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 3kf2_1_A DATA FIRST_RESID 28 DATA SEQUENCE QVEGEVQIVS TATQTFLATC INGVCWTVYH GAGTRTIASP KGPVIQMYTN DATA SEQUENCE VDQDLVGWPA PQGSRSLTPC TCGSSDLYLV TRHADVIPVR RRGDSRGSLL DATA SEQUENCE SPRPISYLKG SSGGPLLCPA GHAVGLFRAA VCTRGVAKAV DFIPVENLET DATA SEQUENCE TMRS 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 28 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 175.998 176.000 -0.004 0.000 1.003 28 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 28 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 29 V N 1.746 121.657 119.914 -0.003 0.000 2.715 29 V HA 0.465 4.585 4.120 -0.000 0.000 0.299 29 V C -0.285 175.807 176.094 -0.002 0.000 1.054 29 V CA 0.267 62.566 62.300 -0.001 0.000 1.077 29 V CB 1.159 32.982 31.823 -0.001 0.000 0.972 29 V HN 0.797 nan 8.190 nan 0.000 0.484 30 E N 3.543 123.743 120.200 0.001 0.000 2.222 30 E HA 0.691 5.041 4.350 -0.000 0.000 0.272 30 E C 0.093 176.696 176.600 0.005 0.000 0.982 30 E CA -0.369 56.032 56.400 0.002 0.000 0.842 30 E CB 1.880 31.582 29.700 0.004 0.000 1.144 30 E HN 1.059 nan 8.360 nan 0.000 0.397 31 G N 0.842 109.644 108.800 0.005 0.000 2.420 31 G HA2 0.258 4.218 3.960 -0.000 0.000 0.331 31 G HA3 0.258 4.218 3.960 -0.000 0.000 0.331 31 G C -0.156 174.756 174.900 0.020 0.000 1.168 31 G CA -0.415 44.690 45.100 0.010 0.000 0.936 31 G HN 0.436 nan 8.290 nan 0.000 0.479 32 E N -0.207 120.011 120.200 0.031 0.000 2.318 32 E HA 0.101 4.451 4.350 -0.000 0.000 0.193 32 E C 0.702 177.338 176.600 0.060 0.000 0.998 32 E CA 0.283 56.712 56.400 0.049 0.000 0.859 32 E CB 0.667 30.400 29.700 0.055 0.000 0.812 32 E HN 0.222 nan 8.360 nan 0.000 0.492 33 V N 2.989 122.931 119.914 0.045 0.000 2.459 33 V HA 0.237 4.357 4.120 -0.000 0.000 0.295 33 V C -0.526 175.580 176.094 0.020 0.000 1.029 33 V CA -0.922 61.407 62.300 0.048 0.000 0.874 33 V CB 1.504 33.353 31.823 0.044 0.000 0.985 33 V HN 0.089 nan 8.190 nan 0.000 0.438 34 Q N 4.820 124.629 119.800 0.016 0.000 2.309 34 Q HA 0.624 4.964 4.340 -0.000 0.000 0.264 34 Q C -0.847 175.117 176.000 -0.060 0.000 1.008 34 Q CA -0.731 55.054 55.803 -0.029 0.000 0.853 34 Q CB 2.425 31.132 28.738 -0.051 0.000 1.314 34 Q HN 0.659 nan 8.270 nan 0.000 0.448 35 I N 1.560 122.079 120.570 -0.085 0.000 2.371 35 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 35 I C -0.241 175.764 176.117 -0.186 0.000 1.028 35 I CA -0.929 60.299 61.300 -0.120 0.000 1.345 35 I CB 1.268 39.212 38.000 -0.093 0.000 1.407 35 I HN 0.264 nan 8.210 nan 0.000 0.501 36 V N 5.035 124.769 119.914 -0.300 0.000 2.925 36 V HA 0.539 4.659 4.120 -0.000 0.000 0.311 36 V C -0.477 175.308 176.094 -0.516 0.000 1.104 36 V CA -0.225 61.808 62.300 -0.445 0.000 0.954 36 V CB 2.659 34.136 31.823 -0.575 0.000 1.022 36 V HN 0.841 nan 8.190 nan 0.000 0.427 37 S N 1.506 116.991 115.700 -0.358 0.000 2.546 37 S HA 0.799 5.269 4.470 -0.000 0.000 0.274 37 S C -0.416 174.144 174.600 -0.067 0.000 1.121 37 S CA -0.576 57.518 58.200 -0.177 0.000 0.887 37 S CB 2.256 65.399 63.200 -0.095 0.000 1.094 37 S HN 1.028 nan 8.310 nan 0.000 0.474 38 T N -1.206 113.385 114.554 0.063 0.000 2.883 38 T HA 0.773 5.122 4.350 -0.000 0.000 0.284 38 T C 1.332 176.066 174.700 0.057 0.000 1.041 38 T CA -0.233 61.916 62.100 0.082 0.000 1.007 38 T CB 0.961 69.923 68.868 0.157 0.000 1.220 38 T HN 0.556 nan 8.240 nan 0.000 0.552 39 A N 0.623 123.469 122.820 0.044 0.000 1.986 39 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 39 A C 2.291 179.901 177.584 0.043 0.000 1.171 39 A CA 2.561 54.618 52.037 0.033 0.000 0.640 39 A CB -1.619 17.396 19.000 0.025 0.000 0.811 39 A HN 1.129 nan 8.150 nan 0.000 0.451 40 T N -3.574 111.016 114.554 0.060 0.000 2.990 40 T HA 0.287 4.636 4.350 -0.000 0.000 0.249 40 T C 0.670 175.419 174.700 0.082 0.000 1.039 40 T CA 0.379 62.515 62.100 0.059 0.000 1.036 40 T CB -0.051 68.845 68.868 0.048 0.000 0.994 40 T HN 0.731 nan 8.240 nan 0.000 0.489 41 Q N -0.217 119.659 119.800 0.126 0.000 2.857 41 Q HA 0.699 5.039 4.340 -0.000 0.000 0.319 41 Q C -1.499 174.636 176.000 0.225 0.000 0.963 41 Q CA -1.074 54.833 55.803 0.173 0.000 0.770 41 Q CB 1.721 30.568 28.738 0.181 0.000 1.492 41 Q HN 0.014 nan 8.270 nan 0.000 0.493 42 T N 0.162 114.876 114.554 0.267 0.000 2.993 42 T HA 0.724 5.074 4.350 -0.000 0.000 0.312 42 T C -1.756 173.132 174.700 0.313 0.000 1.115 42 T CA -0.425 61.777 62.100 0.170 0.000 1.027 42 T CB 0.963 69.858 68.868 0.044 0.000 1.116 42 T HN 0.574 nan 8.240 nan 0.000 0.464 43 F N 2.282 122.245 119.950 0.022 0.000 3.360 43 F HA 0.817 5.344 4.527 -0.000 0.000 0.327 43 F C -2.182 173.641 175.800 0.038 0.000 1.186 43 F CA -1.438 56.583 58.000 0.036 0.000 0.903 43 F CB 0.691 39.714 39.000 0.038 0.000 1.533 43 F HN 0.460 nan 8.300 nan 0.000 0.515 44 L N 1.045 122.390 121.223 0.203 0.000 2.323 44 L HA 0.919 5.259 4.340 -0.000 0.000 0.265 44 L C -0.567 176.408 176.870 0.174 0.000 1.012 44 L CA -1.187 53.710 54.840 0.095 0.000 0.820 44 L CB 1.867 44.009 42.059 0.138 0.000 1.334 44 L HN 0.990 nan 8.230 nan 0.000 0.427 45 A N 0.585 123.477 122.820 0.121 0.000 2.423 45 A HA 0.916 5.236 4.320 -0.000 0.000 0.304 45 A C -0.888 176.810 177.584 0.190 0.000 1.104 45 A CA -0.469 51.699 52.037 0.218 0.000 0.757 45 A CB 1.986 21.135 19.000 0.248 0.000 1.313 45 A HN 0.590 nan 8.150 nan 0.000 0.423 46 T N 0.634 115.339 114.554 0.251 0.000 2.921 46 T HA 0.410 4.760 4.350 -0.000 0.000 0.297 46 T C -0.825 174.047 174.700 0.286 0.000 1.013 46 T CA -0.237 61.998 62.100 0.224 0.000 0.990 46 T CB 0.788 69.781 68.868 0.208 0.000 1.023 46 T HN 0.713 nan 8.240 nan 0.000 0.447 47 C N 4.192 123.614 119.300 0.203 0.000 2.394 47 C HA 0.678 5.138 4.460 -0.000 0.000 0.362 47 C C 0.212 175.340 174.990 0.231 0.000 1.268 47 C CA -0.723 58.412 59.018 0.195 0.000 1.828 47 C CB -1.699 26.104 27.740 0.105 0.000 2.442 47 C HN 0.733 nan 8.230 nan 0.000 0.549 48 I N 3.822 124.601 120.570 0.349 0.000 2.569 48 I HA 0.324 4.493 4.170 -0.000 0.000 0.290 48 I C -0.437 175.878 176.117 0.331 0.000 1.088 48 I CA -0.306 61.182 61.300 0.314 0.000 1.047 48 I CB 1.579 39.759 38.000 0.300 0.000 1.237 48 I HN 0.602 nan 8.210 nan 0.000 0.421 49 N N 4.700 123.512 118.700 0.186 0.000 2.714 49 N HA -0.206 4.534 4.740 -0.000 0.000 0.252 49 N C 0.913 176.503 175.510 0.133 0.000 1.014 49 N CA 1.431 54.572 53.050 0.151 0.000 0.735 49 N CB -1.004 37.584 38.487 0.169 0.000 0.924 49 N HN 1.207 nan 8.380 nan 0.000 0.540 50 G N -3.144 105.712 108.800 0.092 0.000 2.184 50 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 50 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 50 G C 0.020 174.923 174.900 0.005 0.000 0.975 50 G CA 0.503 45.633 45.100 0.049 0.000 0.642 50 G HN 0.557 nan 8.290 nan 0.000 0.536 51 V N 0.208 120.101 119.914 -0.035 0.000 2.513 51 V HA 0.581 4.701 4.120 -0.000 0.000 0.299 51 V C 0.686 176.569 176.094 -0.352 0.000 1.035 51 V CA -0.566 61.552 62.300 -0.304 0.000 0.889 51 V CB 1.811 33.213 31.823 -0.702 0.000 0.988 51 V HN 0.544 nan 8.190 nan 0.000 0.440 52 C N 6.237 125.395 119.300 -0.237 0.000 2.281 52 C HA 0.594 5.054 4.460 -0.000 0.000 0.336 52 C C -0.562 174.428 174.990 0.000 0.000 1.217 52 C CA -0.840 58.180 59.018 0.003 0.000 1.730 52 C CB -1.333 26.512 27.740 0.175 0.000 2.338 52 C HN 0.832 nan 8.230 nan 0.000 0.521 53 W N 4.391 125.805 121.300 0.190 0.000 2.551 53 W HA 0.643 5.303 4.660 -0.001 0.000 0.330 53 W C 0.537 177.144 176.519 0.146 0.000 1.063 53 W CA -0.289 57.123 57.345 0.111 0.000 1.222 53 W CB 1.794 31.296 29.460 0.070 0.000 1.349 53 W HN 0.655 nan 8.180 nan 0.000 0.536 54 T N 0.156 114.921 114.554 0.351 0.000 2.671 54 T HA 0.450 4.800 4.350 -0.000 0.000 0.300 54 T C -1.223 173.563 174.700 0.143 0.000 1.238 54 T CA -0.733 61.546 62.100 0.298 0.000 1.020 54 T CB 0.554 69.709 68.868 0.479 0.000 1.503 54 T HN 0.369 nan 8.240 nan 0.000 0.497 55 V N 2.529 122.459 119.914 0.027 0.000 2.488 55 V HA 0.386 4.506 4.120 -0.000 0.000 0.277 55 V C 1.151 177.103 176.094 -0.237 0.000 1.046 55 V CA -0.325 61.851 62.300 -0.206 0.000 0.986 55 V CB 0.165 31.625 31.823 -0.605 0.000 0.989 55 V HN 0.922 nan 8.190 nan 0.000 0.475 56 Y N 4.837 125.016 120.300 -0.202 0.000 2.193 56 Y HA -0.276 4.274 4.550 -0.000 0.000 0.285 56 Y C 2.497 178.299 175.900 -0.163 0.000 1.166 56 Y CA 2.510 60.526 58.100 -0.140 0.000 1.181 56 Y CB -0.175 38.247 38.460 -0.063 0.000 0.976 56 Y HN 0.922 nan 8.280 nan 0.000 0.520 57 H N -2.554 116.503 119.070 -0.023 0.000 2.561 57 H HA 0.092 4.648 4.556 -0.000 0.000 0.278 57 H C 1.793 176.937 175.328 -0.307 0.000 1.014 57 H CA 0.915 56.889 56.048 -0.123 0.000 1.211 57 H CB -0.262 29.457 29.762 -0.071 0.000 1.365 57 H HN 0.473 nan 8.280 nan 0.000 0.594 58 G N 0.381 108.764 108.800 -0.694 0.000 2.763 58 G HA2 0.168 4.128 3.960 -0.000 0.000 0.205 58 G HA3 0.168 4.128 3.960 -0.000 0.000 0.205 58 G C 1.799 176.413 174.900 -0.476 0.000 1.137 58 G CA 0.420 44.932 45.100 -0.980 0.000 0.839 58 G HN 0.482 nan 8.290 nan 0.000 0.596 59 A N 0.054 122.734 122.820 -0.232 0.000 2.016 59 A HA 0.454 4.774 4.320 -0.000 0.000 0.217 59 A C 2.141 179.662 177.584 -0.105 0.000 1.162 59 A CA 1.657 53.783 52.037 0.148 0.000 0.662 59 A CB -0.881 18.317 19.000 0.330 0.000 0.812 59 A HN 1.700 nan 8.150 nan 0.000 0.450 60 G N -1.348 107.161 108.800 -0.485 0.000 2.622 60 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.307 60 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.307 60 G C 0.902 175.482 174.900 -0.533 0.000 1.226 60 G CA 1.057 45.648 45.100 -0.850 0.000 0.997 60 G HN 0.805 nan 8.290 nan 0.000 0.551 61 T N 1.693 116.132 114.554 -0.192 0.000 3.085 61 T HA 0.327 4.677 4.350 -0.000 0.000 0.264 61 T C 1.224 175.968 174.700 0.074 0.000 1.019 61 T CA 0.457 62.562 62.100 0.009 0.000 0.910 61 T CB -0.149 68.763 68.868 0.072 0.000 1.059 61 T HN 0.537 nan 8.240 nan 0.000 0.542 62 R N 2.305 122.868 120.500 0.105 0.000 2.811 62 R HA 0.223 4.563 4.340 -0.000 0.000 0.265 62 R C 0.854 177.353 176.300 0.332 0.000 1.026 62 R CA 0.253 56.462 56.100 0.182 0.000 1.142 62 R CB 0.265 30.675 30.300 0.185 0.000 1.027 62 R HN 0.326 nan 8.270 nan 0.000 0.465 63 T N -0.920 113.768 114.554 0.223 0.000 2.849 63 T HA 0.402 4.751 4.350 -0.000 0.000 0.284 63 T C 0.443 175.135 174.700 -0.012 0.000 1.004 63 T CA -0.800 61.423 62.100 0.206 0.000 1.021 63 T CB 0.895 69.806 68.868 0.071 0.000 1.013 63 T HN 0.447 nan 8.240 nan 0.000 0.527 64 I N 1.010 121.357 120.570 -0.371 0.000 2.460 64 I HA 0.586 4.756 4.170 -0.000 0.000 0.298 64 I C 0.470 176.364 176.117 -0.372 0.000 0.989 64 I CA -1.226 59.651 61.300 -0.705 0.000 1.173 64 I CB 1.336 38.449 38.000 -1.478 0.000 1.338 64 I HN 1.006 nan 8.210 nan 0.000 0.456 65 A N 5.160 127.799 122.820 -0.303 0.000 2.407 65 A HA 0.543 4.863 4.320 -0.000 0.000 0.248 65 A C -0.180 177.296 177.584 -0.180 0.000 1.082 65 A CA 0.156 52.078 52.037 -0.192 0.000 0.785 65 A CB 0.283 19.189 19.000 -0.157 0.000 1.020 65 A HN 0.783 nan 8.150 nan 0.000 0.489 66 S N 1.216 116.840 115.700 -0.125 0.000 2.579 66 S HA 0.697 5.167 4.470 -0.000 0.000 0.272 66 S C -2.402 172.154 174.600 -0.074 0.000 1.141 66 S CA -0.772 57.367 58.200 -0.101 0.000 0.843 66 S CB 1.631 64.775 63.200 -0.094 0.000 1.122 66 S HN 0.411 nan 8.310 nan 0.000 0.468 67 P HA 0.028 nan 4.420 nan 0.000 0.228 67 P C 0.378 177.653 177.300 -0.041 0.000 1.151 67 P CA 0.927 63.998 63.100 -0.048 0.000 0.770 67 P CB -0.050 31.625 31.700 -0.042 0.000 0.786 68 K N -0.475 119.899 120.400 -0.042 0.000 2.372 68 K HA 0.384 4.704 4.320 -0.000 0.000 0.200 68 K C 0.844 177.423 176.600 -0.035 0.000 1.022 68 K CA 0.270 56.536 56.287 -0.035 0.000 1.125 68 K CB 0.551 33.032 32.500 -0.031 0.000 0.855 68 K HN 0.165 nan 8.250 nan 0.000 0.524 69 G N 2.593 111.367 108.800 -0.043 0.000 2.525 69 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.685 69 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.685 69 G C -3.062 171.807 174.900 -0.051 0.000 1.290 69 G CA -1.271 43.804 45.100 -0.041 0.000 0.915 69 G HN -0.115 nan 8.290 nan 0.000 0.548 70 P HA 0.437 nan 4.420 nan 0.000 0.268 70 P C -0.166 177.113 177.300 -0.036 0.000 1.205 70 P CA -0.040 63.029 63.100 -0.051 0.000 0.771 70 P CB 1.244 32.928 31.700 -0.027 0.000 0.858 71 V N 4.442 124.328 119.914 -0.046 0.000 2.555 71 V HA 0.275 4.395 4.120 -0.000 0.000 0.302 71 V C 0.786 176.938 176.094 0.097 0.000 1.038 71 V CA -0.847 61.451 62.300 -0.003 0.000 0.887 71 V CB 1.623 33.425 31.823 -0.035 0.000 0.991 71 V HN 0.405 nan 8.190 nan 0.000 0.434 72 I N 2.940 123.574 120.570 0.106 0.000 2.638 72 I HA 0.169 4.339 4.170 -0.000 0.000 0.286 72 I C 0.861 177.093 176.117 0.192 0.000 1.088 72 I CA 0.455 61.835 61.300 0.133 0.000 1.397 72 I CB 0.934 38.962 38.000 0.046 0.000 1.414 72 I HN 0.656 nan 8.210 nan 0.000 0.566 73 Q N 5.581 125.462 119.800 0.135 0.000 2.286 73 Q HA 0.009 4.348 4.340 -0.000 0.000 0.290 73 Q C 0.766 176.661 176.000 -0.175 0.000 1.049 73 Q CA 0.496 56.224 55.803 -0.125 0.000 0.923 73 Q CB 0.637 29.229 28.738 -0.243 0.000 1.183 73 Q HN 0.649 nan 8.270 nan 0.000 0.383 74 M N 1.562 120.979 119.600 -0.305 0.000 2.236 74 M HA -0.031 4.449 4.480 -0.000 0.000 0.266 74 M C -0.453 175.390 176.300 -0.761 0.000 1.070 74 M CA 1.287 56.247 55.300 -0.567 0.000 1.137 74 M CB 0.459 32.586 32.600 -0.789 0.000 1.378 74 M HN 0.515 nan 8.290 nan 0.000 0.426 75 Y N -1.078 119.134 120.300 -0.146 0.000 2.477 75 Y HA 0.431 4.981 4.550 -0.000 0.000 0.347 75 Y C -0.545 175.318 175.900 -0.061 0.000 0.981 75 Y CA -1.322 56.745 58.100 -0.054 0.000 1.033 75 Y CB 1.770 40.260 38.460 0.049 0.000 1.245 75 Y HN -0.254 nan 8.280 nan 0.000 0.455 76 T N 2.716 117.358 114.554 0.147 0.000 3.011 76 T HA 0.290 4.640 4.350 -0.000 0.000 0.303 76 T C -1.392 173.343 174.700 0.057 0.000 0.997 76 T CA -0.941 61.213 62.100 0.090 0.000 1.007 76 T CB 0.848 69.758 68.868 0.070 0.000 1.017 76 T HN 0.526 nan 8.240 nan 0.000 0.443 77 N N 3.138 121.847 118.700 0.016 0.000 2.675 77 N HA 0.181 4.921 4.740 -0.000 0.000 0.254 77 N C 0.945 176.357 175.510 -0.163 0.000 1.224 77 N CA -0.346 52.674 53.050 -0.050 0.000 0.777 77 N CB 1.122 39.608 38.487 -0.002 0.000 1.256 77 N HN 0.304 nan 8.380 nan 0.000 0.531 78 V N 1.262 120.984 119.914 -0.320 0.000 2.392 78 V HA -0.184 3.935 4.120 -0.000 0.000 0.249 78 V C 1.630 177.563 176.094 -0.268 0.000 1.059 78 V CA 1.493 63.478 62.300 -0.526 0.000 1.051 78 V CB -0.205 31.277 31.823 -0.567 0.000 0.658 78 V HN 0.482 nan 8.190 nan 0.000 0.455 79 D N 0.163 120.462 120.400 -0.169 0.000 2.097 79 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 79 D C 2.306 178.553 176.300 -0.089 0.000 0.989 79 D CA 1.254 55.187 54.000 -0.111 0.000 0.827 79 D CB -0.246 40.503 40.800 -0.086 0.000 0.966 79 D HN 0.481 nan 8.370 nan 0.000 0.456 80 Q N 0.397 120.147 119.800 -0.083 0.000 2.444 80 Q HA -0.038 4.302 4.340 -0.000 0.000 0.206 80 Q C -0.071 175.902 176.000 -0.044 0.000 0.948 80 Q CA 0.322 56.084 55.803 -0.068 0.000 0.946 80 Q CB 0.223 28.916 28.738 -0.076 0.000 1.027 80 Q HN 0.176 nan 8.270 nan 0.000 0.513 81 D N -0.036 120.340 120.400 -0.040 0.000 2.835 81 D HA -0.164 4.476 4.640 -0.000 0.000 0.230 81 D C -1.222 175.114 176.300 0.059 0.000 1.130 81 D CA 0.351 54.370 54.000 0.032 0.000 0.738 81 D CB -1.049 39.798 40.800 0.078 0.000 1.090 81 D HN 0.234 nan 8.370 nan 0.000 0.433 82 L N 0.602 121.855 121.223 0.051 0.000 2.356 82 L HA 0.666 5.006 4.340 -0.000 0.000 0.277 82 L C 0.002 176.961 176.870 0.148 0.000 0.996 82 L CA -0.908 53.986 54.840 0.090 0.000 0.822 82 L CB 1.799 43.880 42.059 0.037 0.000 1.256 82 L HN 0.034 nan 8.230 nan 0.000 0.413 83 V N 1.089 121.084 119.914 0.134 0.000 3.001 83 V HA 1.025 5.145 4.120 -0.000 0.000 0.314 83 V C -0.396 175.659 176.094 -0.065 0.000 1.099 83 V CA -0.373 61.917 62.300 -0.017 0.000 0.989 83 V CB 1.899 33.562 31.823 -0.268 0.000 1.040 83 V HN 0.796 nan 8.190 nan 0.000 0.434 84 G N 2.509 111.131 108.800 -0.296 0.000 2.662 84 G HA2 0.644 4.604 3.960 -0.000 0.000 0.302 84 G HA3 0.644 4.604 3.960 -0.000 0.000 0.302 84 G C -1.400 173.164 174.900 -0.559 0.000 1.389 84 G CA -0.589 44.191 45.100 -0.533 0.000 0.998 84 G HN 0.751 nan 8.290 nan 0.000 0.502 85 W N 0.628 121.798 121.300 -0.218 0.000 2.762 85 W HA 0.438 5.097 4.660 -0.000 0.000 0.355 85 W C -2.368 174.025 176.519 -0.209 0.000 1.124 85 W CA -2.086 55.153 57.345 -0.177 0.000 1.141 85 W CB 1.722 31.116 29.460 -0.109 0.000 1.432 85 W HN 0.278 nan 8.180 nan 0.000 0.586 86 P HA 0.089 nan 4.420 nan 0.000 0.268 86 P C -0.244 177.069 177.300 0.021 0.000 1.205 86 P CA 0.213 63.318 63.100 0.008 0.000 0.771 86 P CB 0.369 32.068 31.700 -0.002 0.000 0.858 87 A N 5.427 128.245 122.820 -0.004 0.000 2.511 87 A HA 0.335 4.655 4.320 -0.000 0.000 0.242 87 A C -1.679 175.896 177.584 -0.016 0.000 1.069 87 A CA -0.637 51.401 52.037 0.001 0.000 0.763 87 A CB -1.166 17.838 19.000 0.006 0.000 1.001 87 A HN 0.437 nan 8.150 nan 0.000 0.498 88 P HA 0.181 nan 4.420 nan 0.000 0.276 88 P C -0.752 176.525 177.300 -0.038 0.000 1.261 88 P CA -0.543 62.524 63.100 -0.055 0.000 0.800 88 P CB 0.416 32.064 31.700 -0.087 0.000 1.066 89 Q N -0.156 119.619 119.800 -0.042 0.000 2.315 89 Q HA 0.255 4.595 4.340 -0.000 0.000 0.289 89 Q C 1.412 177.394 176.000 -0.031 0.000 1.044 89 Q CA 1.561 57.345 55.803 -0.032 0.000 0.920 89 Q CB -0.456 28.261 28.738 -0.034 0.000 1.214 89 Q HN 0.941 nan 8.270 nan 0.000 0.392 90 G N 1.142 109.929 108.800 -0.021 0.000 2.175 90 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 90 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 90 G C 0.224 175.116 174.900 -0.013 0.000 0.982 90 G CA 0.395 45.484 45.100 -0.019 0.000 0.641 90 G HN 0.858 nan 8.290 nan 0.000 0.527 91 S N -1.074 114.621 115.700 -0.008 0.000 2.739 91 S HA 0.898 5.368 4.470 -0.000 0.000 0.306 91 S C -0.219 174.388 174.600 0.011 0.000 1.115 91 S CA -0.345 57.857 58.200 0.003 0.000 0.985 91 S CB 2.802 66.005 63.200 0.005 0.000 1.133 91 S HN 0.752 nan 8.310 nan 0.000 0.541 92 R N -0.092 120.421 120.500 0.022 0.000 2.604 92 R HA 0.453 4.793 4.340 -0.000 0.000 0.270 92 R C -1.391 174.933 176.300 0.040 0.000 1.052 92 R CA -0.315 55.800 56.100 0.026 0.000 0.902 92 R CB 2.249 32.563 30.300 0.023 0.000 1.233 92 R HN 0.762 nan 8.270 nan 0.000 0.455 93 S N 2.965 118.690 115.700 0.042 0.000 2.565 93 S HA 0.358 4.828 4.470 -0.000 0.000 0.274 93 S C -0.058 174.569 174.600 0.046 0.000 1.309 93 S CA -0.514 57.720 58.200 0.057 0.000 1.043 93 S CB 0.684 63.920 63.200 0.060 0.000 0.939 93 S HN 0.365 nan 8.310 nan 0.000 0.504 94 L N 2.955 124.214 121.223 0.060 0.000 2.371 94 L HA 0.317 4.656 4.340 -0.000 0.000 0.272 94 L C 0.992 177.857 176.870 -0.008 0.000 1.124 94 L CA -0.386 54.477 54.840 0.039 0.000 0.816 94 L CB 1.261 43.360 42.059 0.066 0.000 1.129 94 L HN 0.667 nan 8.230 nan 0.000 0.448 95 T N 2.233 116.723 114.554 -0.106 0.000 2.889 95 T HA 0.445 4.795 4.350 -0.000 0.000 0.291 95 T C -2.484 172.090 174.700 -0.209 0.000 0.995 95 T CA -1.738 60.232 62.100 -0.217 0.000 1.092 95 T CB 1.513 70.162 68.868 -0.366 0.000 0.954 95 T HN 0.242 nan 8.240 nan 0.000 0.506 96 P HA 0.209 nan 4.420 nan 0.000 0.271 96 P C 0.023 177.324 177.300 0.002 0.000 1.218 96 P CA -0.774 62.301 63.100 -0.042 0.000 0.780 96 P CB 0.268 31.950 31.700 -0.030 0.000 0.901 97 C N 2.855 122.202 119.300 0.079 0.000 2.653 97 C HA 0.237 4.697 4.460 -0.000 0.000 0.421 97 C C 1.675 176.718 174.990 0.087 0.000 1.334 97 C CA 1.142 60.240 59.018 0.135 0.000 1.885 97 C CB -1.289 26.507 27.740 0.093 0.000 2.645 97 C HN 0.802 nan 8.230 nan 0.000 0.601 98 T N 1.332 115.951 114.554 0.108 0.000 3.041 98 T HA 0.149 4.499 4.350 -0.000 0.000 0.276 98 T C 0.664 175.398 174.700 0.056 0.000 0.948 98 T CA 0.409 62.549 62.100 0.067 0.000 0.885 98 T CB -1.000 67.904 68.868 0.060 0.000 1.175 98 T HN 0.993 nan 8.240 nan 0.000 0.529 99 C N 1.265 120.601 119.300 0.060 0.000 2.640 99 C HA 0.829 5.289 4.460 -0.000 0.000 0.330 99 C C 1.831 176.839 174.990 0.031 0.000 1.416 99 C CA 0.160 59.199 59.018 0.035 0.000 2.396 99 C CB -0.357 27.394 27.740 0.019 0.000 2.330 99 C HN 0.539 nan 8.230 nan 0.000 0.704 100 G N 0.561 109.375 108.800 0.023 0.000 4.044 100 G HA2 0.372 4.332 3.960 -0.000 0.000 0.297 100 G HA3 0.372 4.332 3.960 -0.000 0.000 0.297 100 G C 0.243 175.154 174.900 0.020 0.000 1.101 100 G CA 0.416 45.530 45.100 0.023 0.000 0.884 100 G HN 1.004 nan 8.290 nan 0.000 0.538 101 S N 0.152 115.862 115.700 0.016 0.000 2.584 101 S HA 0.324 4.794 4.470 -0.000 0.000 0.270 101 S C 1.528 176.128 174.600 0.001 0.000 1.346 101 S CA 0.498 58.704 58.200 0.009 0.000 1.018 101 S CB 0.923 64.130 63.200 0.012 0.000 0.899 101 S HN 0.493 nan 8.310 nan 0.000 0.542 102 S N 1.275 116.970 115.700 -0.009 0.000 2.629 102 S HA 0.269 4.739 4.470 -0.000 0.000 0.236 102 S C -0.736 173.826 174.600 -0.064 0.000 1.010 102 S CA -0.665 57.522 58.200 -0.021 0.000 0.981 102 S CB -0.001 63.200 63.200 0.001 0.000 0.919 102 S HN 0.693 nan 8.310 nan 0.000 0.514 103 D N 2.838 123.193 120.400 -0.074 0.000 2.365 103 D HA 0.428 5.068 4.640 -0.000 0.000 0.237 103 D C -0.190 175.943 176.300 -0.278 0.000 1.190 103 D CA 0.020 53.921 54.000 -0.166 0.000 0.867 103 D CB 1.244 42.004 40.800 -0.067 0.000 1.050 103 D HN 0.351 nan 8.370 nan 0.000 0.491 104 L N 1.611 122.552 121.223 -0.471 0.000 2.303 104 L HA 0.545 4.885 4.340 -0.000 0.000 0.266 104 L C -0.854 175.527 176.870 -0.815 0.000 1.011 104 L CA -1.171 53.404 54.840 -0.441 0.000 0.818 104 L CB 1.213 43.091 42.059 -0.302 0.000 1.326 104 L HN 0.231 nan 8.230 nan 0.000 0.435 105 Y N 1.127 121.376 120.300 -0.085 0.000 2.354 105 Y HA 0.459 5.009 4.550 0.000 0.000 0.330 105 Y C -0.585 175.265 175.900 -0.083 0.000 1.011 105 Y CA -0.622 57.438 58.100 -0.067 0.000 1.099 105 Y CB 2.033 40.466 38.460 -0.044 0.000 1.179 105 Y HN 0.278 nan 8.280 nan 0.000 0.442 106 L N 4.499 125.723 121.223 0.002 0.000 2.292 106 L HA 0.725 5.065 4.340 -0.000 0.000 0.284 106 L C -1.016 175.841 176.870 -0.023 0.000 1.065 106 L CA -0.488 54.311 54.840 -0.070 0.000 0.806 106 L CB 0.999 42.941 42.059 -0.196 0.000 1.175 106 L HN 0.439 nan 8.230 nan 0.000 0.431 107 V N 4.223 124.126 119.914 -0.019 0.000 2.398 107 V HA 0.527 4.647 4.120 -0.000 0.000 0.286 107 V C 0.527 176.602 176.094 -0.032 0.000 1.026 107 V CA -0.256 62.041 62.300 -0.005 0.000 0.868 107 V CB 1.287 33.121 31.823 0.019 0.000 0.982 107 V HN 0.948 nan 8.190 nan 0.000 0.443 108 T N 2.064 116.583 114.554 -0.058 0.000 2.884 108 T HA 0.375 4.725 4.350 -0.000 0.000 0.277 108 T C 1.143 175.775 174.700 -0.112 0.000 0.976 108 T CA -0.430 61.612 62.100 -0.097 0.000 0.956 108 T CB 1.057 69.819 68.868 -0.176 0.000 1.113 108 T HN 0.707 nan 8.240 nan 0.000 0.554 109 R N -0.435 119.945 120.500 -0.201 0.000 2.237 109 R HA 0.004 4.343 4.340 -0.000 0.000 0.219 109 R C 1.275 177.354 176.300 -0.369 0.000 1.080 109 R CA 1.156 57.092 56.100 -0.274 0.000 0.995 109 R CB -0.664 29.446 30.300 -0.317 0.000 0.875 109 R HN 0.677 nan 8.270 nan 0.000 0.462 110 H N 0.513 119.536 119.070 -0.078 0.000 2.524 110 H HA 0.368 4.924 4.556 -0.000 0.000 0.280 110 H C 0.782 176.077 175.328 -0.055 0.000 1.018 110 H CA 0.262 56.266 56.048 -0.073 0.000 1.165 110 H CB 0.636 30.331 29.762 -0.111 0.000 1.411 110 H HN 0.407 nan 8.280 nan 0.000 0.569 111 A N 0.909 123.732 122.820 0.005 0.000 2.847 111 A HA -0.206 4.114 4.320 -0.000 0.000 0.263 111 A C -0.048 177.550 177.584 0.023 0.000 1.391 111 A CA 0.857 52.900 52.037 0.011 0.000 0.866 111 A CB -1.741 17.270 19.000 0.018 0.000 1.057 111 A HN 0.387 nan 8.150 nan 0.000 0.673 112 D N -0.624 119.786 120.400 0.016 0.000 2.313 112 D HA 0.450 5.090 4.640 -0.000 0.000 0.247 112 D C 0.278 176.606 176.300 0.047 0.000 1.094 112 D CA 0.757 54.784 54.000 0.044 0.000 0.925 112 D CB 1.819 42.642 40.800 0.038 0.000 1.188 112 D HN 0.879 nan 8.370 nan 0.000 0.430 113 V N 2.120 122.084 119.914 0.083 0.000 2.487 113 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 113 V C -0.637 175.539 176.094 0.136 0.000 1.028 113 V CA -0.725 61.630 62.300 0.092 0.000 0.860 113 V CB 1.327 33.192 31.823 0.070 0.000 0.991 113 V HN 0.461 nan 8.190 nan 0.000 0.427 114 I N 4.216 124.860 120.570 0.124 0.000 2.418 114 I HA 0.700 4.870 4.170 -0.000 0.000 0.287 114 I C -2.882 173.267 176.117 0.054 0.000 1.008 114 I CA -2.588 58.775 61.300 0.104 0.000 1.104 114 I CB 1.993 40.054 38.000 0.102 0.000 1.264 114 I HN 0.358 nan 8.210 nan 0.000 0.438 115 P HA 0.161 nan 4.420 nan 0.000 0.271 115 P C -0.345 176.844 177.300 -0.185 0.000 1.226 115 P CA -0.047 62.958 63.100 -0.158 0.000 0.765 115 P CB 1.281 32.954 31.700 -0.045 0.000 0.835 116 V N 2.962 122.707 119.914 -0.282 0.000 2.823 116 V HA 0.630 4.750 4.120 -0.000 0.000 0.312 116 V C -0.649 175.331 176.094 -0.191 0.000 1.072 116 V CA -1.062 61.134 62.300 -0.174 0.000 0.937 116 V CB 2.514 34.265 31.823 -0.119 0.000 1.013 116 V HN 0.301 nan 8.190 nan 0.000 0.430 117 R N 3.217 123.655 120.500 -0.102 0.000 2.312 117 R HA 0.445 4.785 4.340 -0.000 0.000 0.311 117 R C -0.112 176.176 176.300 -0.020 0.000 1.004 117 R CA -0.679 55.376 56.100 -0.075 0.000 0.902 117 R CB 1.322 31.594 30.300 -0.046 0.000 1.073 117 R HN 0.964 nan 8.270 nan 0.000 0.457 118 R N 2.920 123.415 120.500 -0.009 0.000 2.442 118 R HA 0.043 4.383 4.340 -0.000 0.000 0.291 118 R C 0.575 176.914 176.300 0.065 0.000 1.069 118 R CA 0.008 56.149 56.100 0.069 0.000 1.022 118 R CB 0.611 30.956 30.300 0.075 0.000 0.976 118 R HN 0.492 nan 8.270 nan 0.000 0.443 119 R N 2.358 122.911 120.500 0.089 0.000 2.164 119 R HA 0.263 4.602 4.340 -0.000 0.000 0.198 119 R C 0.628 176.948 176.300 0.033 0.000 1.028 119 R CA 0.805 56.934 56.100 0.048 0.000 1.083 119 R CB 0.661 30.985 30.300 0.040 0.000 1.026 119 R HN 0.778 nan 8.270 nan 0.000 0.514 120 G N 0.362 109.182 108.800 0.034 0.000 3.021 120 G HA2 0.212 4.172 3.960 -0.000 0.000 0.290 120 G HA3 0.212 4.172 3.960 -0.000 0.000 0.290 120 G C -0.683 174.214 174.900 -0.005 0.000 1.291 120 G CA -0.044 45.054 45.100 -0.002 0.000 0.834 120 G HN 0.056 nan 8.290 nan 0.000 0.564 121 D N -1.145 119.220 120.400 -0.059 0.000 2.347 121 D HA 0.082 4.722 4.640 -0.000 0.000 0.215 121 D C 1.549 177.638 176.300 -0.352 0.000 0.976 121 D CA 1.180 55.136 54.000 -0.073 0.000 0.884 121 D CB 0.535 41.306 40.800 -0.048 0.000 0.915 121 D HN 0.142 nan 8.370 nan 0.000 0.526 122 S N -1.255 114.139 115.700 -0.510 0.000 2.603 122 S HA 0.258 4.728 4.470 -0.000 0.000 0.232 122 S C 0.110 174.143 174.600 -0.944 0.000 1.016 122 S CA -0.574 57.090 58.200 -0.893 0.000 0.976 122 S CB 0.489 63.429 63.200 -0.434 0.000 0.921 122 S HN 0.105 nan 8.310 nan 0.000 0.516 123 R N 0.755 120.958 120.500 -0.494 0.000 2.651 123 R HA 0.686 5.026 4.340 -0.000 0.000 0.278 123 R C -0.740 175.708 176.300 0.246 0.000 1.010 123 R CA -0.218 55.850 56.100 -0.054 0.000 0.896 123 R CB 1.322 31.591 30.300 -0.051 0.000 1.211 123 R HN 0.104 nan 8.270 nan 0.000 0.456 124 G N 0.825 109.793 108.800 0.279 0.000 2.696 124 G HA2 0.482 4.442 3.960 -0.000 0.000 0.295 124 G HA3 0.482 4.442 3.960 -0.000 0.000 0.295 124 G C -1.557 173.407 174.900 0.106 0.000 1.398 124 G CA -0.625 44.591 45.100 0.195 0.000 0.920 124 G HN 0.673 nan 8.290 nan 0.000 0.492 125 S N 0.816 116.547 115.700 0.051 0.000 2.475 125 S HA 0.649 5.119 4.470 -0.000 0.000 0.298 125 S C 0.119 174.718 174.600 -0.001 0.000 1.119 125 S CA -0.852 57.365 58.200 0.028 0.000 1.085 125 S CB 1.479 64.689 63.200 0.018 0.000 1.028 125 S HN 0.619 nan 8.310 nan 0.000 0.489 126 L N 3.285 124.508 121.223 -0.000 0.000 2.455 126 L HA 0.125 4.464 4.340 -0.000 0.000 0.272 126 L C 1.431 178.287 176.870 -0.023 0.000 1.174 126 L CA -0.479 54.349 54.840 -0.020 0.000 0.869 126 L CB -0.153 41.900 42.059 -0.011 0.000 1.130 126 L HN 0.746 nan 8.230 nan 0.000 0.474 127 L N 1.768 122.969 121.223 -0.036 0.000 2.261 127 L HA -0.118 4.222 4.340 -0.000 0.000 0.216 127 L C 1.052 177.910 176.870 -0.020 0.000 1.114 127 L CA 1.145 55.968 54.840 -0.028 0.000 0.777 127 L CB -0.343 41.697 42.059 -0.031 0.000 0.910 127 L HN 0.784 nan 8.230 nan 0.000 0.440 128 S N -0.619 115.068 115.700 -0.022 0.000 2.511 128 S HA 0.407 4.877 4.470 -0.000 0.000 0.233 128 S C -2.651 171.928 174.600 -0.035 0.000 1.104 128 S CA -1.201 56.983 58.200 -0.027 0.000 1.129 128 S CB 1.269 64.452 63.200 -0.029 0.000 1.159 128 S HN -0.204 nan 8.310 nan 0.000 0.451 129 P HA 0.418 nan 4.420 nan 0.000 0.269 129 P C -0.738 176.532 177.300 -0.049 0.000 1.215 129 P CA -0.364 62.722 63.100 -0.023 0.000 0.780 129 P CB 0.442 32.135 31.700 -0.010 0.000 0.898 130 R N 1.786 122.263 120.500 -0.037 0.000 2.837 130 R HA 0.551 4.891 4.340 -0.000 0.000 0.271 130 R C -2.754 173.543 176.300 -0.005 0.000 0.993 130 R CA -2.710 53.341 56.100 -0.083 0.000 0.931 130 R CB -0.506 29.699 30.300 -0.158 0.000 1.206 130 R HN 0.225 nan 8.270 nan 0.000 0.474 131 P HA -0.031 nan 4.420 nan 0.000 0.267 131 P C 1.047 178.417 177.300 0.116 0.000 1.201 131 P CA -0.231 62.900 63.100 0.052 0.000 0.775 131 P CB 0.464 32.195 31.700 0.053 0.000 0.854 132 I N 3.047 123.681 120.570 0.107 0.000 2.208 132 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 132 I C 1.959 178.173 176.117 0.162 0.000 1.097 132 I CA 2.147 63.524 61.300 0.129 0.000 1.363 132 I CB -1.220 36.840 38.000 0.099 0.000 1.051 132 I HN 0.397 nan 8.210 nan 0.000 0.413 133 S N -0.726 115.065 115.700 0.151 0.000 2.440 133 S HA -0.295 4.175 4.470 -0.000 0.000 0.238 133 S C 2.204 176.931 174.600 0.211 0.000 1.010 133 S CA 1.213 59.508 58.200 0.159 0.000 0.972 133 S CB -1.372 61.907 63.200 0.131 0.000 0.774 133 S HN 0.599 nan 8.310 nan 0.000 0.501 134 Y N 1.220 121.576 120.300 0.092 0.000 2.352 134 Y HA 0.169 4.719 4.550 -0.000 0.000 0.292 134 Y C 1.539 177.514 175.900 0.125 0.000 1.136 134 Y CA 0.920 59.081 58.100 0.102 0.000 1.227 134 Y CB -0.066 38.431 38.460 0.062 0.000 0.991 134 Y HN 0.263 nan 8.280 nan 0.000 0.545 135 L N -0.432 120.906 121.223 0.192 0.000 2.693 135 L HA 0.160 4.500 4.340 -0.000 0.000 0.235 135 L C 0.279 177.274 176.870 0.209 0.000 1.127 135 L CA 0.217 55.146 54.840 0.149 0.000 0.914 135 L CB -0.099 42.077 42.059 0.194 0.000 1.193 135 L HN -0.255 nan 8.230 nan 0.000 0.502 136 K N 0.395 120.899 120.400 0.174 0.000 2.368 136 K HA 0.456 4.776 4.320 -0.000 0.000 0.282 136 K C 1.147 177.830 176.600 0.138 0.000 1.035 136 K CA 0.826 57.212 56.287 0.166 0.000 0.973 136 K CB 0.198 32.782 32.500 0.140 0.000 0.957 136 K HN 0.197 nan 8.250 nan 0.000 0.474 137 G N 1.967 110.867 108.800 0.166 0.000 2.141 137 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.242 137 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.242 137 G C 0.580 175.582 174.900 0.171 0.000 0.982 137 G CA 0.476 45.670 45.100 0.157 0.000 0.662 137 G HN 0.525 nan 8.290 nan 0.000 0.527 138 S N 0.111 115.962 115.700 0.251 0.000 2.539 138 S HA 0.319 4.789 4.470 -0.000 0.000 0.221 138 S C 1.213 176.106 174.600 0.489 0.000 0.987 138 S CA 0.513 58.895 58.200 0.303 0.000 0.929 138 S CB 0.428 63.772 63.200 0.240 0.000 0.832 138 S HN 0.805 nan 8.310 nan 0.000 0.492 139 S N 1.163 117.069 115.700 0.343 0.000 2.549 139 S HA 0.458 4.928 4.470 -0.000 0.000 0.286 139 S C 1.409 176.146 174.600 0.228 0.000 1.314 139 S CA 0.280 58.543 58.200 0.106 0.000 1.062 139 S CB 0.727 63.880 63.200 -0.078 0.000 0.865 139 S HN 0.638 nan 8.310 nan 0.000 0.498 140 G N 1.872 110.794 108.800 0.204 0.000 2.232 140 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.226 140 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.226 140 G C 0.410 175.458 174.900 0.247 0.000 0.996 140 G CA -0.260 44.985 45.100 0.241 0.000 0.626 140 G HN 1.180 nan 8.290 nan 0.000 0.509 141 G N 0.969 109.935 108.800 0.277 0.000 2.634 141 G HA2 0.574 4.534 3.960 -0.000 0.000 0.255 141 G HA3 0.574 4.534 3.960 -0.000 0.000 0.255 141 G C -2.012 172.999 174.900 0.185 0.000 1.205 141 G CA -0.138 45.089 45.100 0.211 0.000 0.884 141 G HN 0.372 nan 8.290 nan 0.000 0.549 142 P HA 0.407 nan 4.420 nan 0.000 0.287 142 P C -0.983 176.335 177.300 0.030 0.000 1.270 142 P CA -0.679 62.469 63.100 0.080 0.000 0.844 142 P CB 1.872 33.614 31.700 0.070 0.000 1.068 143 L N 2.578 123.782 121.223 -0.032 0.000 2.282 143 L HA 0.355 4.695 4.340 -0.000 0.000 0.288 143 L C -0.058 176.770 176.870 -0.070 0.000 1.033 143 L CA -0.617 54.154 54.840 -0.115 0.000 0.807 143 L CB 0.923 42.780 42.059 -0.337 0.000 1.209 143 L HN 0.196 nan 8.230 nan 0.000 0.423 144 L N 3.216 124.442 121.223 0.004 0.000 2.325 144 L HA 0.504 4.843 4.340 -0.000 0.000 0.278 144 L C 0.281 177.215 176.870 0.106 0.000 1.023 144 L CA -0.539 54.343 54.840 0.070 0.000 0.811 144 L CB 1.338 43.463 42.059 0.109 0.000 1.249 144 L HN 0.793 nan 8.230 nan 0.000 0.431 145 C N 2.305 121.653 119.300 0.081 0.000 2.560 145 C HA 0.417 4.876 4.460 -0.000 0.000 0.334 145 C C -1.033 174.041 174.990 0.139 0.000 1.404 145 C CA -0.934 58.136 59.018 0.086 0.000 2.410 145 C CB 0.003 27.765 27.740 0.036 0.000 2.268 145 C HN 0.782 nan 8.230 nan 0.000 0.673 146 P HA 0.057 nan 4.420 nan 0.000 0.225 146 P C 1.141 178.398 177.300 -0.073 0.000 1.148 146 P CA 2.218 65.361 63.100 0.072 0.000 0.779 146 P CB -0.236 31.508 31.700 0.072 0.000 0.780 147 A N -0.831 121.906 122.820 -0.138 0.000 2.251 147 A HA 0.457 4.777 4.320 -0.000 0.000 0.209 147 A C 1.700 179.112 177.584 -0.287 0.000 1.187 147 A CA 0.692 52.555 52.037 -0.290 0.000 0.823 147 A CB -1.179 17.504 19.000 -0.529 0.000 0.846 147 A HN 0.236 nan 8.150 nan 0.000 0.486 148 G N -1.073 107.657 108.800 -0.117 0.000 2.159 148 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.256 148 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.256 148 G C 0.051 175.054 174.900 0.171 0.000 0.977 148 G CA 0.391 45.496 45.100 0.007 0.000 0.652 148 G HN 0.646 nan 8.290 nan 0.000 0.531 149 H N 0.300 119.381 119.070 0.017 0.000 2.505 149 H HA 0.685 5.241 4.556 -0.000 0.000 0.355 149 H C 0.819 176.154 175.328 0.012 0.000 1.179 149 H CA -0.273 55.785 56.048 0.017 0.000 1.343 149 H CB 1.113 30.884 29.762 0.015 0.000 1.501 149 H HN 0.525 nan 8.280 nan 0.000 0.569 150 A N 1.902 124.794 122.820 0.120 0.000 2.354 150 A HA 0.319 4.639 4.320 -0.000 0.000 0.281 150 A C 0.900 178.497 177.584 0.022 0.000 1.174 150 A CA -0.443 51.625 52.037 0.051 0.000 0.828 150 A CB 0.083 19.102 19.000 0.033 0.000 1.099 150 A HN 0.550 nan 8.150 nan 0.000 0.516 151 V N 2.586 122.486 119.914 -0.024 0.000 2.795 151 V HA 0.377 4.497 4.120 -0.000 0.000 0.243 151 V C 1.324 177.385 176.094 -0.054 0.000 1.069 151 V CA 1.519 63.785 62.300 -0.056 0.000 1.089 151 V CB -0.181 31.561 31.823 -0.135 0.000 0.756 151 V HN 1.190 nan 8.190 nan 0.000 0.471 152 G N -0.773 107.969 108.800 -0.096 0.000 2.506 152 G HA2 0.521 4.481 3.960 -0.000 0.000 0.292 152 G HA3 0.521 4.481 3.960 -0.000 0.000 0.292 152 G C -2.430 172.494 174.900 0.039 0.000 1.425 152 G CA -0.589 44.532 45.100 0.034 0.000 0.788 152 G HN -0.096 nan 8.290 nan 0.000 0.490 153 L N 0.694 122.002 121.223 0.141 0.000 2.296 153 L HA 0.561 4.901 4.340 -0.000 0.000 0.286 153 L C -0.130 176.912 176.870 0.287 0.000 1.023 153 L CA -0.962 53.977 54.840 0.166 0.000 0.812 153 L CB 1.249 43.375 42.059 0.111 0.000 1.223 153 L HN 0.506 nan 8.230 nan 0.000 0.421 154 F N 3.884 123.908 119.950 0.123 0.000 2.571 154 F HA 0.053 4.580 4.527 -0.000 0.000 0.390 154 F C 1.352 177.251 175.800 0.166 0.000 1.043 154 F CA 0.652 58.744 58.000 0.154 0.000 1.164 154 F CB 0.218 39.285 39.000 0.112 0.000 1.049 154 F HN 0.611 nan 8.300 nan 0.000 0.552 155 R N 3.721 124.133 120.500 -0.147 0.000 2.062 155 R HA 0.523 4.863 4.340 -0.000 0.000 0.218 155 R C -0.452 175.588 176.300 -0.433 0.000 1.161 155 R CA 0.825 56.813 56.100 -0.186 0.000 0.994 155 R CB 0.151 30.438 30.300 -0.022 0.000 0.888 155 R HN 0.687 nan 8.270 nan 0.000 0.442 156 A N -0.280 122.234 122.820 -0.510 0.000 2.594 156 A HA 0.644 4.964 4.320 -0.000 0.000 0.296 156 A C -1.529 176.057 177.584 0.003 0.000 1.061 156 A CA -0.478 51.335 52.037 -0.374 0.000 0.689 156 A CB 1.268 20.155 19.000 -0.188 0.000 1.280 156 A HN 0.317 nan 8.150 nan 0.000 0.406 157 A N 0.584 123.504 122.820 0.166 0.000 2.440 157 A HA 0.559 4.879 4.320 -0.000 0.000 0.251 157 A C -0.117 177.558 177.584 0.150 0.000 1.089 157 A CA -0.132 52.092 52.037 0.313 0.000 0.779 157 A CB 0.049 19.233 19.000 0.307 0.000 1.022 157 A HN 1.473 nan 8.150 nan 0.000 0.492 158 V N 2.737 122.738 119.914 0.144 0.000 2.318 158 V HA 0.231 4.351 4.120 -0.000 0.000 0.271 158 V C -0.113 176.023 176.094 0.070 0.000 1.030 158 V CA -0.477 61.873 62.300 0.083 0.000 0.844 158 V CB 0.261 32.129 31.823 0.074 0.000 1.015 158 V HN 0.941 nan 8.190 nan 0.000 0.460 159 C N 3.723 123.054 119.300 0.052 0.000 2.382 159 C HA 0.706 5.166 4.460 -0.000 0.000 0.327 159 C C 0.700 175.708 174.990 0.031 0.000 1.250 159 C CA -0.242 58.804 59.018 0.047 0.000 1.707 159 C CB 1.502 29.270 27.740 0.047 0.000 2.272 159 C HN 0.858 nan 8.230 nan 0.000 0.506 160 T N 3.437 118.009 114.554 0.029 0.000 2.892 160 T HA 0.360 4.710 4.350 -0.000 0.000 0.311 160 T C -0.023 174.689 174.700 0.020 0.000 1.033 160 T CA -0.420 61.693 62.100 0.021 0.000 0.991 160 T CB 0.358 69.237 68.868 0.017 0.000 0.981 160 T HN 0.761 nan 8.240 nan 0.000 0.457 161 R N 2.113 122.624 120.500 0.018 0.000 3.251 161 R HA -0.239 4.101 4.340 -0.000 0.000 0.249 161 R C 1.208 177.521 176.300 0.022 0.000 0.949 161 R CA 0.794 56.905 56.100 0.017 0.000 0.645 161 R CB -1.856 28.452 30.300 0.013 0.000 1.065 161 R HN 1.223 nan 8.270 nan 0.000 0.452 162 G N -1.678 107.139 108.800 0.028 0.000 2.179 162 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 162 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 162 G C 0.119 175.044 174.900 0.041 0.000 0.977 162 G CA 0.120 45.241 45.100 0.036 0.000 0.641 162 G HN 0.324 nan 8.290 nan 0.000 0.533 163 V N 1.083 121.018 119.914 0.035 0.000 2.384 163 V HA 0.771 4.890 4.120 -0.000 0.000 0.287 163 V C 0.654 176.775 176.094 0.045 0.000 1.020 163 V CA -0.404 61.917 62.300 0.034 0.000 0.850 163 V CB 1.494 33.328 31.823 0.019 0.000 0.987 163 V HN 1.062 nan 8.190 nan 0.000 0.436 164 A N 5.175 128.032 122.820 0.061 0.000 2.362 164 A HA 0.573 4.893 4.320 -0.000 0.000 0.276 164 A C 0.853 178.469 177.584 0.052 0.000 1.153 164 A CA -0.404 51.678 52.037 0.075 0.000 0.813 164 A CB 0.257 19.323 19.000 0.111 0.000 1.081 164 A HN 0.936 nan 8.150 nan 0.000 0.507 165 K N 1.444 121.873 120.400 0.049 0.000 2.477 165 K HA 0.546 4.865 4.320 -0.000 0.000 0.208 165 K C 0.155 176.780 176.600 0.041 0.000 1.117 165 K CA 0.575 56.882 56.287 0.033 0.000 1.039 165 K CB 0.701 33.214 32.500 0.022 0.000 0.937 165 K HN 0.715 nan 8.250 nan 0.000 0.570 166 A N 1.085 123.945 122.820 0.066 0.000 2.583 166 A HA 0.702 5.022 4.320 -0.000 0.000 0.289 166 A C -1.312 176.357 177.584 0.141 0.000 1.151 166 A CA -0.586 51.502 52.037 0.084 0.000 0.695 166 A CB 1.785 20.827 19.000 0.070 0.000 1.290 166 A HN 0.181 nan 8.150 nan 0.000 0.419 167 V N -1.529 118.498 119.914 0.189 0.000 2.888 167 V HA 0.723 4.843 4.120 -0.000 0.000 0.309 167 V C -1.392 174.884 176.094 0.303 0.000 1.114 167 V CA -0.849 61.647 62.300 0.328 0.000 0.940 167 V CB 1.858 33.917 31.823 0.394 0.000 1.021 167 V HN 0.729 nan 8.190 nan 0.000 0.426 168 D N 2.883 123.439 120.400 0.260 0.000 2.210 168 D HA 0.754 5.394 4.640 -0.000 0.000 0.249 168 D C -0.600 175.858 176.300 0.264 0.000 1.062 168 D CA 0.262 54.334 54.000 0.121 0.000 0.891 168 D CB 1.586 42.393 40.800 0.013 0.000 1.186 168 D HN 0.700 nan 8.370 nan 0.000 0.432 169 F N -0.424 119.575 119.950 0.081 0.000 2.662 169 F HA 0.588 5.115 4.527 0.000 0.000 0.312 169 F C -1.189 174.623 175.800 0.019 0.000 1.113 169 F CA -1.253 56.794 58.000 0.079 0.000 0.951 169 F CB 0.694 39.768 39.000 0.124 0.000 1.344 169 F HN 0.067 nan 8.300 nan 0.000 0.462 170 I N 3.409 124.120 120.570 0.235 0.000 2.297 170 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 170 I C -2.342 173.885 176.117 0.183 0.000 1.033 170 I CA -2.066 59.279 61.300 0.075 0.000 1.253 170 I CB 1.129 39.134 38.000 0.008 0.000 1.396 170 I HN 0.313 nan 8.210 nan 0.000 0.476 171 P HA -0.032 nan 4.420 nan 0.000 0.269 171 P C 0.874 178.188 177.300 0.022 0.000 1.209 171 P CA -0.084 63.127 63.100 0.185 0.000 0.776 171 P CB 1.128 32.880 31.700 0.085 0.000 0.876 172 V N 2.139 122.059 119.914 0.010 0.000 2.720 172 V HA -0.240 3.880 4.120 -0.000 0.000 0.256 172 V C 1.744 177.765 176.094 -0.122 0.000 1.082 172 V CA 2.002 64.246 62.300 -0.093 0.000 1.101 172 V CB -1.044 30.743 31.823 -0.059 0.000 0.693 172 V HN 0.465 nan 8.190 nan 0.000 0.479 173 E N 0.644 120.802 120.200 -0.069 0.000 2.118 173 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 173 E C 1.968 178.499 176.600 -0.115 0.000 0.992 173 E CA 1.734 58.089 56.400 -0.074 0.000 0.804 173 E CB -0.366 29.309 29.700 -0.041 0.000 0.741 173 E HN 0.635 nan 8.360 nan 0.000 0.458 174 N N -0.036 118.584 118.700 -0.134 0.000 2.084 174 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 174 N C 1.481 176.829 175.510 -0.270 0.000 1.030 174 N CA 0.778 53.728 53.050 -0.167 0.000 0.849 174 N CB -0.324 38.070 38.487 -0.154 0.000 1.012 174 N HN 0.062 nan 8.380 nan 0.000 0.423 175 L N 1.323 122.299 121.223 -0.412 0.000 2.042 175 L HA -0.114 4.225 4.340 -0.000 0.000 0.210 175 L C 2.300 178.915 176.870 -0.425 0.000 1.076 175 L CA 1.532 55.929 54.840 -0.738 0.000 0.749 175 L CB -0.633 40.802 42.059 -1.039 0.000 0.893 175 L HN 0.176 nan 8.230 nan 0.000 0.432 176 E N -0.766 119.286 120.200 -0.247 0.000 2.072 176 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 176 E C 2.149 178.688 176.600 -0.102 0.000 0.985 176 E CA 1.617 57.943 56.400 -0.124 0.000 0.801 176 E CB -0.070 29.580 29.700 -0.083 0.000 0.750 176 E HN 0.459 nan 8.360 nan 0.000 0.452 177 T N 0.336 114.822 114.554 -0.114 0.000 2.701 177 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 177 T C 1.888 176.534 174.700 -0.089 0.000 1.040 177 T CA 1.873 63.924 62.100 -0.083 0.000 1.147 177 T CB -0.425 68.397 68.868 -0.077 0.000 0.865 177 T HN 0.197 nan 8.240 nan 0.000 0.426 178 T N 2.364 116.833 114.554 -0.141 0.000 2.699 178 T HA -0.103 4.246 4.350 -0.000 0.000 0.268 178 T C 2.027 176.601 174.700 -0.211 0.000 1.036 178 T CA 1.264 63.280 62.100 -0.141 0.000 1.147 178 T CB -0.340 68.430 68.868 -0.163 0.000 0.862 178 T HN 0.315 nan 8.240 nan 0.000 0.446 179 M N 0.310 119.748 119.600 -0.271 0.000 2.064 179 M HA -0.058 4.422 4.480 -0.000 0.000 0.260 179 M C 2.662 178.975 176.300 0.022 0.000 1.073 179 M CA 1.466 56.630 55.300 -0.226 0.000 1.124 179 M CB -0.417 32.145 32.600 -0.064 0.000 1.326 179 M HN 0.037 nan 8.290 nan 0.000 0.410 180 R N 0.983 121.488 120.500 0.008 0.000 2.103 180 R HA -0.120 4.220 4.340 -0.000 0.000 0.242 180 R C 1.260 177.586 176.300 0.044 0.000 1.142 180 R CA 1.803 57.921 56.100 0.030 0.000 0.960 180 R CB -0.387 29.918 30.300 0.008 0.000 0.858 180 R HN 0.475 nan 8.270 nan 0.000 0.439 181 S N 0.000 115.720 115.700 0.034 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 181 S CA 0.000 58.228 58.200 0.047 0.000 1.107 181 S CB 0.000 63.214 63.200 0.023 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517