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 3ezj_1_F DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQAGGSLRL ScAASGSIFS INSMDWDRQA PGKQRELVAT DATA SEQUENCE ITSGGSTNYA DSVKGRFTIS RDNAKNTVYL QMNSLKPEDT AVYYcNANVK DATA SEQUENCE TWAGMTRDYW GQGTQVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.571 176.000 -0.715 0.000 1.003 1 Q CA 0.000 55.478 55.803 -0.542 0.000 1.022 1 Q CB 0.000 28.584 28.738 -0.256 0.000 1.108 2 V N 2.684 121.902 119.914 -1.159 0.000 2.709 2 V HA 0.503 4.622 4.120 -0.001 0.000 0.308 2 V C -1.281 174.532 176.094 -0.468 0.000 1.062 2 V CA -0.658 61.247 62.300 -0.659 0.000 0.901 2 V CB 2.134 33.640 31.823 -0.528 0.000 1.003 2 V HN 0.750 nan 8.190 nan 0.000 0.425 3 Q N 4.280 123.926 119.800 -0.257 0.000 2.312 3 Q HA 0.818 5.157 4.340 -0.001 0.000 0.263 3 Q C -1.290 174.644 176.000 -0.110 0.000 0.995 3 Q CA -0.257 55.453 55.803 -0.155 0.000 0.853 3 Q CB 2.494 31.160 28.738 -0.119 0.000 1.300 3 Q HN 0.623 nan 8.270 nan 0.000 0.448 4 L N 1.615 122.791 121.223 -0.077 0.000 2.385 4 L HA 0.551 4.891 4.340 -0.001 0.000 0.273 4 L C -0.796 176.054 176.870 -0.033 0.000 0.990 4 L CA -0.648 54.154 54.840 -0.062 0.000 0.821 4 L CB 2.245 44.273 42.059 -0.053 0.000 1.279 4 L HN 0.531 nan 8.230 nan 0.000 0.412 5 Q N 2.283 122.066 119.800 -0.028 0.000 2.320 5 Q HA 0.392 4.731 4.340 -0.001 0.000 0.268 5 Q C -1.134 174.885 176.000 0.031 0.000 1.023 5 Q CA -0.617 55.189 55.803 0.005 0.000 0.744 5 Q CB 1.818 30.557 28.738 0.002 0.000 1.246 5 Q HN 0.524 nan 8.270 nan 0.000 0.462 6 E N 0.992 121.236 120.200 0.072 0.000 2.345 6 E HA 0.568 4.917 4.350 -0.001 0.000 0.259 6 E C -0.782 175.898 176.600 0.133 0.000 1.117 6 E CA -0.032 56.461 56.400 0.154 0.000 0.913 6 E CB 1.428 31.258 29.700 0.216 0.000 1.057 6 E HN 0.659 nan 8.360 nan 0.000 0.432 7 S N -1.135 114.663 115.700 0.164 0.000 2.636 7 S HA 0.638 5.107 4.470 -0.001 0.000 0.266 7 S C 0.442 175.084 174.600 0.070 0.000 1.147 7 S CA -0.467 57.791 58.200 0.096 0.000 0.815 7 S CB 1.214 64.460 63.200 0.077 0.000 1.119 7 S HN 1.020 nan 8.310 nan 0.000 0.470 8 G N -0.529 108.283 108.800 0.020 0.000 2.195 8 G HA2 0.089 4.048 3.960 -0.001 0.000 0.224 8 G HA3 0.089 4.048 3.960 -0.001 0.000 0.224 8 G C 0.794 175.647 174.900 -0.077 0.000 0.990 8 G CA 0.228 45.309 45.100 -0.031 0.000 0.639 8 G HN 1.654 nan 8.290 nan 0.000 0.514 9 G N -0.379 108.387 108.800 -0.058 0.000 2.683 9 G HA2 0.740 4.699 3.960 -0.001 0.000 0.260 9 G HA3 0.740 4.699 3.960 -0.001 0.000 0.260 9 G C 0.667 175.535 174.900 -0.054 0.000 1.238 9 G CA 1.008 46.064 45.100 -0.073 0.000 0.934 9 G HN 1.833 nan 8.290 nan 0.000 0.534 10 G N -1.899 106.872 108.800 -0.048 0.000 2.359 10 G HA2 0.457 4.417 3.960 -0.001 0.000 0.293 10 G HA3 0.457 4.417 3.960 -0.001 0.000 0.293 10 G C -1.777 173.106 174.900 -0.030 0.000 1.300 10 G CA -0.396 44.685 45.100 -0.033 0.000 0.888 10 G HN 1.234 nan 8.290 nan 0.000 0.541 11 L N 0.096 121.307 121.223 -0.021 0.000 2.307 11 L HA 0.903 5.242 4.340 -0.001 0.000 0.282 11 L C -0.301 176.556 176.870 -0.022 0.000 1.051 11 L CA -0.676 54.155 54.840 -0.015 0.000 0.804 11 L CB 1.460 43.515 42.059 -0.006 0.000 1.197 11 L HN 0.812 nan 8.230 nan 0.000 0.431 12 V N 4.457 124.360 119.914 -0.019 0.000 3.048 12 V HA 0.375 4.494 4.120 -0.001 0.000 0.303 12 V C -0.666 175.421 176.094 -0.012 0.000 1.214 12 V CA -0.706 61.581 62.300 -0.023 0.000 0.984 12 V CB 2.504 34.302 31.823 -0.041 0.000 1.054 12 V HN 0.844 nan 8.190 nan 0.000 0.430 13 Q N 2.013 121.806 119.800 -0.011 0.000 2.306 13 Q HA 0.633 4.972 4.340 -0.001 0.000 0.241 13 Q C 0.272 176.271 176.000 -0.002 0.000 0.948 13 Q CA -0.131 55.669 55.803 -0.005 0.000 0.886 13 Q CB 1.380 30.114 28.738 -0.006 0.000 1.227 13 Q HN 0.969 nan 8.270 nan 0.000 0.457 14 A N 1.021 123.843 122.820 0.004 0.000 2.566 14 A HA 0.318 4.637 4.320 -0.001 0.000 0.245 14 A C 1.178 178.764 177.584 0.005 0.000 1.056 14 A CA 0.964 53.007 52.037 0.009 0.000 0.757 14 A CB -0.753 18.253 19.000 0.011 0.000 0.979 14 A HN 1.004 nan 8.150 nan 0.000 0.508 15 G N 1.580 110.385 108.800 0.008 0.000 2.213 15 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.236 15 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.236 15 G C 1.008 175.905 174.900 -0.006 0.000 0.991 15 G CA 0.477 45.578 45.100 0.003 0.000 0.629 15 G HN 1.941 nan 8.290 nan 0.000 0.517 16 G N -0.153 108.640 108.800 -0.012 0.000 2.588 16 G HA2 0.678 4.637 3.960 -0.001 0.000 0.278 16 G HA3 0.678 4.637 3.960 -0.001 0.000 0.278 16 G C 0.286 175.161 174.900 -0.041 0.000 1.307 16 G CA 1.014 46.098 45.100 -0.027 0.000 1.016 16 G HN 1.801 nan 8.290 nan 0.000 0.503 17 S N -1.472 114.189 115.700 -0.065 0.000 2.546 17 S HA 0.756 5.225 4.470 -0.001 0.000 0.274 17 S C -1.052 173.468 174.600 -0.133 0.000 1.121 17 S CA -0.825 57.314 58.200 -0.101 0.000 0.887 17 S CB 1.721 64.866 63.200 -0.091 0.000 1.094 17 S HN 0.554 nan 8.310 nan 0.000 0.474 18 L N 1.468 122.571 121.223 -0.201 0.000 2.376 18 L HA 0.675 5.014 4.340 -0.001 0.000 0.258 18 L C -0.346 176.363 176.870 -0.268 0.000 1.013 18 L CA -0.863 53.846 54.840 -0.219 0.000 0.822 18 L CB 2.476 44.383 42.059 -0.252 0.000 1.388 18 L HN 0.817 nan 8.230 nan 0.000 0.413 19 R N 2.182 122.552 120.500 -0.218 0.000 2.388 19 R HA 0.565 4.905 4.340 -0.001 0.000 0.314 19 R C -1.475 174.717 176.300 -0.179 0.000 0.959 19 R CA -0.565 55.411 56.100 -0.206 0.000 0.851 19 R CB 0.947 31.164 30.300 -0.139 0.000 1.168 19 R HN 0.570 nan 8.270 nan 0.000 0.472 20 L N 2.817 123.856 121.223 -0.306 0.000 2.371 20 L HA 0.377 4.716 4.340 -0.001 0.000 0.272 20 L C -0.056 176.838 176.870 0.040 0.000 1.124 20 L CA -0.312 54.362 54.840 -0.277 0.000 0.816 20 L CB 1.669 43.243 42.059 -0.808 0.000 1.129 20 L HN 0.637 nan 8.230 nan 0.000 0.448 21 S N 0.982 116.815 115.700 0.222 0.000 2.526 21 S HA 0.503 4.972 4.470 -0.001 0.000 0.293 21 S C -1.054 173.728 174.600 0.304 0.000 1.092 21 S CA -0.628 57.736 58.200 0.274 0.000 0.980 21 S CB 2.072 65.411 63.200 0.233 0.000 1.048 21 S HN 0.721 nan 8.310 nan 0.000 0.483 22 c N 2.983 121.668 118.600 0.142 0.000 2.522 22 c HA 0.789 5.358 4.570 -0.001 0.000 0.344 22 c C -0.100 173.931 174.090 -0.099 0.000 1.104 22 c CA -0.407 55.928 56.329 0.010 0.000 1.317 22 c CB -0.870 41.524 42.510 -0.193 0.000 1.896 22 c HN 1.005 nan 8.230 nan 0.000 0.443 23 A N 4.863 127.643 122.820 -0.066 0.000 2.269 23 A HA 0.766 5.086 4.320 -0.001 0.000 0.302 23 A C 0.414 177.951 177.584 -0.078 0.000 1.266 23 A CA 0.244 52.237 52.037 -0.073 0.000 0.894 23 A CB 0.446 19.424 19.000 -0.037 0.000 1.147 23 A HN 1.789 nan 8.150 nan 0.000 0.537 24 A N 2.683 125.448 122.820 -0.092 0.000 2.293 24 A HA 0.835 5.154 4.320 -0.001 0.000 0.302 24 A C 0.498 178.033 177.584 -0.083 0.000 1.119 24 A CA 0.218 52.196 52.037 -0.098 0.000 0.823 24 A CB 0.505 19.437 19.000 -0.113 0.000 1.097 24 A HN 1.930 nan 8.150 nan 0.000 0.491 25 S N -0.493 115.149 115.700 -0.097 0.000 2.625 25 S HA 0.905 5.374 4.470 -0.001 0.000 0.271 25 S C 0.296 174.825 174.600 -0.118 0.000 1.161 25 S CA 0.181 58.331 58.200 -0.083 0.000 0.820 25 S CB 0.954 64.117 63.200 -0.063 0.000 1.137 25 S HN 2.717 nan 8.310 nan 0.000 0.470 26 G N 1.145 109.891 108.800 -0.090 0.000 2.603 26 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.245 26 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.245 26 G C 0.032 174.876 174.900 -0.093 0.000 1.195 26 G CA -0.139 44.896 45.100 -0.108 0.000 0.953 26 G HN 1.626 nan 8.290 nan 0.000 0.566 27 S N 2.100 117.679 115.700 -0.202 0.000 3.983 27 S HA 0.320 4.790 4.470 -0.001 0.000 0.194 27 S C 1.989 176.342 174.600 -0.411 0.000 1.464 27 S CA -0.265 57.754 58.200 -0.302 0.000 1.021 27 S CB -0.095 62.767 63.200 -0.565 0.000 1.424 27 S HN 0.499 nan 8.310 nan 0.000 0.473 28 I N 1.658 122.138 120.570 -0.151 0.000 2.248 28 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 28 I C 2.049 178.103 176.117 -0.104 0.000 1.107 28 I CA 1.386 62.620 61.300 -0.110 0.000 1.373 28 I CB -1.505 36.487 38.000 -0.013 0.000 1.055 28 I HN 0.647 nan 8.210 nan 0.000 0.418 29 F N 1.787 121.699 119.950 -0.063 0.000 2.333 29 F HA -0.134 4.392 4.527 -0.001 0.000 0.300 29 F C 2.409 178.160 175.800 -0.081 0.000 1.083 29 F CA 1.095 59.063 58.000 -0.053 0.000 1.395 29 F CB -1.350 37.634 39.000 -0.027 0.000 1.056 29 F HN 0.099 nan 8.300 nan 0.000 0.529 30 S N 0.658 115.791 115.700 -0.944 0.000 2.470 30 S HA 0.128 4.598 4.470 -0.001 0.000 0.225 30 S C 0.783 175.183 174.600 -0.333 0.000 1.006 30 S CA -0.149 57.631 58.200 -0.699 0.000 0.934 30 S CB -1.059 61.592 63.200 -0.914 0.000 0.778 30 S HN 0.344 nan 8.310 nan 0.000 0.517 31 I N 4.180 124.587 120.570 -0.271 0.000 2.752 31 I HA 0.004 4.173 4.170 -0.001 0.000 0.286 31 I C 0.989 177.047 176.117 -0.099 0.000 1.180 31 I CA -0.171 61.036 61.300 -0.155 0.000 1.404 31 I CB 0.203 38.126 38.000 -0.128 0.000 1.389 31 I HN 0.400 nan 8.210 nan 0.000 0.549 32 N N 3.377 122.031 118.700 -0.077 0.000 2.184 32 N HA 0.065 4.804 4.740 -0.001 0.000 0.206 32 N C -0.079 175.408 175.510 -0.038 0.000 1.151 32 N CA -0.249 52.773 53.050 -0.047 0.000 0.878 32 N CB 0.874 39.338 38.487 -0.039 0.000 1.014 32 N HN 0.498 nan 8.380 nan 0.000 0.512 33 S N -0.331 115.342 115.700 -0.045 0.000 2.542 33 S HA 0.564 5.033 4.470 -0.001 0.000 0.276 33 S C -1.917 172.651 174.600 -0.053 0.000 1.148 33 S CA -0.868 57.307 58.200 -0.042 0.000 0.886 33 S CB 0.675 63.853 63.200 -0.037 0.000 1.109 33 S HN 0.091 nan 8.310 nan 0.000 0.458 34 M N 3.418 122.982 119.600 -0.059 0.000 2.326 34 M HA 0.451 4.930 4.480 -0.001 0.000 0.306 34 M C -1.732 174.514 176.300 -0.090 0.000 1.054 34 M CA -0.439 54.805 55.300 -0.094 0.000 0.922 34 M CB 1.899 34.427 32.600 -0.120 0.000 1.632 34 M HN 0.884 nan 8.290 nan 0.000 0.436 35 D N 0.377 120.703 120.400 -0.123 0.000 2.581 35 D HA 0.601 5.240 4.640 -0.001 0.000 0.232 35 D C -1.829 174.402 176.300 -0.114 0.000 1.143 35 D CA -0.509 53.458 54.000 -0.054 0.000 0.881 35 D CB 1.052 41.847 40.800 -0.007 0.000 1.500 35 D HN 0.391 nan 8.370 nan 0.000 0.458 36 W N 0.698 122.052 121.300 0.091 0.000 2.429 36 W HA 0.416 5.075 4.660 -0.001 0.000 0.314 36 W C -0.763 175.839 176.519 0.140 0.000 1.062 36 W CA -0.241 57.198 57.345 0.155 0.000 1.211 36 W CB 1.525 31.117 29.460 0.220 0.000 1.305 36 W HN 0.448 nan 8.180 nan 0.000 0.476 37 D N 1.264 121.869 120.400 0.342 0.000 2.450 37 D HA 0.763 5.403 4.640 -0.001 0.000 0.238 37 D C -0.626 175.777 176.300 0.173 0.000 1.020 37 D CA -1.247 52.873 54.000 0.200 0.000 1.010 37 D CB 1.367 42.203 40.800 0.060 0.000 1.342 37 D HN 0.418 nan 8.370 nan 0.000 0.530 38 R N -0.731 119.758 120.500 -0.019 0.000 2.808 38 R HA 0.652 4.991 4.340 -0.001 0.000 0.272 38 R C -1.417 174.843 176.300 -0.066 0.000 0.995 38 R CA -1.094 54.863 56.100 -0.238 0.000 0.917 38 R CB 1.665 31.453 30.300 -0.853 0.000 1.217 38 R HN 0.582 nan 8.270 nan 0.000 0.471 39 Q N 1.711 121.497 119.800 -0.023 0.000 2.275 39 Q HA 0.522 4.862 4.340 -0.001 0.000 0.258 39 Q C -1.865 174.150 176.000 0.026 0.000 0.960 39 Q CA -0.549 55.285 55.803 0.051 0.000 0.801 39 Q CB 2.409 31.265 28.738 0.197 0.000 1.302 39 Q HN 0.859 nan 8.270 nan 0.000 0.433 40 A N 4.448 127.273 122.820 0.008 0.000 2.303 40 A HA 0.784 5.103 4.320 -0.001 0.000 0.317 40 A C -2.483 175.117 177.584 0.027 0.000 1.149 40 A CA -1.561 50.487 52.037 0.018 0.000 0.822 40 A CB 0.432 19.439 19.000 0.012 0.000 1.131 40 A HN 0.576 nan 8.150 nan 0.000 0.493 41 P HA 0.299 nan 4.420 nan 0.000 0.263 41 P C 0.907 178.219 177.300 0.019 0.000 1.195 41 P CA 1.755 64.873 63.100 0.030 0.000 0.762 41 P CB 0.654 32.372 31.700 0.030 0.000 0.799 42 G N 1.786 110.596 108.800 0.016 0.000 2.175 42 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.244 42 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.244 42 G C 0.037 174.939 174.900 0.004 0.000 0.982 42 G CA -0.161 44.944 45.100 0.009 0.000 0.641 42 G HN 0.554 nan 8.290 nan 0.000 0.527 43 K N -0.063 120.339 120.400 0.003 0.000 2.400 43 K HA 0.559 4.878 4.320 -0.001 0.000 0.246 43 K C -0.125 176.468 176.600 -0.011 0.000 0.995 43 K CA -1.061 55.223 56.287 -0.005 0.000 0.840 43 K CB 1.091 33.588 32.500 -0.005 0.000 1.293 43 K HN 0.060 nan 8.250 nan 0.000 0.445 44 Q N 1.703 121.490 119.800 -0.020 0.000 2.364 44 Q HA 0.035 4.374 4.340 -0.001 0.000 0.267 44 Q C -0.078 175.900 176.000 -0.036 0.000 0.999 44 Q CA 0.256 56.039 55.803 -0.033 0.000 0.886 44 Q CB 0.580 29.296 28.738 -0.037 0.000 1.243 44 Q HN 0.402 nan 8.270 nan 0.000 0.415 45 R N 2.087 122.556 120.500 -0.052 0.000 2.489 45 R HA 0.021 4.360 4.340 -0.001 0.000 0.287 45 R C -0.159 176.101 176.300 -0.066 0.000 1.053 45 R CA 0.262 56.326 56.100 -0.059 0.000 1.036 45 R CB 0.471 30.699 30.300 -0.120 0.000 0.966 45 R HN 0.735 nan 8.270 nan 0.000 0.432 46 E N 3.971 124.142 120.200 -0.047 0.000 2.343 46 E HA 0.246 4.596 4.350 -0.001 0.000 0.270 46 E C -1.398 175.192 176.600 -0.015 0.000 0.895 46 E CA -1.101 55.277 56.400 -0.038 0.000 0.767 46 E CB 1.348 31.031 29.700 -0.029 0.000 1.248 46 E HN 0.346 nan 8.360 nan 0.000 0.440 47 L N 2.976 124.196 121.223 -0.006 0.000 2.367 47 L HA 0.131 4.470 4.340 -0.001 0.000 0.275 47 L C 0.078 176.991 176.870 0.073 0.000 1.129 47 L CA 0.255 55.113 54.840 0.029 0.000 0.839 47 L CB 1.434 43.498 42.059 0.007 0.000 1.133 47 L HN 0.735 nan 8.230 nan 0.000 0.453 48 V N 4.225 124.230 119.914 0.151 0.000 2.484 48 V HA 0.513 4.632 4.120 -0.001 0.000 0.236 48 V C 0.614 176.848 176.094 0.233 0.000 1.062 48 V CA 0.832 63.265 62.300 0.221 0.000 1.081 48 V CB -0.199 31.858 31.823 0.390 0.000 0.751 48 V HN 0.891 nan 8.190 nan 0.000 0.484 49 A N -0.888 122.084 122.820 0.253 0.000 2.574 49 A HA 0.735 5.054 4.320 -0.001 0.000 0.297 49 A C -0.727 176.910 177.584 0.088 0.000 1.062 49 A CA -0.273 51.842 52.037 0.129 0.000 0.686 49 A CB 1.834 20.979 19.000 0.240 0.000 1.285 49 A HN 0.169 nan 8.150 nan 0.000 0.403 50 T N 1.407 115.914 114.554 -0.078 0.000 2.912 50 T HA 0.637 4.986 4.350 -0.001 0.000 0.299 50 T C -1.026 173.626 174.700 -0.081 0.000 1.052 50 T CA -0.173 61.900 62.100 -0.045 0.000 0.996 50 T CB 1.384 70.220 68.868 -0.053 0.000 1.070 50 T HN 0.724 nan 8.240 nan 0.000 0.465 51 I N 3.193 123.747 120.570 -0.027 0.000 2.447 51 I HA 0.455 4.624 4.170 -0.001 0.000 0.287 51 I C 0.524 176.631 176.117 -0.017 0.000 1.023 51 I CA -0.411 60.880 61.300 -0.016 0.000 1.083 51 I CB 1.553 39.571 38.000 0.030 0.000 1.245 51 I HN 0.830 nan 8.210 nan 0.000 0.434 52 T N 1.970 116.515 114.554 -0.016 0.000 2.788 52 T HA 0.174 4.523 4.350 -0.001 0.000 0.280 52 T C 1.318 176.015 174.700 -0.006 0.000 0.984 52 T CA 0.054 62.145 62.100 -0.014 0.000 0.972 52 T CB 1.333 70.194 68.868 -0.011 0.000 1.039 52 T HN 0.678 nan 8.240 nan 0.000 0.530 53 S N -0.505 115.191 115.700 -0.007 0.000 2.453 53 S HA 0.085 4.554 4.470 -0.001 0.000 0.231 53 S C 2.157 176.763 174.600 0.010 0.000 1.005 53 S CA 0.509 58.708 58.200 -0.001 0.000 0.949 53 S CB -1.026 62.172 63.200 -0.005 0.000 0.774 53 S HN 1.033 nan 8.310 nan 0.000 0.510 54 G N 0.625 109.432 108.800 0.010 0.000 2.650 54 G HA2 0.392 4.351 3.960 -0.001 0.000 0.214 54 G HA3 0.392 4.351 3.960 -0.001 0.000 0.214 54 G C 1.094 176.006 174.900 0.020 0.000 1.136 54 G CA 0.134 45.244 45.100 0.016 0.000 0.789 54 G HN 1.380 nan 8.290 nan 0.000 0.536 55 G N -0.792 108.020 108.800 0.019 0.000 2.159 55 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.227 55 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.227 55 G C 0.475 175.392 174.900 0.028 0.000 0.986 55 G CA 0.187 45.304 45.100 0.028 0.000 0.651 55 G HN 0.645 nan 8.290 nan 0.000 0.523 56 S N 0.888 116.598 115.700 0.016 0.000 2.568 56 S HA 0.553 5.022 4.470 -0.001 0.000 0.282 56 S C 0.637 175.231 174.600 -0.010 0.000 1.338 56 S CA 0.742 58.948 58.200 0.011 0.000 1.045 56 S CB 1.286 64.489 63.200 0.004 0.000 0.873 56 S HN 1.323 nan 8.310 nan 0.000 0.516 57 T N 0.027 114.568 114.554 -0.021 0.000 2.893 57 T HA 0.640 4.989 4.350 -0.001 0.000 0.291 57 T C -0.857 173.734 174.700 -0.182 0.000 1.028 57 T CA -1.008 61.019 62.100 -0.122 0.000 0.995 57 T CB 1.381 70.188 68.868 -0.102 0.000 1.051 57 T HN 0.478 nan 8.240 nan 0.000 0.470 58 N N 0.421 118.916 118.700 -0.342 0.000 2.258 58 N HA 0.605 5.344 4.740 -0.001 0.000 0.299 58 N C -2.116 173.121 175.510 -0.454 0.000 1.047 58 N CA -0.659 52.240 53.050 -0.251 0.000 0.814 58 N CB 1.327 39.746 38.487 -0.113 0.000 1.413 58 N HN 0.685 nan 8.380 nan 0.000 0.478 59 Y N 1.022 121.355 120.300 0.055 0.000 2.406 59 Y HA 0.611 5.161 4.550 -0.000 0.000 0.340 59 Y C 0.274 176.187 175.900 0.022 0.000 0.975 59 Y CA -1.151 56.981 58.100 0.054 0.000 1.056 59 Y CB 1.787 40.276 38.460 0.049 0.000 1.210 59 Y HN 0.591 nan 8.280 nan 0.000 0.448 60 A N 1.545 124.462 122.820 0.161 0.000 2.483 60 A HA 0.020 4.339 4.320 -0.001 0.000 0.238 60 A C 1.278 178.888 177.584 0.044 0.000 1.070 60 A CA 0.411 52.491 52.037 0.073 0.000 0.770 60 A CB 0.099 19.124 19.000 0.042 0.000 1.008 60 A HN 0.995 nan 8.150 nan 0.000 0.497 61 D N 1.198 121.607 120.400 0.015 0.000 2.133 61 D HA -0.218 4.422 4.640 -0.001 0.000 0.192 61 D C 2.060 178.332 176.300 -0.046 0.000 1.001 61 D CA 2.586 56.582 54.000 -0.007 0.000 0.844 61 D CB 0.006 40.800 40.800 -0.010 0.000 0.944 61 D HN 0.610 nan 8.370 nan 0.000 0.447 62 S N -0.784 114.877 115.700 -0.066 0.000 2.442 62 S HA -0.153 4.317 4.470 -0.001 0.000 0.236 62 S C 2.042 176.514 174.600 -0.214 0.000 1.007 62 S CA 1.271 59.405 58.200 -0.111 0.000 0.965 62 S CB -0.376 62.765 63.200 -0.099 0.000 0.773 62 S HN 0.372 nan 8.310 nan 0.000 0.504 63 V N -0.907 118.849 119.914 -0.263 0.000 3.645 63 V HA 0.310 4.429 4.120 -0.001 0.000 0.275 63 V C 0.613 176.528 176.094 -0.299 0.000 1.356 63 V CA -0.361 61.625 62.300 -0.523 0.000 1.051 63 V CB -0.805 30.502 31.823 -0.860 0.000 0.828 63 V HN 0.522 nan 8.190 nan 0.000 0.441 64 K N 1.521 121.826 120.400 -0.158 0.000 2.484 64 K HA 0.407 4.726 4.320 -0.001 0.000 0.280 64 K C 1.123 177.615 176.600 -0.179 0.000 1.013 64 K CA 0.959 57.138 56.287 -0.180 0.000 1.029 64 K CB 0.442 32.900 32.500 -0.070 0.000 0.902 64 K HN 0.802 nan 8.250 nan 0.000 0.481 65 G N 3.689 112.351 108.800 -0.230 0.000 2.454 65 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.225 65 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.225 65 G C 1.164 176.014 174.900 -0.084 0.000 1.138 65 G CA 0.278 45.295 45.100 -0.139 0.000 0.667 65 G HN 0.676 nan 8.290 nan 0.000 0.512 66 R N -0.702 119.771 120.500 -0.045 0.000 2.140 66 R HA 0.324 4.663 4.340 -0.001 0.000 0.213 66 R C 0.159 176.659 176.300 0.334 0.000 1.059 66 R CA 0.678 56.840 56.100 0.104 0.000 1.000 66 R CB 0.127 30.483 30.300 0.093 0.000 0.910 66 R HN 0.308 nan 8.270 nan 0.000 0.455 67 F N 0.507 120.380 119.950 -0.128 0.000 2.495 67 F HA 0.353 4.879 4.527 -0.002 0.000 0.327 67 F C 0.010 175.745 175.800 -0.107 0.000 1.103 67 F CA -1.189 56.766 58.000 -0.076 0.000 0.949 67 F CB 2.091 41.106 39.000 0.026 0.000 1.142 67 F HN -0.311 nan 8.300 nan 0.000 0.457 68 T N 4.823 119.462 114.554 0.142 0.000 2.812 68 T HA 0.524 4.873 4.350 -0.001 0.000 0.282 68 T C -0.400 174.468 174.700 0.280 0.000 0.990 68 T CA -0.412 61.808 62.100 0.200 0.000 0.960 68 T CB 1.607 70.525 68.868 0.084 0.000 0.948 68 T HN 0.474 nan 8.240 nan 0.000 0.438 69 I N 3.352 124.189 120.570 0.445 0.000 2.488 69 I HA 0.667 4.836 4.170 -0.001 0.000 0.299 69 I C 0.154 176.425 176.117 0.257 0.000 0.984 69 I CA 0.193 61.678 61.300 0.308 0.000 1.250 69 I CB 0.882 39.035 38.000 0.255 0.000 1.389 69 I HN 0.875 nan 8.210 nan 0.000 0.488 70 S N 6.882 122.739 115.700 0.261 0.000 2.727 70 S HA 0.659 5.128 4.470 -0.001 0.000 0.278 70 S C -0.951 173.807 174.600 0.262 0.000 1.186 70 S CA -0.985 57.358 58.200 0.239 0.000 0.836 70 S CB 1.966 65.302 63.200 0.227 0.000 1.186 70 S HN 0.810 nan 8.310 nan 0.000 0.499 71 R N -0.080 120.566 120.500 0.244 0.000 2.604 71 R HA 0.550 4.889 4.340 -0.001 0.000 0.270 71 R C -2.604 173.806 176.300 0.183 0.000 1.052 71 R CA -0.296 55.898 56.100 0.158 0.000 0.902 71 R CB 1.872 32.230 30.300 0.096 0.000 1.233 71 R HN 0.787 nan 8.270 nan 0.000 0.455 72 D N 2.523 123.005 120.400 0.137 0.000 2.330 72 D HA 0.211 4.851 4.640 -0.001 0.000 0.249 72 D C -0.429 175.911 176.300 0.067 0.000 1.306 72 D CA -0.424 53.661 54.000 0.141 0.000 0.956 72 D CB 1.008 41.960 40.800 0.253 0.000 1.261 72 D HN 0.525 nan 8.370 nan 0.000 0.544 73 N N 1.699 120.430 118.700 0.051 0.000 2.381 73 N HA -0.064 4.675 4.740 -0.001 0.000 0.182 73 N C 1.656 177.183 175.510 0.029 0.000 1.025 73 N CA 0.900 53.968 53.050 0.030 0.000 0.888 73 N CB 0.114 38.619 38.487 0.029 0.000 0.965 73 N HN 0.520 nan 8.380 nan 0.000 0.438 74 A N 1.214 124.057 122.820 0.039 0.000 1.933 74 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 74 A C 1.903 179.507 177.584 0.032 0.000 1.175 74 A CA 1.317 53.375 52.037 0.035 0.000 0.628 74 A CB -0.144 18.880 19.000 0.040 0.000 0.814 74 A HN 0.231 nan 8.150 nan 0.000 0.444 75 K N -0.833 119.590 120.400 0.039 0.000 2.358 75 K HA 0.094 4.414 4.320 -0.001 0.000 0.197 75 K C -0.307 176.293 176.600 0.000 0.000 1.025 75 K CA 0.018 56.323 56.287 0.030 0.000 1.104 75 K CB 0.262 32.798 32.500 0.060 0.000 0.855 75 K HN 0.357 nan 8.250 nan 0.000 0.531 76 N N 1.961 120.657 118.700 -0.007 0.000 2.716 76 N HA -0.132 4.608 4.740 -0.001 0.000 0.250 76 N C -1.138 174.327 175.510 -0.074 0.000 1.033 76 N CA 1.274 54.304 53.050 -0.033 0.000 0.727 76 N CB -1.232 37.236 38.487 -0.030 0.000 0.950 76 N HN 0.168 nan 8.380 nan 0.000 0.541 77 T N -0.685 113.805 114.554 -0.108 0.000 2.876 77 T HA 0.635 4.984 4.350 -0.001 0.000 0.289 77 T C 0.337 174.832 174.700 -0.341 0.000 1.014 77 T CA -0.721 61.233 62.100 -0.243 0.000 0.986 77 T CB 2.710 71.382 68.868 -0.327 0.000 1.021 77 T HN 0.124 nan 8.240 nan 0.000 0.458 78 V N 0.800 120.518 119.914 -0.327 0.000 2.715 78 V HA 0.825 4.945 4.120 -0.001 0.000 0.310 78 V C -1.682 174.316 176.094 -0.160 0.000 1.054 78 V CA -0.947 61.245 62.300 -0.180 0.000 0.928 78 V CB 1.045 32.862 31.823 -0.009 0.000 1.007 78 V HN 0.805 nan 8.190 nan 0.000 0.437 79 Y N 3.181 123.658 120.300 0.294 0.000 2.524 79 Y HA 0.809 5.359 4.550 -0.000 0.000 0.344 79 Y C -0.415 175.564 175.900 0.132 0.000 1.012 79 Y CA -1.166 57.064 58.100 0.216 0.000 1.068 79 Y CB 2.160 40.666 38.460 0.077 0.000 1.249 79 Y HN 0.703 nan 8.280 nan 0.000 0.468 80 L N 2.744 123.920 121.223 -0.079 0.000 2.377 80 L HA 0.464 4.803 4.340 -0.001 0.000 0.270 80 L C -0.953 175.693 176.870 -0.372 0.000 0.991 80 L CA -0.747 53.855 54.840 -0.396 0.000 0.851 80 L CB 1.283 42.669 42.059 -1.123 0.000 1.218 80 L HN 0.645 nan 8.230 nan 0.000 0.420 81 Q N 5.093 124.758 119.800 -0.226 0.000 2.314 81 Q HA 0.471 4.811 4.340 -0.001 0.000 0.257 81 Q C -1.245 174.521 176.000 -0.390 0.000 0.975 81 Q CA 0.406 56.060 55.803 -0.248 0.000 0.933 81 Q CB 0.833 29.494 28.738 -0.128 0.000 1.195 81 Q HN 0.635 nan 8.270 nan 0.000 0.426 82 M N 4.370 123.647 119.600 -0.539 0.000 2.055 82 M HA 0.404 4.883 4.480 -0.001 0.000 0.346 82 M C -0.744 175.367 176.300 -0.315 0.000 1.074 82 M CA -0.629 54.194 55.300 -0.795 0.000 1.009 82 M CB 0.821 32.765 32.600 -1.093 0.000 1.423 82 M HN 0.459 nan 8.290 nan 0.000 0.410 83 N N 0.728 119.370 118.700 -0.097 0.000 2.477 83 N HA 0.379 5.119 4.740 -0.001 0.000 0.284 83 N C -0.010 175.543 175.510 0.071 0.000 1.182 83 N CA -0.215 52.827 53.050 -0.015 0.000 0.949 83 N CB 1.517 39.998 38.487 -0.009 0.000 1.204 83 N HN 0.617 nan 8.380 nan 0.000 0.526 84 S N -0.500 115.220 115.700 0.034 0.000 3.631 84 S HA -0.189 4.280 4.470 -0.001 0.000 0.366 84 S C 0.148 174.792 174.600 0.073 0.000 0.993 84 S CA 0.136 58.361 58.200 0.042 0.000 1.167 84 S CB -1.762 61.460 63.200 0.036 0.000 0.909 84 S HN 0.406 nan 8.310 nan 0.000 0.478 85 L N 0.867 122.130 121.223 0.068 0.000 2.453 85 L HA 0.223 4.562 4.340 -0.001 0.000 0.272 85 L C 0.853 177.764 176.870 0.068 0.000 1.182 85 L CA 0.515 55.415 54.840 0.100 0.000 0.858 85 L CB 0.406 42.497 42.059 0.054 0.000 1.120 85 L HN 0.254 nan 8.230 nan 0.000 0.474 86 K N 3.757 124.204 120.400 0.080 0.000 2.221 86 K HA 0.363 4.682 4.320 -0.001 0.000 0.243 86 K C -1.835 174.800 176.600 0.059 0.000 0.968 86 K CA -1.734 54.583 56.287 0.051 0.000 0.846 86 K CB 1.218 33.738 32.500 0.033 0.000 1.141 86 K HN 0.146 nan 8.250 nan 0.000 0.434 87 P HA -0.210 nan 4.420 nan 0.000 0.216 87 P C 0.369 177.702 177.300 0.054 0.000 1.154 87 P CA 1.400 64.526 63.100 0.044 0.000 0.865 87 P CB 0.238 31.955 31.700 0.029 0.000 0.789 88 E N -0.531 119.695 120.200 0.044 0.000 2.233 88 E HA -0.192 4.157 4.350 -0.001 0.000 0.199 88 E C 1.223 177.866 176.600 0.073 0.000 1.004 88 E CA 1.241 57.666 56.400 0.041 0.000 0.819 88 E CB -0.936 28.776 29.700 0.020 0.000 0.738 88 E HN 0.391 nan 8.360 nan 0.000 0.478 89 D N -0.314 120.159 120.400 0.122 0.000 2.340 89 D HA -0.008 4.631 4.640 -0.001 0.000 0.220 89 D C -0.151 176.316 176.300 0.278 0.000 1.039 89 D CA 0.328 54.471 54.000 0.238 0.000 0.866 89 D CB -0.015 40.981 40.800 0.328 0.000 0.913 89 D HN 0.021 nan 8.370 nan 0.000 0.523 90 T N 1.576 116.229 114.554 0.165 0.000 2.784 90 T HA 0.439 4.788 4.350 -0.001 0.000 0.291 90 T C 0.219 174.998 174.700 0.131 0.000 0.942 90 T CA 0.029 62.217 62.100 0.147 0.000 1.161 90 T CB 0.679 69.597 68.868 0.084 0.000 0.885 90 T HN 0.151 nan 8.240 nan 0.000 0.534 91 A N 3.255 126.180 122.820 0.176 0.000 2.544 91 A HA 0.600 4.919 4.320 -0.001 0.000 0.291 91 A C -1.077 176.563 177.584 0.094 0.000 1.055 91 A CA -0.769 51.298 52.037 0.050 0.000 0.651 91 A CB 0.818 19.730 19.000 -0.147 0.000 1.296 91 A HN 0.526 nan 8.150 nan 0.000 0.431 92 V N 1.372 121.270 119.914 -0.027 0.000 2.461 92 V HA 0.366 4.486 4.120 -0.001 0.000 0.275 92 V C -1.096 174.870 176.094 -0.213 0.000 1.047 92 V CA 0.133 62.377 62.300 -0.094 0.000 0.955 92 V CB 0.416 32.104 31.823 -0.226 0.000 0.988 92 V HN 0.628 nan 8.190 nan 0.000 0.471 93 Y N 5.009 125.218 120.300 -0.152 0.000 2.341 93 Y HA 0.523 5.072 4.550 -0.001 0.000 0.340 93 Y C -0.157 175.777 175.900 0.055 0.000 0.997 93 Y CA -0.628 57.497 58.100 0.042 0.000 1.149 93 Y CB 0.824 39.357 38.460 0.122 0.000 1.171 93 Y HN 0.527 nan 8.280 nan 0.000 0.494 94 Y N 1.530 122.054 120.300 0.373 0.000 2.387 94 Y HA 0.443 4.992 4.550 -0.001 0.000 0.336 94 Y C 0.046 176.021 175.900 0.124 0.000 1.067 94 Y CA -1.012 57.237 58.100 0.249 0.000 1.114 94 Y CB 1.329 39.874 38.460 0.142 0.000 1.208 94 Y HN 0.582 nan 8.280 nan 0.000 0.458 95 c N 4.169 122.763 118.600 -0.010 0.000 2.273 95 c HA 0.587 5.156 4.570 -0.001 0.000 0.328 95 c C -0.398 173.606 174.090 -0.143 0.000 1.275 95 c CA -0.489 55.520 56.329 -0.534 0.000 1.704 95 c CB -1.154 40.795 42.510 -0.935 0.000 2.326 95 c HN 0.957 nan 8.230 nan 0.000 0.517 96 N N 3.834 122.447 118.700 -0.146 0.000 2.399 96 N HA 0.653 5.393 4.740 -0.001 0.000 0.284 96 N C -0.770 174.722 175.510 -0.030 0.000 1.025 96 N CA -0.191 52.870 53.050 0.019 0.000 0.885 96 N CB 1.795 40.282 38.487 0.001 0.000 1.339 96 N HN 0.884 nan 8.380 nan 0.000 0.487 97 A N 3.241 126.083 122.820 0.037 0.000 2.252 97 A HA 0.359 4.678 4.320 -0.001 0.000 0.309 97 A C -0.306 177.314 177.584 0.059 0.000 1.285 97 A CA -0.630 51.412 52.037 0.008 0.000 0.900 97 A CB -0.152 18.842 19.000 -0.011 0.000 1.157 97 A HN 0.831 nan 8.150 nan 0.000 0.536 98 N N 2.020 120.723 118.700 0.006 0.000 2.422 98 N HA 0.437 5.176 4.740 -0.001 0.000 0.264 98 N C -0.382 175.118 175.510 -0.016 0.000 1.063 98 N CA -0.115 52.937 53.050 0.003 0.000 0.959 98 N CB 1.054 39.525 38.487 -0.026 0.000 1.087 98 N HN 0.605 nan 8.380 nan 0.000 0.483 99 V N 0.694 120.607 119.914 -0.000 0.000 3.019 99 V HA 0.616 4.735 4.120 -0.001 0.000 0.317 99 V C -0.157 175.888 176.094 -0.083 0.000 1.094 99 V CA -1.113 61.148 62.300 -0.064 0.000 1.000 99 V CB 1.604 33.387 31.823 -0.066 0.000 1.060 99 V HN 0.587 nan 8.190 nan 0.000 0.443 100 K N 1.629 121.943 120.400 -0.143 0.000 2.156 100 K HA 0.594 4.913 4.320 -0.001 0.000 0.271 100 K C 0.086 176.562 176.600 -0.207 0.000 0.995 100 K CA -0.148 56.062 56.287 -0.127 0.000 0.890 100 K CB 1.397 33.839 32.500 -0.097 0.000 1.073 100 K HN 1.124 nan 8.250 nan 0.000 0.454 101 T N -0.261 114.207 114.554 -0.143 0.000 2.902 101 T HA 0.195 4.545 4.350 -0.001 0.000 0.280 101 T C 1.022 175.665 174.700 -0.094 0.000 0.992 101 T CA -0.651 61.337 62.100 -0.186 0.000 1.015 101 T CB 0.555 69.389 68.868 -0.057 0.000 1.044 101 T HN 0.792 nan 8.240 nan 0.000 0.520 102 W N 0.383 121.717 121.300 0.057 0.000 2.364 102 W HA 0.040 4.699 4.660 -0.001 0.000 0.281 102 W C 2.591 179.135 176.519 0.042 0.000 1.219 102 W CA 0.284 57.666 57.345 0.060 0.000 1.220 102 W CB -0.361 29.136 29.460 0.061 0.000 1.127 102 W HN 0.864 nan 8.180 nan 0.000 0.556 103 A N -0.040 122.918 122.820 0.230 0.000 2.167 103 A HA 0.319 4.638 4.320 -0.001 0.000 0.214 103 A C 1.942 179.582 177.584 0.095 0.000 1.151 103 A CA 1.311 53.432 52.037 0.141 0.000 0.735 103 A CB -0.884 18.177 19.000 0.101 0.000 0.802 103 A HN 0.610 nan 8.150 nan 0.000 0.467 104 G N -2.232 106.617 108.800 0.081 0.000 2.176 104 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.232 104 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.232 104 G C 0.302 175.215 174.900 0.023 0.000 0.986 104 G CA 0.418 45.548 45.100 0.051 0.000 0.643 104 G HN 0.395 nan 8.290 nan 0.000 0.522 105 M N 0.542 120.151 119.600 0.015 0.000 2.336 105 M HA 0.612 5.091 4.480 -0.001 0.000 0.256 105 M C 1.054 177.342 176.300 -0.019 0.000 1.176 105 M CA 0.357 55.656 55.300 -0.002 0.000 0.948 105 M CB 0.944 33.544 32.600 -0.001 0.000 1.393 105 M HN 0.427 nan 8.290 nan 0.000 0.528 106 T N -0.920 113.618 114.554 -0.026 0.000 2.916 106 T HA 0.826 5.176 4.350 -0.001 0.000 0.292 106 T C -0.953 173.720 174.700 -0.045 0.000 1.064 106 T CA -0.981 61.097 62.100 -0.037 0.000 1.011 106 T CB 2.416 71.263 68.868 -0.035 0.000 1.152 106 T HN 0.727 nan 8.240 nan 0.000 0.510 107 R N 0.573 121.043 120.500 -0.049 0.000 2.626 107 R HA 0.571 4.910 4.340 -0.001 0.000 0.274 107 R C -2.058 174.196 176.300 -0.076 0.000 1.031 107 R CA -0.401 55.642 56.100 -0.095 0.000 0.898 107 R CB 1.557 31.772 30.300 -0.142 0.000 1.222 107 R HN 0.686 nan 8.270 nan 0.000 0.455 108 D N 2.498 122.849 120.400 -0.081 0.000 2.163 108 D HA 0.298 4.937 4.640 -0.001 0.000 0.248 108 D C -0.902 175.407 176.300 0.017 0.000 1.035 108 D CA 0.271 54.311 54.000 0.066 0.000 0.872 108 D CB 1.019 41.880 40.800 0.102 0.000 1.183 108 D HN 0.390 nan 8.370 nan 0.000 0.445 109 Y N 0.720 121.135 120.300 0.191 0.000 2.425 109 Y HA 0.510 5.059 4.550 -0.001 0.000 0.344 109 Y C -0.247 175.765 175.900 0.188 0.000 0.969 109 Y CA -1.064 57.064 58.100 0.047 0.000 1.052 109 Y CB 1.445 39.850 38.460 -0.092 0.000 1.215 109 Y HN 0.448 nan 8.280 nan 0.000 0.451 110 W N 0.896 122.223 121.300 0.044 0.000 3.038 110 W HA 0.914 5.574 4.660 -0.001 0.000 0.347 110 W C -0.824 175.717 176.519 0.037 0.000 1.219 110 W CA -1.719 55.627 57.345 0.002 0.000 1.142 110 W CB 0.794 30.224 29.460 -0.049 0.000 1.484 110 W HN 0.747 nan 8.180 nan 0.000 0.586 111 G N -0.273 108.669 108.800 0.237 0.000 2.552 111 G HA2 0.319 4.279 3.960 -0.001 0.000 0.324 111 G HA3 0.319 4.279 3.960 -0.001 0.000 0.324 111 G C -0.059 175.018 174.900 0.296 0.000 1.217 111 G CA -0.818 44.370 45.100 0.146 0.000 0.989 111 G HN 0.705 nan 8.290 nan 0.000 0.490 112 Q N -0.584 119.330 119.800 0.188 0.000 2.226 112 Q HA 0.206 4.546 4.340 -0.001 0.000 0.204 112 Q C 1.248 177.394 176.000 0.243 0.000 0.975 112 Q CA 0.929 56.864 55.803 0.220 0.000 0.866 112 Q CB -0.063 28.742 28.738 0.112 0.000 0.915 112 Q HN 1.075 nan 8.270 nan 0.000 0.440 113 G N 0.096 108.984 108.800 0.148 0.000 2.629 113 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.686 113 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.686 113 G C -0.936 173.951 174.900 -0.022 0.000 1.232 113 G CA -0.367 44.681 45.100 -0.087 0.000 0.803 113 G HN 0.031 nan 8.290 nan 0.000 0.638 114 T N -0.178 114.380 114.554 0.006 0.000 2.841 114 T HA 0.584 4.933 4.350 -0.001 0.000 0.285 114 T C 0.026 174.752 174.700 0.043 0.000 0.991 114 T CA -0.159 61.967 62.100 0.044 0.000 0.966 114 T CB 1.506 70.426 68.868 0.087 0.000 0.962 114 T HN 0.936 nan 8.240 nan 0.000 0.438 115 Q N 3.423 123.240 119.800 0.027 0.000 2.286 115 Q HA 0.549 4.889 4.340 -0.001 0.000 0.257 115 Q C -1.246 174.784 176.000 0.049 0.000 0.941 115 Q CA -0.212 55.619 55.803 0.047 0.000 0.912 115 Q CB 0.878 29.634 28.738 0.029 0.000 1.192 115 Q HN 0.518 nan 8.270 nan 0.000 0.410 116 V N 4.254 124.229 119.914 0.102 0.000 2.487 116 V HA 0.529 4.649 4.120 -0.001 0.000 0.298 116 V C -0.635 175.505 176.094 0.076 0.000 1.028 116 V CA -0.643 61.686 62.300 0.049 0.000 0.860 116 V CB 2.057 33.881 31.823 0.002 0.000 0.991 116 V HN 0.918 nan 8.190 nan 0.000 0.427 117 T N 4.179 118.753 114.554 0.034 0.000 2.812 117 T HA 0.594 4.943 4.350 -0.001 0.000 0.282 117 T C -0.610 174.104 174.700 0.024 0.000 0.990 117 T CA -0.456 61.666 62.100 0.037 0.000 0.960 117 T CB 1.761 70.644 68.868 0.026 0.000 0.948 117 T HN 0.305 nan 8.240 nan 0.000 0.438 118 V N 3.832 123.767 119.914 0.035 0.000 2.376 118 V HA 0.452 4.572 4.120 -0.001 0.000 0.287 118 V C 0.402 176.510 176.094 0.023 0.000 1.015 118 V CA -0.867 61.449 62.300 0.027 0.000 0.834 118 V CB 1.373 33.221 31.823 0.042 0.000 1.001 118 V HN 1.080 nan 8.190 nan 0.000 0.428 119 S N 3.700 119.409 115.700 0.014 0.000 2.632 119 S HA 0.562 5.031 4.470 -0.001 0.000 0.271 119 S C 0.405 175.011 174.600 0.011 0.000 1.260 119 S CA -0.585 57.622 58.200 0.012 0.000 1.010 119 S CB 1.413 64.617 63.200 0.008 0.000 0.965 119 S HN 0.555 nan 8.310 nan 0.000 0.534 120 S N 0.000 115.706 115.700 0.010 0.000 2.498 120 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 120 S CA 0.000 58.205 58.200 0.008 0.000 1.107 120 S CB 0.000 63.205 63.200 0.008 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517