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 1jd1_1_A DATA FIRST_RESID 3 DATA SEQUENCE TTLTPVICES APAAAASYSH AMKVNNLIFL SGQIPVTPDN KLVEGSIADK DATA SEQUENCE AEQVIQNIKN VLEASNSSLD RVVKVNIFLA DINHFAEFNS VYAKYFNTHK DATA SEQUENCE PARSCVAVAA LPLGVDMEME AIAAER 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.714 174.700 0.023 0.000 1.109 3 T CA 0.000 62.114 62.100 0.023 0.000 1.349 3 T CB 0.000 68.881 68.868 0.021 0.000 0.612 4 T N 2.019 116.590 114.554 0.028 0.000 2.794 4 T HA 0.787 5.136 4.350 -0.002 0.000 0.280 4 T C -0.279 174.443 174.700 0.036 0.000 0.987 4 T CA -0.933 61.184 62.100 0.028 0.000 0.993 4 T CB 0.685 69.570 68.868 0.028 0.000 0.939 4 T HN 0.445 nan 8.240 nan 0.000 0.449 5 L N 3.398 124.640 121.223 0.031 0.000 2.287 5 L HA 0.500 4.839 4.340 -0.002 0.000 0.287 5 L C -0.116 176.777 176.870 0.038 0.000 1.022 5 L CA -0.739 54.123 54.840 0.036 0.000 0.814 5 L CB 1.680 43.753 42.059 0.022 0.000 1.217 5 L HN 0.798 nan 8.230 nan 0.000 0.420 6 T N 3.541 118.125 114.554 0.051 0.000 2.833 6 T HA 0.369 4.718 4.350 -0.002 0.000 0.297 6 T C -2.539 172.196 174.700 0.060 0.000 1.015 6 T CA -1.386 60.743 62.100 0.049 0.000 0.963 6 T CB 1.790 70.687 68.868 0.048 0.000 0.955 6 T HN 0.231 nan 8.240 nan 0.000 0.449 7 P HA 0.342 nan 4.420 nan 0.000 0.275 7 P C -0.894 176.448 177.300 0.071 0.000 1.228 7 P CA -0.480 62.657 63.100 0.061 0.000 0.786 7 P CB 0.702 32.428 31.700 0.042 0.000 0.927 8 V N 2.730 122.701 119.914 0.096 0.000 2.448 8 V HA 0.603 4.721 4.120 -0.002 0.000 0.295 8 V C 0.631 176.820 176.094 0.158 0.000 1.025 8 V CA -0.477 61.890 62.300 0.111 0.000 0.859 8 V CB 1.375 33.268 31.823 0.117 0.000 0.988 8 V HN 0.451 nan 8.190 nan 0.000 0.431 9 I N 3.385 124.045 120.570 0.150 0.000 2.330 9 I HA 0.628 4.797 4.170 -0.002 0.000 0.289 9 I C 0.111 176.343 176.117 0.192 0.000 1.001 9 I CA -0.531 60.910 61.300 0.234 0.000 1.193 9 I CB 0.875 38.955 38.000 0.133 0.000 1.345 9 I HN 0.931 nan 8.210 nan 0.000 0.461 10 C N 4.971 124.387 119.300 0.193 0.000 2.223 10 C HA 0.492 4.951 4.460 -0.002 0.000 0.324 10 C C 1.577 176.455 174.990 -0.187 0.000 1.196 10 C CA -0.190 58.761 59.018 -0.111 0.000 1.628 10 C CB -0.864 26.728 27.740 -0.246 0.000 2.229 10 C HN 1.001 nan 8.230 nan 0.000 0.486 11 E N 1.894 122.060 120.200 -0.056 0.000 2.153 11 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 11 E C 1.914 178.479 176.600 -0.059 0.000 0.988 11 E CA 1.666 58.047 56.400 -0.032 0.000 0.811 11 E CB 0.180 29.876 29.700 -0.006 0.000 0.746 11 E HN 0.928 nan 8.360 nan 0.000 0.466 12 S N -0.091 115.562 115.700 -0.079 0.000 2.603 12 S HA 0.280 4.748 4.470 -0.002 0.000 0.220 12 S C 0.575 175.122 174.600 -0.088 0.000 0.967 12 S CA -0.132 58.029 58.200 -0.064 0.000 0.920 12 S CB 0.373 63.545 63.200 -0.046 0.000 0.773 12 S HN 0.208 nan 8.310 nan 0.000 0.529 13 A N 1.953 124.668 122.820 -0.175 0.000 2.281 13 A HA 0.798 5.117 4.320 -0.002 0.000 0.329 13 A C -2.845 174.691 177.584 -0.081 0.000 1.122 13 A CA -2.275 49.657 52.037 -0.176 0.000 0.850 13 A CB 0.171 18.943 19.000 -0.380 0.000 1.207 13 A HN 0.198 nan 8.150 nan 0.000 0.495 14 P HA 0.285 nan 4.420 nan 0.000 0.269 14 P C -0.242 177.175 177.300 0.194 0.000 1.215 14 P CA 0.236 63.389 63.100 0.089 0.000 0.780 14 P CB 0.531 32.292 31.700 0.102 0.000 0.898 15 A N 2.662 125.566 122.820 0.139 0.000 2.498 15 A HA 0.417 4.736 4.320 -0.002 0.000 0.239 15 A C 0.557 178.181 177.584 0.067 0.000 1.068 15 A CA 0.053 52.166 52.037 0.128 0.000 0.766 15 A CB -0.556 18.469 19.000 0.041 0.000 1.003 15 A HN 0.616 nan 8.150 nan 0.000 0.497 16 A N 1.493 124.235 122.820 -0.130 0.000 2.540 16 A HA 0.426 4.745 4.320 -0.002 0.000 0.239 16 A C 1.356 178.735 177.584 -0.342 0.000 1.061 16 A CA 0.428 52.172 52.037 -0.487 0.000 0.758 16 A CB -0.186 18.166 19.000 -1.080 0.000 0.991 16 A HN 2.020 nan 8.150 nan 0.000 0.502 17 A N 1.833 124.564 122.820 -0.148 0.000 2.208 17 A HA 0.513 4.831 4.320 -0.002 0.000 0.209 17 A C 1.124 178.690 177.584 -0.030 0.000 1.161 17 A CA 1.520 53.559 52.037 0.003 0.000 0.782 17 A CB -0.433 18.655 19.000 0.148 0.000 0.816 17 A HN 2.125 nan 8.150 nan 0.000 0.477 18 A N -1.706 120.999 122.820 -0.192 0.000 2.593 18 A HA 0.618 4.937 4.320 -0.002 0.000 0.304 18 A C 0.074 177.505 177.584 -0.254 0.000 1.233 18 A CA 0.209 52.196 52.037 -0.083 0.000 0.661 18 A CB -0.224 18.869 19.000 0.155 0.000 1.338 18 A HN 0.336 nan 8.150 nan 0.000 0.495 19 S N 0.613 116.274 115.700 -0.064 0.000 3.900 19 S HA 0.521 4.990 4.470 -0.002 0.000 0.248 19 S C -0.984 173.628 174.600 0.020 0.000 1.310 19 S CA 0.006 58.162 58.200 -0.074 0.000 0.915 19 S CB -1.569 61.617 63.200 -0.023 0.000 1.588 19 S HN 1.068 nan 8.310 nan 0.000 0.472 20 Y N -0.528 119.734 120.300 -0.064 0.000 2.597 20 Y HA 0.743 5.293 4.550 0.000 0.000 0.340 20 Y C -0.365 175.466 175.900 -0.115 0.000 1.097 20 Y CA -1.416 56.644 58.100 -0.067 0.000 1.037 20 Y CB 0.386 38.817 38.460 -0.049 0.000 1.305 20 Y HN 0.041 nan 8.280 nan 0.000 0.463 21 S N 1.232 117.019 115.700 0.145 0.000 2.646 21 S HA 0.200 4.669 4.470 -0.002 0.000 0.276 21 S C 0.622 175.295 174.600 0.122 0.000 1.222 21 S CA -0.648 57.569 58.200 0.028 0.000 1.014 21 S CB 0.412 63.650 63.200 0.063 0.000 0.991 21 S HN 0.793 nan 8.310 nan 0.000 0.533 22 H N 0.762 119.944 119.070 0.187 0.000 2.421 22 H HA 0.119 4.673 4.556 -0.002 0.000 0.298 22 H C 0.803 176.226 175.328 0.158 0.000 1.087 22 H CA 1.305 57.468 56.048 0.191 0.000 1.330 22 H CB 0.055 29.890 29.762 0.122 0.000 1.388 22 H HN 0.632 nan 8.280 nan 0.000 0.526 23 A N -0.020 122.940 122.820 0.233 0.000 2.610 23 A HA 0.546 4.865 4.320 -0.002 0.000 0.291 23 A C -1.327 176.352 177.584 0.158 0.000 1.086 23 A CA -0.687 51.462 52.037 0.186 0.000 0.677 23 A CB 2.045 21.142 19.000 0.163 0.000 1.278 23 A HN 0.104 nan 8.150 nan 0.000 0.414 24 M N 1.070 120.775 119.600 0.175 0.000 2.213 24 M HA 0.482 4.961 4.480 -0.002 0.000 0.286 24 M C -1.466 174.952 176.300 0.197 0.000 1.008 24 M CA -0.120 55.272 55.300 0.153 0.000 0.937 24 M CB 1.615 34.285 32.600 0.116 0.000 1.600 24 M HN 0.528 nan 8.290 nan 0.000 0.450 25 K N 3.297 123.783 120.400 0.143 0.000 2.183 25 K HA 0.636 4.954 4.320 -0.002 0.000 0.274 25 K C -1.296 175.385 176.600 0.136 0.000 1.009 25 K CA -0.857 55.517 56.287 0.144 0.000 0.888 25 K CB 2.249 34.805 32.500 0.094 0.000 1.078 25 K HN 0.560 nan 8.250 nan 0.000 0.459 26 V N 5.125 125.143 119.914 0.174 0.000 2.325 26 V HA 0.156 4.274 4.120 -0.002 0.000 0.280 26 V C 0.033 176.196 176.094 0.114 0.000 1.016 26 V CA -0.080 62.300 62.300 0.133 0.000 0.818 26 V CB -0.766 31.147 31.823 0.150 0.000 1.019 26 V HN 1.045 nan 8.190 nan 0.000 0.434 27 N N 3.651 122.397 118.700 0.076 0.000 1.424 27 N HA -0.374 4.365 4.740 -0.002 0.000 0.147 27 N C 1.173 176.717 175.510 0.057 0.000 0.709 27 N CA 2.068 55.154 53.050 0.059 0.000 1.052 27 N CB -0.860 37.660 38.487 0.055 0.000 1.281 27 N HN 0.848 nan 8.380 nan 0.000 0.478 28 N N 1.099 119.829 118.700 0.051 0.000 2.336 28 N HA 0.369 5.108 4.740 -0.002 0.000 0.189 28 N C 0.320 175.847 175.510 0.029 0.000 1.113 28 N CA 0.470 53.541 53.050 0.036 0.000 0.858 28 N CB -0.008 38.494 38.487 0.025 0.000 0.970 28 N HN 0.253 nan 8.380 nan 0.000 0.471 29 L N 0.536 121.789 121.223 0.050 0.000 2.343 29 L HA 0.625 4.964 4.340 -0.002 0.000 0.275 29 L C -0.548 176.335 176.870 0.021 0.000 1.056 29 L CA -0.736 54.103 54.840 -0.002 0.000 0.804 29 L CB 1.883 43.952 42.059 0.016 0.000 1.203 29 L HN 0.189 nan 8.230 nan 0.000 0.440 30 I N 1.896 122.403 120.570 -0.105 0.000 2.447 30 I HA 0.306 4.475 4.170 -0.002 0.000 0.287 30 I C -1.065 174.955 176.117 -0.162 0.000 1.023 30 I CA -0.294 60.996 61.300 -0.017 0.000 1.083 30 I CB 1.663 39.664 38.000 0.002 0.000 1.245 30 I HN 0.277 nan 8.210 nan 0.000 0.434 31 F N 6.541 126.519 119.950 0.047 0.000 2.404 31 F HA 0.474 5.000 4.527 -0.002 0.000 0.354 31 F C -0.215 175.618 175.800 0.055 0.000 1.122 31 F CA -0.609 57.418 58.000 0.046 0.000 1.080 31 F CB 1.140 40.161 39.000 0.036 0.000 1.131 31 F HN 0.167 nan 8.300 nan 0.000 0.471 32 L N 2.604 123.922 121.223 0.159 0.000 2.307 32 L HA 0.425 4.763 4.340 -0.002 0.000 0.282 32 L C 0.455 177.402 176.870 0.127 0.000 1.051 32 L CA -0.071 54.854 54.840 0.141 0.000 0.804 32 L CB 1.324 43.447 42.059 0.107 0.000 1.197 32 L HN 0.502 nan 8.230 nan 0.000 0.431 33 S N 0.818 116.583 115.700 0.108 0.000 2.584 33 S HA 0.368 4.837 4.470 -0.002 0.000 0.270 33 S C 0.525 175.136 174.600 0.018 0.000 1.346 33 S CA -0.376 57.823 58.200 -0.002 0.000 1.018 33 S CB 0.796 63.946 63.200 -0.085 0.000 0.899 33 S HN 0.840 nan 8.310 nan 0.000 0.542 34 G N 1.791 110.561 108.800 -0.051 0.000 2.313 34 G HA2 0.232 4.191 3.960 -0.002 0.000 0.250 34 G HA3 0.232 4.191 3.960 -0.002 0.000 0.250 34 G C -0.350 174.581 174.900 0.053 0.000 1.281 34 G CA -0.314 44.802 45.100 0.025 0.000 0.917 34 G HN 0.458 nan 8.290 nan 0.000 0.501 35 Q N 0.495 120.356 119.800 0.102 0.000 2.245 35 Q HA 0.523 4.862 4.340 -0.002 0.000 0.256 35 Q C 0.495 176.561 176.000 0.109 0.000 0.942 35 Q CA -0.440 55.433 55.803 0.116 0.000 0.896 35 Q CB 2.308 31.116 28.738 0.116 0.000 1.272 35 Q HN 0.716 nan 8.270 nan 0.000 0.442 36 I N -1.353 119.279 120.570 0.104 0.000 3.067 36 I HA 0.620 4.789 4.170 -0.002 0.000 0.312 36 I C -2.316 173.854 176.117 0.087 0.000 1.073 36 I CA -2.932 58.424 61.300 0.093 0.000 1.016 36 I CB 2.425 40.474 38.000 0.082 0.000 1.227 36 I HN 0.264 nan 8.210 nan 0.000 0.456 37 P HA 0.220 nan 4.420 nan 0.000 0.244 37 P C -0.785 176.549 177.300 0.056 0.000 1.769 37 P CA 0.053 63.195 63.100 0.070 0.000 1.102 37 P CB 0.361 32.103 31.700 0.071 0.000 1.937 38 V N 2.518 122.466 119.914 0.056 0.000 2.841 38 V HA 0.346 4.465 4.120 -0.002 0.000 0.310 38 V C 0.872 176.991 176.094 0.041 0.000 1.090 38 V CA -0.563 61.767 62.300 0.049 0.000 0.930 38 V CB 2.387 34.245 31.823 0.058 0.000 1.014 38 V HN 0.413 nan 8.190 nan 0.000 0.425 39 T N 1.746 116.319 114.554 0.032 0.000 2.788 39 T HA 0.286 4.635 4.350 -0.002 0.000 0.287 39 T C -1.911 172.802 174.700 0.022 0.000 1.007 39 T CA -1.471 60.643 62.100 0.024 0.000 1.005 39 T CB 1.155 70.035 68.868 0.019 0.000 1.012 39 T HN 0.447 nan 8.240 nan 0.000 0.530 40 P HA 0.109 nan 4.420 nan 0.000 0.225 40 P C 0.990 178.297 177.300 0.013 0.000 1.148 40 P CA 1.471 64.575 63.100 0.006 0.000 0.779 40 P CB -0.388 31.309 31.700 -0.005 0.000 0.780 41 D N -1.323 119.086 120.400 0.015 0.000 2.336 41 D HA 0.065 4.704 4.640 -0.002 0.000 0.228 41 D C 0.557 176.869 176.300 0.020 0.000 1.120 41 D CA -0.126 53.883 54.000 0.015 0.000 0.839 41 D CB -1.349 39.458 40.800 0.012 0.000 0.932 41 D HN -0.008 nan 8.370 nan 0.000 0.509 42 N N -1.670 117.046 118.700 0.026 0.000 2.714 42 N HA -0.111 4.627 4.740 -0.002 0.000 0.250 42 N C 0.191 175.718 175.510 0.028 0.000 1.117 42 N CA 1.344 54.413 53.050 0.031 0.000 0.719 42 N CB -1.869 36.636 38.487 0.029 0.000 1.081 42 N HN 0.950 nan 8.380 nan 0.000 0.557 43 K N 0.016 120.431 120.400 0.026 0.000 2.159 43 K HA 0.665 4.984 4.320 -0.002 0.000 0.266 43 K C -0.023 176.593 176.600 0.028 0.000 0.975 43 K CA -0.619 55.682 56.287 0.024 0.000 0.865 43 K CB 1.084 33.596 32.500 0.019 0.000 1.087 43 K HN 0.200 nan 8.250 nan 0.000 0.446 44 L N 2.588 123.827 121.223 0.028 0.000 2.360 44 L HA 0.208 4.546 4.340 -0.002 0.000 0.276 44 L C 0.177 177.063 176.870 0.028 0.000 1.121 44 L CA -0.035 54.824 54.840 0.031 0.000 0.845 44 L CB 1.309 43.386 42.059 0.031 0.000 1.143 44 L HN 0.535 nan 8.230 nan 0.000 0.452 45 V N 3.952 123.884 119.914 0.030 0.000 2.673 45 V HA 0.296 4.414 4.120 -0.002 0.000 0.303 45 V C 0.729 176.836 176.094 0.022 0.000 1.046 45 V CA 0.343 62.659 62.300 0.026 0.000 1.126 45 V CB 0.361 32.202 31.823 0.029 0.000 0.934 45 V HN 0.884 nan 8.190 nan 0.000 0.487 46 E N 2.491 122.702 120.200 0.018 0.000 2.227 46 E HA 0.782 5.131 4.350 -0.002 0.000 0.268 46 E C 0.290 176.898 176.600 0.012 0.000 0.907 46 E CA -0.076 56.334 56.400 0.015 0.000 0.786 46 E CB 1.863 31.572 29.700 0.015 0.000 1.191 46 E HN 1.628 nan 8.360 nan 0.000 0.411 47 G N 0.133 108.938 108.800 0.009 0.000 2.247 47 G HA2 0.385 4.344 3.960 -0.002 0.000 0.229 47 G HA3 0.385 4.344 3.960 -0.002 0.000 0.229 47 G C 0.465 175.363 174.900 -0.003 0.000 1.345 47 G CA 0.406 45.510 45.100 0.006 0.000 1.100 47 G HN 1.736 nan 8.290 nan 0.000 0.473 48 S N -0.342 115.356 115.700 -0.004 0.000 2.669 48 S HA 0.596 5.065 4.470 -0.002 0.000 0.270 48 S C 1.571 176.153 174.600 -0.030 0.000 1.225 48 S CA -0.102 58.090 58.200 -0.015 0.000 0.991 48 S CB 1.043 64.241 63.200 -0.003 0.000 0.987 48 S HN 0.721 nan 8.310 nan 0.000 0.552 49 I N 1.076 121.610 120.570 -0.061 0.000 2.286 49 I HA -0.136 4.032 4.170 -0.002 0.000 0.248 49 I C 2.835 178.959 176.117 0.012 0.000 1.115 49 I CA 1.743 62.999 61.300 -0.074 0.000 1.392 49 I CB -2.176 35.748 38.000 -0.127 0.000 1.065 49 I HN 0.877 nan 8.210 nan 0.000 0.418 50 A N 0.632 123.458 122.820 0.010 0.000 1.902 50 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 50 A C 1.988 179.584 177.584 0.020 0.000 1.181 50 A CA 1.899 53.943 52.037 0.013 0.000 0.623 50 A CB -0.577 18.426 19.000 0.005 0.000 0.818 50 A HN 0.372 nan 8.150 nan 0.000 0.443 51 D N -0.152 120.258 120.400 0.017 0.000 2.117 51 D HA -0.131 4.508 4.640 -0.002 0.000 0.197 51 D C 1.926 178.246 176.300 0.032 0.000 0.987 51 D CA 1.478 55.491 54.000 0.021 0.000 0.829 51 D CB -0.250 40.559 40.800 0.015 0.000 0.961 51 D HN 0.523 nan 8.370 nan 0.000 0.460 52 K N 0.804 121.226 120.400 0.037 0.000 2.025 52 K HA -0.011 4.308 4.320 -0.002 0.000 0.207 52 K C 2.228 178.886 176.600 0.096 0.000 1.049 52 K CA 1.051 57.374 56.287 0.059 0.000 0.933 52 K CB -0.093 32.438 32.500 0.051 0.000 0.714 52 K HN -0.002 nan 8.250 nan 0.000 0.438 53 A N 1.868 124.761 122.820 0.121 0.000 1.908 53 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 53 A C 1.971 179.577 177.584 0.036 0.000 1.181 53 A CA 1.537 53.661 52.037 0.146 0.000 0.627 53 A CB -0.337 18.675 19.000 0.020 0.000 0.818 53 A HN 0.200 nan 8.150 nan 0.000 0.445 54 E N -0.730 119.482 120.200 0.021 0.000 2.077 54 E HA -0.241 4.107 4.350 -0.002 0.000 0.193 54 E C 2.167 178.759 176.600 -0.014 0.000 0.989 54 E CA 1.661 58.068 56.400 0.012 0.000 0.800 54 E CB -0.261 29.471 29.700 0.053 0.000 0.746 54 E HN 0.730 nan 8.360 nan 0.000 0.452 55 Q N 0.739 120.550 119.800 0.018 0.000 2.119 55 Q HA -0.075 4.264 4.340 -0.002 0.000 0.201 55 Q C 2.140 178.150 176.000 0.018 0.000 0.972 55 Q CA 0.914 56.727 55.803 0.017 0.000 0.847 55 Q CB -0.134 28.623 28.738 0.032 0.000 0.903 55 Q HN 0.065 nan 8.270 nan 0.000 0.433 56 V N 0.278 120.222 119.914 0.051 0.000 2.358 56 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 56 V C 2.166 178.279 176.094 0.032 0.000 1.047 56 V CA 1.747 64.096 62.300 0.081 0.000 1.035 56 V CB -0.473 31.455 31.823 0.174 0.000 0.658 56 V HN 0.388 nan 8.190 nan 0.000 0.452 57 I N -0.563 119.972 120.570 -0.058 0.000 2.394 57 I HA -0.197 3.972 4.170 -0.002 0.000 0.251 57 I C 2.661 178.620 176.117 -0.264 0.000 1.136 57 I CA 1.006 62.168 61.300 -0.230 0.000 1.425 57 I CB -0.351 37.275 38.000 -0.623 0.000 1.079 57 I HN 0.319 nan 8.210 nan 0.000 0.425 58 Q N 0.594 120.281 119.800 -0.188 0.000 2.119 58 Q HA -0.135 4.203 4.340 -0.002 0.000 0.201 58 Q C 1.961 177.928 176.000 -0.055 0.000 0.972 58 Q CA 1.233 56.973 55.803 -0.106 0.000 0.847 58 Q CB -0.441 28.270 28.738 -0.044 0.000 0.903 58 Q HN 0.518 nan 8.270 nan 0.000 0.433 59 N N 0.702 119.385 118.700 -0.028 0.000 2.084 59 N HA -0.109 4.629 4.740 -0.002 0.000 0.190 59 N C 1.796 177.307 175.510 0.002 0.000 1.030 59 N CA 0.830 53.877 53.050 -0.006 0.000 0.849 59 N CB -0.291 38.212 38.487 0.027 0.000 1.012 59 N HN 0.186 nan 8.380 nan 0.000 0.423 60 I N 1.939 122.518 120.570 0.015 0.000 2.208 60 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 60 I C 2.557 178.683 176.117 0.016 0.000 1.097 60 I CA 1.340 62.664 61.300 0.041 0.000 1.363 60 I CB -1.292 36.754 38.000 0.077 0.000 1.051 60 I HN 0.250 nan 8.210 nan 0.000 0.413 61 K N 0.973 121.355 120.400 -0.030 0.000 2.057 61 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 61 K C 1.772 178.364 176.600 -0.014 0.000 1.049 61 K CA 1.815 58.084 56.287 -0.030 0.000 0.931 61 K CB -1.149 31.316 32.500 -0.058 0.000 0.714 61 K HN 0.395 nan 8.250 nan 0.000 0.440 62 N N 0.542 119.230 118.700 -0.021 0.000 2.188 62 N HA -0.088 4.651 4.740 -0.002 0.000 0.184 62 N C 1.880 177.378 175.510 -0.021 0.000 1.018 62 N CA 1.547 54.582 53.050 -0.025 0.000 0.858 62 N CB -0.315 38.148 38.487 -0.041 0.000 0.989 62 N HN 0.244 nan 8.380 nan 0.000 0.426 63 V N 1.559 121.467 119.914 -0.011 0.000 2.427 63 V HA -0.114 4.005 4.120 -0.002 0.000 0.248 63 V C 2.385 178.500 176.094 0.034 0.000 1.051 63 V CA 0.971 63.280 62.300 0.015 0.000 1.048 63 V CB -0.472 31.384 31.823 0.054 0.000 0.666 63 V HN 0.214 nan 8.190 nan 0.000 0.456 64 L N 0.256 121.498 121.223 0.032 0.000 2.046 64 L HA -0.194 4.144 4.340 -0.002 0.000 0.208 64 L C 3.043 179.925 176.870 0.020 0.000 1.077 64 L CA 2.084 56.943 54.840 0.032 0.000 0.747 64 L CB -0.943 41.137 42.059 0.035 0.000 0.896 64 L HN 0.536 nan 8.230 nan 0.000 0.432 65 E N 0.348 120.554 120.200 0.010 0.000 2.051 65 E HA -0.199 4.149 4.350 -0.002 0.000 0.192 65 E C 2.247 178.853 176.600 0.009 0.000 0.991 65 E CA 1.453 57.856 56.400 0.004 0.000 0.799 65 E CB -0.884 28.814 29.700 -0.003 0.000 0.748 65 E HN 0.575 nan 8.360 nan 0.000 0.449 66 A N 0.703 123.529 122.820 0.011 0.000 2.019 66 A HA -0.023 4.296 4.320 -0.002 0.000 0.219 66 A C 2.451 180.054 177.584 0.032 0.000 1.164 66 A CA 1.921 53.969 52.037 0.018 0.000 0.644 66 A CB -0.244 18.765 19.000 0.016 0.000 0.805 66 A HN 0.407 nan 8.150 nan 0.000 0.449 67 S N -0.395 115.327 115.700 0.037 0.000 2.631 67 S HA 0.110 4.579 4.470 -0.002 0.000 0.217 67 S C 0.632 175.250 174.600 0.031 0.000 0.958 67 S CA 0.373 58.599 58.200 0.043 0.000 0.920 67 S CB -0.297 62.935 63.200 0.054 0.000 0.776 67 S HN 0.750 nan 8.310 nan 0.000 0.517 68 N N 1.138 119.851 118.700 0.021 0.000 2.783 68 N HA -0.169 4.569 4.740 -0.002 0.000 0.247 68 N C -0.478 175.038 175.510 0.009 0.000 1.089 68 N CA 0.841 53.899 53.050 0.014 0.000 0.690 68 N CB -1.402 37.094 38.487 0.016 0.000 0.991 68 N HN 0.361 nan 8.380 nan 0.000 0.552 69 S N -1.513 114.191 115.700 0.008 0.000 2.903 69 S HA 0.909 5.377 4.470 -0.002 0.000 0.314 69 S C -1.068 173.532 174.600 -0.001 0.000 1.177 69 S CA 0.356 58.558 58.200 0.003 0.000 0.859 69 S CB 1.283 64.489 63.200 0.009 0.000 1.265 69 S HN 1.002 nan 8.310 nan 0.000 0.584 70 S N -0.265 115.433 115.700 -0.003 0.000 2.615 70 S HA 0.467 4.936 4.470 -0.002 0.000 0.269 70 S C 0.492 175.100 174.600 0.014 0.000 1.161 70 S CA -0.809 57.387 58.200 -0.007 0.000 0.817 70 S CB 0.316 63.498 63.200 -0.030 0.000 1.131 70 S HN 0.559 nan 8.310 nan 0.000 0.467 71 L N 1.118 122.349 121.223 0.013 0.000 2.079 71 L HA -0.082 4.256 4.340 -0.002 0.000 0.210 71 L C 2.246 179.195 176.870 0.131 0.000 1.081 71 L CA 1.988 56.873 54.840 0.075 0.000 0.752 71 L CB -0.612 41.380 42.059 -0.113 0.000 0.896 71 L HN 0.940 nan 8.230 nan 0.000 0.433 72 D N -0.183 120.188 120.400 -0.048 0.000 2.378 72 D HA -0.161 4.477 4.640 -0.002 0.000 0.227 72 D C 1.519 177.468 176.300 -0.585 0.000 1.012 72 D CA 0.586 54.408 54.000 -0.297 0.000 0.905 72 D CB -0.026 40.642 40.800 -0.221 0.000 0.895 72 D HN 0.317 nan 8.370 nan 0.000 0.532 73 R N 0.196 120.574 120.500 -0.204 0.000 2.509 73 R HA 0.219 4.557 4.340 -0.002 0.000 0.300 73 R C -0.081 176.242 176.300 0.038 0.000 0.985 73 R CA -0.281 55.747 56.100 -0.120 0.000 1.092 73 R CB 1.400 31.662 30.300 -0.062 0.000 1.237 73 R HN 0.043 nan 8.270 nan 0.000 0.546 74 V N 1.435 121.453 119.914 0.173 0.000 2.555 74 V HA -0.008 4.111 4.120 -0.002 0.000 0.286 74 V C 1.521 177.736 176.094 0.201 0.000 1.044 74 V CA 0.214 62.626 62.300 0.186 0.000 1.026 74 V CB 1.767 33.735 31.823 0.241 0.000 0.981 74 V HN -0.044 nan 8.190 nan 0.000 0.480 75 V N 3.505 123.453 119.914 0.056 0.000 2.436 75 V HA 0.169 4.288 4.120 -0.002 0.000 0.240 75 V C 0.543 176.613 176.094 -0.040 0.000 1.040 75 V CA 0.960 63.270 62.300 0.017 0.000 1.052 75 V CB -0.039 31.765 31.823 -0.032 0.000 0.707 75 V HN 0.833 nan 8.190 nan 0.000 0.469 76 K N -0.212 120.149 120.400 -0.064 0.000 2.498 76 K HA 0.628 4.947 4.320 -0.002 0.000 0.254 76 K C -1.752 174.800 176.600 -0.079 0.000 0.933 76 K CA -0.361 55.880 56.287 -0.076 0.000 0.806 76 K CB 2.330 34.794 32.500 -0.059 0.000 1.301 76 K HN -0.088 nan 8.250 nan 0.000 0.432 77 V N 3.462 123.320 119.914 -0.094 0.000 2.656 77 V HA 0.517 4.636 4.120 -0.002 0.000 0.307 77 V C -1.068 174.954 176.094 -0.119 0.000 1.051 77 V CA -0.930 61.324 62.300 -0.077 0.000 0.893 77 V CB 2.058 33.845 31.823 -0.060 0.000 0.999 77 V HN 0.850 nan 8.190 nan 0.000 0.426 78 N N 3.741 122.357 118.700 -0.140 0.000 2.354 78 N HA 0.651 5.389 4.740 -0.002 0.000 0.287 78 N C -1.246 173.996 175.510 -0.447 0.000 1.016 78 N CA -0.554 52.304 53.050 -0.319 0.000 0.871 78 N CB 1.616 39.912 38.487 -0.320 0.000 1.299 78 N HN 0.428 nan 8.380 nan 0.000 0.482 79 I N 2.579 122.804 120.570 -0.575 0.000 2.441 79 I HA 0.419 4.587 4.170 -0.002 0.000 0.295 79 I C -0.745 174.946 176.117 -0.709 0.000 0.994 79 I CA -0.632 60.342 61.300 -0.543 0.000 1.144 79 I CB 0.567 38.261 38.000 -0.510 0.000 1.314 79 I HN 0.433 nan 8.210 nan 0.000 0.445 80 F N 6.052 125.906 119.950 -0.160 0.000 2.460 80 F HA 0.514 5.041 4.527 -0.001 0.000 0.341 80 F C -0.038 175.687 175.800 -0.126 0.000 1.130 80 F CA -0.566 57.365 58.000 -0.115 0.000 0.962 80 F CB 1.403 40.358 39.000 -0.076 0.000 1.171 80 F HN 0.103 nan 8.300 nan 0.000 0.436 81 L N 2.738 123.981 121.223 0.032 0.000 2.322 81 L HA 0.576 4.915 4.340 -0.002 0.000 0.279 81 L C 1.057 177.959 176.870 0.054 0.000 1.036 81 L CA -0.685 54.167 54.840 0.019 0.000 0.807 81 L CB 1.856 43.917 42.059 0.002 0.000 1.226 81 L HN 0.790 nan 8.230 nan 0.000 0.433 82 A N 0.818 123.685 122.820 0.079 0.000 2.119 82 A HA -0.007 4.312 4.320 -0.002 0.000 0.216 82 A C 0.375 177.965 177.584 0.010 0.000 1.152 82 A CA 0.859 52.931 52.037 0.058 0.000 0.708 82 A CB -0.145 18.906 19.000 0.085 0.000 0.805 82 A HN 0.732 nan 8.150 nan 0.000 0.460 83 D N -1.306 119.075 120.400 -0.030 0.000 2.736 83 D HA 0.262 4.900 4.640 -0.002 0.000 0.243 83 D C 0.283 176.470 176.300 -0.189 0.000 1.304 83 D CA -0.584 53.293 54.000 -0.206 0.000 0.934 83 D CB 1.130 41.596 40.800 -0.556 0.000 1.382 83 D HN -0.066 nan 8.370 nan 0.000 0.571 84 I N 3.739 124.233 120.570 -0.126 0.000 2.530 84 I HA -0.168 4.001 4.170 -0.002 0.000 0.257 84 I C 1.325 177.417 176.117 -0.043 0.000 1.179 84 I CA 1.157 62.404 61.300 -0.089 0.000 1.440 84 I CB -0.127 37.799 38.000 -0.124 0.000 1.087 84 I HN 0.340 nan 8.210 nan 0.000 0.440 85 N N -0.210 118.417 118.700 -0.122 0.000 2.571 85 N HA -0.117 4.622 4.740 -0.002 0.000 0.189 85 N C 1.069 176.624 175.510 0.076 0.000 1.154 85 N CA 0.846 53.867 53.050 -0.047 0.000 0.907 85 N CB -0.501 37.933 38.487 -0.089 0.000 0.977 85 N HN 0.644 nan 8.380 nan 0.000 0.449 86 H N -1.685 117.463 119.070 0.130 0.000 2.539 86 H HA 0.078 4.632 4.556 -0.002 0.000 0.269 86 H C 1.199 176.662 175.328 0.225 0.000 0.980 86 H CA -0.460 55.678 56.048 0.150 0.000 1.152 86 H CB 0.182 30.017 29.762 0.123 0.000 1.407 86 H HN 0.045 nan 8.280 nan 0.000 0.564 87 F N 2.407 122.446 119.950 0.149 0.000 2.043 87 F HA -0.331 4.195 4.527 -0.003 0.000 0.297 87 F C 2.460 178.357 175.800 0.162 0.000 1.118 87 F CA 1.690 59.762 58.000 0.119 0.000 1.202 87 F CB -0.617 38.409 39.000 0.043 0.000 0.965 87 F HN 0.158 nan 8.300 nan 0.000 0.482 88 A N -0.075 122.833 122.820 0.146 0.000 1.883 88 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 88 A C 2.170 179.764 177.584 0.017 0.000 1.186 88 A CA 2.777 54.818 52.037 0.006 0.000 0.624 88 A CB -1.690 17.360 19.000 0.085 0.000 0.822 88 A HN 0.539 nan 8.150 nan 0.000 0.444 89 E N -1.171 119.087 120.200 0.097 0.000 2.077 89 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 89 E C 1.895 178.538 176.600 0.072 0.000 0.989 89 E CA 1.467 57.914 56.400 0.079 0.000 0.800 89 E CB -0.947 28.813 29.700 0.100 0.000 0.746 89 E HN 0.759 nan 8.360 nan 0.000 0.452 90 F N 2.319 122.276 119.950 0.012 0.000 2.102 90 F HA -0.176 4.349 4.527 -0.002 0.000 0.298 90 F C 2.034 177.832 175.800 -0.003 0.000 1.105 90 F CA 2.051 60.060 58.000 0.015 0.000 1.239 90 F CB -0.113 38.898 39.000 0.019 0.000 0.991 90 F HN 0.119 nan 8.300 nan 0.000 0.474 91 N N 0.030 118.704 118.700 -0.043 0.000 2.137 91 N HA -0.218 4.521 4.740 -0.002 0.000 0.190 91 N C 2.171 177.635 175.510 -0.077 0.000 1.017 91 N CA 1.441 54.408 53.050 -0.137 0.000 0.859 91 N CB -0.878 37.419 38.487 -0.316 0.000 1.002 91 N HN 0.359 nan 8.380 nan 0.000 0.428 92 S N 0.060 115.715 115.700 -0.075 0.000 2.368 92 S HA -0.060 4.409 4.470 -0.002 0.000 0.225 92 S C 2.019 176.592 174.600 -0.046 0.000 1.030 92 S CA 0.985 59.158 58.200 -0.044 0.000 0.999 92 S CB -0.189 62.993 63.200 -0.031 0.000 0.844 92 S HN 0.090 nan 8.310 nan 0.000 0.459 93 V N 0.631 120.491 119.914 -0.090 0.000 2.379 93 V HA -0.090 4.029 4.120 -0.002 0.000 0.245 93 V C 2.014 178.109 176.094 0.002 0.000 1.044 93 V CA 1.955 64.221 62.300 -0.057 0.000 1.036 93 V CB -0.990 30.770 31.823 -0.104 0.000 0.664 93 V HN 0.650 nan 8.190 nan 0.000 0.453 94 Y N 1.695 121.818 120.300 -0.295 0.000 2.114 94 Y HA -0.339 4.210 4.550 -0.003 0.000 0.282 94 Y C 2.412 178.378 175.900 0.109 0.000 1.165 94 Y CA 1.806 59.830 58.100 -0.126 0.000 1.148 94 Y CB -0.543 37.772 38.460 -0.242 0.000 0.972 94 Y HN 0.172 nan 8.280 nan 0.000 0.504 95 A N -0.077 122.828 122.820 0.143 0.000 2.076 95 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 95 A C 2.149 179.712 177.584 -0.035 0.000 1.160 95 A CA 1.801 53.884 52.037 0.075 0.000 0.653 95 A CB -0.543 18.492 19.000 0.058 0.000 0.801 95 A HN 0.579 nan 8.150 nan 0.000 0.455 96 K N -1.552 118.798 120.400 -0.083 0.000 2.057 96 K HA -0.119 4.200 4.320 -0.002 0.000 0.206 96 K C 1.548 177.917 176.600 -0.385 0.000 1.050 96 K CA 1.733 57.874 56.287 -0.244 0.000 0.935 96 K CB -0.290 32.004 32.500 -0.344 0.000 0.715 96 K HN 0.659 nan 8.250 nan 0.000 0.439 97 Y N -0.945 119.128 120.300 -0.379 0.000 2.490 97 Y HA 0.093 4.642 4.550 -0.002 0.000 0.285 97 Y C 0.372 175.740 175.900 -0.888 0.000 1.117 97 Y CA 0.204 57.918 58.100 -0.643 0.000 1.262 97 Y CB 0.343 38.303 38.460 -0.834 0.000 1.043 97 Y HN -0.130 nan 8.280 nan 0.000 0.553 98 F N 0.373 120.229 119.950 -0.157 0.000 2.453 98 F HA 0.316 4.841 4.527 -0.003 0.000 0.358 98 F C 0.737 176.479 175.800 -0.096 0.000 1.129 98 F CA -0.642 57.258 58.000 -0.166 0.000 1.200 98 F CB 0.317 39.090 39.000 -0.379 0.000 1.431 98 F HN -0.054 nan 8.300 nan 0.000 0.503 99 N N 0.367 119.092 118.700 0.042 0.000 2.660 99 N HA -0.021 4.718 4.740 -0.002 0.000 0.231 99 N C 1.698 177.237 175.510 0.048 0.000 1.022 99 N CA 0.965 54.030 53.050 0.026 0.000 1.178 99 N CB 0.054 38.524 38.487 -0.029 0.000 1.536 99 N HN 0.264 nan 8.380 nan 0.000 0.582 100 T N -0.370 114.212 114.554 0.046 0.000 2.746 100 T HA -0.134 4.214 4.350 -0.002 0.000 0.267 100 T C 0.440 175.212 174.700 0.120 0.000 1.039 100 T CA 1.215 63.353 62.100 0.063 0.000 1.142 100 T CB -0.384 68.514 68.868 0.049 0.000 0.866 100 T HN 0.325 nan 8.240 nan 0.000 0.444 101 H N 1.844 120.949 119.070 0.058 0.000 2.556 101 H HA 0.429 4.983 4.556 -0.002 0.000 0.310 101 H C -0.694 174.729 175.328 0.159 0.000 1.057 101 H CA -0.517 55.588 56.048 0.096 0.000 1.264 101 H CB 0.326 30.153 29.762 0.107 0.000 1.404 101 H HN -0.001 nan 8.280 nan 0.000 0.462 102 K N 6.999 127.216 120.400 -0.305 0.000 2.473 102 K HA 0.285 4.603 4.320 -0.002 0.000 0.246 102 K C -2.522 173.875 176.600 -0.338 0.000 1.011 102 K CA -1.836 54.331 56.287 -0.200 0.000 0.984 102 K CB 1.340 33.803 32.500 -0.061 0.000 1.250 102 K HN 0.537 nan 8.250 nan 0.000 0.454 103 P HA -0.025 nan 4.420 nan 0.000 0.271 103 P C -0.457 176.745 177.300 -0.164 0.000 1.233 103 P CA -0.238 62.692 63.100 -0.282 0.000 0.789 103 P CB 0.574 32.081 31.700 -0.320 0.000 0.951 104 A N 2.073 124.824 122.820 -0.115 0.000 2.406 104 A HA 0.463 4.782 4.320 -0.002 0.000 0.243 104 A C 0.307 177.838 177.584 -0.088 0.000 1.082 104 A CA 0.351 52.341 52.037 -0.079 0.000 0.786 104 A CB -0.024 18.941 19.000 -0.058 0.000 1.029 104 A HN 0.606 nan 8.150 nan 0.000 0.495 105 R N -0.469 119.984 120.500 -0.079 0.000 2.692 105 R HA 0.565 4.904 4.340 -0.002 0.000 0.269 105 R C -1.566 174.671 176.300 -0.105 0.000 1.030 105 R CA -0.330 55.708 56.100 -0.105 0.000 0.882 105 R CB 1.889 32.116 30.300 -0.121 0.000 1.250 105 R HN 0.790 nan 8.270 nan 0.000 0.465 106 S N 0.398 116.009 115.700 -0.149 0.000 2.569 106 S HA 0.664 5.133 4.470 -0.002 0.000 0.280 106 S C -1.793 172.673 174.600 -0.224 0.000 1.111 106 S CA -0.565 57.541 58.200 -0.156 0.000 0.887 106 S CB 1.941 65.046 63.200 -0.159 0.000 1.095 106 S HN 0.635 nan 8.310 nan 0.000 0.476 107 C N 3.010 122.198 119.300 -0.187 0.000 2.752 107 C HA 0.834 5.292 4.460 -0.002 0.000 0.360 107 C C -1.223 173.657 174.990 -0.184 0.000 1.081 107 C CA -0.212 58.685 59.018 -0.202 0.000 1.272 107 C CB -0.259 27.469 27.740 -0.020 0.000 1.754 107 C HN 0.921 nan 8.230 nan 0.000 0.483 108 V N 2.859 122.659 119.914 -0.190 0.000 3.159 108 V HA 1.018 5.137 4.120 -0.002 0.000 0.308 108 V C -0.254 175.811 176.094 -0.048 0.000 1.190 108 V CA -0.309 61.928 62.300 -0.106 0.000 1.037 108 V CB 1.547 33.350 31.823 -0.033 0.000 1.060 108 V HN 1.603 nan 8.190 nan 0.000 0.437 109 A N 2.171 124.968 122.820 -0.039 0.000 2.304 109 A HA 0.912 5.231 4.320 -0.002 0.000 0.323 109 A C -0.079 177.516 177.584 0.018 0.000 1.195 109 A CA -0.092 51.937 52.037 -0.014 0.000 0.826 109 A CB 1.150 20.117 19.000 -0.054 0.000 1.184 109 A HN 2.236 nan 8.150 nan 0.000 0.496 110 V N -0.385 119.556 119.914 0.044 0.000 3.267 110 V HA 0.835 4.954 4.120 -0.002 0.000 0.317 110 V C 1.203 177.299 176.094 0.003 0.000 1.131 110 V CA 0.024 62.341 62.300 0.029 0.000 1.031 110 V CB 0.966 32.807 31.823 0.030 0.000 1.159 110 V HN 1.221 nan 8.190 nan 0.000 0.454 111 A N 0.457 123.272 122.820 -0.009 0.000 1.897 111 A HA 0.705 5.024 4.320 -0.002 0.000 0.215 111 A C 1.215 178.794 177.584 -0.007 0.000 1.181 111 A CA 1.412 53.442 52.037 -0.011 0.000 0.620 111 A CB -0.530 18.460 19.000 -0.016 0.000 0.821 111 A HN 2.266 nan 8.150 nan 0.000 0.443 112 A N -2.089 120.724 122.820 -0.012 0.000 2.597 112 A HA 0.647 4.966 4.320 -0.002 0.000 0.292 112 A C -1.305 176.268 177.584 -0.018 0.000 1.057 112 A CA -0.544 51.489 52.037 -0.006 0.000 0.674 112 A CB 0.430 19.426 19.000 -0.007 0.000 1.278 112 A HN 0.329 nan 8.150 nan 0.000 0.416 113 L N 0.371 121.590 121.223 -0.006 0.000 2.309 113 L HA 0.583 4.921 4.340 -0.002 0.000 0.261 113 L C -2.421 174.447 176.870 -0.004 0.000 1.021 113 L CA -2.348 52.483 54.840 -0.015 0.000 0.823 113 L CB 2.227 44.290 42.059 0.006 0.000 1.366 113 L HN 0.441 nan 8.230 nan 0.000 0.423 114 P HA 0.108 nan 4.420 nan 0.000 0.265 114 P C 0.179 177.494 177.300 0.025 0.000 1.187 114 P CA 0.078 63.185 63.100 0.011 0.000 0.766 114 P CB 0.277 31.989 31.700 0.021 0.000 0.820 115 L N 0.862 122.100 121.223 0.026 0.000 4.429 115 L HA -0.305 4.034 4.340 -0.002 0.000 0.422 115 L C 1.202 178.089 176.870 0.029 0.000 1.149 115 L CA 0.619 55.477 54.840 0.029 0.000 0.972 115 L CB -2.668 39.413 42.059 0.037 0.000 2.059 115 L HN 0.865 nan 8.230 nan 0.000 0.870 116 G N -0.353 108.462 108.800 0.025 0.000 2.225 116 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.267 116 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.267 116 G C 0.415 175.337 174.900 0.038 0.000 1.024 116 G CA 0.763 45.880 45.100 0.028 0.000 0.784 116 G HN 1.061 nan 8.290 nan 0.000 0.507 117 V N -3.501 116.438 119.914 0.041 0.000 3.319 117 V HA 0.545 4.664 4.120 -0.002 0.000 0.303 117 V C 1.196 177.328 176.094 0.063 0.000 1.094 117 V CA 0.467 62.797 62.300 0.051 0.000 1.106 117 V CB 1.011 32.866 31.823 0.054 0.000 1.099 117 V HN 0.050 nan 8.190 nan 0.000 0.476 118 D N 0.787 121.231 120.400 0.073 0.000 2.333 118 D HA 0.165 4.803 4.640 -0.002 0.000 0.208 118 D C 0.613 176.976 176.300 0.104 0.000 0.984 118 D CA 1.055 55.119 54.000 0.107 0.000 0.873 118 D CB 0.507 41.363 40.800 0.092 0.000 0.935 118 D HN 0.764 nan 8.370 nan 0.000 0.521 119 M N -0.862 118.783 119.600 0.075 0.000 2.603 119 M HA 0.475 4.954 4.480 -0.002 0.000 0.275 119 M C -2.076 174.264 176.300 0.067 0.000 1.226 119 M CA -0.570 54.758 55.300 0.045 0.000 0.870 119 M CB 3.385 35.972 32.600 -0.022 0.000 1.716 119 M HN -0.275 nan 8.290 nan 0.000 0.482 120 E N 2.665 122.917 120.200 0.087 0.000 2.275 120 E HA 0.660 5.008 4.350 -0.002 0.000 0.270 120 E C -2.068 174.633 176.600 0.169 0.000 0.882 120 E CA -0.536 55.946 56.400 0.136 0.000 0.758 120 E CB 2.737 32.519 29.700 0.137 0.000 1.195 120 E HN 0.864 nan 8.360 nan 0.000 0.419 121 M N 4.603 124.290 119.600 0.145 0.000 2.259 121 M HA 0.348 4.827 4.480 -0.002 0.000 0.304 121 M C -1.373 175.011 176.300 0.141 0.000 1.019 121 M CA -0.315 55.062 55.300 0.129 0.000 0.922 121 M CB 1.351 34.057 32.600 0.176 0.000 1.600 121 M HN 0.552 nan 8.290 nan 0.000 0.433 122 E N 4.023 124.301 120.200 0.130 0.000 2.299 122 E HA 0.966 5.314 4.350 -0.002 0.000 0.260 122 E C -1.547 175.102 176.600 0.081 0.000 0.944 122 E CA -1.216 55.257 56.400 0.122 0.000 0.815 122 E CB 2.221 32.018 29.700 0.162 0.000 1.252 122 E HN 0.735 nan 8.360 nan 0.000 0.418 123 A N 0.849 123.712 122.820 0.072 0.000 2.586 123 A HA 0.643 4.961 4.320 -0.002 0.000 0.290 123 A C -1.556 176.015 177.584 -0.022 0.000 1.086 123 A CA -0.837 51.216 52.037 0.027 0.000 0.665 123 A CB 1.161 20.191 19.000 0.050 0.000 1.279 123 A HN 0.559 nan 8.150 nan 0.000 0.423 124 I N 0.298 120.810 120.570 -0.097 0.000 2.498 124 I HA 0.684 4.853 4.170 -0.002 0.000 0.290 124 I C 0.230 176.248 176.117 -0.166 0.000 1.032 124 I CA -0.402 60.740 61.300 -0.263 0.000 1.073 124 I CB 2.081 39.850 38.000 -0.385 0.000 1.251 124 I HN 0.966 nan 8.210 nan 0.000 0.426 125 A N 4.185 126.904 122.820 -0.168 0.000 2.532 125 A HA 0.956 5.275 4.320 -0.002 0.000 0.290 125 A C -1.194 176.343 177.584 -0.078 0.000 1.143 125 A CA -0.680 51.315 52.037 -0.070 0.000 0.728 125 A CB 1.707 20.701 19.000 -0.011 0.000 1.317 125 A HN 0.739 nan 8.150 nan 0.000 0.414 126 A N 0.124 122.923 122.820 -0.035 0.000 2.305 126 A HA 0.633 4.952 4.320 -0.002 0.000 0.322 126 A C 0.039 177.614 177.584 -0.014 0.000 1.187 126 A CA -0.316 51.705 52.037 -0.027 0.000 0.825 126 A CB 0.380 19.370 19.000 -0.015 0.000 1.164 126 A HN 0.883 nan 8.150 nan 0.000 0.498 127 E N 0.893 121.090 120.200 -0.005 0.000 2.374 127 E HA 0.482 4.831 4.350 -0.002 0.000 0.260 127 E C 0.986 177.585 176.600 -0.002 0.000 1.101 127 E CA -0.143 56.259 56.400 0.003 0.000 0.907 127 E CB 0.540 30.248 29.700 0.014 0.000 1.014 127 E HN 0.852 nan 8.360 nan 0.000 0.427 128 R N 0.000 120.498 120.500 -0.003 0.000 2.786 128 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 128 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 128 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535