CA -0.657 51.328 52.037 -0.085 0.000 0.821 152 A CB 0.722 19.665 19.000 -0.096 0.000 1.166 152 A HN 0.666 nan 8.150 nan 0.000 0.493 153 L N 1.478 122.672 121.223 -0.048 0.000 2.490 153 L HA 0.348 4.701 4.340 0.021 0.000 0.274 153 L C 0.747 177.618 176.870 0.002 0.000 1.201 153 L CA 0.128 54.952 54.840 -0.028 0.000 0.869 153 L CB 0.713 42.753 42.059 -0.031 0.000 1.123 153 L HN 0.843 nan 8.230 nan 0.000 0.484 154 A N 2.927 125.774 122.820 0.045 0.000 2.423 154 A HA 0.814 5.147 4.320 0.021 0.000 0.304 154 A C -0.373 177.268 177.584 0.095 0.000 1.104 154 A CA -0.543 51.558 52.037 0.107 0.000 0.757 154 A CB 1.412 20.564 19.000 0.254 0.000 1.313 154 A HN 0.750 nan 8.150 nan 0.000 0.423 155 A N 1.923 124.800 122.820 0.094 0.000 2.520 155 A HA 0.544 4.877 4.320 0.021 0.000 0.245 155 A C -2.029 175.591 177.584 0.059 0.000 1.072 155 A CA -0.586 51.487 52.037 0.061 0.000 0.761 155 A CB -0.947 18.082 19.000 0.049 0.000 1.004 155 A HN 0.580 nan 8.150 nan 0.000 0.499 156 P HA 0.000 nan 4.420 nan 0.000 0.216 156 P CA 0.000 63.120 63.100 0.033 0.000 0.800 156 P CB 0.000 31.720 31.700 0.032 0.000 0.726