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 1dqk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISETIRSGD WKGEKHVPVI EYEREGELVK VKVQVGKEIP HPNTTEHHIR DATA SEQUENCE YIELYFLPEG ENFVYQVGRV EFTAHGESVN GPNTSDVYTE PIAYFVLKTK DATA SEQUENCE KKGKLYALSY CNIHGLWENE VTLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 I N 1.451 121.998 120.570 -0.038 0.000 2.614 2 I HA -0.181 3.980 4.170 -0.014 0.000 0.258 2 I C 1.952 178.042 176.117 -0.045 0.000 1.189 2 I CA 2.153 63.431 61.300 -0.037 0.000 1.462 2 I CB 0.327 38.306 38.000 -0.036 0.000 1.092 2 I HN 0.906 nan 8.210 nan 0.000 0.442 3 S N 0.660 116.329 115.700 -0.051 0.000 2.440 3 S HA -0.266 4.196 4.470 -0.014 0.000 0.238 3 S C 1.778 176.343 174.600 -0.059 0.000 1.010 3 S CA 1.291 59.457 58.200 -0.056 0.000 0.972 3 S CB -0.694 62.474 63.200 -0.054 0.000 0.774 3 S HN 0.789 nan 8.310 nan 0.000 0.501 4 E N 1.423 121.592 120.200 -0.053 0.000 2.478 4 E HA -0.103 4.239 4.350 -0.014 0.000 0.198 4 E C 1.375 177.933 176.600 -0.070 0.000 1.046 4 E CA 1.277 57.644 56.400 -0.055 0.000 0.870 4 E CB -0.548 29.127 29.700 -0.042 0.000 0.818 4 E HN 0.786 nan 8.360 nan 0.000 0.527 5 T N -1.530 112.981 114.554 -0.073 0.000 3.044 5 T HA 0.310 4.651 4.350 -0.014 0.000 0.260 5 T C 0.708 175.325 174.700 -0.139 0.000 1.019 5 T CA -0.482 61.567 62.100 -0.085 0.000 0.921 5 T CB -0.172 68.672 68.868 -0.041 0.000 1.053 5 T HN 0.057 nan 8.240 nan 0.000 0.533 6 I N 2.191 122.677 120.570 -0.140 0.000 2.321 6 I HA 0.465 4.627 4.170 -0.014 0.000 0.291 6 I C 0.290 176.245 176.117 -0.270 0.000 0.998 6 I CA -0.961 60.230 61.300 -0.181 0.000 1.227 6 I CB 1.316 39.265 38.000 -0.084 0.000 1.368 6 I HN -0.052 nan 8.210 nan 0.000 0.466 7 R N 3.751 123.933 120.500 -0.530 0.000 2.598 7 R HA 0.634 4.966 4.340 -0.014 0.000 0.279 7 R C -0.153 175.998 176.300 -0.248 0.000 0.984 7 R CA -0.370 55.364 56.100 -0.610 0.000 0.999 7 R CB 2.021 31.485 30.300 -1.395 0.000 1.114 7 R HN 0.838 nan 8.270 nan 0.000 0.493 8 S N -0.434 115.252 115.700 -0.023 0.000 2.851 8 S HA 0.955 5.417 4.470 -0.014 0.000 0.313 8 S C -0.118 174.654 174.600 0.287 0.000 1.163 8 S CA -0.300 58.022 58.200 0.203 0.000 0.850 8 S CB 2.340 65.619 63.200 0.132 0.000 1.245 8 S HN 0.853 nan 8.310 nan 0.000 0.558 9 G N -0.149 108.813 108.800 0.269 0.000 2.352 9 G HA2 0.268 4.219 3.960 -0.014 0.000 0.283 9 G HA3 0.268 4.219 3.960 -0.014 0.000 0.283 9 G C -2.281 172.753 174.900 0.223 0.000 1.308 9 G CA -0.519 44.722 45.100 0.235 0.000 0.892 9 G HN 0.782 nan 8.290 nan 0.000 0.504 10 D N 1.284 121.772 120.400 0.146 0.000 2.359 10 D HA 0.233 4.865 4.640 -0.014 0.000 0.230 10 D C 1.632 177.974 176.300 0.069 0.000 1.118 10 D CA -0.699 53.331 54.000 0.050 0.000 0.844 10 D CB 0.323 41.085 40.800 -0.064 0.000 1.059 10 D HN 0.573 nan 8.370 nan 0.000 0.493 11 W N 3.895 125.221 121.300 0.044 0.000 2.632 11 W HA -0.060 4.592 4.660 -0.013 0.000 0.248 11 W C 0.759 177.275 176.519 -0.005 0.000 1.259 11 W CA -0.173 57.180 57.345 0.014 0.000 1.288 11 W CB -0.312 29.158 29.460 0.017 0.000 1.136 11 W HN 0.259 nan 8.180 nan 0.000 0.640 12 K N 1.236 121.426 120.400 -0.350 0.000 2.116 12 K HA 0.083 4.395 4.320 -0.014 0.000 0.203 12 K C 2.458 178.976 176.600 -0.136 0.000 1.052 12 K CA 1.875 57.949 56.287 -0.355 0.000 0.952 12 K CB -0.609 31.593 32.500 -0.497 0.000 0.729 12 K HN 0.185 nan 8.250 nan 0.000 0.446 13 G N -1.142 107.605 108.800 -0.089 0.000 2.743 13 G HA2 -0.028 3.923 3.960 -0.014 0.000 0.206 13 G HA3 -0.028 3.923 3.960 -0.014 0.000 0.206 13 G C -0.306 174.593 174.900 -0.002 0.000 1.115 13 G CA -0.155 44.922 45.100 -0.039 0.000 0.782 13 G HN 0.146 nan 8.290 nan 0.000 0.524 14 E N 1.202 121.419 120.200 0.028 0.000 2.081 14 E HA 0.296 4.637 4.350 -0.014 0.000 0.276 14 E C 1.455 178.041 176.600 -0.024 0.000 0.950 14 E CA -0.688 55.729 56.400 0.028 0.000 0.776 14 E CB 1.156 30.922 29.700 0.111 0.000 1.094 14 E HN 0.346 nan 8.360 nan 0.000 0.402 15 K N 3.177 123.513 120.400 -0.107 0.000 2.283 15 K HA -0.138 4.174 4.320 -0.014 0.000 0.202 15 K C 0.642 177.049 176.600 -0.322 0.000 1.048 15 K CA 1.269 57.455 56.287 -0.169 0.000 0.948 15 K CB -0.107 32.271 32.500 -0.203 0.000 0.742 15 K HN 0.491 nan 8.250 nan 0.000 0.458 16 H N 0.550 119.308 119.070 -0.520 0.000 2.502 16 H HA 0.118 4.666 4.556 -0.014 0.000 0.283 16 H C -0.099 174.854 175.328 -0.625 0.000 1.015 16 H CA 0.225 55.720 56.048 -0.922 0.000 1.298 16 H CB 0.360 28.745 29.762 -2.296 0.000 1.411 16 H HN -0.097 nan 8.280 nan 0.000 0.556 17 V N 4.905 124.710 119.914 -0.180 0.000 2.493 17 V HA 0.013 4.125 4.120 -0.014 0.000 0.292 17 V C -1.933 174.204 176.094 0.072 0.000 1.016 17 V CA -1.277 61.097 62.300 0.123 0.000 1.097 17 V CB 0.428 32.416 31.823 0.274 0.000 0.947 17 V HN 0.160 nan 8.190 nan 0.000 0.479 18 P HA 0.168 nan 4.420 nan 0.000 0.276 18 P C -0.614 176.658 177.300 -0.047 0.000 1.243 18 P CA -0.019 63.110 63.100 0.049 0.000 0.768 18 P CB 1.055 32.839 31.700 0.139 0.000 0.856 19 V N 5.943 125.747 119.914 -0.183 0.000 2.383 19 V HA 0.288 4.400 4.120 -0.014 0.000 0.275 19 V C 0.715 176.664 176.094 -0.243 0.000 1.036 19 V CA -0.468 61.580 62.300 -0.421 0.000 0.889 19 V CB 0.755 32.134 31.823 -0.740 0.000 0.985 19 V HN 0.379 nan 8.190 nan 0.000 0.459 20 I N 4.992 125.450 120.570 -0.187 0.000 2.336 20 I HA 0.536 4.697 4.170 -0.014 0.000 0.292 20 I C 0.058 176.131 176.117 -0.074 0.000 0.991 20 I CA -0.204 61.056 61.300 -0.068 0.000 1.227 20 I CB 1.264 39.273 38.000 0.015 0.000 1.366 20 I HN 0.620 nan 8.210 nan 0.000 0.466 21 E N 5.733 125.900 120.200 -0.055 0.000 2.340 21 E HA 0.565 4.907 4.350 -0.014 0.000 0.273 21 E C -1.705 174.889 176.600 -0.009 0.000 0.891 21 E CA -0.851 55.497 56.400 -0.086 0.000 0.757 21 E CB 2.880 32.500 29.700 -0.133 0.000 1.231 21 E HN 0.528 nan 8.360 nan 0.000 0.439 22 Y N -1.005 119.242 120.300 -0.087 0.000 2.597 22 Y HA 0.702 5.243 4.550 -0.015 0.000 0.340 22 Y C -1.286 174.584 175.900 -0.050 0.000 1.097 22 Y CA -1.246 56.800 58.100 -0.091 0.000 1.037 22 Y CB 1.735 40.137 38.460 -0.096 0.000 1.305 22 Y HN 0.432 nan 8.280 nan 0.000 0.463 23 E N 1.787 122.085 120.200 0.162 0.000 2.316 23 E HA 0.333 4.675 4.350 -0.014 0.000 0.254 23 E C -1.488 175.210 176.600 0.163 0.000 0.902 23 E CA -0.765 55.698 56.400 0.105 0.000 0.801 23 E CB 1.112 30.850 29.700 0.063 0.000 1.270 23 E HN 0.704 nan 8.360 nan 0.000 0.414 24 R N 3.739 124.353 120.500 0.191 0.000 2.248 24 R HA 0.150 4.482 4.340 -0.014 0.000 0.337 24 R C -0.725 175.620 176.300 0.075 0.000 1.085 24 R CA 0.061 56.235 56.100 0.122 0.000 0.934 24 R CB 0.514 30.888 30.300 0.124 0.000 1.034 24 R HN 0.477 nan 8.270 nan 0.000 0.465 25 E N 4.194 124.429 120.200 0.059 0.000 2.183 25 E HA 0.229 4.571 4.350 -0.014 0.000 0.250 25 E C 0.385 177.005 176.600 0.033 0.000 0.901 25 E CA -0.085 56.342 56.400 0.045 0.000 0.741 25 E CB 1.597 31.325 29.700 0.048 0.000 1.182 25 E HN 1.000 nan 8.360 nan 0.000 0.425 26 G N 4.215 113.032 108.800 0.028 0.000 2.531 26 G HA2 -0.413 3.538 3.960 -0.014 0.000 0.274 26 G HA3 -0.413 3.538 3.960 -0.014 0.000 0.274 26 G C 0.706 175.616 174.900 0.017 0.000 1.159 26 G CA 0.465 45.578 45.100 0.021 0.000 0.969 26 G HN 0.673 nan 8.290 nan 0.000 0.554 27 E N 0.346 120.554 120.200 0.013 0.000 2.489 27 E HA 0.328 4.670 4.350 -0.014 0.000 0.193 27 E C 0.892 177.492 176.600 0.000 0.000 1.057 27 E CA -0.068 56.336 56.400 0.007 0.000 0.866 27 E CB 0.029 29.733 29.700 0.008 0.000 0.916 27 E HN 0.487 nan 8.360 nan 0.000 0.500 28 L N 1.960 123.189 121.223 0.010 0.000 2.275 28 L HA 0.372 4.703 4.340 -0.014 0.000 0.288 28 L C -0.652 176.226 176.870 0.013 0.000 1.046 28 L CA -1.039 53.810 54.840 0.014 0.000 0.805 28 L CB 1.946 44.025 42.059 0.033 0.000 1.193 28 L HN -0.031 nan 8.230 nan 0.000 0.426 29 V N 3.894 123.802 119.914 -0.011 0.000 2.350 29 V HA 0.267 4.378 4.120 -0.014 0.000 0.285 29 V C -0.107 175.998 176.094 0.018 0.000 1.014 29 V CA -0.811 61.474 62.300 -0.024 0.000 0.831 29 V CB 1.529 33.256 31.823 -0.160 0.000 1.000 29 V HN 0.651 nan 8.190 nan 0.000 0.433 30 K N 4.054 124.500 120.400 0.078 0.000 2.253 30 K HA 0.614 4.926 4.320 -0.014 0.000 0.277 30 K C -0.828 175.734 176.600 -0.063 0.000 1.053 30 K CA -0.350 55.994 56.287 0.096 0.000 0.892 30 K CB 1.704 34.361 32.500 0.261 0.000 1.102 30 K HN 0.475 nan 8.250 nan 0.000 0.469 31 V N 3.518 123.331 119.914 -0.168 0.000 2.459 31 V HA 0.326 4.437 4.120 -0.014 0.000 0.295 31 V C -0.186 175.653 176.094 -0.424 0.000 1.029 31 V CA -0.855 61.350 62.300 -0.160 0.000 0.874 31 V CB 1.453 33.277 31.823 0.002 0.000 0.985 31 V HN 0.632 nan 8.190 nan 0.000 0.438 32 K N 3.566 123.759 120.400 -0.345 0.000 2.323 32 K HA 0.763 5.075 4.320 -0.014 0.000 0.259 32 K C -1.742 174.827 176.600 -0.051 0.000 0.947 32 K CA -0.433 55.672 56.287 -0.304 0.000 0.819 32 K CB 1.947 34.301 32.500 -0.244 0.000 1.109 32 K HN 0.526 nan 8.250 nan 0.000 0.429 33 V N 4.738 124.687 119.914 0.059 0.000 2.638 33 V HA 0.386 4.497 4.120 -0.014 0.000 0.306 33 V C -0.836 175.310 176.094 0.086 0.000 1.052 33 V CA -0.769 61.594 62.300 0.105 0.000 0.885 33 V CB 1.510 33.491 31.823 0.263 0.000 0.999 33 V HN 0.926 nan 8.190 nan 0.000 0.424 34 Q N 3.144 122.947 119.800 0.006 0.000 2.462 34 Q HA 0.832 5.164 4.340 -0.014 0.000 0.285 34 Q C -2.298 173.663 176.000 -0.064 0.000 1.035 34 Q CA -0.855 54.930 55.803 -0.030 0.000 0.799 34 Q CB 2.724 31.423 28.738 -0.066 0.000 1.452 34 Q HN 0.386 nan 8.270 nan 0.000 0.404 35 V N 1.339 121.196 119.914 -0.095 0.000 2.384 35 V HA 0.668 4.780 4.120 -0.014 0.000 0.287 35 V C 0.636 176.653 176.094 -0.128 0.000 1.020 35 V CA 0.517 62.744 62.300 -0.122 0.000 0.850 35 V CB 0.952 32.671 31.823 -0.172 0.000 0.987 35 V HN 1.129 nan 8.190 nan 0.000 0.436 36 G N 4.045 112.790 108.800 -0.093 0.000 2.215 36 G HA2 -0.193 3.759 3.960 -0.014 0.000 0.198 36 G HA3 -0.193 3.759 3.960 -0.014 0.000 0.198 36 G C 0.722 175.605 174.900 -0.028 0.000 1.047 36 G CA 0.329 45.393 45.100 -0.060 0.000 0.747 36 G HN 0.695 nan 8.290 nan 0.000 0.495 37 K N -0.709 119.690 120.400 -0.001 0.000 2.062 37 K HA -0.034 4.277 4.320 -0.014 0.000 0.205 37 K C 2.083 178.741 176.600 0.096 0.000 1.051 37 K CA 1.746 58.046 56.287 0.023 0.000 0.941 37 K CB 0.063 32.541 32.500 -0.036 0.000 0.719 37 K HN 0.332 nan 8.250 nan 0.000 0.440 38 E N 0.089 120.391 120.200 0.170 0.000 2.094 38 E HA 0.127 4.468 4.350 -0.014 0.000 0.193 38 E C -0.272 176.358 176.600 0.049 0.000 0.950 38 E CA 0.532 57.011 56.400 0.132 0.000 0.842 38 E CB 0.355 30.150 29.700 0.158 0.000 0.816 38 E HN 0.113 nan 8.360 nan 0.000 0.465 39 I N 2.581 123.174 120.570 0.037 0.000 2.307 39 I HA 0.274 4.436 4.170 -0.014 0.000 0.289 39 I C -2.335 173.755 176.117 -0.046 0.000 1.021 39 I CA -2.498 58.790 61.300 -0.019 0.000 1.224 39 I CB 1.269 39.246 38.000 -0.039 0.000 1.376 39 I HN -0.114 nan 8.210 nan 0.000 0.470 40 P HA -0.065 nan 4.420 nan 0.000 0.262 40 P C -0.596 176.639 177.300 -0.108 0.000 1.182 40 P CA 0.439 63.495 63.100 -0.073 0.000 0.761 40 P CB 0.257 31.912 31.700 -0.076 0.000 0.795 41 H N 4.551 123.496 119.070 -0.209 0.000 2.463 41 H HA 0.370 4.917 4.556 -0.015 0.000 0.332 41 H C -2.187 172.984 175.328 -0.262 0.000 1.127 41 H CA -2.207 53.668 56.048 -0.289 0.000 1.238 41 H CB 0.887 30.433 29.762 -0.360 0.000 1.478 41 H HN 0.234 nan 8.280 nan 0.000 0.499 42 P HA 0.040 nan 4.420 nan 0.000 0.268 42 P C -0.488 176.732 177.300 -0.134 0.000 1.208 42 P CA -0.005 62.857 63.100 -0.396 0.000 0.777 42 P CB 0.518 31.898 31.700 -0.533 0.000 0.875 43 N N 0.939 119.613 118.700 -0.044 0.000 2.707 43 N HA 0.201 4.933 4.740 -0.014 0.000 0.249 43 N C -1.325 174.306 175.510 0.201 0.000 1.299 43 N CA -0.277 52.854 53.050 0.136 0.000 0.769 43 N CB 0.352 38.914 38.487 0.125 0.000 1.236 43 N HN 0.436 nan 8.380 nan 0.000 0.524 44 T N -2.286 112.424 114.554 0.261 0.000 2.907 44 T HA 0.379 4.721 4.350 -0.014 0.000 0.290 44 T C 1.203 176.143 174.700 0.399 0.000 1.066 44 T CA -0.392 61.902 62.100 0.324 0.000 1.012 44 T CB 1.025 70.009 68.868 0.193 0.000 1.184 44 T HN 0.020 nan 8.240 nan 0.000 0.522 45 T N 0.941 115.694 114.554 0.332 0.000 2.759 45 T HA -0.080 4.262 4.350 -0.014 0.000 0.269 45 T C 1.437 176.320 174.700 0.306 0.000 1.042 45 T CA 1.966 64.239 62.100 0.288 0.000 1.140 45 T CB -0.347 68.631 68.868 0.183 0.000 0.864 45 T HN 0.757 nan 8.240 nan 0.000 0.455 46 E N -0.352 119.984 120.200 0.227 0.000 2.299 46 E HA 0.098 4.439 4.350 -0.014 0.000 0.193 46 E C 0.755 177.429 176.600 0.124 0.000 0.998 46 E CA 0.493 56.981 56.400 0.146 0.000 0.851 46 E CB 0.171 29.932 29.700 0.102 0.000 0.795 46 E HN 0.610 nan 8.360 nan 0.000 0.492 47 H N 0.280 119.372 119.070 0.036 0.000 3.096 47 H HA 0.207 4.755 4.556 -0.013 0.000 0.335 47 H C -1.182 174.183 175.328 0.062 0.000 0.990 47 H CA -0.808 55.207 56.048 -0.055 0.000 1.393 47 H CB 0.537 30.289 29.762 -0.017 0.000 1.742 47 H HN 0.190 nan 8.280 nan 0.000 0.501 48 H N 3.930 123.084 119.070 0.140 0.000 2.987 48 H HA 0.176 4.724 4.556 -0.013 0.000 0.316 48 H C -1.372 173.932 175.328 -0.041 0.000 1.380 48 H CA -1.018 55.026 56.048 -0.006 0.000 1.160 48 H CB 0.965 30.583 29.762 -0.239 0.000 1.865 48 H HN 0.287 nan 8.280 nan 0.000 0.521 49 I N 2.727 123.352 120.570 0.091 0.000 2.396 49 I HA 0.137 4.298 4.170 -0.014 0.000 0.289 49 I C 1.602 177.958 176.117 0.398 0.000 1.056 49 I CA -0.242 61.094 61.300 0.059 0.000 1.365 49 I CB 1.027 38.992 38.000 -0.059 0.000 1.407 49 I HN 0.578 nan 8.210 nan 0.000 0.509 50 R N 5.455 126.153 120.500 0.331 0.000 2.093 50 R HA 0.016 4.347 4.340 -0.014 0.000 0.224 50 R C -0.327 176.250 176.300 0.462 0.000 1.101 50 R CA 1.043 57.431 56.100 0.481 0.000 0.979 50 R CB 0.005 30.623 30.300 0.530 0.000 0.877 50 R HN 0.747 nan 8.270 nan 0.000 0.441 51 Y N -2.980 117.512 120.300 0.320 0.000 2.741 51 Y HA 0.600 5.141 4.550 -0.015 0.000 0.339 51 Y C -1.371 174.648 175.900 0.198 0.000 1.226 51 Y CA -1.614 56.474 58.100 -0.020 0.000 1.072 51 Y CB 0.891 39.337 38.460 -0.023 0.000 1.331 51 Y HN -0.210 nan 8.280 nan 0.000 0.453 52 I N 1.641 122.449 120.570 0.396 0.000 2.619 52 I HA 0.425 4.586 4.170 -0.014 0.000 0.292 52 I C -1.199 175.204 176.117 0.477 0.000 1.100 52 I CA -0.709 60.876 61.300 0.475 0.000 1.043 52 I CB 2.425 40.730 38.000 0.508 0.000 1.239 52 I HN 0.699 nan 8.210 nan 0.000 0.420 53 E N 5.105 125.558 120.200 0.422 0.000 2.238 53 E HA 0.585 4.927 4.350 -0.014 0.000 0.267 53 E C -1.539 175.083 176.600 0.036 0.000 0.887 53 E CA -0.906 55.611 56.400 0.194 0.000 0.769 53 E CB 3.333 33.161 29.700 0.214 0.000 1.187 53 E HN 0.232 nan 8.360 nan 0.000 0.416 54 L N 2.983 123.965 121.223 -0.401 0.000 2.341 54 L HA 0.483 4.815 4.340 -0.014 0.000 0.278 54 L C -1.853 174.760 176.870 -0.428 0.000 1.005 54 L CA -0.367 54.215 54.840 -0.429 0.000 0.818 54 L CB 0.672 42.104 42.059 -1.045 0.000 1.259 54 L HN 0.458 nan 8.230 nan 0.000 0.418 55 Y N 4.429 124.751 120.300 0.036 0.000 2.562 55 Y HA 0.654 5.196 4.550 -0.013 0.000 0.343 55 Y C -0.980 175.116 175.900 0.327 0.000 1.025 55 Y CA -0.598 57.595 58.100 0.155 0.000 1.082 55 Y CB 2.019 40.558 38.460 0.131 0.000 1.264 55 Y HN 0.492 nan 8.280 nan 0.000 0.478 56 F N 3.475 123.605 119.950 0.300 0.000 2.579 56 F HA 0.545 5.065 4.527 -0.012 0.000 0.325 56 F C -2.142 173.812 175.800 0.257 0.000 1.162 56 F CA -1.617 56.521 58.000 0.230 0.000 0.946 56 F CB 1.147 40.223 39.000 0.126 0.000 1.211 56 F HN 0.332 nan 8.300 nan 0.000 0.447 57 L N 9.350 130.553 121.223 -0.032 0.000 2.301 57 L HA 0.665 4.996 4.340 -0.014 0.000 0.278 57 L C -2.614 173.923 176.870 -0.555 0.000 1.022 57 L CA -2.242 52.458 54.840 -0.234 0.000 0.854 57 L CB 0.778 42.895 42.059 0.097 0.000 1.226 57 L HN 0.337 nan 8.230 nan 0.000 0.429 58 P HA 0.022 nan 4.420 nan 0.000 0.269 58 P C -0.859 176.320 177.300 -0.201 0.000 1.209 58 P CA -0.168 62.585 63.100 -0.579 0.000 0.776 58 P CB 0.413 31.898 31.700 -0.357 0.000 0.876 59 E N 1.865 122.026 120.200 -0.066 0.000 2.585 59 E HA 0.140 4.482 4.350 -0.014 0.000 0.252 59 E C 1.120 177.699 176.600 -0.035 0.000 0.981 59 E CA 0.941 57.327 56.400 -0.024 0.000 0.943 59 E CB -0.816 28.896 29.700 0.020 0.000 0.923 59 E HN 0.758 nan 8.360 nan 0.000 0.486 60 G N 3.599 112.371 108.800 -0.046 0.000 2.179 60 G HA2 -0.299 3.653 3.960 -0.014 0.000 0.260 60 G HA3 -0.299 3.653 3.960 -0.014 0.000 0.260 60 G C -0.004 174.852 174.900 -0.073 0.000 0.977 60 G CA 0.422 45.493 45.100 -0.048 0.000 0.641 60 G HN 0.599 nan 8.290 nan 0.000 0.533 61 E N -0.194 119.946 120.200 -0.100 0.000 2.250 61 E HA 0.422 4.763 4.350 -0.014 0.000 0.269 61 E C 0.459 176.923 176.600 -0.226 0.000 1.018 61 E CA -0.858 55.466 56.400 -0.128 0.000 0.873 61 E CB 0.525 30.163 29.700 -0.103 0.000 1.134 61 E HN 0.130 nan 8.360 nan 0.000 0.403 62 N N 0.443 118.931 118.700 -0.354 0.000 2.325 62 N HA 0.088 4.820 4.740 -0.014 0.000 0.182 62 N C -0.645 174.298 175.510 -0.945 0.000 1.088 62 N CA 0.489 53.133 53.050 -0.677 0.000 0.879 62 N CB 0.400 38.322 38.487 -0.942 0.000 0.983 62 N HN 0.280 nan 8.380 nan 0.000 0.471 63 F N 0.253 120.050 119.950 -0.254 0.000 2.477 63 F HA 0.344 4.862 4.527 -0.014 0.000 0.335 63 F C 0.349 175.810 175.800 -0.564 0.000 1.130 63 F CA -1.068 56.720 58.000 -0.353 0.000 0.948 63 F CB 1.635 40.435 39.000 -0.334 0.000 1.154 63 F HN -0.350 nan 8.300 nan 0.000 0.439 64 V N 4.847 124.623 119.914 -0.231 0.000 2.811 64 V HA 0.194 4.305 4.120 -0.014 0.000 0.302 64 V C -0.952 175.008 176.094 -0.224 0.000 1.063 64 V CA -0.152 62.019 62.300 -0.217 0.000 1.088 64 V CB 0.726 32.476 31.823 -0.122 0.000 0.982 64 V HN 0.636 nan 8.190 nan 0.000 0.485 65 Y N 4.103 124.480 120.300 0.129 0.000 2.393 65 Y HA 0.416 4.958 4.550 -0.014 0.000 0.341 65 Y C 0.256 176.245 175.900 0.148 0.000 0.988 65 Y CA -0.527 57.649 58.100 0.126 0.000 1.078 65 Y CB 1.596 40.115 38.460 0.098 0.000 1.203 65 Y HN 0.588 nan 8.280 nan 0.000 0.453 66 Q N 2.158 122.089 119.800 0.219 0.000 2.295 66 Q HA 0.217 4.548 4.340 -0.014 0.000 0.259 66 Q C -0.186 175.752 176.000 -0.103 0.000 0.976 66 Q CA -0.176 55.538 55.803 -0.149 0.000 0.923 66 Q CB 1.165 29.778 28.738 -0.208 0.000 1.185 66 Q HN 0.811 nan 8.270 nan 0.000 0.410 67 V N 3.124 122.917 119.914 -0.202 0.000 2.599 67 V HA 0.264 4.376 4.120 -0.014 0.000 0.245 67 V C 0.823 176.820 176.094 -0.161 0.000 1.046 67 V CA 1.301 63.514 62.300 -0.145 0.000 1.065 67 V CB 0.370 32.074 31.823 -0.199 0.000 0.703 67 V HN 0.908 nan 8.190 nan 0.000 0.464 68 G N -0.551 108.077 108.800 -0.287 0.000 2.451 68 G HA2 0.568 4.520 3.960 -0.014 0.000 0.292 68 G HA3 0.568 4.520 3.960 -0.014 0.000 0.292 68 G C -1.562 173.362 174.900 0.040 0.000 1.427 68 G CA -0.748 44.343 45.100 -0.016 0.000 0.792 68 G HN 0.151 nan 8.290 nan 0.000 0.498 69 R N -0.370 120.263 120.500 0.222 0.000 2.564 69 R HA 0.649 4.981 4.340 -0.014 0.000 0.284 69 R C -1.880 174.488 176.300 0.114 0.000 1.031 69 R CA -0.561 55.625 56.100 0.144 0.000 0.904 69 R CB 2.266 32.539 30.300 -0.045 0.000 1.199 69 R HN 0.490 nan 8.270 nan 0.000 0.443 70 V N 3.759 123.710 119.914 0.062 0.000 2.444 70 V HA 0.361 4.473 4.120 -0.014 0.000 0.294 70 V C -0.555 175.271 176.094 -0.446 0.000 1.022 70 V CA -0.751 61.438 62.300 -0.184 0.000 0.850 70 V CB 1.704 33.384 31.823 -0.238 0.000 0.992 70 V HN 0.793 nan 8.190 nan 0.000 0.426 71 E N 4.392 124.378 120.200 -0.357 0.000 2.156 71 E HA 0.488 4.829 4.350 -0.014 0.000 0.279 71 E C -1.385 175.025 176.600 -0.317 0.000 0.965 71 E CA -0.380 55.841 56.400 -0.298 0.000 0.789 71 E CB 1.728 31.387 29.700 -0.068 0.000 1.098 71 E HN 0.584 nan 8.360 nan 0.000 0.397 72 F N 1.757 121.828 119.950 0.202 0.000 2.335 72 F HA 0.151 4.669 4.527 -0.016 0.000 0.365 72 F C 1.515 177.381 175.800 0.111 0.000 1.122 72 F CA -0.613 57.466 58.000 0.131 0.000 1.151 72 F CB 0.916 40.033 39.000 0.195 0.000 1.282 72 F HN 0.444 nan 8.300 nan 0.000 0.513 73 T N -0.833 113.761 114.554 0.066 0.000 3.040 73 T HA 0.434 4.776 4.350 -0.014 0.000 0.250 73 T C 0.561 175.061 174.700 -0.332 0.000 1.058 73 T CA -0.072 62.007 62.100 -0.034 0.000 0.988 73 T CB 0.236 69.110 68.868 0.010 0.000 0.993 73 T HN 0.451 nan 8.240 nan 0.000 0.519 74 A N 1.550 124.037 122.820 -0.555 0.000 2.288 74 A HA 0.627 4.938 4.320 -0.014 0.000 0.320 74 A C -0.215 176.813 177.584 -0.927 0.000 1.217 74 A CA -0.772 50.931 52.037 -0.557 0.000 0.840 74 A CB 0.445 19.260 19.000 -0.307 0.000 1.179 74 A HN 0.569 nan 8.150 nan 0.000 0.504 75 H N 2.143 121.070 119.070 -0.240 0.000 2.767 75 H HA 0.289 4.837 4.556 -0.013 0.000 0.235 75 H C 1.250 176.375 175.328 -0.338 0.000 1.256 75 H CA 0.272 56.197 56.048 -0.204 0.000 0.957 75 H CB 0.593 30.183 29.762 -0.286 0.000 2.117 75 H HN 1.304 nan 8.280 nan 0.000 0.602 76 G N 1.826 110.148 108.800 -0.797 0.000 2.234 76 G HA2 -0.305 3.647 3.960 -0.014 0.000 0.260 76 G HA3 -0.305 3.647 3.960 -0.014 0.000 0.260 76 G C 0.489 175.258 174.900 -0.218 0.000 0.987 76 G CA 0.412 45.078 45.100 -0.723 0.000 0.625 76 G HN 0.509 nan 8.290 nan 0.000 0.532 77 E N 1.064 121.193 120.200 -0.119 0.000 2.413 77 E HA 0.492 4.833 4.350 -0.014 0.000 0.263 77 E C 0.180 176.749 176.600 -0.052 0.000 1.015 77 E CA 0.629 57.008 56.400 -0.035 0.000 0.916 77 E CB 1.420 31.125 29.700 0.008 0.000 0.947 77 E HN 1.260 nan 8.360 nan 0.000 0.440 78 S N 0.364 116.051 115.700 -0.021 0.000 2.643 78 S HA 0.212 4.674 4.470 -0.014 0.000 0.270 78 S C 0.766 175.364 174.600 -0.002 0.000 1.166 78 S CA -0.302 57.886 58.200 -0.020 0.000 0.815 78 S CB 0.732 63.916 63.200 -0.027 0.000 1.139 78 S HN 0.660 nan 8.310 nan 0.000 0.472 79 V N -0.224 119.688 119.914 -0.002 0.000 2.867 79 V HA 0.058 4.170 4.120 -0.014 0.000 0.260 79 V C 1.172 177.271 176.094 0.008 0.000 1.099 79 V CA 1.716 64.019 62.300 0.004 0.000 1.122 79 V CB -1.280 30.545 31.823 0.002 0.000 0.708 79 V HN 0.745 nan 8.190 nan 0.000 0.490 80 N N 1.374 120.078 118.700 0.007 0.000 2.322 80 N HA 0.407 5.139 4.740 -0.014 0.000 0.194 80 N C 0.807 176.328 175.510 0.018 0.000 1.126 80 N CA 1.043 54.100 53.050 0.012 0.000 0.845 80 N CB 0.789 39.283 38.487 0.011 0.000 0.976 80 N HN 0.863 nan 8.380 nan 0.000 0.475 81 G N 0.722 109.534 108.800 0.020 0.000 2.479 81 G HA2 -0.131 3.821 3.960 -0.014 0.000 0.686 81 G HA3 -0.131 3.821 3.960 -0.014 0.000 0.686 81 G C -3.119 171.803 174.900 0.036 0.000 1.295 81 G CA -1.120 43.997 45.100 0.029 0.000 0.922 81 G HN -0.061 nan 8.290 nan 0.000 0.582 82 P HA 0.223 nan 4.420 nan 0.000 0.269 82 P C 0.305 177.656 177.300 0.086 0.000 1.209 82 P CA 0.492 63.634 63.100 0.070 0.000 0.776 82 P CB 0.000 31.750 31.700 0.082 0.000 0.876 83 N N -0.328 118.440 118.700 0.113 0.000 2.725 83 N HA -0.170 4.561 4.740 -0.014 0.000 0.251 83 N C 0.280 175.874 175.510 0.139 0.000 1.031 83 N CA 1.181 54.344 53.050 0.189 0.000 0.720 83 N CB -1.949 36.666 38.487 0.212 0.000 0.930 83 N HN 0.653 nan 8.380 nan 0.000 0.543 84 T N -5.997 108.593 114.554 0.060 0.000 3.016 84 T HA 0.144 4.486 4.350 -0.014 0.000 0.271 84 T C 1.489 176.195 174.700 0.011 0.000 0.968 84 T CA 0.252 62.380 62.100 0.046 0.000 0.891 84 T CB 0.227 69.113 68.868 0.031 0.000 1.149 84 T HN 0.262 nan 8.240 nan 0.000 0.524 85 S N 1.807 117.476 115.700 -0.051 0.000 2.496 85 S HA 0.042 4.504 4.470 -0.014 0.000 0.224 85 S C 1.046 175.606 174.600 -0.066 0.000 0.996 85 S CA 0.992 59.142 58.200 -0.084 0.000 0.927 85 S CB -0.641 62.466 63.200 -0.154 0.000 0.774 85 S HN 0.472 nan 8.310 nan 0.000 0.524 86 D N -0.538 119.853 120.400 -0.014 0.000 3.012 86 D HA -0.147 4.484 4.640 -0.014 0.000 0.222 86 D C -0.955 175.370 176.300 0.042 0.000 1.167 86 D CA 0.907 54.978 54.000 0.118 0.000 0.854 86 D CB -1.677 39.172 40.800 0.081 0.000 1.107 86 D HN 0.377 nan 8.370 nan 0.000 0.421 87 V N 1.775 121.557 119.914 -0.220 0.000 2.349 87 V HA 0.528 4.640 4.120 -0.014 0.000 0.284 87 V C -0.477 175.349 176.094 -0.446 0.000 1.014 87 V CA -0.630 61.548 62.300 -0.203 0.000 0.826 87 V CB 1.014 32.730 31.823 -0.180 0.000 1.009 87 V HN 0.095 nan 8.190 nan 0.000 0.431 88 Y N 1.353 121.620 120.300 -0.056 0.000 2.442 88 Y HA 0.578 5.119 4.550 -0.016 0.000 0.344 88 Y C 0.540 176.390 175.900 -0.082 0.000 0.976 88 Y CA -0.838 57.217 58.100 -0.075 0.000 1.040 88 Y CB 2.413 40.858 38.460 -0.025 0.000 1.228 88 Y HN 0.453 nan 8.280 nan 0.000 0.451 89 T N 3.623 118.183 114.554 0.011 0.000 2.753 89 T HA 0.239 4.580 4.350 -0.014 0.000 0.297 89 T C -0.329 174.372 174.700 0.002 0.000 0.981 89 T CA -0.904 61.210 62.100 0.022 0.000 0.956 89 T CB 0.339 69.235 68.868 0.046 0.000 0.936 89 T HN 0.350 nan 8.240 nan 0.000 0.463 90 E N 4.402 124.561 120.200 -0.069 0.000 2.373 90 E HA 0.131 4.472 4.350 -0.014 0.000 0.267 90 E C -1.948 174.298 176.600 -0.590 0.000 1.032 90 E CA -2.539 53.739 56.400 -0.203 0.000 0.889 90 E CB 0.690 30.309 29.700 -0.134 0.000 0.984 90 E HN 0.338 nan 8.360 nan 0.000 0.425 91 P HA 0.148 nan 4.420 nan 0.000 0.232 91 P C -0.375 176.496 177.300 -0.715 0.000 1.738 91 P CA 0.384 62.664 63.100 -1.368 0.000 0.948 91 P CB -0.458 30.858 31.700 -0.640 0.000 1.943 92 I N 0.720 120.984 120.570 -0.510 0.000 2.418 92 I HA 0.554 4.715 4.170 -0.014 0.000 0.287 92 I C 0.022 176.217 176.117 0.130 0.000 1.008 92 I CA -0.923 60.321 61.300 -0.093 0.000 1.104 92 I CB 2.149 40.114 38.000 -0.058 0.000 1.264 92 I HN 0.028 nan 8.210 nan 0.000 0.438 93 A N 6.061 128.989 122.820 0.180 0.000 2.355 93 A HA 0.733 5.044 4.320 -0.014 0.000 0.317 93 A C -1.791 175.740 177.584 -0.088 0.000 1.094 93 A CA -0.412 51.669 52.037 0.072 0.000 0.764 93 A CB 1.101 20.170 19.000 0.115 0.000 1.230 93 A HN 0.645 nan 8.150 nan 0.000 0.448 94 Y N 0.840 120.908 120.300 -0.387 0.000 2.409 94 Y HA 0.678 5.225 4.550 -0.005 0.000 0.343 94 Y C -1.393 174.206 175.900 -0.502 0.000 0.973 94 Y CA -0.545 57.393 58.100 -0.269 0.000 1.064 94 Y CB 1.830 40.217 38.460 -0.123 0.000 1.207 94 Y HN 0.595 nan 8.280 nan 0.000 0.452 95 F N 4.081 124.060 119.950 0.048 0.000 2.547 95 F HA 0.554 5.075 4.527 -0.010 0.000 0.316 95 F C -0.945 174.897 175.800 0.069 0.000 1.121 95 F CA -1.181 56.855 58.000 0.061 0.000 0.911 95 F CB 1.618 40.610 39.000 -0.014 0.000 1.179 95 F HN 0.033 nan 8.300 nan 0.000 0.443 96 V N 4.868 124.940 119.914 0.263 0.000 2.328 96 V HA 0.406 4.518 4.120 -0.014 0.000 0.278 96 V C -0.643 175.516 176.094 0.109 0.000 1.021 96 V CA -0.548 61.858 62.300 0.177 0.000 0.838 96 V CB 1.389 33.300 31.823 0.147 0.000 0.999 96 V HN 0.578 nan 8.190 nan 0.000 0.447 97 L N 5.327 126.580 121.223 0.050 0.000 2.322 97 L HA 0.619 4.950 4.340 -0.014 0.000 0.281 97 L C -0.252 176.600 176.870 -0.030 0.000 1.014 97 L CA -0.230 54.602 54.840 -0.013 0.000 0.815 97 L CB 1.423 43.423 42.059 -0.098 0.000 1.247 97 L HN 0.572 nan 8.230 nan 0.000 0.421 98 K N 3.520 123.908 120.400 -0.020 0.000 2.292 98 K HA 0.609 4.921 4.320 -0.014 0.000 0.270 98 K C -1.018 175.569 176.600 -0.021 0.000 1.062 98 K CA -0.172 56.105 56.287 -0.016 0.000 0.916 98 K CB 0.793 33.292 32.500 -0.002 0.000 1.166 98 K HN 0.789 nan 8.250 nan 0.000 0.458 99 T N 2.150 116.686 114.554 -0.030 0.000 2.893 99 T HA 0.256 4.597 4.350 -0.014 0.000 0.337 99 T C -0.625 174.073 174.700 -0.003 0.000 1.587 99 T CA -0.673 61.425 62.100 -0.003 0.000 1.066 99 T CB 1.123 69.998 68.868 0.012 0.000 1.414 99 T HN 0.617 nan 8.240 nan 0.000 0.488 100 K N 1.229 121.649 120.400 0.033 0.000 2.374 100 K HA 0.273 4.585 4.320 -0.014 0.000 0.202 100 K C 0.437 177.074 176.600 0.061 0.000 1.040 100 K CA -0.203 56.103 56.287 0.032 0.000 1.085 100 K CB 0.611 33.130 32.500 0.032 0.000 0.873 100 K HN 0.354 nan 8.250 nan 0.000 0.539 101 K N 1.269 121.739 120.400 0.116 0.000 2.102 101 K HA 0.234 4.545 4.320 -0.014 0.000 0.244 101 K C -0.026 176.704 176.600 0.218 0.000 1.021 101 K CA -0.018 56.383 56.287 0.191 0.000 0.913 101 K CB 0.884 33.561 32.500 0.294 0.000 1.062 101 K HN -0.141 nan 8.250 nan 0.000 0.485 102 K N -0.514 120.027 120.400 0.234 0.000 2.352 102 K HA 0.659 4.970 4.320 -0.014 0.000 0.240 102 K C -0.197 176.588 176.600 0.309 0.000 1.017 102 K CA -0.925 55.482 56.287 0.200 0.000 0.851 102 K CB 2.062 34.622 32.500 0.099 0.000 1.261 102 K HN 0.799 nan 8.250 nan 0.000 0.451 103 G N 0.452 109.418 108.800 0.277 0.000 2.513 103 G HA2 0.074 4.025 3.960 -0.014 0.000 0.182 103 G HA3 0.074 4.025 3.960 -0.014 0.000 0.182 103 G C -1.755 173.255 174.900 0.182 0.000 1.190 103 G CA -0.624 44.613 45.100 0.228 0.000 0.987 103 G HN 0.355 nan 8.290 nan 0.000 0.479 104 K N 0.281 120.772 120.400 0.152 0.000 2.397 104 K HA 0.700 5.011 4.320 -0.014 0.000 0.253 104 K C -1.045 175.541 176.600 -0.023 0.000 0.932 104 K CA -0.653 55.603 56.287 -0.051 0.000 0.795 104 K CB 1.578 33.916 32.500 -0.270 0.000 1.159 104 K HN 0.393 nan 8.250 nan 0.000 0.424 105 L N 4.561 125.707 121.223 -0.128 0.000 2.309 105 L HA 0.452 4.784 4.340 -0.014 0.000 0.282 105 L C -1.081 175.699 176.870 -0.150 0.000 1.036 105 L CA -0.940 53.885 54.840 -0.025 0.000 0.806 105 L CB 0.788 42.807 42.059 -0.066 0.000 1.220 105 L HN 0.570 nan 8.230 nan 0.000 0.429 106 Y N 1.321 121.713 120.300 0.154 0.000 2.485 106 Y HA 0.723 5.264 4.550 -0.014 0.000 0.345 106 Y C 0.133 176.149 175.900 0.194 0.000 0.998 106 Y CA -0.918 57.273 58.100 0.151 0.000 1.059 106 Y CB 2.034 40.565 38.460 0.118 0.000 1.234 106 Y HN 0.534 nan 8.280 nan 0.000 0.461 107 A N 2.828 125.848 122.820 0.333 0.000 2.355 107 A HA 0.785 5.097 4.320 -0.014 0.000 0.317 107 A C -1.998 175.777 177.584 0.319 0.000 1.094 107 A CA -0.648 51.564 52.037 0.292 0.000 0.764 107 A CB 1.198 20.324 19.000 0.209 0.000 1.230 107 A HN 0.651 nan 8.150 nan 0.000 0.448 108 L N 2.694 124.137 121.223 0.367 0.000 2.376 108 L HA 0.737 5.068 4.340 -0.014 0.000 0.275 108 L C -0.047 177.045 176.870 0.369 0.000 0.987 108 L CA 0.168 55.219 54.840 0.353 0.000 0.828 108 L CB 1.849 44.135 42.059 0.378 0.000 1.249 108 L HN 0.822 nan 8.230 nan 0.000 0.409 109 S N 3.473 119.357 115.700 0.306 0.000 2.599 109 S HA 0.736 5.198 4.470 -0.014 0.000 0.294 109 S C -1.228 173.461 174.600 0.148 0.000 1.094 109 S CA -0.664 57.656 58.200 0.199 0.000 0.931 109 S CB 1.792 65.118 63.200 0.210 0.000 1.093 109 S HN 0.564 nan 8.310 nan 0.000 0.488 110 Y N 0.562 120.675 120.300 -0.311 0.000 2.346 110 Y HA 0.571 5.113 4.550 -0.015 0.000 0.332 110 Y C -0.573 175.277 175.900 -0.082 0.000 0.985 110 Y CA -1.206 56.755 58.100 -0.230 0.000 1.112 110 Y CB 1.313 39.435 38.460 -0.564 0.000 1.170 110 Y HN 1.162 nan 8.280 nan 0.000 0.447 111 C N 7.226 126.252 119.300 -0.456 0.000 2.365 111 C HA 0.287 4.738 4.460 -0.014 0.000 0.351 111 C C 1.402 175.920 174.990 -0.786 0.000 1.240 111 C CA -0.217 58.599 59.018 -0.337 0.000 2.062 111 C CB -0.076 27.741 27.740 0.130 0.000 2.387 111 C HN 1.034 nan 8.230 nan 0.000 0.537 112 N N 3.978 122.373 118.700 -0.508 0.000 2.443 112 N HA -0.143 4.589 4.740 -0.014 0.000 0.184 112 N C 0.938 176.261 175.510 -0.311 0.000 1.037 112 N CA 2.182 54.975 53.050 -0.429 0.000 0.896 112 N CB -0.350 37.874 38.487 -0.439 0.000 0.959 112 N HN 0.920 nan 8.380 nan 0.000 0.442 113 I N -5.191 115.191 120.570 -0.313 0.000 4.526 113 I HA 0.317 4.478 4.170 -0.014 0.000 0.330 113 I C 0.262 176.166 176.117 -0.354 0.000 1.323 113 I CA -0.344 60.749 61.300 -0.346 0.000 1.218 113 I CB -0.009 37.688 38.000 -0.505 0.000 1.233 113 I HN -0.142 nan 8.210 nan 0.000 0.430 114 H N 2.084 121.104 119.070 -0.083 0.000 2.528 114 H HA 0.539 5.086 4.556 -0.014 0.000 0.282 114 H C 1.217 176.563 175.328 0.030 0.000 1.097 114 H CA 0.387 56.425 56.048 -0.017 0.000 1.121 114 H CB 0.576 30.287 29.762 -0.084 0.000 1.590 114 H HN 0.555 nan 8.280 nan 0.000 0.553 115 G N 0.838 109.648 108.800 0.017 0.000 2.601 115 G HA2 -0.306 3.646 3.960 -0.014 0.000 0.252 115 G HA3 -0.306 3.646 3.960 -0.014 0.000 0.252 115 G C -0.432 174.559 174.900 0.152 0.000 1.294 115 G CA -0.520 44.622 45.100 0.070 0.000 0.912 115 G HN 0.197 nan 8.290 nan 0.000 0.574 116 L N -0.762 120.528 121.223 0.111 0.000 2.375 116 L HA 0.685 5.016 4.340 -0.014 0.000 0.271 116 L C -0.171 176.604 176.870 -0.158 0.000 1.107 116 L CA -0.376 54.549 54.840 0.142 0.000 0.806 116 L CB 1.118 43.252 42.059 0.125 0.000 1.146 116 L HN 0.589 nan 8.230 nan 0.000 0.447 117 W N 1.248 122.606 121.300 0.097 0.000 3.032 117 W HA 0.517 5.169 4.660 -0.013 0.000 0.335 117 W C -0.485 176.104 176.519 0.117 0.000 1.154 117 W CA -0.464 56.936 57.345 0.092 0.000 1.204 117 W CB 1.653 31.172 29.460 0.098 0.000 1.416 117 W HN 0.447 nan 8.180 nan 0.000 0.521 118 E N 1.439 121.836 120.200 0.327 0.000 2.433 118 E HA 0.785 5.126 4.350 -0.014 0.000 0.273 118 E C -1.390 175.365 176.600 0.258 0.000 0.950 118 E CA -1.030 55.526 56.400 0.259 0.000 0.796 118 E CB 2.635 32.440 29.700 0.176 0.000 1.330 118 E HN 0.239 nan 8.360 nan 0.000 0.455 119 N N -0.431 118.406 118.700 0.229 0.000 3.127 119 N HA 0.226 4.958 4.740 -0.014 0.000 0.239 119 N C -2.163 173.446 175.510 0.166 0.000 1.407 119 N CA -0.335 52.830 53.050 0.191 0.000 0.891 119 N CB 1.926 40.510 38.487 0.161 0.000 1.447 119 N HN 0.766 nan 8.380 nan 0.000 0.507 120 E N -0.407 119.851 120.200 0.098 0.000 2.423 120 E HA 0.702 5.044 4.350 -0.014 0.000 0.280 120 E C -1.691 174.900 176.600 -0.017 0.000 1.030 120 E CA -0.886 55.505 56.400 -0.015 0.000 0.812 120 E CB 2.195 31.811 29.700 -0.139 0.000 1.313 120 E HN 0.234 nan 8.360 nan 0.000 0.456 121 V N 0.479 120.357 119.914 -0.061 0.000 3.120 121 V HA 0.407 4.519 4.120 -0.014 0.000 0.303 121 V C -1.161 174.926 176.094 -0.011 0.000 1.238 121 V CA -0.358 61.951 62.300 0.014 0.000 1.008 121 V CB 2.574 34.454 31.823 0.095 0.000 1.064 121 V HN 0.895 nan 8.190 nan 0.000 0.434 122 T N 5.703 120.282 114.554 0.041 0.000 2.832 122 T HA 0.397 4.739 4.350 -0.014 0.000 0.296 122 T C -0.414 174.320 174.700 0.056 0.000 0.968 122 T CA 0.137 62.256 62.100 0.032 0.000 1.107 122 T CB 0.785 69.683 68.868 0.050 0.000 0.916 122 T HN 0.565 nan 8.240 nan 0.000 0.517 123 L N 5.041 126.232 121.223 -0.053 0.000 2.270 123 L HA 0.405 4.736 4.340 -0.014 0.000 0.286 123 L C 0.270 177.104 176.870 -0.059 0.000 1.059 123 L CA -0.231 54.451 54.840 -0.263 0.000 0.839 123 L CB -0.104 41.717 42.059 -0.397 0.000 1.221 123 L HN 0.445 nan 8.230 nan 0.000 0.431 124 E N 0.000 120.244 120.200 0.073 0.000 2.725 124 E HA 0.000 4.342 4.350 -0.014 0.000 0.291 124 E CA 0.000 56.455 56.400 0.092 0.000 0.976 124 E CB 0.000 29.779 29.700 0.132 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440