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 2h47_1_I DATA FIRST_RESID 11 DATA SEQUENCE DHISLNPDLA NEDEVNScDY WRHcAVDGFL cSccGGTTTT cPPGSTPSPI DATA SEQUENCE SXIGTcHNPH DGKDYLISYH DccGKTAcGR cQcNTQTRER PGYEFFLHND DATA SEQUENCE VNWcMANENS TFHcTTSVLV GLAK 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.379 176.300 0.132 0.000 2.045 11 D CA 0.000 54.048 54.000 0.081 0.000 0.868 11 D CB 0.000 40.849 40.800 0.081 0.000 0.688 12 H N 0.851 119.925 119.070 0.007 0.000 2.904 12 H HA -0.170 4.386 4.556 0.000 0.000 0.333 12 H C 1.647 176.965 175.328 -0.018 0.000 1.271 12 H CA 1.189 57.236 56.048 -0.002 0.000 1.183 12 H CB -1.868 27.894 29.762 -0.000 0.000 1.519 12 H HN 0.564 nan 8.280 nan 0.000 0.441 13 I N -2.564 117.922 120.570 -0.139 0.000 3.637 13 I HA -0.483 3.687 4.170 0.000 0.000 0.174 13 I C 1.943 177.913 176.117 -0.245 0.000 0.660 13 I CA 2.595 63.790 61.300 -0.175 0.000 1.123 13 I CB -2.011 35.910 38.000 -0.133 0.000 0.937 13 I HN 0.645 nan 8.210 nan 0.000 0.285 14 S N 1.303 116.716 115.700 -0.478 0.000 2.723 14 S HA 0.215 4.685 4.470 0.000 0.000 0.231 14 S C 1.352 175.845 174.600 -0.179 0.000 0.967 14 S CA 0.921 58.864 58.200 -0.429 0.000 0.958 14 S CB -0.597 62.151 63.200 -0.753 0.000 0.778 14 S HN 0.714 nan 8.310 nan 0.000 0.537 15 L N -0.078 121.067 121.223 -0.129 0.000 2.766 15 L HA 0.402 4.742 4.340 0.000 0.000 0.242 15 L C 0.559 177.431 176.870 0.003 0.000 1.136 15 L CA -0.206 54.613 54.840 -0.034 0.000 0.933 15 L CB -0.107 41.910 42.059 -0.071 0.000 1.241 15 L HN 0.199 nan 8.230 nan 0.000 0.522 16 N N 1.065 119.764 118.700 -0.002 0.000 2.706 16 N HA 0.226 4.966 4.740 0.000 0.000 0.240 16 N C -2.021 173.500 175.510 0.019 0.000 1.039 16 N CA -1.489 51.564 53.050 0.005 0.000 0.888 16 N CB 1.799 40.281 38.487 -0.009 0.000 1.128 16 N HN -0.146 nan 8.380 nan 0.000 0.512 17 P HA -0.098 nan 4.420 nan 0.000 0.215 17 P C 0.809 178.094 177.300 -0.024 0.000 1.157 17 P CA 1.006 64.128 63.100 0.037 0.000 0.874 17 P CB 0.471 32.212 31.700 0.067 0.000 0.790 18 D N -1.220 119.173 120.400 -0.011 0.000 2.239 18 D HA -0.157 4.483 4.640 0.000 0.000 0.202 18 D C 1.596 177.881 176.300 -0.025 0.000 0.993 18 D CA 1.052 55.042 54.000 -0.017 0.000 0.874 18 D CB -0.424 40.371 40.800 -0.008 0.000 0.922 18 D HN 0.157 nan 8.370 nan 0.000 0.464 19 L N -0.903 120.305 121.223 -0.025 0.000 2.408 19 L HA 0.308 4.648 4.340 0.000 0.000 0.215 19 L C 1.430 178.277 176.870 -0.039 0.000 1.081 19 L CA -0.129 54.694 54.840 -0.027 0.000 0.840 19 L CB -0.216 41.831 42.059 -0.021 0.000 1.002 19 L HN -0.069 nan 8.230 nan 0.000 0.468 20 A N 0.451 123.238 122.820 -0.054 0.000 2.297 20 A HA 0.012 4.332 4.320 0.000 0.000 0.279 20 A C 0.121 177.657 177.584 -0.080 0.000 1.219 20 A CA 0.039 52.032 52.037 -0.074 0.000 0.827 20 A CB -0.212 18.716 19.000 -0.120 0.000 1.129 20 A HN 0.384 nan 8.150 nan 0.000 0.511 21 N N 0.494 119.143 118.700 -0.085 0.000 2.414 21 N HA 0.132 4.872 4.740 0.000 0.000 0.256 21 N C 0.944 176.393 175.510 -0.103 0.000 1.029 21 N CA 0.005 53.013 53.050 -0.071 0.000 0.948 21 N CB 0.851 39.313 38.487 -0.042 0.000 1.102 21 N HN 0.747 nan 8.380 nan 0.000 0.496 22 E N 2.664 122.812 120.200 -0.086 0.000 2.082 22 E HA -0.342 4.008 4.350 0.000 0.000 0.215 22 E C 0.547 177.096 176.600 -0.085 0.000 1.048 22 E CA 2.053 58.401 56.400 -0.087 0.000 0.869 22 E CB -0.525 29.142 29.700 -0.054 0.000 0.773 22 E HN 0.733 nan 8.360 nan 0.000 0.466 23 D N 0.298 120.666 120.400 -0.055 0.000 2.379 23 D HA -0.100 4.540 4.640 0.000 0.000 0.243 23 D C 1.336 177.612 176.300 -0.040 0.000 1.088 23 D CA 0.802 54.780 54.000 -0.038 0.000 0.925 23 D CB 0.078 40.866 40.800 -0.019 0.000 0.888 23 D HN 0.413 nan 8.370 nan 0.000 0.529 24 E N -0.854 119.296 120.200 -0.084 0.000 2.508 24 E HA 0.042 4.392 4.350 0.000 0.000 0.217 24 E C 1.361 177.826 176.600 -0.226 0.000 0.896 24 E CA 0.073 56.424 56.400 -0.083 0.000 1.118 24 E CB 0.860 30.532 29.700 -0.047 0.000 1.133 24 E HN 0.258 nan 8.360 nan 0.000 0.526 25 V N 0.575 120.270 119.914 -0.365 0.000 3.235 25 V HA 0.025 4.145 4.120 0.000 0.000 0.259 25 V C 1.261 177.255 176.094 -0.166 0.000 1.133 25 V CA 0.692 62.577 62.300 -0.692 0.000 1.128 25 V CB -0.211 31.269 31.823 -0.571 0.000 0.757 25 V HN 0.169 nan 8.190 nan 0.000 0.469 26 N N 0.559 119.220 118.700 -0.065 0.000 2.322 26 N HA 0.114 4.854 4.740 0.000 0.000 0.194 26 N C 0.693 176.244 175.510 0.067 0.000 1.126 26 N CA 0.306 53.373 53.050 0.027 0.000 0.845 26 N CB 0.676 39.161 38.487 -0.002 0.000 0.976 26 N HN 0.462 nan 8.380 nan 0.000 0.475 27 S N -0.386 115.369 115.700 0.092 0.000 2.554 27 S HA 0.161 4.631 4.470 0.000 0.000 0.278 27 S C 1.472 176.208 174.600 0.227 0.000 1.242 27 S CA -0.652 57.622 58.200 0.123 0.000 1.051 27 S CB 0.842 64.103 63.200 0.101 0.000 0.986 27 S HN 0.274 nan 8.310 nan 0.000 0.502 28 c N 2.843 121.540 118.600 0.162 0.000 2.419 28 c HA -0.003 4.567 4.570 0.000 0.000 0.283 28 c C 1.932 176.147 174.090 0.209 0.000 1.373 28 c CA 0.210 56.641 56.329 0.170 0.000 1.781 28 c CB -1.183 41.375 42.510 0.080 0.000 1.886 28 c HN 0.818 nan 8.230 nan 0.000 0.520 29 D N -0.895 119.618 120.400 0.189 0.000 2.317 29 D HA -0.039 4.601 4.640 0.000 0.000 0.211 29 D C 0.694 177.136 176.300 0.236 0.000 0.966 29 D CA 0.156 54.265 54.000 0.182 0.000 0.876 29 D CB -0.333 40.557 40.800 0.149 0.000 0.927 29 D HN 0.648 nan 8.370 nan 0.000 0.519 30 Y N 2.386 122.729 120.300 0.072 0.000 2.895 30 Y HA -0.222 4.328 4.550 0.000 0.000 0.334 30 Y C 1.891 177.731 175.900 -0.101 0.000 1.261 30 Y CA -0.722 57.339 58.100 -0.066 0.000 1.560 30 Y CB 0.571 38.834 38.460 -0.329 0.000 1.253 30 Y HN 0.134 nan 8.280 nan 0.000 0.582 31 W N 6.831 127.930 121.300 -0.335 0.000 2.325 31 W HA -0.256 4.404 4.660 0.000 0.000 0.299 31 W C 1.190 177.502 176.519 -0.345 0.000 1.215 31 W CA 1.563 58.730 57.345 -0.295 0.000 1.244 31 W CB -0.620 28.685 29.460 -0.257 0.000 1.140 31 W HN 0.669 nan 8.180 nan 0.000 0.523 32 R N 0.314 119.753 120.500 -1.768 0.000 2.325 32 R HA 0.008 4.348 4.340 0.000 0.000 0.214 32 R C 0.544 176.602 176.300 -0.404 0.000 0.961 32 R CA 0.770 56.070 56.100 -1.334 0.000 1.086 32 R CB -0.873 28.334 30.300 -1.821 0.000 1.037 32 R HN 0.104 nan 8.270 nan 0.000 0.493 33 H N -0.018 118.944 119.070 -0.180 0.000 2.528 33 H HA 0.092 4.648 4.556 0.000 0.000 0.282 33 H C 1.507 176.862 175.328 0.046 0.000 1.097 33 H CA -0.970 55.114 56.048 0.060 0.000 1.121 33 H CB 0.178 29.978 29.762 0.063 0.000 1.590 33 H HN 0.448 nan 8.280 nan 0.000 0.553 34 c N -0.152 118.554 118.600 0.176 0.000 2.409 34 c HA 0.223 4.793 4.570 0.000 0.000 0.288 34 c C 1.910 176.021 174.090 0.035 0.000 1.395 34 c CA 0.671 57.073 56.329 0.122 0.000 1.792 34 c CB -0.994 41.609 42.510 0.156 0.000 1.847 34 c HN 0.469 nan 8.230 nan 0.000 0.534 35 A N -0.163 122.610 122.820 -0.079 0.000 2.610 35 A HA 0.591 4.911 4.320 0.000 0.000 0.291 35 A C 0.163 177.341 177.584 -0.676 0.000 1.116 35 A CA -0.035 51.810 52.037 -0.320 0.000 0.963 35 A CB -0.010 18.860 19.000 -0.216 0.000 1.220 35 A HN 0.352 nan 8.150 nan 0.000 0.530 36 V N 1.288 120.889 119.914 -0.522 0.000 2.498 36 V HA 0.329 4.449 4.120 0.000 0.000 0.279 36 V C -0.548 175.371 176.094 -0.291 0.000 1.048 36 V CA 0.019 62.045 62.300 -0.456 0.000 0.967 36 V CB 1.312 32.980 31.823 -0.258 0.000 0.988 36 V HN 0.505 nan 8.190 nan 0.000 0.473 37 D N 3.435 123.657 120.400 -0.296 0.000 2.346 37 D HA 0.628 5.268 4.640 0.000 0.000 0.255 37 D C 0.093 176.198 176.300 -0.326 0.000 1.276 37 D CA 0.633 54.463 54.000 -0.282 0.000 0.941 37 D CB 0.838 41.468 40.800 -0.283 0.000 1.199 37 D HN 0.765 nan 8.370 nan 0.000 0.537 38 G N 1.294 109.890 108.800 -0.340 0.000 2.566 38 G HA2 0.260 4.220 3.960 0.000 0.000 0.138 38 G HA3 0.260 4.220 3.960 0.000 0.000 0.138 38 G C -1.581 172.982 174.900 -0.561 0.000 1.133 38 G CA -0.802 44.051 45.100 -0.412 0.000 1.037 38 G HN 0.180 nan 8.290 nan 0.000 0.491 39 F N 0.976 121.012 119.950 0.142 0.000 2.529 39 F HA 0.631 5.158 4.527 0.000 0.000 0.320 39 F C 0.435 176.192 175.800 -0.072 0.000 1.118 39 F CA -0.821 57.167 58.000 -0.020 0.000 0.915 39 F CB 2.015 40.955 39.000 -0.101 0.000 1.161 39 F HN 0.212 nan 8.300 nan 0.000 0.445 40 L N 2.810 124.064 121.223 0.051 0.000 2.477 40 L HA 0.027 4.367 4.340 0.000 0.000 0.272 40 L C 0.845 177.710 176.870 -0.008 0.000 1.157 40 L CA -0.331 54.482 54.840 -0.045 0.000 0.889 40 L CB 0.376 42.369 42.059 -0.109 0.000 1.158 40 L HN 0.945 nan 8.230 nan 0.000 0.473 41 c N 0.542 119.140 118.600 -0.003 0.000 2.411 41 c HA -0.170 4.400 4.570 0.000 0.000 0.279 41 c C 2.789 176.880 174.090 0.001 0.000 1.288 41 c CA 1.186 57.511 56.329 -0.008 0.000 1.764 41 c CB -0.928 41.598 42.510 0.027 0.000 1.974 41 c HN 1.038 nan 8.230 nan 0.000 0.498 42 S N -0.879 114.830 115.700 0.015 0.000 2.528 42 S HA -0.145 4.325 4.470 0.000 0.000 0.244 42 S C 0.948 175.547 174.600 -0.001 0.000 0.982 42 S CA 1.473 59.681 58.200 0.014 0.000 0.953 42 S CB -0.807 62.410 63.200 0.029 0.000 0.754 42 S HN 0.731 nan 8.310 nan 0.000 0.529 43 c N 0.087 118.682 118.600 -0.009 0.000 2.994 43 c HA 0.488 5.058 4.570 0.000 0.000 0.284 43 c C 1.014 175.083 174.090 -0.036 0.000 1.404 43 c CA -0.880 55.439 56.329 -0.017 0.000 1.775 43 c CB -1.393 41.111 42.510 -0.010 0.000 2.458 43 c HN 0.693 nan 8.230 nan 0.000 0.593 44 c N 0.813 119.392 118.600 -0.035 0.000 2.969 44 c HA 0.553 5.123 4.570 0.000 0.000 0.260 44 c C 1.715 175.816 174.090 0.017 0.000 1.618 44 c CA 0.362 56.668 56.329 -0.039 0.000 1.774 44 c CB -1.308 41.130 42.510 -0.121 0.000 3.063 44 c HN 0.802 nan 8.230 nan 0.000 0.506 45 G N 0.695 109.499 108.800 0.006 0.000 2.141 45 G HA2 0.045 4.005 3.960 0.000 0.000 0.231 45 G HA3 0.045 4.005 3.960 0.000 0.000 0.231 45 G C 0.217 175.125 174.900 0.014 0.000 0.984 45 G CA 0.164 45.270 45.100 0.010 0.000 0.660 45 G HN 0.905 nan 8.290 nan 0.000 0.525 46 G N -1.467 107.343 108.800 0.017 0.000 3.105 46 G HA2 0.955 4.915 3.960 0.000 0.000 0.277 46 G HA3 0.955 4.915 3.960 0.000 0.000 0.277 46 G C -0.082 174.827 174.900 0.015 0.000 1.375 46 G CA 0.769 45.881 45.100 0.019 0.000 0.962 46 G HN 1.332 nan 8.290 nan 0.000 0.541 47 T N -3.949 110.617 114.554 0.020 0.000 2.905 47 T HA 0.477 4.827 4.350 0.000 0.000 0.283 47 T C 1.584 176.308 174.700 0.041 0.000 1.031 47 T CA 0.679 62.792 62.100 0.021 0.000 1.002 47 T CB 1.102 69.979 68.868 0.014 0.000 1.200 47 T HN 0.978 nan 8.240 nan 0.000 0.560 48 T N -1.931 112.657 114.554 0.056 0.000 3.077 48 T HA -0.010 4.340 4.350 0.000 0.000 0.269 48 T C 1.401 176.143 174.700 0.071 0.000 1.146 48 T CA 1.325 63.484 62.100 0.099 0.000 1.091 48 T CB -1.016 67.944 68.868 0.153 0.000 0.892 48 T HN 0.966 nan 8.240 nan 0.000 0.533 49 T N -1.672 112.909 114.554 0.045 0.000 3.087 49 T HA 0.313 4.663 4.350 0.000 0.000 0.283 49 T C 0.411 175.126 174.700 0.026 0.000 0.956 49 T CA 0.064 62.183 62.100 0.032 0.000 0.894 49 T CB 0.374 69.251 68.868 0.015 0.000 1.160 49 T HN 0.568 nan 8.240 nan 0.000 0.532 50 T N -0.698 113.873 114.554 0.029 0.000 2.906 50 T HA 0.665 5.015 4.350 0.000 0.000 0.295 50 T C -0.443 174.277 174.700 0.034 0.000 1.075 50 T CA -0.737 61.376 62.100 0.023 0.000 1.005 50 T CB 1.266 70.142 68.868 0.013 0.000 1.136 50 T HN 0.203 nan 8.240 nan 0.000 0.498 51 c N 2.862 121.481 118.600 0.032 0.000 2.401 51 c HA 0.581 5.151 4.570 0.000 0.000 0.365 51 c C -2.049 172.063 174.090 0.037 0.000 1.250 51 c CA -0.936 55.420 56.329 0.046 0.000 2.131 51 c CB 0.243 42.778 42.510 0.042 0.000 2.445 51 c HN 0.720 nan 8.230 nan 0.000 0.550 52 P HA 0.104 nan 4.420 nan 0.000 0.266 52 P C -2.461 174.837 177.300 -0.002 0.000 1.193 52 P CA -0.387 62.743 63.100 0.050 0.000 0.770 52 P CB -0.180 31.606 31.700 0.144 0.000 0.836 53 P HA -0.073 nan 4.420 nan 0.000 0.261 53 P C 1.037 178.298 177.300 -0.064 0.000 1.165 53 P CA 1.852 64.933 63.100 -0.032 0.000 0.759 53 P CB -0.099 31.585 31.700 -0.026 0.000 0.772 54 G N 1.996 110.759 108.800 -0.062 0.000 2.199 54 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 54 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 54 G C 0.226 175.058 174.900 -0.113 0.000 0.982 54 G CA 0.261 45.310 45.100 -0.084 0.000 0.632 54 G HN 0.814 nan 8.290 nan 0.000 0.529 55 S N 0.285 115.915 115.700 -0.116 0.000 2.508 55 S HA 0.683 5.154 4.470 0.000 0.000 0.284 55 S C -0.079 174.503 174.600 -0.031 0.000 1.192 55 S CA 0.301 58.433 58.200 -0.114 0.000 1.070 55 S CB 2.016 65.148 63.200 -0.114 0.000 1.004 55 S HN 0.560 nan 8.310 nan 0.000 0.493 56 T N 5.083 119.631 114.554 -0.010 0.000 2.771 56 T HA 0.433 4.783 4.350 0.000 0.000 0.291 56 T C -2.591 172.138 174.700 0.049 0.000 0.954 56 T CA -1.151 60.959 62.100 0.017 0.000 1.045 56 T CB 0.822 69.702 68.868 0.020 0.000 0.917 56 T HN 0.467 nan 8.240 nan 0.000 0.484 57 P HA 0.137 nan 4.420 nan 0.000 0.269 57 P C -0.220 177.126 177.300 0.077 0.000 1.209 57 P CA -0.385 62.746 63.100 0.051 0.000 0.776 57 P CB 0.419 32.113 31.700 -0.010 0.000 0.876 58 S N 2.913 118.700 115.700 0.145 0.000 2.585 58 S HA 0.411 4.881 4.470 0.000 0.000 0.277 58 S C -1.618 173.087 174.600 0.174 0.000 1.241 58 S CA -1.166 57.158 58.200 0.206 0.000 1.041 58 S CB 0.932 64.329 63.200 0.329 0.000 0.987 58 S HN 0.332 nan 8.310 nan 0.000 0.512 59 P HA 0.135 nan 4.420 nan 0.000 0.224 59 P C 0.764 178.206 177.300 0.237 0.000 1.157 59 P CA 0.430 63.605 63.100 0.125 0.000 0.799 59 P CB -0.157 31.610 31.700 0.112 0.000 0.809 60 I N -2.474 118.279 120.570 0.306 0.000 3.205 60 I HA 0.705 4.875 4.170 0.000 0.000 0.310 60 I C -0.040 176.135 176.117 0.096 0.000 1.089 60 I CA -1.072 60.389 61.300 0.268 0.000 1.023 60 I CB 1.797 40.052 38.000 0.426 0.000 1.269 60 I HN -0.056 nan 8.210 nan 0.000 0.512 64 G N 1.164 110.104 108.800 0.234 0.000 2.619 64 G HA2 0.698 4.658 3.960 0.000 0.000 0.296 64 G HA3 0.698 4.658 3.960 0.000 0.000 0.296 64 G C -1.446 173.548 174.900 0.158 0.000 1.334 64 G CA -0.446 44.809 45.100 0.258 0.000 0.934 64 G HN 0.389 nan 8.290 nan 0.000 0.476 65 T N 0.882 115.527 114.554 0.153 0.000 2.947 65 T HA 0.403 4.753 4.350 0.000 0.000 0.337 65 T C -0.226 174.593 174.700 0.198 0.000 1.139 65 T CA -0.186 62.004 62.100 0.150 0.000 0.992 65 T CB -0.066 68.869 68.868 0.112 0.000 1.043 65 T HN 0.586 nan 8.240 nan 0.000 0.498 66 c N 2.678 121.436 118.600 0.263 0.000 2.366 66 c HA 0.504 5.074 4.570 0.000 0.000 0.345 66 c C 0.491 174.857 174.090 0.460 0.000 1.209 66 c CA -0.902 55.632 56.329 0.343 0.000 2.050 66 c CB -0.094 42.610 42.510 0.323 0.000 2.359 66 c HN 0.875 nan 8.230 nan 0.000 0.527 67 H N 2.417 121.659 119.070 0.288 0.000 2.594 67 H HA 0.272 4.828 4.556 0.000 0.000 0.304 67 H C 0.073 175.464 175.328 0.105 0.000 1.068 67 H CA 0.003 56.160 56.048 0.183 0.000 1.308 67 H CB 0.348 30.172 29.762 0.104 0.000 1.409 67 H HN 0.620 nan 8.280 nan 0.000 0.460 68 N N 7.102 125.495 118.700 -0.512 0.000 2.399 68 N HA 0.042 4.783 4.740 0.000 0.000 0.259 68 N C -1.857 173.108 175.510 -0.909 0.000 1.160 68 N CA -1.879 50.480 53.050 -1.150 0.000 0.946 68 N CB 1.117 38.770 38.487 -1.389 0.000 1.156 68 N HN 0.533 nan 8.380 nan 0.000 0.489 69 P HA -0.079 nan 4.420 nan 0.000 0.230 69 P C 0.173 177.289 177.300 -0.307 0.000 1.158 69 P CA 1.076 63.922 63.100 -0.422 0.000 0.769 69 P CB 0.303 31.878 31.700 -0.209 0.000 0.807 70 H N 0.770 119.635 119.070 -0.342 0.000 2.482 70 H HA -0.009 4.547 4.556 0.000 0.000 0.286 70 H C 0.729 176.110 175.328 0.089 0.000 1.017 70 H CA 1.622 57.592 56.048 -0.129 0.000 1.322 70 H CB -0.293 29.339 29.762 -0.217 0.000 1.426 70 H HN 0.311 nan 8.280 nan 0.000 0.546 71 D N -1.610 118.857 120.400 0.112 0.000 2.720 71 D HA 0.153 4.793 4.640 0.000 0.000 0.285 71 D C 1.216 177.514 176.300 -0.002 0.000 1.359 71 D CA -0.030 54.001 54.000 0.052 0.000 0.818 71 D CB -0.446 40.397 40.800 0.071 0.000 1.108 71 D HN 0.222 nan 8.370 nan 0.000 0.474 72 G N 0.910 109.702 108.800 -0.014 0.000 2.468 72 G HA2 -0.359 3.601 3.960 0.000 0.000 0.311 72 G HA3 -0.359 3.601 3.960 0.000 0.000 0.311 72 G C 0.009 175.054 174.900 0.241 0.000 0.942 72 G CA 0.702 45.901 45.100 0.165 0.000 0.893 72 G HN 0.487 nan 8.290 nan 0.000 0.513 73 K N 0.280 120.767 120.400 0.144 0.000 2.324 73 K HA 0.336 4.656 4.320 0.000 0.000 0.253 73 K C -0.953 175.757 176.600 0.183 0.000 0.932 73 K CA -0.939 55.409 56.287 0.102 0.000 0.799 73 K CB 1.641 34.123 32.500 -0.030 0.000 1.154 73 K HN 0.080 nan 8.250 nan 0.000 0.425 74 D N 2.739 123.204 120.400 0.107 0.000 2.280 74 D HA 0.162 4.802 4.640 0.000 0.000 0.243 74 D C -0.511 175.799 176.300 0.015 0.000 1.129 74 D CA 0.122 54.232 54.000 0.183 0.000 0.848 74 D CB 0.683 41.554 40.800 0.119 0.000 1.107 74 D HN 0.268 nan 8.370 nan 0.000 0.471 75 Y N 0.483 120.893 120.300 0.183 0.000 2.568 75 Y HA 0.406 4.956 4.550 0.000 0.000 0.327 75 Y C 0.259 176.242 175.900 0.138 0.000 1.163 75 Y CA -1.073 57.133 58.100 0.177 0.000 1.219 75 Y CB 1.373 40.008 38.460 0.291 0.000 1.308 75 Y HN 0.222 nan 8.280 nan 0.000 0.503 76 L N 3.256 124.618 121.223 0.232 0.000 2.276 76 L HA 0.478 4.818 4.340 0.000 0.000 0.286 76 L C -1.422 175.461 176.870 0.022 0.000 1.024 76 L CA -0.343 54.558 54.840 0.101 0.000 0.826 76 L CB 0.138 42.227 42.059 0.050 0.000 1.211 76 L HN 0.416 nan 8.230 nan 0.000 0.422 77 I N 3.500 124.023 120.570 -0.078 0.000 2.354 77 I HA 0.268 4.438 4.170 0.000 0.000 0.292 77 I C 0.229 176.043 176.117 -0.504 0.000 0.989 77 I CA -0.200 60.903 61.300 -0.330 0.000 1.188 77 I CB 1.489 39.184 38.000 -0.508 0.000 1.342 77 I HN 0.464 nan 8.210 nan 0.000 0.457 78 S N 6.434 121.851 115.700 -0.472 0.000 2.429 78 S HA 0.469 4.939 4.470 0.000 0.000 0.302 78 S C -0.860 173.392 174.600 -0.579 0.000 1.115 78 S CA -0.354 57.573 58.200 -0.455 0.000 1.095 78 S CB 0.130 63.158 63.200 -0.286 0.000 0.987 78 S HN 0.313 nan 8.310 nan 0.000 0.474 79 Y N 5.131 125.245 120.300 -0.310 0.000 2.804 79 Y HA 0.301 4.851 4.550 0.000 0.000 0.330 79 Y C 0.917 176.673 175.900 -0.240 0.000 1.092 79 Y CA -0.761 57.217 58.100 -0.204 0.000 1.315 79 Y CB 0.092 38.481 38.460 -0.118 0.000 1.188 79 Y HN 0.583 nan 8.280 nan 0.000 0.512 80 H N 2.276 121.393 119.070 0.078 0.000 2.646 80 H HA 0.131 4.687 4.556 0.000 0.000 0.325 80 H C -0.359 175.083 175.328 0.190 0.000 1.075 80 H CA -0.168 55.941 56.048 0.101 0.000 1.421 80 H CB 0.954 30.748 29.762 0.054 0.000 1.461 80 H HN 0.567 nan 8.280 nan 0.000 0.525 81 D N 1.673 122.303 120.400 0.383 0.000 2.294 81 D HA 0.171 4.811 4.640 0.000 0.000 0.250 81 D C 0.017 176.484 176.300 0.279 0.000 1.058 81 D CA -0.177 54.063 54.000 0.400 0.000 0.950 81 D CB 1.345 42.483 40.800 0.565 0.000 1.158 81 D HN 0.391 nan 8.370 nan 0.000 0.453 82 c N 1.160 119.875 118.600 0.192 0.000 2.376 82 c HA 0.690 5.260 4.570 0.000 0.000 0.335 82 c C 0.303 174.464 174.090 0.119 0.000 1.229 82 c CA -0.594 55.815 56.329 0.133 0.000 1.867 82 c CB 0.014 42.600 42.510 0.128 0.000 2.319 82 c HN 0.625 nan 8.230 nan 0.000 0.515 83 c N 0.328 118.987 118.600 0.099 0.000 3.259 83 c HA 0.954 5.525 4.570 0.000 0.000 0.328 83 c C 1.100 175.201 174.090 0.019 0.000 1.425 83 c CA 0.292 56.674 56.329 0.089 0.000 1.465 83 c CB 0.750 43.341 42.510 0.135 0.000 1.890 83 c HN 1.287 nan 8.230 nan 0.000 0.450 84 G N 0.490 109.300 108.800 0.016 0.000 2.195 84 G HA2 -0.131 3.829 3.960 0.000 0.000 0.224 84 G HA3 -0.131 3.829 3.960 0.000 0.000 0.224 84 G C -0.381 174.479 174.900 -0.066 0.000 0.990 84 G CA 0.244 45.332 45.100 -0.020 0.000 0.639 84 G HN 0.767 nan 8.290 nan 0.000 0.514 85 K N 1.039 121.380 120.400 -0.098 0.000 2.464 85 K HA 0.557 4.877 4.320 0.000 0.000 0.253 85 K C 0.615 177.204 176.600 -0.018 0.000 0.933 85 K CA -0.225 55.974 56.287 -0.148 0.000 0.801 85 K CB 2.010 34.246 32.500 -0.440 0.000 1.271 85 K HN 0.295 nan 8.250 nan 0.000 0.430 86 T N -0.974 113.585 114.554 0.009 0.000 2.663 86 T HA 0.179 4.529 4.350 0.000 0.000 0.325 86 T C 0.683 175.433 174.700 0.083 0.000 1.059 86 T CA -0.698 61.432 62.100 0.051 0.000 1.039 86 T CB 0.356 69.237 68.868 0.023 0.000 0.996 86 T HN 0.619 nan 8.240 nan 0.000 0.539 87 A N -0.230 122.608 122.820 0.030 0.000 2.567 87 A HA 0.168 4.489 4.320 0.000 0.000 0.240 87 A C 1.841 179.201 177.584 -0.374 0.000 1.053 87 A CA -0.031 51.936 52.037 -0.118 0.000 0.755 87 A CB -0.746 18.259 19.000 0.009 0.000 0.978 87 A HN 1.164 nan 8.150 nan 0.000 0.507 88 c N 2.434 120.560 118.600 -0.791 0.000 2.450 88 c HA 0.286 4.856 4.570 0.000 0.000 0.279 88 c C 2.210 175.782 174.090 -0.863 0.000 1.335 88 c CA 1.322 57.172 56.329 -0.798 0.000 1.749 88 c CB -1.768 40.185 42.510 -0.927 0.000 1.963 88 c HN 2.053 nan 8.230 nan 0.000 0.501 89 G N 0.854 108.680 108.800 -1.624 0.000 2.205 89 G HA2 -0.291 3.669 3.960 0.000 0.000 0.269 89 G HA3 -0.291 3.669 3.960 0.000 0.000 0.269 89 G C 0.239 174.936 174.900 -0.337 0.000 0.977 89 G CA 0.830 45.399 45.100 -0.886 0.000 0.652 89 G HN 0.708 nan 8.290 nan 0.000 0.539 90 R N -1.660 118.649 120.500 -0.318 0.000 2.732 90 R HA 0.585 4.925 4.340 0.000 0.000 0.278 90 R C 0.961 177.353 176.300 0.155 0.000 0.976 90 R CA -0.254 55.828 56.100 -0.030 0.000 0.963 90 R CB 1.100 31.349 30.300 -0.085 0.000 1.150 90 R HN 0.551 nan 8.270 nan 0.000 0.478 91 c N 2.050 120.718 118.600 0.114 0.000 3.349 91 c HA -0.144 4.426 4.570 0.000 0.000 0.275 91 c C 0.569 174.742 174.090 0.138 0.000 1.322 91 c CA 0.484 56.874 56.329 0.102 0.000 2.261 91 c CB -2.359 40.184 42.510 0.056 0.000 1.446 91 c HN 0.738 nan 8.230 nan 0.000 0.533 92 Q N -0.081 119.810 119.800 0.152 0.000 2.304 92 Q HA 0.497 4.837 4.340 0.000 0.000 0.260 92 Q C -0.183 175.783 176.000 -0.058 0.000 0.965 92 Q CA 0.167 55.974 55.803 0.006 0.000 0.898 92 Q CB 0.583 29.330 28.738 0.015 0.000 1.196 92 Q HN 0.814 nan 8.270 nan 0.000 0.402 93 c N 3.594 122.114 118.600 -0.133 0.000 2.698 93 c HA 0.475 5.046 4.570 0.000 0.000 0.309 93 c C -0.505 173.502 174.090 -0.138 0.000 1.186 93 c CA -0.919 55.350 56.329 -0.100 0.000 1.474 93 c CB 1.343 43.802 42.510 -0.085 0.000 2.020 93 c HN 0.946 nan 8.230 nan 0.000 0.474 94 N N 1.183 119.823 118.700 -0.100 0.000 2.716 94 N HA 0.432 5.172 4.740 0.000 0.000 0.253 94 N C -1.114 174.349 175.510 -0.078 0.000 1.170 94 N CA 0.113 53.095 53.050 -0.112 0.000 0.807 94 N CB 0.812 39.238 38.487 -0.102 0.000 1.183 94 N HN 0.727 nan 8.380 nan 0.000 0.524 95 T N 1.517 116.018 114.554 -0.087 0.000 2.807 95 T HA 0.332 4.682 4.350 0.000 0.000 0.279 95 T C -0.038 174.619 174.700 -0.071 0.000 0.993 95 T CA -0.649 61.420 62.100 -0.051 0.000 0.970 95 T CB 1.719 70.578 68.868 -0.015 0.000 0.950 95 T HN 0.226 nan 8.240 nan 0.000 0.441 96 Q N 1.528 121.305 119.800 -0.039 0.000 2.263 96 Q HA 0.189 4.529 4.340 0.000 0.000 0.337 96 Q C -0.136 175.863 176.000 -0.001 0.000 0.906 96 Q CA -0.238 55.544 55.803 -0.035 0.000 1.124 96 Q CB 0.537 29.256 28.738 -0.030 0.000 1.255 96 Q HN 0.578 nan 8.270 nan 0.000 0.435 97 T N 2.283 116.848 114.554 0.017 0.000 2.799 97 T HA 0.096 4.446 4.350 0.000 0.000 0.296 97 T C 0.719 175.454 174.700 0.058 0.000 0.947 97 T CA -0.054 62.076 62.100 0.049 0.000 1.141 97 T CB 0.313 69.230 68.868 0.081 0.000 0.891 97 T HN 0.233 nan 8.240 nan 0.000 0.533 98 R N 1.355 121.888 120.500 0.056 0.000 3.525 98 R HA -0.126 4.214 4.340 0.000 0.000 0.276 98 R C -0.078 176.255 176.300 0.055 0.000 1.116 98 R CA 0.469 56.607 56.100 0.062 0.000 0.745 98 R CB -1.354 28.995 30.300 0.083 0.000 1.185 98 R HN 0.730 nan 8.270 nan 0.000 0.454 99 E N 1.146 121.367 120.200 0.035 0.000 2.179 99 E HA 0.436 4.786 4.350 0.000 0.000 0.275 99 E C -0.346 176.266 176.600 0.020 0.000 0.945 99 E CA -0.549 55.867 56.400 0.027 0.000 0.792 99 E CB 1.021 30.721 29.700 -0.001 0.000 1.125 99 E HN 0.028 nan 8.360 nan 0.000 0.397 100 R N 3.049 123.555 120.500 0.009 0.000 2.867 100 R HA 0.520 4.860 4.340 0.000 0.000 0.268 100 R C -2.368 173.795 176.300 -0.228 0.000 1.014 100 R CA -2.257 53.796 56.100 -0.078 0.000 0.946 100 R CB 0.797 31.060 30.300 -0.062 0.000 1.208 100 R HN 0.400 nan 8.270 nan 0.000 0.477 101 P HA -0.010 nan 4.420 nan 0.000 0.273 101 P C 0.903 177.574 177.300 -1.047 0.000 1.258 101 P CA 0.182 62.793 63.100 -0.815 0.000 0.802 101 P CB 0.319 31.559 31.700 -0.767 0.000 1.040 102 G N -0.107 108.073 108.800 -1.033 0.000 2.485 102 G HA2 -0.281 3.679 3.960 0.000 0.000 0.221 102 G HA3 -0.281 3.679 3.960 0.000 0.000 0.221 102 G C 0.976 175.810 174.900 -0.110 0.000 1.115 102 G CA 0.917 45.750 45.100 -0.445 0.000 0.751 102 G HN 0.659 nan 8.290 nan 0.000 0.567 103 Y N -0.353 119.937 120.300 -0.017 0.000 2.639 103 Y HA 0.284 4.834 4.550 0.000 0.000 0.297 103 Y C 1.198 177.148 175.900 0.082 0.000 1.151 103 Y CA 0.236 58.353 58.100 0.028 0.000 1.335 103 Y CB -0.129 38.332 38.460 0.003 0.000 0.994 103 Y HN 0.247 nan 8.280 nan 0.000 0.548 104 E N -0.237 119.984 120.200 0.034 0.000 3.846 104 E HA 0.090 4.440 4.350 0.000 0.000 0.216 104 E C 0.108 176.809 176.600 0.167 0.000 1.092 104 E CA -0.423 56.068 56.400 0.151 0.000 1.370 104 E CB -0.341 29.421 29.700 0.104 0.000 1.227 104 E HN 0.254 nan 8.360 nan 0.000 0.442 105 F N 0.502 120.451 119.950 -0.002 0.000 2.094 105 F HA -0.310 4.217 4.527 0.000 0.000 0.296 105 F C 1.213 177.015 175.800 0.003 0.000 1.070 105 F CA 1.847 59.810 58.000 -0.062 0.000 1.255 105 F CB -0.166 38.693 39.000 -0.235 0.000 1.000 105 F HN 0.264 nan 8.300 nan 0.000 0.490 106 F N -0.758 119.358 119.950 0.277 0.000 2.731 106 F HA 0.121 4.648 4.527 0.000 0.000 0.304 106 F C 1.300 177.116 175.800 0.026 0.000 1.133 106 F CA 0.255 58.305 58.000 0.084 0.000 1.380 106 F CB -0.264 38.742 39.000 0.010 0.000 1.079 106 F HN -0.085 nan 8.300 nan 0.000 0.550 107 L N -1.557 119.777 121.223 0.184 0.000 3.135 107 L HA 0.181 4.521 4.340 0.000 0.000 0.279 107 L C 0.235 177.177 176.870 0.120 0.000 1.200 107 L CA -0.009 54.909 54.840 0.129 0.000 1.016 107 L CB 0.151 42.276 42.059 0.110 0.000 1.391 107 L HN 0.140 nan 8.230 nan 0.000 0.588 108 H N 1.338 120.393 119.070 -0.025 0.000 2.463 108 H HA 0.197 4.753 4.556 0.000 0.000 0.332 108 H C -0.086 175.211 175.328 -0.051 0.000 1.127 108 H CA -0.365 55.616 56.048 -0.113 0.000 1.238 108 H CB 1.448 31.059 29.762 -0.252 0.000 1.478 108 H HN 0.153 nan 8.280 nan 0.000 0.499 109 N N 2.703 121.193 118.700 -0.350 0.000 2.299 109 N HA -0.001 4.739 4.740 0.000 0.000 0.246 109 N C -1.009 174.138 175.510 -0.605 0.000 1.254 109 N CA -0.389 52.443 53.050 -0.364 0.000 0.879 109 N CB 0.431 38.785 38.487 -0.222 0.000 1.214 109 N HN 0.449 nan 8.380 nan 0.000 0.510 110 D N 0.732 120.495 120.400 -1.062 0.000 2.525 110 D HA 0.133 4.773 4.640 0.000 0.000 0.229 110 D C -0.088 175.814 176.300 -0.664 0.000 1.202 110 D CA 0.040 53.608 54.000 -0.720 0.000 0.828 110 D CB 1.125 41.661 40.800 -0.440 0.000 1.008 110 D HN 0.287 nan 8.370 nan 0.000 0.493 111 V N -1.582 117.850 119.914 -0.802 0.000 2.925 111 V HA 0.487 4.607 4.120 0.000 0.000 0.311 111 V C -0.338 175.243 176.094 -0.855 0.000 1.104 111 V CA -1.335 60.520 62.300 -0.741 0.000 0.954 111 V CB 2.157 33.452 31.823 -0.880 0.000 1.022 111 V HN -0.156 nan 8.190 nan 0.000 0.427 112 N N 2.338 120.670 118.700 -0.615 0.000 2.420 112 N HA 0.225 4.965 4.740 0.000 0.000 0.262 112 N C -0.085 175.150 175.510 -0.459 0.000 1.144 112 N CA -0.211 52.555 53.050 -0.475 0.000 0.952 112 N CB 0.572 38.917 38.487 -0.237 0.000 1.081 112 N HN 0.886 nan 8.380 nan 0.000 0.480 113 W N 2.552 123.800 121.300 -0.087 0.000 3.310 113 W HA 0.150 4.810 4.660 0.000 0.000 0.259 113 W C 0.812 177.395 176.519 0.106 0.000 1.324 113 W CA -0.600 56.748 57.345 0.005 0.000 1.636 113 W CB 0.237 29.699 29.460 0.002 0.000 1.104 113 W HN 0.571 nan 8.180 nan 0.000 0.722 114 c N 0.196 118.942 118.600 0.244 0.000 3.038 114 c HA 0.045 4.615 4.570 0.000 0.000 0.279 114 c C 2.614 176.798 174.090 0.156 0.000 1.276 114 c CA -0.186 56.283 56.329 0.234 0.000 1.697 114 c CB -1.270 41.389 42.510 0.247 0.000 2.032 114 c HN 0.517 nan 8.230 nan 0.000 0.636 115 M N 0.515 120.176 119.600 0.102 0.000 2.337 115 M HA -0.070 4.410 4.480 0.000 0.000 0.261 115 M C 1.558 177.919 176.300 0.102 0.000 1.067 115 M CA 2.431 57.768 55.300 0.062 0.000 1.074 115 M CB -0.385 32.214 32.600 -0.002 0.000 1.395 115 M HN 0.202 nan 8.290 nan 0.000 0.431 116 A N 0.313 123.225 122.820 0.153 0.000 2.430 116 A HA 0.321 4.641 4.320 0.000 0.000 0.243 116 A C 0.167 177.827 177.584 0.127 0.000 1.254 116 A CA -0.605 51.520 52.037 0.146 0.000 0.914 116 A CB -0.293 18.821 19.000 0.191 0.000 0.998 116 A HN 0.584 nan 8.150 nan 0.000 0.515 117 N N 0.013 118.789 118.700 0.126 0.000 2.467 117 N HA 0.039 4.779 4.740 0.000 0.000 0.262 117 N C 0.643 176.199 175.510 0.077 0.000 1.234 117 N CA -0.160 52.954 53.050 0.106 0.000 0.952 117 N CB 0.846 39.404 38.487 0.117 0.000 1.158 117 N HN 0.396 nan 8.380 nan 0.000 0.463 118 E N 0.613 120.850 120.200 0.062 0.000 2.086 118 E HA -0.229 4.122 4.350 0.000 0.000 0.200 118 E C 0.167 176.794 176.600 0.044 0.000 1.012 118 E CA 1.246 57.674 56.400 0.046 0.000 0.812 118 E CB 0.163 29.884 29.700 0.035 0.000 0.743 118 E HN 0.442 nan 8.360 nan 0.000 0.453 119 N N -0.927 117.801 118.700 0.048 0.000 2.399 119 N HA 0.039 4.779 4.740 0.000 0.000 0.280 119 N C -0.108 175.442 175.510 0.067 0.000 1.008 119 N CA 0.064 53.141 53.050 0.046 0.000 0.894 119 N CB 1.748 40.254 38.487 0.032 0.000 1.273 119 N HN -0.042 nan 8.380 nan 0.000 0.486 120 S N 1.059 116.801 115.700 0.070 0.000 2.527 120 S HA -0.065 4.405 4.470 0.000 0.000 0.222 120 S C 1.172 175.842 174.600 0.118 0.000 0.985 120 S CA -0.063 58.192 58.200 0.092 0.000 0.921 120 S CB -0.351 62.892 63.200 0.070 0.000 0.772 120 S HN 0.681 nan 8.310 nan 0.000 0.529 121 T N 2.173 116.789 114.554 0.103 0.000 2.908 121 T HA 0.154 4.504 4.350 0.000 0.000 0.301 121 T C -0.347 174.474 174.700 0.202 0.000 1.019 121 T CA -0.516 61.664 62.100 0.133 0.000 1.152 121 T CB -0.456 68.466 68.868 0.090 0.000 0.966 121 T HN 0.249 nan 8.240 nan 0.000 0.540 122 F N 5.055 125.059 119.950 0.090 0.000 2.456 122 F HA 0.351 4.878 4.527 0.000 0.000 0.358 122 F C 0.866 176.784 175.800 0.196 0.000 1.095 122 F CA -0.476 57.602 58.000 0.131 0.000 1.216 122 F CB 0.948 40.010 39.000 0.103 0.000 1.125 122 F HN 0.912 nan 8.300 nan 0.000 0.549 123 H N 4.568 123.229 119.070 -0.682 0.000 2.393 123 H HA 0.305 4.861 4.556 0.000 0.000 0.301 123 H C -0.317 174.520 175.328 -0.819 0.000 1.019 123 H CA 1.043 56.740 56.048 -0.585 0.000 1.311 123 H CB 0.530 30.122 29.762 -0.284 0.000 1.475 123 H HN 0.717 nan 8.280 nan 0.000 0.572 124 c N -1.260 116.759 118.600 -0.969 0.000 3.253 124 c HA 0.633 5.203 4.570 0.000 0.000 0.342 124 c C -0.718 173.342 174.090 -0.052 0.000 1.306 124 c CA -0.789 55.239 56.329 -0.501 0.000 1.207 124 c CB 1.125 43.448 42.510 -0.312 0.000 1.479 124 c HN 0.397 nan 8.230 nan 0.000 0.469 125 T N 2.447 117.114 114.554 0.189 0.000 2.859 125 T HA 0.775 5.125 4.350 0.000 0.000 0.281 125 T C 0.396 175.190 174.700 0.157 0.000 1.005 125 T CA 0.005 62.258 62.100 0.256 0.000 1.025 125 T CB 1.516 70.537 68.868 0.254 0.000 0.977 125 T HN 1.157 nan 8.240 nan 0.000 0.458 126 T N -0.775 113.893 114.554 0.191 0.000 2.948 126 T HA 0.658 5.008 4.350 0.000 0.000 0.285 126 T C -0.219 174.583 174.700 0.171 0.000 1.019 126 T CA -0.912 61.278 62.100 0.151 0.000 1.013 126 T CB 1.332 70.283 68.868 0.138 0.000 1.117 126 T HN 0.301 nan 8.240 nan 0.000 0.533 127 S N 1.079 116.841 115.700 0.104 0.000 2.259 127 S HA 0.427 4.897 4.470 0.000 0.000 0.181 127 S C -0.363 174.152 174.600 -0.142 0.000 1.589 127 S CA -0.697 57.473 58.200 -0.049 0.000 1.234 127 S CB 0.361 63.657 63.200 0.160 0.000 1.119 127 S HN 0.679 nan 8.310 nan 0.000 0.458 128 V N 3.431 123.254 119.914 -0.153 0.000 2.530 128 V HA 0.304 4.424 4.120 0.000 0.000 0.282 128 V C 0.334 176.338 176.094 -0.149 0.000 1.048 128 V CA -0.612 61.634 62.300 -0.089 0.000 0.997 128 V CB 1.201 33.045 31.823 0.035 0.000 0.987 128 V HN 0.714 nan 8.190 nan 0.000 0.477 129 L N 5.283 126.444 121.223 -0.102 0.000 2.313 129 L HA 0.266 4.606 4.340 0.000 0.000 0.282 129 L C 0.794 177.660 176.870 -0.008 0.000 1.092 129 L CA 0.026 54.825 54.840 -0.068 0.000 0.831 129 L CB 1.333 43.367 42.059 -0.043 0.000 1.159 129 L HN 0.561 nan 8.230 nan 0.000 0.442 130 V N 4.590 124.508 119.914 0.007 0.000 2.374 130 V HA 0.405 4.525 4.120 0.000 0.000 0.241 130 V C 1.051 177.184 176.094 0.064 0.000 1.034 130 V CA 1.024 63.338 62.300 0.022 0.000 1.037 130 V CB -0.128 31.694 31.823 -0.001 0.000 0.682 130 V HN 0.994 nan 8.190 nan 0.000 0.463 131 G N -1.225 107.645 108.800 0.117 0.000 2.336 131 G HA2 0.299 4.259 3.960 0.000 0.000 0.286 131 G HA3 0.299 4.259 3.960 0.000 0.000 0.286 131 G C -1.561 173.428 174.900 0.149 0.000 1.269 131 G CA -0.933 44.256 45.100 0.147 0.000 0.873 131 G HN 0.101 nan 8.290 nan 0.000 0.494 132 L N 1.172 122.395 121.223 -0.001 0.000 2.456 132 L HA 0.484 4.824 4.340 0.000 0.000 0.272 132 L C 1.283 178.089 176.870 -0.106 0.000 1.189 132 L CA -0.274 54.438 54.840 -0.213 0.000 0.846 132 L CB 1.126 43.045 42.059 -0.233 0.000 1.111 132 L HN 0.780 nan 8.230 nan 0.000 0.475 133 A N 5.236 127.985 122.820 -0.118 0.000 2.473 133 A HA 0.380 4.700 4.320 0.000 0.000 0.282 133 A C 0.000 177.558 177.584 -0.044 0.000 1.163 133 A CA 0.219 52.235 52.037 -0.035 0.000 0.827 133 A CB -0.230 18.771 19.000 0.002 0.000 1.098 133 A HN 0.826 nan 8.150 nan 0.000 0.515 134 K N 0.000 120.384 120.400 -0.026 0.000 2.780 134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 134 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 134 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543