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 2ntd_1_D DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG PRTHYGQKAI LFLCLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.022 58.000 0.037 0.000 1.383 1 F CB 0.000 39.015 39.000 0.026 0.000 1.145 2 N N 3.419 122.126 118.700 0.011 0.000 2.420 2 N HA 0.439 5.179 4.740 -0.000 0.000 0.249 2 N C -0.510 174.930 175.510 -0.118 0.000 1.033 2 N CA -0.041 52.995 53.050 -0.023 0.000 0.944 2 N CB 1.658 40.160 38.487 0.025 0.000 1.113 2 N HN 0.319 nan 8.380 nan 0.000 0.502 3 L N 3.620 124.736 121.223 -0.178 0.000 2.357 3 L HA 0.520 4.860 4.340 -0.000 0.000 0.273 3 L C -1.765 175.043 176.870 -0.104 0.000 1.080 3 L CA -1.674 53.047 54.840 -0.198 0.000 0.803 3 L CB 1.066 42.967 42.059 -0.264 0.000 1.174 3 L HN 0.222 nan 8.230 nan 0.000 0.443 4 P HA 0.360 nan 4.420 nan 0.000 0.284 4 P C -2.646 174.613 177.300 -0.068 0.000 1.258 4 P CA -1.459 61.603 63.100 -0.063 0.000 0.824 4 P CB 0.670 32.340 31.700 -0.050 0.000 1.038 5 P HA 0.468 nan 4.420 nan 0.000 0.276 5 P C -0.056 177.186 177.300 -0.097 0.000 1.252 5 P CA 0.218 63.273 63.100 -0.074 0.000 0.802 5 P CB 0.565 32.232 31.700 -0.055 0.000 1.035 6 G N 0.704 109.423 108.800 -0.135 0.000 2.334 6 G HA2 0.198 4.158 3.960 -0.000 0.000 0.566 6 G HA3 0.198 4.158 3.960 -0.000 0.000 0.566 6 G C -1.301 173.395 174.900 -0.340 0.000 1.413 6 G CA -0.541 44.451 45.100 -0.180 0.000 0.993 6 G HN 0.946 nan 8.290 nan 0.000 0.642 7 N N -1.961 116.540 118.700 -0.331 0.000 2.815 7 N HA 0.755 5.495 4.740 -0.000 0.000 0.315 7 N C -0.120 175.106 175.510 -0.474 0.000 1.320 7 N CA -0.894 51.895 53.050 -0.434 0.000 0.846 7 N CB 0.880 39.267 38.487 -0.167 0.000 1.344 7 N HN 0.483 nan 8.380 nan 0.000 0.593 8 Y N -1.730 118.593 120.300 0.038 0.000 2.588 8 Y HA 0.433 4.983 4.550 -0.000 0.000 0.247 8 Y C 1.114 177.035 175.900 0.036 0.000 1.157 8 Y CA -0.614 57.512 58.100 0.044 0.000 1.215 8 Y CB 0.190 38.686 38.460 0.060 0.000 1.245 8 Y HN 0.440 nan 8.280 nan 0.000 0.534 9 K N 0.462 120.937 120.400 0.126 0.000 2.044 9 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 9 K C 0.583 177.224 176.600 0.068 0.000 1.049 9 K CA 1.191 57.529 56.287 0.084 0.000 0.927 9 K CB 0.047 32.572 32.500 0.043 0.000 0.713 9 K HN -0.085 nan 8.250 nan 0.000 0.443 10 K N 1.006 121.440 120.400 0.056 0.000 2.156 10 K HA 0.288 4.608 4.320 -0.000 0.000 0.254 10 K C -2.582 174.045 176.600 0.046 0.000 0.950 10 K CA -2.612 53.698 56.287 0.038 0.000 0.849 10 K CB 1.319 33.831 32.500 0.019 0.000 1.100 10 K HN -0.089 nan 8.250 nan 0.000 0.434 11 P HA 0.034 nan 4.420 nan 0.000 0.269 11 P C -0.529 176.781 177.300 0.017 0.000 1.209 11 P CA 0.047 63.157 63.100 0.016 0.000 0.776 11 P CB 0.766 32.458 31.700 -0.012 0.000 0.876 12 K N 2.055 122.470 120.400 0.025 0.000 2.312 12 K HA 0.653 4.973 4.320 -0.000 0.000 0.236 12 K C -0.174 176.437 176.600 0.020 0.000 1.079 12 K CA -1.063 55.246 56.287 0.035 0.000 0.900 12 K CB 0.947 33.491 32.500 0.073 0.000 1.297 12 K HN 0.434 nan 8.250 nan 0.000 0.498 13 L N 1.456 122.717 121.223 0.062 0.000 2.385 13 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 13 L C -0.781 176.238 176.870 0.248 0.000 0.990 13 L CA -0.700 54.205 54.840 0.107 0.000 0.821 13 L CB 1.585 43.666 42.059 0.037 0.000 1.279 13 L HN 0.244 nan 8.230 nan 0.000 0.412 14 L N 3.840 125.223 121.223 0.266 0.000 2.264 14 L HA 0.341 4.681 4.340 -0.000 0.000 0.287 14 L C -1.044 176.178 176.870 0.586 0.000 1.039 14 L CA -0.468 54.554 54.840 0.303 0.000 0.829 14 L CB 0.772 42.784 42.059 -0.079 0.000 1.211 14 L HN 0.466 nan 8.230 nan 0.000 0.427 15 Y N 3.971 124.544 120.300 0.454 0.000 2.353 15 Y HA 0.263 4.813 4.550 -0.000 0.000 0.340 15 Y C -0.029 175.909 175.900 0.063 0.000 0.972 15 Y CA -0.629 57.570 58.100 0.166 0.000 1.157 15 Y CB 1.218 39.691 38.460 0.022 0.000 1.157 15 Y HN 0.577 nan 8.280 nan 0.000 0.495 16 C N 6.508 125.421 119.300 -0.645 0.000 2.464 16 C HA 0.203 4.663 4.460 -0.000 0.000 0.370 16 C C 1.573 176.004 174.990 -0.933 0.000 1.267 16 C CA 0.367 58.782 59.018 -1.004 0.000 1.781 16 C CB -1.314 25.900 27.740 -0.877 0.000 2.431 16 C HN 1.045 nan 8.230 nan 0.000 0.556 17 S N 4.288 119.611 115.700 -0.628 0.000 2.507 17 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 17 S C 1.653 176.056 174.600 -0.329 0.000 0.988 17 S CA 1.244 59.234 58.200 -0.350 0.000 0.944 17 S CB -0.386 62.724 63.200 -0.149 0.000 0.762 17 S HN 0.884 nan 8.310 nan 0.000 0.526 18 N N 2.897 121.359 118.700 -0.398 0.000 2.006 18 N HA -0.033 4.707 4.740 -0.000 0.000 0.196 18 N C 1.626 177.023 175.510 -0.190 0.000 1.057 18 N CA 2.152 55.036 53.050 -0.278 0.000 0.853 18 N CB -1.035 37.279 38.487 -0.288 0.000 1.051 18 N HN 0.486 nan 8.380 nan 0.000 0.423 19 G N -2.890 105.817 108.800 -0.154 0.000 3.062 19 G HA2 0.355 4.315 3.960 -0.000 0.000 0.228 19 G HA3 0.355 4.315 3.960 -0.000 0.000 0.228 19 G C 0.483 175.253 174.900 -0.217 0.000 1.094 19 G CA 0.302 45.385 45.100 -0.027 0.000 0.782 19 G HN 0.719 nan 8.290 nan 0.000 0.541 20 G N 0.171 108.713 108.800 -0.430 0.000 2.248 20 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.252 20 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.252 20 G C -0.277 174.120 174.900 -0.839 0.000 1.085 20 G CA -0.015 44.679 45.100 -0.675 0.000 0.845 20 G HN 0.715 nan 8.290 nan 0.000 0.494 21 H N -1.432 117.270 119.070 -0.614 0.000 2.573 21 H HA 0.709 5.265 4.556 -0.000 0.000 0.351 21 H C -0.390 174.712 175.328 -0.376 0.000 1.163 21 H CA -0.882 54.950 56.048 -0.360 0.000 1.205 21 H CB 0.979 30.637 29.762 -0.172 0.000 1.605 21 H HN 0.109 nan 8.280 nan 0.000 0.525 22 F N 1.602 121.662 119.950 0.184 0.000 2.405 22 F HA 0.163 4.690 4.527 -0.000 0.000 0.355 22 F C 0.047 175.942 175.800 0.159 0.000 1.121 22 F CA -0.875 57.245 58.000 0.200 0.000 1.112 22 F CB 0.631 39.742 39.000 0.185 0.000 1.126 22 F HN 0.301 nan 8.300 nan 0.000 0.481 23 L N 5.178 126.603 121.223 0.335 0.000 2.578 23 L HA 0.084 4.424 4.340 -0.000 0.000 0.279 23 L C 0.100 177.057 176.870 0.144 0.000 1.227 23 L CA 0.690 55.644 54.840 0.190 0.000 0.900 23 L CB -0.040 42.060 42.059 0.068 0.000 1.144 23 L HN 0.700 nan 8.230 nan 0.000 0.496 24 R N 5.347 125.909 120.500 0.103 0.000 2.621 24 R HA 0.594 4.934 4.340 -0.000 0.000 0.292 24 R C -1.317 175.010 176.300 0.045 0.000 0.969 24 R CA -0.690 55.466 56.100 0.094 0.000 0.887 24 R CB 1.057 31.431 30.300 0.123 0.000 1.180 24 R HN 0.734 nan 8.270 nan 0.000 0.450 25 I N 6.664 127.262 120.570 0.046 0.000 2.460 25 I HA 0.205 4.375 4.170 -0.000 0.000 0.277 25 I C -0.031 176.072 176.117 -0.022 0.000 1.057 25 I CA -0.598 60.708 61.300 0.010 0.000 1.179 25 I CB 1.029 39.028 38.000 -0.001 0.000 1.329 25 I HN 0.448 nan 8.210 nan 0.000 0.478 26 L N 6.654 127.816 121.223 -0.102 0.000 2.492 26 L HA 0.063 4.403 4.340 -0.000 0.000 0.280 26 L C -1.134 175.619 176.870 -0.194 0.000 1.240 26 L CA -1.060 53.612 54.840 -0.281 0.000 0.831 26 L CB 0.076 42.019 42.059 -0.195 0.000 1.100 26 L HN 0.267 nan 8.230 nan 0.000 0.505 27 P HA -0.182 nan 4.420 nan 0.000 0.216 27 P C 0.620 177.897 177.300 -0.038 0.000 1.150 27 P CA 1.266 64.314 63.100 -0.086 0.000 0.843 27 P CB -0.009 31.651 31.700 -0.068 0.000 0.787 28 D N -1.717 118.654 120.400 -0.049 0.000 2.324 28 D HA 0.042 4.682 4.640 -0.000 0.000 0.235 28 D C 1.317 177.622 176.300 0.010 0.000 1.095 28 D CA 0.637 54.628 54.000 -0.015 0.000 0.871 28 D CB -0.925 39.862 40.800 -0.021 0.000 0.906 28 D HN 0.243 nan 8.370 nan 0.000 0.522 29 G N -0.043 108.767 108.800 0.016 0.000 2.179 29 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 29 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 29 G C 0.413 175.354 174.900 0.068 0.000 0.977 29 G CA 0.372 45.510 45.100 0.065 0.000 0.641 29 G HN 0.460 nan 8.290 nan 0.000 0.533 30 T N 0.748 115.315 114.554 0.021 0.000 2.919 30 T HA 0.492 4.842 4.350 -0.000 0.000 0.302 30 T C 0.351 175.058 174.700 0.011 0.000 1.031 30 T CA 0.137 62.246 62.100 0.016 0.000 1.127 30 T CB 2.308 71.169 68.868 -0.012 0.000 0.952 30 T HN 0.519 nan 8.240 nan 0.000 0.540 31 V N 4.143 124.071 119.914 0.023 0.000 2.495 31 V HA 0.646 4.766 4.120 -0.000 0.000 0.298 31 V C -0.345 175.751 176.094 0.003 0.000 1.031 31 V CA -0.764 61.544 62.300 0.013 0.000 0.871 31 V CB 1.693 33.527 31.823 0.019 0.000 0.988 31 V HN 1.134 nan 8.190 nan 0.000 0.432 32 D N 2.591 122.994 120.400 0.006 0.000 2.970 32 D HA 0.669 5.309 4.640 -0.000 0.000 0.344 32 D C -0.253 176.061 176.300 0.023 0.000 1.365 32 D CA -0.185 53.812 54.000 -0.006 0.000 0.910 32 D CB 1.321 42.111 40.800 -0.016 0.000 1.445 32 D HN 0.760 nan 8.370 nan 0.000 0.532 33 G N -1.851 106.947 108.800 -0.002 0.000 2.533 33 G HA2 0.591 4.551 3.960 -0.000 0.000 0.304 33 G HA3 0.591 4.551 3.960 -0.000 0.000 0.304 33 G C -1.350 173.651 174.900 0.168 0.000 1.263 33 G CA -0.611 44.537 45.100 0.079 0.000 0.964 33 G HN 0.614 nan 8.290 nan 0.000 0.479 34 T N -0.651 114.079 114.554 0.293 0.000 3.041 34 T HA 0.340 4.690 4.350 -0.000 0.000 0.321 34 T C 0.590 175.473 174.700 0.305 0.000 1.184 34 T CA -0.658 61.620 62.100 0.297 0.000 1.050 34 T CB 1.303 70.305 68.868 0.223 0.000 1.159 34 T HN 0.443 nan 8.240 nan 0.000 0.469 35 R N 1.875 122.490 120.500 0.191 0.000 2.313 35 R HA 0.105 4.445 4.340 -0.000 0.000 0.199 35 R C -0.187 176.270 176.300 0.262 0.000 0.958 35 R CA 0.004 56.187 56.100 0.137 0.000 1.047 35 R CB -0.018 30.264 30.300 -0.031 0.000 0.955 35 R HN 0.524 nan 8.270 nan 0.000 0.481 36 D N 1.261 121.804 120.400 0.239 0.000 2.402 36 D HA 0.018 4.658 4.640 -0.000 0.000 0.235 36 D C 1.007 177.399 176.300 0.153 0.000 1.226 36 D CA -0.078 54.022 54.000 0.167 0.000 0.918 36 D CB 0.652 41.522 40.800 0.117 0.000 1.043 36 D HN -0.088 nan 8.370 nan 0.000 0.506 37 R N 1.876 122.442 120.500 0.111 0.000 2.237 37 R HA -0.086 4.254 4.340 -0.000 0.000 0.219 37 R C 1.435 177.660 176.300 -0.124 0.000 1.080 37 R CA 1.165 57.191 56.100 -0.123 0.000 0.995 37 R CB 0.126 30.344 30.300 -0.136 0.000 0.875 37 R HN 0.464 nan 8.270 nan 0.000 0.462 38 S N -0.472 115.203 115.700 -0.042 0.000 2.603 38 S HA -0.041 4.429 4.470 -0.000 0.000 0.220 38 S C 0.490 175.061 174.600 -0.048 0.000 0.967 38 S CA -0.243 57.929 58.200 -0.047 0.000 0.920 38 S CB -0.050 63.138 63.200 -0.020 0.000 0.773 38 S HN 0.224 nan 8.310 nan 0.000 0.529 39 D N 1.550 121.933 120.400 -0.028 0.000 2.423 39 D HA 0.006 4.645 4.640 -0.000 0.000 0.238 39 D C 0.319 176.560 176.300 -0.098 0.000 1.142 39 D CA 0.207 54.200 54.000 -0.010 0.000 0.884 39 D CB 0.709 41.550 40.800 0.068 0.000 1.199 39 D HN 0.169 nan 8.370 nan 0.000 0.438 40 Q N 2.036 121.713 119.800 -0.206 0.000 2.246 40 Q HA 0.011 4.351 4.340 -0.000 0.000 0.202 40 Q C -0.060 175.588 176.000 -0.587 0.000 0.883 40 Q CA 0.286 55.858 55.803 -0.384 0.000 0.952 40 Q CB 0.044 28.528 28.738 -0.423 0.000 1.078 40 Q HN 0.521 nan 8.270 nan 0.000 0.493 41 H N -0.686 118.374 119.070 -0.018 0.000 2.649 41 H HA 0.227 4.783 4.556 -0.000 0.000 0.258 41 H C 1.270 176.591 175.328 -0.011 0.000 1.165 41 H CA -0.042 55.997 56.048 -0.016 0.000 1.006 41 H CB 0.393 30.154 29.762 -0.002 0.000 1.743 41 H HN 0.165 nan 8.280 nan 0.000 0.609 42 I N -2.608 117.980 120.570 0.029 0.000 4.082 42 I HA 0.275 4.445 4.170 -0.000 0.000 0.337 42 I C -0.315 175.782 176.117 -0.032 0.000 1.352 42 I CA -0.330 60.987 61.300 0.028 0.000 1.097 42 I CB 0.478 38.495 38.000 0.029 0.000 1.048 42 I HN -0.127 nan 8.210 nan 0.000 0.393 43 Q N 2.863 122.625 119.800 -0.063 0.000 2.307 43 Q HA 0.610 4.950 4.340 -0.000 0.000 0.259 43 Q C -1.022 174.943 176.000 -0.058 0.000 0.998 43 Q CA 0.494 56.254 55.803 -0.072 0.000 0.923 43 Q CB 1.520 30.206 28.738 -0.086 0.000 1.196 43 Q HN 0.452 nan 8.270 nan 0.000 0.416 44 L N 1.989 123.181 121.223 -0.051 0.000 2.362 44 L HA 0.527 4.867 4.340 -0.000 0.000 0.271 44 L C -0.427 176.417 176.870 -0.044 0.000 1.002 44 L CA -1.253 53.549 54.840 -0.064 0.000 0.818 44 L CB 1.850 43.859 42.059 -0.082 0.000 1.298 44 L HN 0.400 nan 8.230 nan 0.000 0.420 45 Q N 2.736 122.502 119.800 -0.058 0.000 2.325 45 Q HA 0.569 4.909 4.340 -0.000 0.000 0.262 45 Q C -1.604 174.396 176.000 0.000 0.000 0.968 45 Q CA -0.313 55.477 55.803 -0.020 0.000 0.877 45 Q CB 1.496 30.211 28.738 -0.038 0.000 1.253 45 Q HN 0.426 nan 8.270 nan 0.000 0.448 46 L N 2.743 123.996 121.223 0.049 0.000 2.309 46 L HA 0.687 5.026 4.340 -0.000 0.000 0.282 46 L C -0.340 176.502 176.870 -0.047 0.000 1.036 46 L CA -0.023 54.828 54.840 0.018 0.000 0.806 46 L CB 1.877 43.976 42.059 0.067 0.000 1.220 46 L HN 0.828 nan 8.230 nan 0.000 0.429 47 S N 1.181 116.823 115.700 -0.097 0.000 2.538 47 S HA 0.927 5.397 4.470 -0.000 0.000 0.288 47 S C -0.588 173.861 174.600 -0.252 0.000 1.108 47 S CA -0.793 57.350 58.200 -0.095 0.000 0.971 47 S CB 1.806 65.079 63.200 0.122 0.000 1.041 47 S HN 0.770 nan 8.310 nan 0.000 0.483 48 A N 1.445 124.056 122.820 -0.349 0.000 2.310 48 A HA 0.689 5.009 4.320 -0.000 0.000 0.299 48 A C 0.759 178.312 177.584 -0.052 0.000 1.147 48 A CA -0.407 51.464 52.037 -0.275 0.000 0.818 48 A CB 0.792 19.720 19.000 -0.120 0.000 1.096 48 A HN 0.977 nan 8.150 nan 0.000 0.495 49 E N 1.460 121.603 120.200 -0.095 0.000 2.046 49 E HA 0.191 4.541 4.350 -0.000 0.000 0.199 49 E C 0.566 177.167 176.600 0.002 0.000 0.948 49 E CA 1.255 57.633 56.400 -0.038 0.000 0.876 49 E CB 0.059 29.648 29.700 -0.185 0.000 0.901 49 E HN 0.596 nan 8.360 nan 0.000 0.479 50 S N -0.539 115.155 115.700 -0.009 0.000 2.767 50 S HA 0.471 4.941 4.470 -0.000 0.000 0.300 50 S C -0.723 173.923 174.600 0.077 0.000 1.123 50 S CA -0.746 57.477 58.200 0.039 0.000 0.992 50 S CB 1.604 64.825 63.200 0.034 0.000 1.138 50 S HN 0.167 nan 8.310 nan 0.000 0.550 51 V N 1.813 121.807 119.914 0.134 0.000 2.540 51 V HA 0.393 4.513 4.120 -0.000 0.000 0.297 51 V C 1.458 177.670 176.094 0.197 0.000 1.024 51 V CA 1.454 63.865 62.300 0.186 0.000 1.105 51 V CB -0.249 31.736 31.823 0.270 0.000 0.938 51 V HN 1.272 nan 8.190 nan 0.000 0.482 52 G N 3.996 112.833 108.800 0.063 0.000 2.241 52 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 52 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 52 G C 0.034 174.938 174.900 0.005 0.000 0.998 52 G CA 0.158 45.230 45.100 -0.046 0.000 0.621 52 G HN 0.692 nan 8.290 nan 0.000 0.519 53 E N 0.462 120.666 120.200 0.008 0.000 2.175 53 E HA 0.576 4.926 4.350 -0.000 0.000 0.278 53 E C 0.240 176.756 176.600 -0.140 0.000 0.969 53 E CA -0.301 56.061 56.400 -0.064 0.000 0.796 53 E CB 2.609 32.242 29.700 -0.112 0.000 1.104 53 E HN 0.870 nan 8.360 nan 0.000 0.395 54 V N 0.240 120.074 119.914 -0.133 0.000 3.141 54 V HA 0.593 4.713 4.120 -0.000 0.000 0.312 54 V C -1.435 174.543 176.094 -0.194 0.000 1.157 54 V CA -0.836 61.354 62.300 -0.183 0.000 1.041 54 V CB 1.308 33.099 31.823 -0.053 0.000 1.071 54 V HN 0.550 nan 8.190 nan 0.000 0.441 55 Y N 0.746 121.069 120.300 0.039 0.000 2.485 55 Y HA 0.781 5.331 4.550 -0.000 0.000 0.345 55 Y C -0.065 175.893 175.900 0.096 0.000 0.998 55 Y CA -1.193 56.994 58.100 0.144 0.000 1.059 55 Y CB 2.158 40.726 38.460 0.180 0.000 1.234 55 Y HN 0.591 nan 8.280 nan 0.000 0.461 56 I N 3.301 124.050 120.570 0.299 0.000 2.448 56 I HA 0.332 4.502 4.170 -0.000 0.000 0.281 56 I C -0.752 175.342 176.117 -0.038 0.000 1.027 56 I CA -0.688 60.638 61.300 0.044 0.000 1.111 56 I CB 1.372 39.297 38.000 -0.125 0.000 1.236 56 I HN 0.394 nan 8.210 nan 0.000 0.452 57 K N 4.485 124.782 120.400 -0.172 0.000 2.221 57 K HA 0.447 4.767 4.320 -0.000 0.000 0.258 57 K C -0.269 176.178 176.600 -0.254 0.000 0.944 57 K CA -0.425 55.611 56.287 -0.419 0.000 0.823 57 K CB 1.877 33.918 32.500 -0.765 0.000 1.113 57 K HN 0.476 nan 8.250 nan 0.000 0.431 58 S N 2.083 117.648 115.700 -0.226 0.000 2.510 58 S HA -0.002 4.468 4.470 -0.000 0.000 0.279 58 S C 1.154 175.680 174.600 -0.125 0.000 1.284 58 S CA -0.166 57.961 58.200 -0.122 0.000 1.059 58 S CB 0.503 63.667 63.200 -0.061 0.000 0.901 58 S HN 0.744 nan 8.310 nan 0.000 0.491 59 T N 2.097 116.594 114.554 -0.094 0.000 2.995 59 T HA -0.017 4.333 4.350 -0.000 0.000 0.269 59 T C 1.377 176.037 174.700 -0.067 0.000 1.091 59 T CA 0.993 63.044 62.100 -0.083 0.000 1.128 59 T CB -0.170 68.658 68.868 -0.068 0.000 0.891 59 T HN 0.638 nan 8.240 nan 0.000 0.492 60 E N 1.867 122.031 120.200 -0.060 0.000 2.024 60 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 60 E C 2.516 179.112 176.600 -0.007 0.000 0.974 60 E CA 1.826 58.197 56.400 -0.047 0.000 0.810 60 E CB -0.476 29.171 29.700 -0.088 0.000 0.775 60 E HN 0.647 nan 8.360 nan 0.000 0.453 61 T N -3.471 111.097 114.554 0.024 0.000 2.852 61 T HA 0.185 4.534 4.350 -0.000 0.000 0.256 61 T C 1.671 176.362 174.700 -0.016 0.000 1.038 61 T CA 1.092 63.209 62.100 0.028 0.000 1.141 61 T CB -0.131 68.767 68.868 0.050 0.000 0.869 61 T HN 0.430 nan 8.240 nan 0.000 0.439 62 G N 0.862 109.621 108.800 -0.069 0.000 2.179 62 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.220 62 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.220 62 G C -0.155 174.645 174.900 -0.167 0.000 0.990 62 G CA -0.057 44.968 45.100 -0.125 0.000 0.646 62 G HN 0.722 nan 8.290 nan 0.000 0.517 63 Q N -0.358 119.377 119.800 -0.107 0.000 2.327 63 Q HA 0.529 4.869 4.340 -0.000 0.000 0.254 63 Q C -0.606 175.305 176.000 -0.147 0.000 0.952 63 Q CA -0.245 55.534 55.803 -0.040 0.000 0.884 63 Q CB 0.756 29.502 28.738 0.013 0.000 1.224 63 Q HN 0.401 nan 8.270 nan 0.000 0.422 64 Y N 1.126 121.409 120.300 -0.028 0.000 2.320 64 Y HA 0.206 4.756 4.550 -0.000 0.000 0.334 64 Y C 0.051 175.927 175.900 -0.041 0.000 1.055 64 Y CA -0.820 57.268 58.100 -0.021 0.000 1.143 64 Y CB 0.704 39.150 38.460 -0.024 0.000 1.193 64 Y HN 0.517 nan 8.280 nan 0.000 0.477 65 L N 3.466 124.756 121.223 0.113 0.000 2.490 65 L HA 0.500 4.840 4.340 -0.000 0.000 0.274 65 L C -0.167 176.803 176.870 0.166 0.000 1.201 65 L CA 0.409 55.282 54.840 0.055 0.000 0.869 65 L CB -0.189 41.857 42.059 -0.023 0.000 1.123 65 L HN 0.745 nan 8.230 nan 0.000 0.484 66 A N 6.100 128.885 122.820 -0.058 0.000 2.609 66 A HA 0.718 5.038 4.320 -0.000 0.000 0.291 66 A C -1.235 176.335 177.584 -0.023 0.000 1.096 66 A CA -0.664 51.294 52.037 -0.131 0.000 0.684 66 A CB 1.367 19.991 19.000 -0.627 0.000 1.282 66 A HN 0.772 nan 8.150 nan 0.000 0.412 67 M N 2.400 122.115 119.600 0.191 0.000 2.142 67 M HA 0.417 4.897 4.480 -0.000 0.000 0.299 67 M C -1.113 175.452 176.300 0.443 0.000 0.960 67 M CA -0.577 54.934 55.300 0.351 0.000 0.920 67 M CB 1.076 33.932 32.600 0.426 0.000 1.541 67 M HN 0.930 nan 8.290 nan 0.000 0.429 68 D N 2.188 122.882 120.400 0.489 0.000 2.414 68 D HA 0.113 4.753 4.640 -0.000 0.000 0.251 68 D C 1.078 177.577 176.300 0.330 0.000 1.252 68 D CA 0.056 54.289 54.000 0.389 0.000 0.999 68 D CB 0.264 41.167 40.800 0.172 0.000 1.093 68 D HN 0.676 nan 8.370 nan 0.000 0.515 69 T N -4.242 110.489 114.554 0.295 0.000 3.155 69 T HA -0.092 4.258 4.350 -0.000 0.000 0.264 69 T C 0.565 175.393 174.700 0.213 0.000 1.160 69 T CA 0.628 62.898 62.100 0.283 0.000 1.075 69 T CB -0.270 68.749 68.868 0.253 0.000 0.921 69 T HN 0.351 nan 8.240 nan 0.000 0.533 70 D N 0.540 120.974 120.400 0.057 0.000 2.398 70 D HA 0.246 4.886 4.640 -0.000 0.000 0.210 70 D C 1.612 177.620 176.300 -0.486 0.000 1.094 70 D CA 0.657 54.598 54.000 -0.098 0.000 0.839 70 D CB 0.479 41.241 40.800 -0.063 0.000 0.963 70 D HN 0.582 nan 8.370 nan 0.000 0.506 71 G N 1.202 109.651 108.800 -0.585 0.000 2.157 71 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 71 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 71 G C 0.115 174.831 174.900 -0.308 0.000 0.979 71 G CA -0.111 44.491 45.100 -0.831 0.000 0.650 71 G HN 0.228 nan 8.290 nan 0.000 0.529 72 L N 1.004 122.155 121.223 -0.120 0.000 2.276 72 L HA 0.596 4.936 4.340 -0.000 0.000 0.286 72 L C 1.034 177.999 176.870 0.159 0.000 1.061 72 L CA -0.564 54.272 54.840 -0.007 0.000 0.807 72 L CB 1.314 43.366 42.059 -0.013 0.000 1.177 72 L HN 0.126 nan 8.230 nan 0.000 0.429 73 L N 4.462 125.766 121.223 0.135 0.000 2.417 73 L HA 0.365 4.705 4.340 -0.000 0.000 0.268 73 L C -0.619 176.401 176.870 0.250 0.000 1.158 73 L CA -0.209 54.733 54.840 0.170 0.000 0.819 73 L CB 0.479 42.578 42.059 0.066 0.000 1.112 73 L HN 0.603 nan 8.230 nan 0.000 0.458 74 Y N -0.357 119.990 120.300 0.079 0.000 2.677 74 Y HA 0.617 5.167 4.550 -0.000 0.000 0.334 74 Y C -0.214 175.732 175.900 0.075 0.000 1.196 74 Y CA -1.546 56.589 58.100 0.058 0.000 1.059 74 Y CB 0.914 39.405 38.460 0.050 0.000 1.315 74 Y HN 0.479 nan 8.280 nan 0.000 0.455 75 G N 1.574 110.471 108.800 0.161 0.000 2.365 75 G HA2 0.406 4.366 3.960 -0.000 0.000 0.293 75 G HA3 0.406 4.366 3.960 -0.000 0.000 0.293 75 G C -0.631 174.360 174.900 0.152 0.000 1.128 75 G CA -0.119 45.028 45.100 0.078 0.000 0.971 75 G HN 0.708 nan 8.290 nan 0.000 0.422 76 S N 1.447 117.165 115.700 0.030 0.000 2.617 76 S HA 0.248 4.718 4.470 -0.000 0.000 0.283 76 S C 1.287 175.989 174.600 0.170 0.000 1.189 76 S CA -0.721 57.557 58.200 0.131 0.000 1.036 76 S CB 1.282 64.491 63.200 0.015 0.000 1.014 76 S HN 0.587 nan 8.310 nan 0.000 0.522 77 Q N 1.342 121.237 119.800 0.158 0.000 2.137 77 Q HA 0.057 4.396 4.340 -0.000 0.000 0.198 77 Q C 0.774 176.852 176.000 0.131 0.000 0.960 77 Q CA 0.934 56.816 55.803 0.130 0.000 0.847 77 Q CB -0.421 28.372 28.738 0.092 0.000 0.915 77 Q HN 0.863 nan 8.270 nan 0.000 0.448 78 T N -0.905 113.681 114.554 0.054 0.000 2.907 78 T HA 0.462 4.812 4.350 -0.000 0.000 0.292 78 T C -2.830 171.671 174.700 -0.332 0.000 1.043 78 T CA -2.224 59.809 62.100 -0.112 0.000 1.003 78 T CB 2.636 71.451 68.868 -0.088 0.000 1.084 78 T HN -0.149 nan 8.240 nan 0.000 0.483 79 P HA 0.258 nan 4.420 nan 0.000 0.266 79 P C -1.085 176.002 177.300 -0.355 0.000 1.586 79 P CA -0.303 62.269 63.100 -0.879 0.000 1.088 79 P CB -0.296 30.429 31.700 -1.625 0.000 1.584 80 N N 0.921 119.534 118.700 -0.145 0.000 2.741 80 N HA 0.142 4.881 4.740 -0.000 0.000 0.310 80 N C 1.087 176.595 175.510 -0.004 0.000 1.295 80 N CA -0.971 52.047 53.050 -0.052 0.000 0.893 80 N CB 0.286 38.753 38.487 -0.033 0.000 1.247 80 N HN 0.144 nan 8.380 nan 0.000 0.596 81 E N -1.247 118.938 120.200 -0.025 0.000 2.333 81 E HA -0.241 4.109 4.350 -0.000 0.000 0.200 81 E C 0.672 177.208 176.600 -0.106 0.000 1.010 81 E CA 1.290 57.653 56.400 -0.063 0.000 0.841 81 E CB -0.331 29.327 29.700 -0.070 0.000 0.757 81 E HN 0.688 nan 8.360 nan 0.000 0.508 82 E N -0.546 119.616 120.200 -0.063 0.000 2.478 82 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 82 E C 0.734 177.234 176.600 -0.167 0.000 1.045 82 E CA 0.182 56.541 56.400 -0.069 0.000 0.868 82 E CB 0.277 30.022 29.700 0.076 0.000 0.885 82 E HN 0.368 nan 8.360 nan 0.000 0.505 83 C N 0.555 119.783 119.300 -0.121 0.000 2.906 83 C HA 0.289 4.749 4.460 -0.000 0.000 0.274 83 C C 0.855 175.735 174.990 -0.183 0.000 1.257 83 C CA -0.552 58.439 59.018 -0.045 0.000 1.695 83 C CB -0.500 27.342 27.740 0.170 0.000 1.958 83 C HN 0.235 nan 8.230 nan 0.000 0.619 84 L N 1.629 122.615 121.223 -0.394 0.000 2.319 84 L HA 0.405 4.745 4.340 -0.000 0.000 0.280 84 L C -0.712 175.763 176.870 -0.658 0.000 1.099 84 L CA 0.382 54.926 54.840 -0.492 0.000 0.828 84 L CB 0.490 42.315 42.059 -0.390 0.000 1.150 84 L HN 0.165 nan 8.230 nan 0.000 0.442 85 F N 3.087 122.982 119.950 -0.091 0.000 2.577 85 F HA 0.477 5.004 4.527 -0.000 0.000 0.318 85 F C -0.156 175.639 175.800 -0.009 0.000 1.065 85 F CA -0.700 57.306 58.000 0.009 0.000 0.929 85 F CB 1.669 40.746 39.000 0.129 0.000 1.237 85 F HN 0.139 nan 8.300 nan 0.000 0.468 86 L N 2.092 123.417 121.223 0.170 0.000 2.255 86 L HA 0.346 4.685 4.340 -0.000 0.000 0.289 86 L C -0.023 176.838 176.870 -0.014 0.000 1.046 86 L CA -0.338 54.536 54.840 0.057 0.000 0.816 86 L CB 0.944 43.026 42.059 0.037 0.000 1.197 86 L HN 0.630 nan 8.230 nan 0.000 0.427 87 E N 5.092 125.245 120.200 -0.078 0.000 2.105 87 E HA 0.240 4.590 4.350 -0.000 0.000 0.285 87 E C -0.779 175.681 176.600 -0.233 0.000 1.055 87 E CA -0.606 55.609 56.400 -0.307 0.000 0.843 87 E CB 0.526 30.161 29.700 -0.109 0.000 1.067 87 E HN 0.411 nan 8.360 nan 0.000 0.398 88 R N 3.336 123.693 120.500 -0.239 0.000 2.750 88 R HA 0.361 4.701 4.340 -0.000 0.000 0.281 88 R C -0.598 175.668 176.300 -0.056 0.000 0.972 88 R CA -1.142 54.891 56.100 -0.111 0.000 0.912 88 R CB 1.217 31.520 30.300 0.006 0.000 1.187 88 R HN 0.527 nan 8.270 nan 0.000 0.464 89 L N 1.181 122.392 121.223 -0.021 0.000 2.452 89 L HA 0.291 4.631 4.340 -0.000 0.000 0.267 89 L C -0.251 176.681 176.870 0.103 0.000 1.188 89 L CA 0.422 55.278 54.840 0.028 0.000 0.821 89 L CB 0.526 42.590 42.059 0.010 0.000 1.102 89 L HN 0.585 nan 8.230 nan 0.000 0.470 90 E N 1.966 122.261 120.200 0.158 0.000 2.331 90 E HA 0.299 4.649 4.350 -0.000 0.000 0.275 90 E C -0.777 175.969 176.600 0.243 0.000 0.895 90 E CA -0.283 56.241 56.400 0.207 0.000 0.753 90 E CB 1.213 31.054 29.700 0.235 0.000 1.216 90 E HN 0.601 nan 8.360 nan 0.000 0.434 91 E N 2.590 122.904 120.200 0.191 0.000 2.539 91 E HA -0.333 4.017 4.350 -0.000 0.000 0.253 91 E C -0.663 176.038 176.600 0.169 0.000 1.145 91 E CA 0.830 57.343 56.400 0.189 0.000 0.738 91 E CB -1.521 28.342 29.700 0.273 0.000 1.308 91 E HN 0.794 nan 8.360 nan 0.000 0.409 92 N N -2.235 116.542 118.700 0.128 0.000 2.714 92 N HA -0.283 4.457 4.740 -0.000 0.000 0.250 92 N C 0.284 175.869 175.510 0.125 0.000 1.117 92 N CA 1.629 54.737 53.050 0.096 0.000 0.719 92 N CB -0.835 37.693 38.487 0.069 0.000 1.081 92 N HN 0.660 nan 8.380 nan 0.000 0.557 93 H N -2.650 116.415 119.070 -0.007 0.000 1.829 93 H HA 0.240 4.796 4.556 -0.000 0.000 0.154 93 H C -0.207 175.038 175.328 -0.140 0.000 0.995 93 H CA 0.128 56.089 56.048 -0.145 0.000 0.966 93 H CB 0.192 29.742 29.762 -0.354 0.000 0.844 93 H HN 0.144 nan 8.280 nan 0.000 0.340 94 Y N 1.055 121.348 120.300 -0.013 0.000 2.260 94 Y HA 0.317 4.867 4.550 -0.000 0.000 0.339 94 Y C 0.115 176.018 175.900 0.004 0.000 1.317 94 Y CA -0.325 57.757 58.100 -0.030 0.000 1.514 94 Y CB 0.350 38.872 38.460 0.104 0.000 1.382 94 Y HN 0.220 nan 8.280 nan 0.000 0.581 95 N N -0.164 118.705 118.700 0.281 0.000 2.392 95 N HA 0.390 5.130 4.740 -0.000 0.000 0.283 95 N C -1.120 174.506 175.510 0.194 0.000 1.003 95 N CA -0.648 52.496 53.050 0.156 0.000 0.892 95 N CB 1.449 40.084 38.487 0.246 0.000 1.193 95 N HN 0.594 nan 8.380 nan 0.000 0.487 96 T N -1.206 113.316 114.554 -0.053 0.000 2.908 96 T HA 0.610 4.960 4.350 -0.000 0.000 0.290 96 T C -1.070 173.402 174.700 -0.380 0.000 1.034 96 T CA -0.634 61.503 62.100 0.061 0.000 1.010 96 T CB 0.962 69.959 68.868 0.215 0.000 1.068 96 T HN 0.267 nan 8.240 nan 0.000 0.481 97 Y N 0.547 120.946 120.300 0.165 0.000 2.332 97 Y HA 0.571 5.121 4.550 -0.000 0.000 0.326 97 Y C -0.203 175.799 175.900 0.169 0.000 0.978 97 Y CA -1.140 57.008 58.100 0.080 0.000 1.205 97 Y CB 1.271 39.610 38.460 -0.202 0.000 1.131 97 Y HN 0.565 nan 8.280 nan 0.000 0.462 98 I N 2.048 122.740 120.570 0.203 0.000 2.359 98 I HA 0.230 4.400 4.170 -0.000 0.000 0.294 98 I C 0.390 176.648 176.117 0.234 0.000 0.987 98 I CA -0.782 60.538 61.300 0.033 0.000 1.225 98 I CB 1.701 39.560 38.000 -0.235 0.000 1.366 98 I HN 0.512 nan 8.210 nan 0.000 0.466 99 S N 5.571 121.420 115.700 0.248 0.000 2.506 99 S HA -0.026 4.444 4.470 -0.000 0.000 0.291 99 S C 1.271 175.833 174.600 -0.064 0.000 1.230 99 S CA -0.107 58.164 58.200 0.118 0.000 1.107 99 S CB 0.184 63.567 63.200 0.305 0.000 0.942 99 S HN 0.750 nan 8.310 nan 0.000 0.502 100 K N 4.697 124.981 120.400 -0.193 0.000 2.057 100 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 100 K C 2.127 178.607 176.600 -0.200 0.000 1.049 100 K CA 1.118 57.303 56.287 -0.169 0.000 0.931 100 K CB -0.162 32.222 32.500 -0.193 0.000 0.714 100 K HN 0.525 nan 8.250 nan 0.000 0.440 101 K N 0.399 120.634 120.400 -0.276 0.000 2.032 101 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 101 K C 0.846 177.132 176.600 -0.525 0.000 1.048 101 K CA 1.451 57.494 56.287 -0.406 0.000 0.927 101 K CB -0.090 32.111 32.500 -0.498 0.000 0.712 101 K HN 0.438 nan 8.250 nan 0.000 0.441 102 H N -0.656 118.335 119.070 -0.132 0.000 2.503 102 H HA 0.254 4.810 4.556 0.000 0.000 0.296 102 H C 1.220 176.391 175.328 -0.262 0.000 1.097 102 H CA 0.367 56.254 56.048 -0.268 0.000 1.055 102 H CB 0.470 30.017 29.762 -0.359 0.000 1.580 102 H HN 0.198 nan 8.280 nan 0.000 0.546 103 A N 1.102 123.844 122.820 -0.130 0.000 1.892 103 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 103 A C 2.212 179.718 177.584 -0.130 0.000 1.188 103 A CA 1.864 53.827 52.037 -0.123 0.000 0.631 103 A CB -0.303 18.640 19.000 -0.094 0.000 0.822 103 A HN 0.475 nan 8.150 nan 0.000 0.447 104 E N -0.348 119.774 120.200 -0.130 0.000 2.333 104 E HA -0.160 4.189 4.350 -0.000 0.000 0.198 104 E C 1.562 178.076 176.600 -0.144 0.000 1.007 104 E CA 1.092 57.427 56.400 -0.108 0.000 0.845 104 E CB -0.052 29.587 29.700 -0.101 0.000 0.766 104 E HN 0.630 nan 8.360 nan 0.000 0.507 105 K N -0.059 120.182 120.400 -0.264 0.000 2.379 105 K HA 0.048 4.367 4.320 -0.000 0.000 0.194 105 K C -0.094 176.388 176.600 -0.196 0.000 1.031 105 K CA 0.293 56.349 56.287 -0.386 0.000 1.037 105 K CB 0.296 32.191 32.500 -1.010 0.000 0.824 105 K HN 0.044 nan 8.250 nan 0.000 0.516 106 N N 0.186 118.805 118.700 -0.136 0.000 2.746 106 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 106 N C -1.802 173.806 175.510 0.164 0.000 1.055 106 N CA 0.574 53.573 53.050 -0.084 0.000 0.699 106 N CB -1.080 37.513 38.487 0.176 0.000 0.919 106 N HN 0.221 nan 8.380 nan 0.000 0.548 107 W N 1.129 122.327 121.300 -0.170 0.000 2.278 107 W HA 0.500 5.160 4.660 0.000 0.000 0.317 107 W C 0.105 176.583 176.519 -0.067 0.000 1.030 107 W CA -0.739 56.607 57.345 0.003 0.000 1.334 107 W CB -0.266 29.219 29.460 0.042 0.000 1.215 107 W HN 0.002 nan 8.180 nan 0.000 0.405 108 F N 1.123 121.205 119.950 0.219 0.000 2.461 108 F HA 0.562 5.089 4.527 -0.000 0.000 0.337 108 F C 0.467 176.349 175.800 0.136 0.000 1.079 108 F CA -1.463 56.629 58.000 0.155 0.000 1.032 108 F CB 0.024 39.055 39.000 0.052 0.000 1.327 108 F HN -0.309 nan 8.300 nan 0.000 0.491 109 V N 0.560 120.679 119.914 0.342 0.000 2.509 109 V HA 0.743 4.863 4.120 -0.000 0.000 0.284 109 V C 0.274 176.546 176.094 0.298 0.000 1.047 109 V CA -0.175 62.218 62.300 0.156 0.000 0.952 109 V CB 0.713 32.457 31.823 -0.131 0.000 0.988 109 V HN 0.890 nan 8.190 nan 0.000 0.469 110 G N 4.155 113.081 108.800 0.211 0.000 2.698 110 G HA2 0.688 4.648 3.960 -0.000 0.000 0.293 110 G HA3 0.688 4.648 3.960 -0.000 0.000 0.293 110 G C -1.871 173.066 174.900 0.062 0.000 1.437 110 G CA -0.667 44.527 45.100 0.157 0.000 0.852 110 G HN 0.575 nan 8.290 nan 0.000 0.499 111 L N 0.728 121.921 121.223 -0.050 0.000 2.410 111 L HA 0.486 4.826 4.340 -0.000 0.000 0.270 111 L C 0.068 176.835 176.870 -0.171 0.000 0.983 111 L CA -0.971 53.804 54.840 -0.108 0.000 0.822 111 L CB 2.556 44.546 42.059 -0.114 0.000 1.285 111 L HN 0.442 nan 8.230 nan 0.000 0.409 112 K N 1.242 121.543 120.400 -0.164 0.000 2.120 112 K HA 0.212 4.532 4.320 -0.000 0.000 0.245 112 K C 0.785 177.284 176.600 -0.168 0.000 1.024 112 K CA -0.453 55.742 56.287 -0.154 0.000 0.906 112 K CB 0.849 33.273 32.500 -0.128 0.000 1.051 112 K HN 0.395 nan 8.250 nan 0.000 0.491 113 K N 1.189 121.519 120.400 -0.116 0.000 2.211 113 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 113 K C 1.292 177.876 176.600 -0.027 0.000 1.047 113 K CA 1.520 57.773 56.287 -0.056 0.000 0.935 113 K CB -0.154 32.319 32.500 -0.044 0.000 0.728 113 K HN 0.581 nan 8.250 nan 0.000 0.452 114 N N -0.287 118.346 118.700 -0.113 0.000 2.467 114 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 114 N C 1.176 176.468 175.510 -0.363 0.000 1.106 114 N CA 1.238 54.214 53.050 -0.124 0.000 0.892 114 N CB 0.618 39.051 38.487 -0.090 0.000 0.969 114 N HN 0.276 nan 8.380 nan 0.000 0.454 115 G N 0.089 108.483 108.800 -0.676 0.000 2.213 115 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.236 115 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.236 115 G C 0.079 174.732 174.900 -0.411 0.000 0.991 115 G CA 0.315 44.798 45.100 -1.028 0.000 0.629 115 G HN 0.774 nan 8.290 nan 0.000 0.517 116 S N 0.003 115.550 115.700 -0.254 0.000 2.617 116 S HA 0.695 5.165 4.470 -0.000 0.000 0.269 116 S C 0.597 175.125 174.600 -0.120 0.000 1.292 116 S CA -0.218 57.895 58.200 -0.145 0.000 1.010 116 S CB 2.277 65.413 63.200 -0.106 0.000 0.944 116 S HN 1.074 nan 8.310 nan 0.000 0.536 117 V N 1.822 121.691 119.914 -0.076 0.000 2.740 117 V HA 0.184 4.304 4.120 -0.000 0.000 0.303 117 V C 0.696 176.752 176.094 -0.063 0.000 1.054 117 V CA -0.035 62.233 62.300 -0.052 0.000 1.106 117 V CB 0.384 32.191 31.823 -0.027 0.000 0.957 117 V HN 0.859 nan 8.190 nan 0.000 0.486 118 K N 4.514 124.880 120.400 -0.057 0.000 2.281 118 K HA 0.359 4.679 4.320 -0.000 0.000 0.272 118 K C 0.016 176.568 176.600 -0.080 0.000 1.048 118 K CA -0.626 55.618 56.287 -0.073 0.000 0.898 118 K CB 0.557 33.008 32.500 -0.081 0.000 1.128 118 K HN 0.613 nan 8.250 nan 0.000 0.460 119 R N 1.617 122.049 120.500 -0.113 0.000 2.583 119 R HA -0.087 4.253 4.340 -0.000 0.000 0.274 119 R C 1.471 177.616 176.300 -0.258 0.000 0.998 119 R CA 0.373 56.360 56.100 -0.190 0.000 1.081 119 R CB 0.134 30.309 30.300 -0.209 0.000 0.940 119 R HN 0.882 nan 8.270 nan 0.000 0.413 120 G N 4.175 112.724 108.800 -0.418 0.000 2.505 120 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 120 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 120 G C -0.958 173.556 174.900 -0.644 0.000 1.145 120 G CA 0.578 45.360 45.100 -0.531 0.000 0.761 120 G HN 0.505 nan 8.290 nan 0.000 0.571 121 P HA 0.009 nan 4.420 nan 0.000 0.226 121 P C 1.711 179.014 177.300 0.005 0.000 1.153 121 P CA 0.650 63.633 63.100 -0.196 0.000 0.777 121 P CB 0.214 31.813 31.700 -0.169 0.000 0.794 122 R N -0.976 119.482 120.500 -0.070 0.000 2.334 122 R HA 0.158 4.498 4.340 -0.000 0.000 0.216 122 R C 0.921 177.220 176.300 -0.002 0.000 0.905 122 R CA 0.545 56.639 56.100 -0.008 0.000 1.064 122 R CB -0.648 29.618 30.300 -0.057 0.000 1.046 122 R HN 0.290 nan 8.270 nan 0.000 0.508 123 T N -0.551 114.021 114.554 0.029 0.000 2.952 123 T HA 0.572 4.922 4.350 -0.000 0.000 0.286 123 T C -0.339 174.442 174.700 0.135 0.000 1.024 123 T CA -0.637 61.451 62.100 -0.020 0.000 1.029 123 T CB 1.774 70.696 68.868 0.091 0.000 1.094 123 T HN 0.473 nan 8.240 nan 0.000 0.515 124 H N -2.203 116.832 119.070 -0.058 0.000 2.969 124 H HA 0.388 4.944 4.556 -0.000 0.000 0.304 124 H C -1.975 173.125 175.328 -0.381 0.000 1.400 124 H CA -1.233 54.799 56.048 -0.027 0.000 1.182 124 H CB -0.456 29.374 29.762 0.114 0.000 1.865 124 H HN 0.558 nan 8.280 nan 0.000 0.512 125 Y N 1.057 121.387 120.300 0.051 0.000 2.810 125 Y HA 0.296 4.846 4.550 -0.000 0.000 0.332 125 Y C 1.871 177.815 175.900 0.074 0.000 1.243 125 Y CA 2.546 60.620 58.100 -0.043 0.000 1.537 125 Y CB 0.389 38.943 38.460 0.157 0.000 1.265 125 Y HN 1.173 nan 8.280 nan 0.000 0.572 126 G N 1.923 110.799 108.800 0.125 0.000 2.231 126 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.206 126 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.206 126 G C 0.107 174.983 174.900 -0.040 0.000 0.996 126 G CA -0.358 44.795 45.100 0.089 0.000 0.645 126 G HN 0.532 nan 8.290 nan 0.000 0.498 127 Q N 0.080 119.756 119.800 -0.207 0.000 2.317 127 Q HA 0.519 4.859 4.340 -0.000 0.000 0.229 127 Q C 0.874 176.719 176.000 -0.259 0.000 0.984 127 Q CA -0.504 55.133 55.803 -0.277 0.000 0.911 127 Q CB 0.803 29.275 28.738 -0.443 0.000 1.217 127 Q HN 0.046 nan 8.270 nan 0.000 0.501 128 K N 0.412 120.666 120.400 -0.245 0.000 2.314 128 K HA 0.044 4.364 4.320 -0.000 0.000 0.198 128 K C 1.591 177.988 176.600 -0.339 0.000 1.045 128 K CA 0.708 56.827 56.287 -0.280 0.000 0.988 128 K CB 0.034 32.401 32.500 -0.222 0.000 0.783 128 K HN 0.644 nan 8.250 nan 0.000 0.484 129 A N 1.855 124.494 122.820 -0.301 0.000 2.121 129 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 129 A C 1.997 179.404 177.584 -0.296 0.000 1.154 129 A CA 0.888 52.745 52.037 -0.301 0.000 0.679 129 A CB -0.655 18.213 19.000 -0.221 0.000 0.795 129 A HN 0.425 nan 8.150 nan 0.000 0.458 130 I N -3.604 116.806 120.570 -0.267 0.000 3.645 130 I HA 0.276 4.446 4.170 -0.000 0.000 0.300 130 I C -0.041 176.071 176.117 -0.008 0.000 1.260 130 I CA -0.133 61.117 61.300 -0.083 0.000 1.365 130 I CB -0.065 37.767 38.000 -0.279 0.000 1.077 130 I HN -0.035 nan 8.210 nan 0.000 0.439 131 L N 2.486 123.534 121.223 -0.292 0.000 2.369 131 L HA 0.360 4.700 4.340 -0.000 0.000 0.279 131 L C -0.883 175.783 176.870 -0.340 0.000 1.108 131 L CA 0.084 54.730 54.840 -0.322 0.000 0.852 131 L CB 0.087 41.669 42.059 -0.796 0.000 1.169 131 L HN 0.057 nan 8.230 nan 0.000 0.452 132 F N 3.125 123.140 119.950 0.108 0.000 2.598 132 F HA 0.631 5.158 4.527 -0.000 0.000 0.327 132 F C 0.008 176.008 175.800 0.335 0.000 1.057 132 F CA -0.704 57.417 58.000 0.203 0.000 0.957 132 F CB 1.721 40.857 39.000 0.226 0.000 1.278 132 F HN 0.152 nan 8.300 nan 0.000 0.484 133 L N 1.534 123.083 121.223 0.543 0.000 2.346 133 L HA 0.454 4.794 4.340 -0.000 0.000 0.274 133 L C -1.066 176.020 176.870 0.360 0.000 1.007 133 L CA -0.774 54.301 54.840 0.392 0.000 0.818 133 L CB 1.944 44.231 42.059 0.381 0.000 1.284 133 L HN 0.608 nan 8.230 nan 0.000 0.424 134 C N 5.530 124.976 119.300 0.243 0.000 2.206 134 C HA 0.547 5.007 4.460 -0.000 0.000 0.324 134 C C -0.030 175.048 174.990 0.147 0.000 1.120 134 C CA -0.577 58.565 59.018 0.207 0.000 1.546 134 C CB -1.206 26.648 27.740 0.190 0.000 2.023 134 C HN 0.588 nan 8.230 nan 0.000 0.448 135 L N 7.406 128.727 121.223 0.163 0.000 2.322 135 L HA 0.512 4.852 4.340 -0.000 0.000 0.279 135 L C -2.115 174.794 176.870 0.065 0.000 1.036 135 L CA -1.833 53.072 54.840 0.108 0.000 0.807 135 L CB 1.415 43.554 42.059 0.133 0.000 1.226 135 L HN 0.342 nan 8.230 nan 0.000 0.433 136 P HA 0.070 nan 4.420 nan 0.000 0.271 136 P C -0.322 176.969 177.300 -0.015 0.000 1.218 136 P CA -0.409 62.698 63.100 0.011 0.000 0.780 136 P CB 0.783 32.486 31.700 0.005 0.000 0.901 137 V N 0.000 119.897 119.914 -0.028 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 137 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556