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 2zlx_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS SVSTVLTSKY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.155 176.094 0.101 0.000 1.182 1 V CA 0.000 62.400 62.300 0.166 0.000 1.235 1 V CB 0.000 31.999 31.823 0.294 0.000 1.184 2 L N 3.359 124.618 121.223 0.059 0.000 1.370 2 L HA 0.089 4.429 4.340 0.000 0.000 0.033 2 L C 0.604 177.488 176.870 0.023 0.000 1.716 2 L CA 0.529 55.390 54.840 0.035 0.000 0.992 2 L CB -0.113 41.963 42.059 0.029 0.000 1.805 2 L HN 0.922 nan 8.230 nan 0.000 0.393 3 S N 1.481 117.193 115.700 0.019 0.000 2.560 3 S HA 0.237 4.707 4.470 0.000 0.000 0.276 3 S C 1.019 175.625 174.600 0.010 0.000 1.350 3 S CA 0.374 58.581 58.200 0.011 0.000 1.024 3 S CB 1.255 64.460 63.200 0.009 0.000 0.864 3 S HN 0.564 nan 8.310 nan 0.000 0.536 4 A N 3.350 126.173 122.820 0.004 0.000 1.837 4 A HA 0.067 4.387 4.320 0.000 0.000 0.216 4 A C 2.551 180.136 177.584 0.002 0.000 1.210 4 A CA 2.274 54.312 52.037 0.002 0.000 0.632 4 A CB -1.881 17.118 19.000 -0.001 0.000 0.843 4 A HN 1.765 nan 8.150 nan 0.000 0.448 5 A N -0.893 121.929 122.820 0.002 0.000 2.104 5 A HA -0.277 4.043 4.320 0.000 0.000 0.223 5 A C 1.742 179.328 177.584 0.004 0.000 1.164 5 A CA 2.267 54.305 52.037 0.002 0.000 0.659 5 A CB -0.660 18.340 19.000 0.001 0.000 0.808 5 A HN 0.594 nan 8.150 nan 0.000 0.465 6 D N -1.035 119.371 120.400 0.009 0.000 2.162 6 D HA -0.072 4.568 4.640 0.000 0.000 0.205 6 D C 1.959 178.263 176.300 0.008 0.000 0.964 6 D CA 1.330 55.340 54.000 0.016 0.000 0.847 6 D CB -0.203 40.615 40.800 0.030 0.000 0.988 6 D HN 0.647 nan 8.370 nan 0.000 0.480 7 K N 0.864 121.265 120.400 0.003 0.000 2.362 7 K HA -0.063 4.257 4.320 0.000 0.000 0.200 7 K C 1.375 177.961 176.600 -0.023 0.000 1.046 7 K CA 1.022 57.300 56.287 -0.015 0.000 0.952 7 K CB 0.142 32.637 32.500 -0.008 0.000 0.753 7 K HN -0.027 nan 8.250 nan 0.000 0.466 8 T N 0.918 115.466 114.554 -0.010 0.000 2.942 8 T HA -0.003 4.347 4.350 0.000 0.000 0.265 8 T C 1.419 176.118 174.700 -0.001 0.000 1.062 8 T CA 0.863 62.960 62.100 -0.005 0.000 1.139 8 T CB -0.139 68.729 68.868 -0.000 0.000 0.883 8 T HN 0.285 nan 8.240 nan 0.000 0.468 9 N N 1.117 119.818 118.700 0.002 0.000 2.270 9 N HA 0.011 4.751 4.740 0.000 0.000 0.181 9 N C 1.968 177.486 175.510 0.013 0.000 1.016 9 N CA 0.534 53.592 53.050 0.012 0.000 0.870 9 N CB -0.499 37.998 38.487 0.016 0.000 0.979 9 N HN 0.210 nan 8.380 nan 0.000 0.431 10 V N 1.762 121.658 119.914 -0.031 0.000 2.307 10 V HA -0.183 3.937 4.120 0.000 0.000 0.245 10 V C 2.184 178.244 176.094 -0.057 0.000 1.045 10 V CA 1.509 63.746 62.300 -0.105 0.000 1.024 10 V CB -0.349 31.283 31.823 -0.319 0.000 0.651 10 V HN 0.262 nan 8.190 nan 0.000 0.449 11 K N 0.175 120.543 120.400 -0.055 0.000 2.057 11 K HA -0.128 4.192 4.320 0.000 0.000 0.207 11 K C 2.294 178.936 176.600 0.070 0.000 1.049 11 K CA 1.481 57.771 56.287 0.005 0.000 0.931 11 K CB -0.407 32.087 32.500 -0.010 0.000 0.714 11 K HN 0.477 nan 8.250 nan 0.000 0.440 12 A N 1.541 124.391 122.820 0.050 0.000 1.855 12 A HA -0.098 4.222 4.320 0.000 0.000 0.215 12 A C 2.402 180.039 177.584 0.089 0.000 1.191 12 A CA 1.808 53.880 52.037 0.060 0.000 0.613 12 A CB -0.805 18.218 19.000 0.039 0.000 0.829 12 A HN 0.321 nan 8.150 nan 0.000 0.442 13 A N -1.785 121.098 122.820 0.105 0.000 1.940 13 A HA -0.206 4.114 4.320 0.000 0.000 0.219 13 A C 2.123 179.816 177.584 0.182 0.000 1.176 13 A CA 1.357 53.477 52.037 0.138 0.000 0.631 13 A CB -0.839 18.257 19.000 0.160 0.000 0.814 13 A HN 0.834 nan 8.150 nan 0.000 0.446 14 W N 1.308 122.607 121.300 -0.002 0.000 2.467 14 W HA -0.112 4.547 4.660 -0.001 0.000 0.275 14 W C 1.838 178.376 176.519 0.033 0.000 1.239 14 W CA 1.401 58.754 57.345 0.012 0.000 1.266 14 W CB -0.043 29.390 29.460 -0.045 0.000 1.112 14 W HN 0.476 nan 8.180 nan 0.000 0.576 15 S N 0.705 116.497 115.700 0.153 0.000 2.423 15 S HA -0.178 4.292 4.470 0.000 0.000 0.231 15 S C 1.431 176.037 174.600 0.009 0.000 1.014 15 S CA 1.249 59.491 58.200 0.070 0.000 0.965 15 S CB -0.256 62.987 63.200 0.072 0.000 0.785 15 S HN 0.059 nan 8.310 nan 0.000 0.495 16 K N 1.628 122.036 120.400 0.014 0.000 2.002 16 K HA 0.030 4.350 4.320 0.000 0.000 0.209 16 K C 2.083 178.663 176.600 -0.033 0.000 1.048 16 K CA 1.057 57.349 56.287 0.009 0.000 0.930 16 K CB -1.036 31.486 32.500 0.035 0.000 0.714 16 K HN 0.211 nan 8.250 nan 0.000 0.438 17 V N 0.025 119.848 119.914 -0.152 0.000 2.252 17 V HA -0.216 3.904 4.120 0.000 0.000 0.249 17 V C 1.805 177.750 176.094 -0.248 0.000 1.056 17 V CA 1.884 64.021 62.300 -0.271 0.000 1.022 17 V CB -1.518 29.739 31.823 -0.944 0.000 0.641 17 V HN 0.630 nan 8.190 nan 0.000 0.445 18 G N 0.352 108.978 108.800 -0.291 0.000 2.665 18 G HA2 -0.323 3.637 3.960 0.000 0.000 0.326 18 G HA3 -0.323 3.637 3.960 0.000 0.000 0.326 18 G C 0.863 175.642 174.900 -0.203 0.000 1.231 18 G CA 0.467 45.466 45.100 -0.168 0.000 0.992 18 G HN 1.330 nan 8.290 nan 0.000 0.549 19 G N -1.077 107.575 108.800 -0.246 0.000 3.591 19 G HA2 0.477 4.438 3.960 0.000 0.000 0.282 19 G HA3 0.477 4.438 3.960 0.000 0.000 0.282 19 G C 0.591 175.162 174.900 -0.548 0.000 1.238 19 G CA 0.717 45.624 45.100 -0.323 0.000 0.993 19 G HN 0.701 nan 8.290 nan 0.000 0.542 20 H N -0.051 118.773 119.070 -0.409 0.000 2.674 20 H HA 0.307 4.864 4.556 0.001 0.000 0.274 20 H C 2.116 176.951 175.328 -0.822 0.000 1.121 20 H CA 0.263 55.897 56.048 -0.690 0.000 1.132 20 H CB 0.835 30.004 29.762 -0.988 0.000 1.606 20 H HN 0.376 nan 8.280 nan 0.000 0.558 21 A N 0.828 123.433 122.820 -0.359 0.000 1.873 21 A HA -0.162 4.158 4.320 0.000 0.000 0.218 21 A C 2.638 180.201 177.584 -0.035 0.000 1.193 21 A CA 2.024 53.980 52.037 -0.135 0.000 0.629 21 A CB -1.028 18.023 19.000 0.084 0.000 0.826 21 A HN 0.453 nan 8.150 nan 0.000 0.447 22 G N -0.930 107.838 108.800 -0.052 0.000 2.394 22 G HA2 -0.113 3.847 3.960 0.000 0.000 0.215 22 G HA3 -0.113 3.847 3.960 0.000 0.000 0.215 22 G C 1.360 176.256 174.900 -0.008 0.000 1.165 22 G CA 1.018 46.119 45.100 0.002 0.000 0.784 22 G HN 0.622 nan 8.290 nan 0.000 0.535 23 E N -0.091 120.050 120.200 -0.097 0.000 2.048 23 E HA -0.206 4.144 4.350 0.000 0.000 0.202 23 E C 2.156 178.768 176.600 0.020 0.000 1.021 23 E CA 1.670 58.017 56.400 -0.087 0.000 0.825 23 E CB -0.390 29.182 29.700 -0.214 0.000 0.756 23 E HN 0.703 nan 8.360 nan 0.000 0.454 24 Y N 0.008 120.262 120.300 -0.076 0.000 2.163 24 Y HA -0.165 4.386 4.550 0.001 0.000 0.288 24 Y C 2.690 178.594 175.900 0.007 0.000 1.136 24 Y CA 0.139 58.193 58.100 -0.076 0.000 1.147 24 Y CB -0.543 37.848 38.460 -0.115 0.000 0.987 24 Y HN 0.174 nan 8.280 nan 0.000 0.509 25 G N 0.469 109.388 108.800 0.198 0.000 2.529 25 G HA2 -0.378 3.582 3.960 0.000 0.000 0.219 25 G HA3 -0.378 3.582 3.960 0.000 0.000 0.219 25 G C 1.837 176.821 174.900 0.140 0.000 1.177 25 G CA 1.410 46.610 45.100 0.167 0.000 0.773 25 G HN 0.480 nan 8.290 nan 0.000 0.573 26 A N 0.675 123.570 122.820 0.124 0.000 1.849 26 A HA -0.175 4.145 4.320 0.000 0.000 0.217 26 A C 2.186 179.831 177.584 0.101 0.000 1.202 26 A CA 2.310 54.417 52.037 0.117 0.000 0.629 26 A CB -0.860 18.196 19.000 0.092 0.000 0.834 26 A HN 0.488 nan 8.150 nan 0.000 0.447 27 E N -0.518 119.747 120.200 0.108 0.000 2.070 27 E HA -0.200 4.150 4.350 0.000 0.000 0.197 27 E C 2.211 178.840 176.600 0.049 0.000 1.004 27 E CA 1.248 57.705 56.400 0.095 0.000 0.805 27 E CB -0.297 29.486 29.700 0.139 0.000 0.744 27 E HN 0.563 nan 8.360 nan 0.000 0.451 28 A N 1.090 123.933 122.820 0.040 0.000 1.892 28 A HA -0.213 4.107 4.320 0.000 0.000 0.218 28 A C 2.227 179.767 177.584 -0.073 0.000 1.188 28 A CA 1.435 53.465 52.037 -0.012 0.000 0.631 28 A CB -0.812 18.192 19.000 0.006 0.000 0.822 28 A HN 0.320 nan 8.150 nan 0.000 0.447 29 L N -1.125 120.043 121.223 -0.092 0.000 1.989 29 L HA -0.235 4.105 4.340 0.000 0.000 0.211 29 L C 2.726 179.445 176.870 -0.253 0.000 1.071 29 L CA 1.959 56.626 54.840 -0.288 0.000 0.749 29 L CB -0.597 41.363 42.059 -0.165 0.000 0.890 29 L HN 0.423 nan 8.230 nan 0.000 0.431 30 E N 0.419 120.626 120.200 0.011 0.000 2.171 30 E HA -0.221 4.129 4.350 0.000 0.000 0.197 30 E C 2.194 178.840 176.600 0.078 0.000 0.997 30 E CA 1.414 57.886 56.400 0.120 0.000 0.810 30 E CB 0.013 29.779 29.700 0.109 0.000 0.738 30 E HN 0.261 nan 8.360 nan 0.000 0.467 31 R N -0.996 119.516 120.500 0.019 0.000 2.200 31 R HA 0.130 4.471 4.340 0.000 0.000 0.208 31 R C 2.273 178.624 176.300 0.084 0.000 1.033 31 R CA 0.937 57.060 56.100 0.039 0.000 1.000 31 R CB -0.098 30.210 30.300 0.015 0.000 0.906 31 R HN 0.291 nan 8.270 nan 0.000 0.462 32 M N -0.342 119.256 119.600 -0.003 0.000 2.394 32 M HA 0.017 4.497 4.480 0.000 0.000 0.266 32 M C 0.861 177.206 176.300 0.075 0.000 1.098 32 M CA 1.289 56.624 55.300 0.059 0.000 1.149 32 M CB 0.236 32.721 32.600 -0.193 0.000 1.369 32 M HN -0.012 nan 8.290 nan 0.000 0.450 33 F N 1.075 121.078 119.950 0.088 0.000 2.084 33 F HA -0.142 4.385 4.527 -0.000 0.000 0.296 33 F C 2.051 177.889 175.800 0.064 0.000 1.111 33 F CA 1.430 59.466 58.000 0.060 0.000 1.224 33 F CB -1.060 37.937 39.000 -0.004 0.000 0.991 33 F HN 0.083 nan 8.300 nan 0.000 0.471 34 L N -0.782 120.577 121.223 0.226 0.000 2.005 34 L HA -0.065 4.275 4.340 0.000 0.000 0.207 34 L C 2.794 179.688 176.870 0.039 0.000 1.072 34 L CA 1.459 56.365 54.840 0.111 0.000 0.744 34 L CB -1.578 40.524 42.059 0.072 0.000 0.895 34 L HN 0.237 nan 8.230 nan 0.000 0.433 35 G N -0.049 108.756 108.800 0.009 0.000 2.418 35 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 35 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 35 G C 0.415 175.045 174.900 -0.450 0.000 1.158 35 G CA 0.437 45.405 45.100 -0.220 0.000 0.771 35 G HN 0.257 nan 8.290 nan 0.000 0.545 36 F N 0.421 120.410 119.950 0.065 0.000 2.550 36 F HA 0.384 4.911 4.527 -0.000 0.000 0.348 36 F C -1.779 174.084 175.800 0.106 0.000 1.219 36 F CA -2.116 55.926 58.000 0.070 0.000 1.203 36 F CB 2.181 41.213 39.000 0.054 0.000 1.436 36 F HN -0.069 nan 8.300 nan 0.000 0.541 37 P HA -0.224 nan 4.420 nan 0.000 0.216 37 P C 1.990 179.420 177.300 0.216 0.000 1.150 37 P CA 2.137 65.351 63.100 0.191 0.000 0.843 37 P CB -0.025 31.740 31.700 0.108 0.000 0.787 38 T N -2.848 111.827 114.554 0.202 0.000 2.737 38 T HA -0.252 4.098 4.350 0.000 0.000 0.269 38 T C 1.826 176.687 174.700 0.268 0.000 1.040 38 T CA 2.458 64.668 62.100 0.183 0.000 1.142 38 T CB -2.057 66.907 68.868 0.160 0.000 0.861 38 T HN 0.260 nan 8.240 nan 0.000 0.456 39 T N 0.586 115.354 114.554 0.355 0.000 2.822 39 T HA -0.160 4.190 4.350 0.000 0.000 0.270 39 T C 1.814 176.915 174.700 0.669 0.000 1.064 39 T CA 1.443 63.838 62.100 0.491 0.000 1.131 39 T CB -0.689 68.347 68.868 0.280 0.000 0.858 39 T HN 0.575 nan 8.240 nan 0.000 0.483 40 K N 1.042 121.765 120.400 0.538 0.000 2.362 40 K HA -0.041 4.279 4.320 0.000 0.000 0.200 40 K C 2.408 179.161 176.600 0.256 0.000 1.046 40 K CA 1.572 58.084 56.287 0.376 0.000 0.952 40 K CB -0.399 32.184 32.500 0.137 0.000 0.753 40 K HN 0.675 nan 8.250 nan 0.000 0.466 41 T N -1.387 113.275 114.554 0.180 0.000 3.085 41 T HA -0.078 4.272 4.350 0.000 0.000 0.263 41 T C 1.328 176.002 174.700 -0.043 0.000 1.127 41 T CA 0.580 62.689 62.100 0.014 0.000 1.103 41 T CB -0.264 68.538 68.868 -0.110 0.000 0.921 41 T HN 0.165 nan 8.240 nan 0.000 0.510 42 Y N 0.482 120.842 120.300 0.099 0.000 2.578 42 Y HA 0.331 4.881 4.550 0.000 0.000 0.297 42 Y C 0.234 175.883 175.900 -0.417 0.000 1.176 42 Y CA -0.542 57.467 58.100 -0.151 0.000 1.315 42 Y CB -0.214 38.118 38.460 -0.215 0.000 1.031 42 Y HN 0.222 nan 8.280 nan 0.000 0.524 43 F N -1.292 118.706 119.950 0.080 0.000 2.577 43 F HA 0.358 4.885 4.527 -0.000 0.000 0.342 43 F C -2.020 173.767 175.800 -0.022 0.000 1.479 43 F CA -2.406 55.537 58.000 -0.095 0.000 1.110 43 F CB 0.619 39.323 39.000 -0.493 0.000 1.306 43 F HN -0.119 nan 8.300 nan 0.000 0.554 44 P HA -0.188 nan 4.420 nan 0.000 0.218 44 P C 1.293 178.729 177.300 0.226 0.000 1.148 44 P CA 1.433 64.637 63.100 0.172 0.000 0.822 44 P CB -0.144 31.630 31.700 0.123 0.000 0.784 45 H N -2.213 116.964 119.070 0.178 0.000 2.669 45 H HA 0.197 4.753 4.556 -0.000 0.000 0.297 45 H C -0.390 175.197 175.328 0.432 0.000 1.071 45 H CA -0.303 55.889 56.048 0.241 0.000 1.182 45 H CB -1.405 28.493 29.762 0.227 0.000 1.343 45 H HN 0.163 nan 8.280 nan 0.000 0.582 46 F N 0.765 120.583 119.950 -0.220 0.000 2.540 46 F HA 0.164 4.691 4.527 0.001 0.000 0.317 46 F C 0.206 175.900 175.800 -0.176 0.000 1.104 46 F CA -1.338 56.509 58.000 -0.254 0.000 0.913 46 F CB 1.953 40.754 39.000 -0.332 0.000 1.170 46 F HN -0.022 nan 8.300 nan 0.000 0.450 47 D N 4.325 124.605 120.400 -0.201 0.000 2.441 47 D HA 0.109 4.749 4.640 0.000 0.000 0.243 47 D C 0.699 176.914 176.300 -0.142 0.000 1.257 47 D CA 0.257 54.164 54.000 -0.156 0.000 1.027 47 D CB 0.849 41.539 40.800 -0.183 0.000 1.084 47 D HN 0.584 nan 8.370 nan 0.000 0.514 48 L N 2.711 123.853 121.223 -0.134 0.000 2.718 48 L HA 0.144 4.484 4.340 0.000 0.000 0.242 48 L C 1.210 178.004 176.870 -0.126 0.000 1.203 48 L CA 0.039 54.752 54.840 -0.212 0.000 1.011 48 L CB -1.550 40.327 42.059 -0.304 0.000 1.250 48 L HN 0.389 nan 8.230 nan 0.000 0.437 49 S N -1.835 113.814 115.700 -0.085 0.000 2.525 49 S HA 0.566 5.036 4.470 0.000 0.000 0.278 49 S C 0.328 174.911 174.600 -0.028 0.000 1.234 49 S CA 0.198 58.368 58.200 -0.049 0.000 1.058 49 S CB -0.011 63.162 63.200 -0.046 0.000 0.983 49 S HN 1.422 nan 8.310 nan 0.000 0.495 50 H N 0.163 119.229 119.070 -0.007 0.000 3.145 50 H HA 0.515 5.071 4.556 0.000 0.000 0.263 50 H C 1.591 176.922 175.328 0.004 0.000 1.057 50 H CA -0.235 55.821 56.048 0.012 0.000 1.477 50 H CB -0.633 29.141 29.762 0.020 0.000 1.529 50 H HN 1.897 nan 8.280 nan 0.000 0.508 51 G N 1.079 109.882 108.800 0.005 0.000 2.421 51 G HA2 -0.153 3.807 3.960 0.000 0.000 0.188 51 G HA3 -0.153 3.807 3.960 0.000 0.000 0.188 51 G C 0.984 175.873 174.900 -0.018 0.000 1.001 51 G CA 0.333 45.431 45.100 -0.002 0.000 0.693 51 G HN 1.586 nan 8.290 nan 0.000 0.479 52 S N 1.259 116.939 115.700 -0.032 0.000 2.885 52 S HA 0.331 4.801 4.470 0.000 0.000 0.334 52 S C 1.922 176.479 174.600 -0.072 0.000 1.224 52 S CA 0.979 59.137 58.200 -0.070 0.000 1.080 52 S CB 0.541 63.681 63.200 -0.100 0.000 0.801 52 S HN 1.758 nan 8.310 nan 0.000 0.510 53 A N 4.935 127.707 122.820 -0.080 0.000 2.131 53 A HA -0.118 4.202 4.320 0.000 0.000 0.220 53 A C 2.151 179.671 177.584 -0.107 0.000 1.158 53 A CA 1.466 53.462 52.037 -0.070 0.000 0.665 53 A CB -0.302 18.661 19.000 -0.062 0.000 0.795 53 A HN 0.944 nan 8.150 nan 0.000 0.460 54 Q N -1.169 118.500 119.800 -0.217 0.000 2.036 54 Q HA 0.012 4.353 4.340 0.000 0.000 0.195 54 Q C 2.455 178.295 176.000 -0.267 0.000 0.971 54 Q CA 1.260 56.802 55.803 -0.435 0.000 0.826 54 Q CB -0.420 27.772 28.738 -0.911 0.000 0.896 54 Q HN 0.579 nan 8.270 nan 0.000 0.449 55 V N 1.583 121.418 119.914 -0.132 0.000 2.594 55 V HA -0.217 3.903 4.120 0.000 0.000 0.253 55 V C 2.174 178.362 176.094 0.156 0.000 1.069 55 V CA 2.079 64.475 62.300 0.159 0.000 1.082 55 V CB -0.659 31.249 31.823 0.142 0.000 0.680 55 V HN 0.111 nan 8.190 nan 0.000 0.469 56 K N 0.575 121.015 120.400 0.067 0.000 2.116 56 K HA 0.156 4.476 4.320 0.000 0.000 0.203 56 K C 1.233 177.885 176.600 0.087 0.000 1.052 56 K CA 1.176 57.504 56.287 0.068 0.000 0.952 56 K CB -0.019 32.496 32.500 0.025 0.000 0.729 56 K HN 0.592 nan 8.250 nan 0.000 0.446 57 A N 0.886 123.752 122.820 0.076 0.000 3.157 57 A HA 0.188 4.508 4.320 0.000 0.000 0.276 57 A C -0.013 177.712 177.584 0.236 0.000 1.524 57 A CA -0.211 51.887 52.037 0.101 0.000 1.236 57 A CB -0.396 18.628 19.000 0.040 0.000 1.173 57 A HN 0.660 nan 8.150 nan 0.000 0.595 58 H N -1.358 117.807 119.070 0.158 0.000 2.054 58 H HA 0.051 4.607 4.556 0.000 0.000 0.135 58 H C 1.598 177.029 175.328 0.171 0.000 0.924 58 H CA 1.004 57.189 56.048 0.229 0.000 0.563 58 H CB -0.466 29.535 29.762 0.400 0.000 0.495 58 H HN 0.447 nan 8.280 nan 0.000 0.344 59 G N 0.912 109.885 108.800 0.288 0.000 2.432 59 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 59 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 59 G C 1.678 176.641 174.900 0.105 0.000 1.135 59 G CA 1.388 46.604 45.100 0.193 0.000 0.767 59 G HN 0.580 nan 8.290 nan 0.000 0.550 60 K N 0.180 120.629 120.400 0.082 0.000 2.155 60 K HA 0.224 4.544 4.320 0.000 0.000 0.203 60 K C 2.549 179.168 176.600 0.032 0.000 1.052 60 K CA 1.900 58.216 56.287 0.050 0.000 0.948 60 K CB -0.933 31.590 32.500 0.038 0.000 0.728 60 K HN 0.596 nan 8.250 nan 0.000 0.448 61 K N 0.464 120.862 120.400 -0.004 0.000 2.155 61 K HA 0.166 4.486 4.320 0.000 0.000 0.203 61 K C 2.349 178.899 176.600 -0.084 0.000 1.052 61 K CA 1.341 57.591 56.287 -0.061 0.000 0.948 61 K CB -0.708 31.720 32.500 -0.121 0.000 0.728 61 K HN 0.233 nan 8.250 nan 0.000 0.448 62 V N 0.589 120.444 119.914 -0.098 0.000 2.488 62 V HA -0.025 4.095 4.120 0.000 0.000 0.246 62 V C 2.794 178.942 176.094 0.090 0.000 1.046 62 V CA 1.439 63.733 62.300 -0.010 0.000 1.053 62 V CB -0.360 31.494 31.823 0.052 0.000 0.679 62 V HN 0.631 nan 8.190 nan 0.000 0.458 63 G N 0.076 108.951 108.800 0.125 0.000 2.418 63 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 63 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 63 G C 1.167 176.195 174.900 0.214 0.000 1.158 63 G CA 1.142 46.375 45.100 0.221 0.000 0.771 63 G HN 0.511 nan 8.290 nan 0.000 0.545 64 D N 0.847 121.317 120.400 0.118 0.000 2.149 64 D HA 0.079 4.719 4.640 0.000 0.000 0.201 64 D C 2.775 179.104 176.300 0.048 0.000 0.972 64 D CA 1.026 55.079 54.000 0.087 0.000 0.835 64 D CB -0.498 40.332 40.800 0.050 0.000 0.966 64 D HN 0.283 nan 8.370 nan 0.000 0.476 65 A N 0.392 123.232 122.820 0.033 0.000 1.978 65 A HA -0.143 4.177 4.320 0.000 0.000 0.220 65 A C 2.216 179.798 177.584 -0.004 0.000 1.170 65 A CA 1.058 53.100 52.037 0.008 0.000 0.636 65 A CB -0.653 18.360 19.000 0.021 0.000 0.810 65 A HN 0.233 nan 8.150 nan 0.000 0.448 66 L N -1.745 119.494 121.223 0.027 0.000 2.202 66 L HA -0.057 4.283 4.340 0.000 0.000 0.205 66 L C 2.716 179.468 176.870 -0.197 0.000 1.083 66 L CA 1.311 56.132 54.840 -0.032 0.000 0.790 66 L CB -0.503 41.573 42.059 0.029 0.000 0.942 66 L HN 0.301 nan 8.230 nan 0.000 0.452 67 T N 0.555 115.082 114.554 -0.046 0.000 2.746 67 T HA -0.221 4.129 4.350 0.000 0.000 0.267 67 T C 1.847 176.498 174.700 -0.082 0.000 1.039 67 T CA 1.638 63.705 62.100 -0.056 0.000 1.142 67 T CB -0.235 68.791 68.868 0.263 0.000 0.866 67 T HN 0.198 nan 8.240 nan 0.000 0.444 68 L N 1.377 122.575 121.223 -0.042 0.000 1.989 68 L HA -0.091 4.249 4.340 0.000 0.000 0.211 68 L C 2.645 179.476 176.870 -0.065 0.000 1.071 68 L CA 2.208 56.995 54.840 -0.089 0.000 0.749 68 L CB -0.808 41.139 42.059 -0.186 0.000 0.890 68 L HN 0.219 nan 8.230 nan 0.000 0.431 69 A N -0.834 121.958 122.820 -0.047 0.000 1.948 69 A HA -0.188 4.132 4.320 0.000 0.000 0.220 69 A C 2.264 179.923 177.584 0.126 0.000 1.177 69 A CA 2.116 54.196 52.037 0.072 0.000 0.636 69 A CB -1.266 17.797 19.000 0.104 0.000 0.815 69 A HN 0.398 nan 8.150 nan 0.000 0.449 70 V N -0.340 119.526 119.914 -0.080 0.000 2.343 70 V HA -0.179 3.941 4.120 0.000 0.000 0.247 70 V C 2.536 178.577 176.094 -0.088 0.000 1.051 70 V CA 1.945 64.062 62.300 -0.305 0.000 1.036 70 V CB -1.149 30.290 31.823 -0.640 0.000 0.654 70 V HN 0.633 nan 8.190 nan 0.000 0.451 71 G N -2.065 106.767 108.800 0.054 0.000 3.124 71 G HA2 -0.068 3.893 3.960 0.000 0.000 0.212 71 G HA3 -0.068 3.893 3.960 0.000 0.000 0.212 71 G C 0.535 175.511 174.900 0.127 0.000 1.181 71 G CA 0.117 45.292 45.100 0.125 0.000 0.803 71 G HN 0.666 nan 8.290 nan 0.000 0.529 72 H N -0.897 118.162 119.070 -0.018 0.000 2.777 72 H HA 0.288 4.844 4.556 -0.000 0.000 0.244 72 H C 1.840 177.175 175.328 0.011 0.000 1.185 72 H CA -0.653 55.394 56.048 -0.002 0.000 0.945 72 H CB 0.127 29.889 29.762 -0.000 0.000 1.994 72 H HN 0.121 nan 8.280 nan 0.000 0.638 73 L N -0.150 121.122 121.223 0.081 0.000 2.081 73 L HA -0.211 4.129 4.340 0.000 0.000 0.212 73 L C 1.367 178.265 176.870 0.047 0.000 1.080 73 L CA 1.471 56.355 54.840 0.074 0.000 0.754 73 L CB -0.059 42.020 42.059 0.032 0.000 0.893 73 L HN 0.298 nan 8.230 nan 0.000 0.433 74 D N 0.293 120.702 120.400 0.015 0.000 2.264 74 D HA -0.037 4.603 4.640 0.000 0.000 0.208 74 D C 0.632 176.940 176.300 0.013 0.000 0.966 74 D CA 1.389 55.391 54.000 0.004 0.000 0.864 74 D CB -0.057 40.732 40.800 -0.017 0.000 0.933 74 D HN 0.536 nan 8.370 nan 0.000 0.499 75 D N -0.444 119.975 120.400 0.031 0.000 2.319 75 D HA 0.393 5.033 4.640 0.000 0.000 0.237 75 D C 0.880 177.213 176.300 0.055 0.000 1.353 75 D CA -0.396 53.625 54.000 0.034 0.000 0.992 75 D CB -0.071 40.745 40.800 0.027 0.000 1.368 75 D HN -0.084 nan 8.370 nan 0.000 0.564 76 L N 0.169 121.409 121.223 0.028 0.000 2.253 76 L HA 0.174 4.514 4.340 0.000 0.000 0.205 76 L C -0.508 176.349 176.870 -0.022 0.000 1.078 76 L CA 0.395 55.240 54.840 0.009 0.000 0.805 76 L CB -0.491 41.558 42.059 -0.016 0.000 0.963 76 L HN 0.307 nan 8.230 nan 0.000 0.459 77 P HA -0.174 nan 4.420 nan 0.000 0.216 77 P C 1.546 178.827 177.300 -0.031 0.000 1.153 77 P CA 1.897 64.972 63.100 -0.043 0.000 0.858 77 P CB -0.121 31.555 31.700 -0.040 0.000 0.789 78 G N -0.417 108.376 108.800 -0.011 0.000 2.396 78 G HA2 -0.098 3.862 3.960 0.000 0.000 0.214 78 G HA3 -0.098 3.862 3.960 0.000 0.000 0.214 78 G C 1.456 176.356 174.900 0.000 0.000 1.166 78 G CA 0.656 45.754 45.100 -0.002 0.000 0.793 78 G HN 0.346 nan 8.290 nan 0.000 0.533 79 A N -0.338 122.489 122.820 0.010 0.000 2.238 79 A HA 0.524 4.844 4.320 0.000 0.000 0.208 79 A C 1.629 179.171 177.584 -0.071 0.000 1.177 79 A CA 0.398 52.418 52.037 -0.028 0.000 0.804 79 A CB -0.149 18.837 19.000 -0.023 0.000 0.823 79 A HN 0.354 nan 8.150 nan 0.000 0.482 80 L N -2.096 119.099 121.223 -0.047 0.000 3.360 80 L HA 0.166 4.506 4.340 0.000 0.000 0.303 80 L C 0.910 177.761 176.870 -0.032 0.000 1.218 80 L CA -0.068 54.745 54.840 -0.046 0.000 1.059 80 L CB 0.439 42.463 42.059 -0.059 0.000 1.468 80 L HN 0.057 nan 8.230 nan 0.000 0.614 81 S N 1.809 117.489 115.700 -0.033 0.000 3.613 81 S HA -0.024 4.446 4.470 0.000 0.000 0.220 81 S C 0.494 175.082 174.600 -0.021 0.000 1.261 81 S CA 0.604 58.783 58.200 -0.034 0.000 1.143 81 S CB -0.538 62.641 63.200 -0.036 0.000 1.315 81 S HN 0.517 nan 8.310 nan 0.000 0.450 82 D N -0.330 120.066 120.400 -0.005 0.000 2.119 82 D HA -0.004 4.636 4.640 0.000 0.000 0.311 82 D C 1.525 177.847 176.300 0.036 0.000 1.155 82 D CA -0.211 53.794 54.000 0.009 0.000 1.036 82 D CB -0.648 40.156 40.800 0.007 0.000 1.855 82 D HN 0.382 nan 8.370 nan 0.000 0.523 83 L N 1.216 122.474 121.223 0.058 0.000 2.265 83 L HA -0.045 4.295 4.340 0.000 0.000 0.215 83 L C 2.223 179.202 176.870 0.182 0.000 1.117 83 L CA 1.194 56.127 54.840 0.156 0.000 0.782 83 L CB -0.480 41.663 42.059 0.140 0.000 0.914 83 L HN 0.022 nan 8.230 nan 0.000 0.441 84 S N 0.035 115.762 115.700 0.045 0.000 2.371 84 S HA -0.142 4.328 4.470 0.000 0.000 0.224 84 S C 1.728 176.316 174.600 -0.020 0.000 1.029 84 S CA 1.397 59.582 58.200 -0.024 0.000 0.978 84 S CB -0.264 62.887 63.200 -0.081 0.000 0.833 84 S HN 0.449 nan 8.310 nan 0.000 0.466 85 N N 0.890 119.590 118.700 -0.000 0.000 2.459 85 N HA 0.027 4.767 4.740 0.000 0.000 0.181 85 N C 1.447 177.004 175.510 0.079 0.000 1.046 85 N CA 0.285 53.349 53.050 0.024 0.000 0.904 85 N CB -0.143 38.352 38.487 0.014 0.000 0.964 85 N HN 0.239 nan 8.380 nan 0.000 0.444 86 L N -0.327 120.932 121.223 0.060 0.000 2.022 86 L HA 0.071 4.411 4.340 0.000 0.000 0.204 86 L C 1.563 178.415 176.870 -0.029 0.000 1.076 86 L CA 1.884 56.721 54.840 -0.005 0.000 0.749 86 L CB -0.954 41.068 42.059 -0.063 0.000 0.903 86 L HN 0.183 nan 8.230 nan 0.000 0.439 87 H N -0.736 118.366 119.070 0.053 0.000 2.389 87 H HA 0.117 4.673 4.556 -0.000 0.000 0.299 87 H C 1.978 177.369 175.328 0.105 0.000 1.081 87 H CA 1.445 57.553 56.048 0.102 0.000 1.345 87 H CB -0.139 29.759 29.762 0.226 0.000 1.393 87 H HN 0.504 nan 8.280 nan 0.000 0.520 88 A N -0.727 122.146 122.820 0.089 0.000 1.956 88 A HA -0.038 4.282 4.320 0.000 0.000 0.212 88 A C 1.833 179.486 177.584 0.116 0.000 1.188 88 A CA 1.043 53.000 52.037 -0.132 0.000 0.675 88 A CB -0.124 18.478 19.000 -0.663 0.000 0.845 88 A HN 0.390 nan 8.150 nan 0.000 0.455 89 H N -0.026 119.035 119.070 -0.014 0.000 2.361 89 H HA 0.231 4.787 4.556 -0.000 0.000 0.308 89 H C 1.614 176.962 175.328 0.033 0.000 1.053 89 H CA 1.701 57.758 56.048 0.016 0.000 1.377 89 H CB 0.083 29.837 29.762 -0.013 0.000 1.434 89 H HN 0.337 nan 8.280 nan 0.000 0.548 90 K N -0.341 120.050 120.400 -0.014 0.000 2.361 90 K HA 0.144 4.464 4.320 0.000 0.000 0.196 90 K C 1.391 177.957 176.600 -0.056 0.000 1.039 90 K CA 0.609 56.839 56.287 -0.096 0.000 1.001 90 K CB 0.723 33.184 32.500 -0.065 0.000 0.795 90 K HN 0.238 nan 8.250 nan 0.000 0.495 91 L N -0.572 120.653 121.223 0.004 0.000 2.653 91 L HA 0.207 4.547 4.340 0.000 0.000 0.230 91 L C -0.205 176.745 176.870 0.132 0.000 1.055 91 L CA -0.375 54.482 54.840 0.028 0.000 0.880 91 L CB 0.511 42.554 42.059 -0.026 0.000 1.195 91 L HN -0.003 nan 8.230 nan 0.000 0.492 92 R N 0.799 121.421 120.500 0.203 0.000 3.201 92 R HA -0.095 4.245 4.340 0.000 0.000 0.254 92 R C -0.843 175.654 176.300 0.328 0.000 0.978 92 R CA 0.144 56.410 56.100 0.278 0.000 0.661 92 R CB -2.875 27.524 30.300 0.165 0.000 1.170 92 R HN 0.063 nan 8.270 nan 0.000 0.430 93 V N 1.237 121.369 119.914 0.363 0.000 2.488 93 V HA 0.091 4.211 4.120 0.000 0.000 0.277 93 V C 1.111 177.375 176.094 0.283 0.000 1.046 93 V CA -0.606 61.824 62.300 0.216 0.000 0.986 93 V CB 1.570 33.451 31.823 0.096 0.000 0.989 93 V HN 0.184 nan 8.190 nan 0.000 0.475 94 D N 6.744 127.255 120.400 0.185 0.000 2.417 94 D HA 0.106 4.746 4.640 0.000 0.000 0.250 94 D C -1.572 174.844 176.300 0.194 0.000 1.166 94 D CA -1.763 52.308 54.000 0.119 0.000 0.881 94 D CB 1.808 42.688 40.800 0.133 0.000 1.164 94 D HN 0.253 nan 8.370 nan 0.000 0.467 95 P HA -0.142 nan 4.420 nan 0.000 0.224 95 P C 1.151 178.550 177.300 0.165 0.000 1.142 95 P CA 0.377 63.590 63.100 0.188 0.000 0.778 95 P CB 0.336 32.077 31.700 0.067 0.000 0.764 96 V N -0.978 119.003 119.914 0.111 0.000 3.235 96 V HA -0.004 4.116 4.120 0.000 0.000 0.259 96 V C 1.663 177.775 176.094 0.030 0.000 1.133 96 V CA 1.189 63.525 62.300 0.061 0.000 1.128 96 V CB -0.720 31.127 31.823 0.039 0.000 0.757 96 V HN 0.086 nan 8.190 nan 0.000 0.469 97 N N 0.171 118.895 118.700 0.041 0.000 2.270 97 N HA -0.073 4.667 4.740 0.000 0.000 0.181 97 N C 1.616 177.005 175.510 -0.202 0.000 1.016 97 N CA 1.405 54.389 53.050 -0.111 0.000 0.870 97 N CB -0.314 38.052 38.487 -0.202 0.000 0.979 97 N HN 0.503 nan 8.380 nan 0.000 0.431 98 F N 2.252 122.137 119.950 -0.107 0.000 2.202 98 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 98 F C 2.734 178.469 175.800 -0.108 0.000 1.082 98 F CA 1.590 59.524 58.000 -0.110 0.000 1.313 98 F CB -0.708 38.231 39.000 -0.102 0.000 1.024 98 F HN 0.126 nan 8.300 nan 0.000 0.495 99 K N 0.676 121.105 120.400 0.049 0.000 2.148 99 K HA -0.046 4.274 4.320 0.000 0.000 0.204 99 K C 1.871 178.404 176.600 -0.113 0.000 1.050 99 K CA 1.635 57.914 56.287 -0.014 0.000 0.942 99 K CB -1.350 31.137 32.500 -0.023 0.000 0.724 99 K HN 0.385 nan 8.250 nan 0.000 0.446 100 L N -0.558 120.502 121.223 -0.272 0.000 2.109 100 L HA -0.033 4.307 4.340 0.000 0.000 0.207 100 L C 2.641 179.329 176.870 -0.304 0.000 1.086 100 L CA 0.618 55.130 54.840 -0.547 0.000 0.760 100 L CB -0.348 41.237 42.059 -0.790 0.000 0.910 100 L HN 0.291 nan 8.230 nan 0.000 0.437 101 L N -0.414 120.673 121.223 -0.226 0.000 2.072 101 L HA -0.101 4.239 4.340 0.000 0.000 0.205 101 L C 2.616 179.450 176.870 -0.060 0.000 1.079 101 L CA 1.640 56.386 54.840 -0.158 0.000 0.752 101 L CB -0.518 41.419 42.059 -0.202 0.000 0.906 101 L HN 0.082 nan 8.230 nan 0.000 0.436 102 S N -1.366 114.324 115.700 -0.016 0.000 2.383 102 S HA -0.272 4.198 4.470 0.000 0.000 0.229 102 S C 1.923 176.568 174.600 0.074 0.000 1.030 102 S CA 1.477 59.705 58.200 0.046 0.000 1.002 102 S CB -0.644 62.596 63.200 0.067 0.000 0.829 102 S HN 0.705 nan 8.310 nan 0.000 0.467 103 H N 0.799 119.855 119.070 -0.024 0.000 2.299 103 H HA -0.022 4.535 4.556 0.000 0.000 0.302 103 H C 2.204 177.543 175.328 0.017 0.000 1.078 103 H CA 1.694 57.749 56.048 0.012 0.000 1.323 103 H CB -0.850 28.915 29.762 0.006 0.000 1.381 103 H HN 0.349 nan 8.280 nan 0.000 0.498 104 C N 0.126 119.343 119.300 -0.139 0.000 2.413 104 C HA -0.116 4.344 4.460 0.000 0.000 0.277 104 C C 2.845 177.746 174.990 -0.148 0.000 1.228 104 C CA 0.973 59.901 59.018 -0.150 0.000 1.731 104 C CB -1.260 26.457 27.740 -0.039 0.000 2.042 104 C HN 0.604 nan 8.230 nan 0.000 0.468 105 L N 0.563 121.740 121.223 -0.076 0.000 2.042 105 L HA -0.120 4.220 4.340 0.000 0.000 0.210 105 L C 2.296 179.105 176.870 -0.102 0.000 1.076 105 L CA 1.768 56.587 54.840 -0.034 0.000 0.749 105 L CB -0.921 41.174 42.059 0.059 0.000 0.893 105 L HN 0.339 nan 8.230 nan 0.000 0.432 106 L N -1.610 119.547 121.223 -0.110 0.000 2.056 106 L HA -0.182 4.158 4.340 0.000 0.000 0.207 106 L C 2.427 179.038 176.870 -0.432 0.000 1.078 106 L CA 1.248 55.971 54.840 -0.194 0.000 0.749 106 L CB -0.608 41.440 42.059 -0.018 0.000 0.901 106 L HN 0.248 nan 8.230 nan 0.000 0.433 107 S N -0.566 114.891 115.700 -0.404 0.000 2.365 107 S HA -0.209 4.261 4.470 0.000 0.000 0.225 107 S C 1.949 176.326 174.600 -0.372 0.000 1.039 107 S CA 1.977 59.937 58.200 -0.400 0.000 1.033 107 S CB -0.564 62.394 63.200 -0.404 0.000 0.887 107 S HN 0.445 nan 8.310 nan 0.000 0.447 108 T N 3.187 117.560 114.554 -0.302 0.000 2.595 108 T HA -0.045 4.305 4.350 0.000 0.000 0.264 108 T C 1.825 176.288 174.700 -0.395 0.000 1.058 108 T CA 1.373 63.315 62.100 -0.264 0.000 1.166 108 T CB -0.731 68.041 68.868 -0.160 0.000 0.863 108 T HN 0.216 nan 8.240 nan 0.000 0.415 109 L N 0.932 121.859 121.223 -0.493 0.000 2.089 109 L HA -0.233 4.107 4.340 0.000 0.000 0.213 109 L C 2.948 179.440 176.870 -0.630 0.000 1.079 109 L CA 1.459 55.951 54.840 -0.581 0.000 0.758 109 L CB -0.679 41.120 42.059 -0.433 0.000 0.891 109 L HN 0.281 nan 8.230 nan 0.000 0.433 110 A N -0.743 121.541 122.820 -0.893 0.000 1.972 110 A HA -0.130 4.190 4.320 0.000 0.000 0.219 110 A C 2.287 179.636 177.584 -0.391 0.000 1.169 110 A CA 1.778 53.358 52.037 -0.760 0.000 0.635 110 A CB -0.673 17.873 19.000 -0.758 0.000 0.810 110 A HN 0.242 nan 8.150 nan 0.000 0.446 111 V N -0.797 118.884 119.914 -0.388 0.000 2.453 111 V HA -0.162 3.958 4.120 0.000 0.000 0.247 111 V C 2.152 177.982 176.094 -0.441 0.000 1.048 111 V CA 1.778 63.849 62.300 -0.381 0.000 1.049 111 V CB -0.908 30.655 31.823 -0.433 0.000 0.672 111 V HN 0.675 nan 8.190 nan 0.000 0.457 112 H N -0.611 118.279 119.070 -0.300 0.000 2.595 112 H HA 0.330 4.887 4.556 0.001 0.000 0.265 112 H C 0.562 175.792 175.328 -0.163 0.000 0.953 112 H CA 0.546 56.459 56.048 -0.226 0.000 1.197 112 H CB 0.654 30.243 29.762 -0.288 0.000 1.438 112 H HN 0.321 nan 8.280 nan 0.000 0.531 113 L N 1.400 122.572 121.223 -0.085 0.000 2.529 113 L HA 0.256 4.596 4.340 0.000 0.000 0.246 113 L C -2.163 174.707 176.870 -0.000 0.000 1.394 113 L CA -1.467 53.357 54.840 -0.026 0.000 0.906 113 L CB 1.773 43.829 42.059 -0.006 0.000 1.170 113 L HN -0.141 nan 8.230 nan 0.000 0.501 114 P HA -0.143 nan 4.420 nan 0.000 0.215 114 P C 1.616 178.958 177.300 0.070 0.000 1.157 114 P CA 1.932 65.046 63.100 0.022 0.000 0.863 114 P CB 0.239 31.934 31.700 -0.009 0.000 0.787 115 N N -0.239 118.490 118.700 0.049 0.000 2.309 115 N HA -0.153 4.587 4.740 0.000 0.000 0.182 115 N C 1.373 176.922 175.510 0.065 0.000 1.018 115 N CA 1.853 54.933 53.050 0.050 0.000 0.876 115 N CB -1.460 37.046 38.487 0.032 0.000 0.972 115 N HN 0.303 nan 8.380 nan 0.000 0.434 116 D N -1.542 118.908 120.400 0.084 0.000 2.240 116 D HA 0.141 4.781 4.640 0.000 0.000 0.206 116 D C 0.067 176.448 176.300 0.135 0.000 0.963 116 D CA -0.130 53.926 54.000 0.092 0.000 0.863 116 D CB -0.065 40.786 40.800 0.085 0.000 0.973 116 D HN 0.458 nan 8.370 nan 0.000 0.501 117 F N 2.923 122.874 119.950 0.001 0.000 2.677 117 F HA 0.120 4.647 4.527 0.000 0.000 0.358 117 F C 0.633 176.456 175.800 0.039 0.000 1.266 117 F CA -0.404 57.600 58.000 0.006 0.000 1.262 117 F CB -0.923 38.052 39.000 -0.042 0.000 1.684 117 F HN -0.195 nan 8.300 nan 0.000 0.671 118 T N 1.708 116.195 114.554 -0.112 0.000 2.847 118 T HA 0.337 4.687 4.350 0.000 0.000 0.279 118 T C -1.632 172.972 174.700 -0.161 0.000 0.984 118 T CA -1.744 60.305 62.100 -0.085 0.000 0.988 118 T CB 1.317 70.163 68.868 -0.037 0.000 1.040 118 T HN 0.074 nan 8.240 nan 0.000 0.528 119 P HA -0.088 nan 4.420 nan 0.000 0.213 119 P C 1.813 179.043 177.300 -0.118 0.000 1.170 119 P CA 1.757 64.796 63.100 -0.103 0.000 0.902 119 P CB -0.436 31.223 31.700 -0.068 0.000 0.789 120 A N -0.682 122.090 122.820 -0.079 0.000 1.892 120 A HA -0.217 4.103 4.320 0.000 0.000 0.218 120 A C 2.370 179.920 177.584 -0.055 0.000 1.188 120 A CA 2.393 54.395 52.037 -0.059 0.000 0.631 120 A CB -1.816 17.162 19.000 -0.037 0.000 0.822 120 A HN 0.064 nan 8.150 nan 0.000 0.447 121 V N -0.532 119.341 119.914 -0.069 0.000 2.379 121 V HA -0.218 3.903 4.120 0.000 0.000 0.245 121 V C 2.534 178.588 176.094 -0.068 0.000 1.044 121 V CA 2.164 64.433 62.300 -0.052 0.000 1.036 121 V CB -1.019 30.775 31.823 -0.049 0.000 0.664 121 V HN 0.827 nan 8.190 nan 0.000 0.453 122 H N 1.306 120.142 119.070 -0.389 0.000 2.387 122 H HA -0.134 4.422 4.556 0.000 0.000 0.299 122 H C 2.124 177.370 175.328 -0.137 0.000 1.099 122 H CA 1.846 57.609 56.048 -0.474 0.000 1.315 122 H CB -0.396 28.937 29.762 -0.715 0.000 1.380 122 H HN 0.347 nan 8.280 nan 0.000 0.513 123 A N 0.263 123.047 122.820 -0.060 0.000 1.834 123 A HA -0.207 4.113 4.320 0.000 0.000 0.216 123 A C 2.784 180.397 177.584 0.049 0.000 1.203 123 A CA 2.488 54.494 52.037 -0.051 0.000 0.621 123 A CB -1.201 17.756 19.000 -0.072 0.000 0.841 123 A HN 0.555 nan 8.150 nan 0.000 0.446 124 S N 0.097 115.825 115.700 0.046 0.000 2.378 124 S HA -0.242 4.228 4.470 0.000 0.000 0.229 124 S C 1.768 176.463 174.600 0.158 0.000 1.052 124 S CA 1.894 60.143 58.200 0.081 0.000 1.084 124 S CB -0.686 62.547 63.200 0.056 0.000 0.950 124 S HN 0.332 nan 8.310 nan 0.000 0.440 125 L N 2.201 123.538 121.223 0.190 0.000 2.042 125 L HA -0.130 4.210 4.340 0.000 0.000 0.210 125 L C 2.362 179.408 176.870 0.293 0.000 1.076 125 L CA 1.679 56.696 54.840 0.295 0.000 0.749 125 L CB -1.102 41.157 42.059 0.333 0.000 0.893 125 L HN 0.369 nan 8.230 nan 0.000 0.432 126 D N -0.061 120.492 120.400 0.255 0.000 2.116 126 D HA -0.241 4.399 4.640 0.000 0.000 0.193 126 D C 1.990 178.375 176.300 0.142 0.000 0.998 126 D CA 1.500 55.624 54.000 0.207 0.000 0.836 126 D CB 0.277 41.198 40.800 0.202 0.000 0.951 126 D HN 0.353 nan 8.370 nan 0.000 0.449 127 K N -0.249 120.229 120.400 0.130 0.000 2.009 127 K HA -0.172 4.148 4.320 0.000 0.000 0.210 127 K C 2.196 178.865 176.600 0.116 0.000 1.049 127 K CA 1.289 57.635 56.287 0.098 0.000 0.929 127 K CB -0.570 31.982 32.500 0.086 0.000 0.714 127 K HN 0.152 nan 8.250 nan 0.000 0.440 128 F N 1.911 121.877 119.950 0.026 0.000 2.154 128 F HA -0.193 4.333 4.527 -0.000 0.000 0.301 128 F C 1.646 177.448 175.800 0.004 0.000 1.087 128 F CA 1.440 59.443 58.000 0.005 0.000 1.274 128 F CB -0.178 38.823 39.000 0.001 0.000 1.009 128 F HN -0.084 nan 8.300 nan 0.000 0.485 129 L N -0.863 120.316 121.223 -0.074 0.000 2.240 129 L HA -0.137 4.203 4.340 0.000 0.000 0.211 129 L C 2.469 179.251 176.870 -0.147 0.000 1.106 129 L CA 0.986 55.715 54.840 -0.185 0.000 0.793 129 L CB -0.733 41.341 42.059 0.025 0.000 0.927 129 L HN 0.055 nan 8.230 nan 0.000 0.446 130 S N -0.645 115.012 115.700 -0.071 0.000 2.355 130 S HA -0.152 4.318 4.470 0.000 0.000 0.222 130 S C 2.227 176.750 174.600 -0.128 0.000 1.031 130 S CA 1.473 59.632 58.200 -0.069 0.000 0.993 130 S CB -0.096 63.090 63.200 -0.023 0.000 0.859 130 S HN 0.340 nan 8.310 nan 0.000 0.453 131 S N 1.298 116.913 115.700 -0.141 0.000 2.353 131 S HA -0.090 4.380 4.470 0.000 0.000 0.222 131 S C 2.074 176.537 174.600 -0.227 0.000 1.035 131 S CA 1.296 59.406 58.200 -0.151 0.000 1.025 131 S CB -0.519 62.624 63.200 -0.096 0.000 0.902 131 S HN 0.322 nan 8.310 nan 0.000 0.440 132 V N 1.835 121.534 119.914 -0.358 0.000 2.343 132 V HA -0.178 3.942 4.120 0.000 0.000 0.247 132 V C 2.432 178.343 176.094 -0.305 0.000 1.051 132 V CA 1.933 64.014 62.300 -0.365 0.000 1.036 132 V CB -1.024 30.480 31.823 -0.531 0.000 0.654 132 V HN 0.429 nan 8.190 nan 0.000 0.451 133 S N -0.105 115.428 115.700 -0.279 0.000 2.365 133 S HA -0.247 4.223 4.470 0.000 0.000 0.225 133 S C 2.073 176.366 174.600 -0.511 0.000 1.039 133 S CA 2.100 60.069 58.200 -0.383 0.000 1.033 133 S CB -0.561 62.527 63.200 -0.186 0.000 0.887 133 S HN 0.710 nan 8.310 nan 0.000 0.447 134 T N 2.433 116.801 114.554 -0.310 0.000 2.652 134 T HA -0.103 4.247 4.350 0.000 0.000 0.267 134 T C 1.992 176.534 174.700 -0.262 0.000 1.039 134 T CA 1.523 63.475 62.100 -0.248 0.000 1.153 134 T CB -0.681 68.094 68.868 -0.155 0.000 0.863 134 T HN 0.222 nan 8.240 nan 0.000 0.428 135 V N 1.894 121.666 119.914 -0.236 0.000 2.278 135 V HA -0.198 3.923 4.120 0.000 0.000 0.251 135 V C 2.491 178.436 176.094 -0.248 0.000 1.062 135 V CA 1.733 63.912 62.300 -0.202 0.000 1.038 135 V CB -0.881 30.844 31.823 -0.164 0.000 0.646 135 V HN 0.463 nan 8.190 nan 0.000 0.447 136 L N 0.556 121.573 121.223 -0.343 0.000 2.217 136 L HA -0.073 4.267 4.340 0.000 0.000 0.211 136 L C 2.321 178.923 176.870 -0.447 0.000 1.107 136 L CA 1.753 56.375 54.840 -0.363 0.000 0.783 136 L CB -0.902 40.892 42.059 -0.442 0.000 0.919 136 L HN 0.578 nan 8.230 nan 0.000 0.442 137 T N -4.341 109.895 114.554 -0.530 0.000 3.163 137 T HA 0.050 4.400 4.350 0.000 0.000 0.252 137 T C 1.735 176.232 174.700 -0.339 0.000 1.056 137 T CA 0.360 62.200 62.100 -0.434 0.000 0.947 137 T CB 0.020 68.746 68.868 -0.236 0.000 1.016 137 T HN 0.332 nan 8.240 nan 0.000 0.554 138 S N 1.140 116.656 115.700 -0.307 0.000 2.406 138 S HA 0.012 4.482 4.470 0.000 0.000 0.228 138 S C 2.307 176.791 174.600 -0.194 0.000 1.020 138 S CA 0.876 58.958 58.200 -0.198 0.000 0.965 138 S CB -0.778 62.325 63.200 -0.162 0.000 0.798 138 S HN 0.729 nan 8.310 nan 0.000 0.488 139 K N 0.700 120.920 120.400 -0.299 0.000 2.442 139 K HA 0.161 4.482 4.320 0.000 0.000 0.198 139 K C 0.745 177.256 176.600 -0.149 0.000 1.042 139 K CA 0.651 56.796 56.287 -0.236 0.000 0.958 139 K CB -1.244 31.106 32.500 -0.250 0.000 0.766 139 K HN 0.753 nan 8.250 nan 0.000 0.474 140 Y N 0.000 120.288 120.300 -0.019 0.000 2.660 140 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 140 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 140 Y CB 0.000 38.454 38.460 -0.009 0.000 1.050 140 Y HN 0.000 nan 8.280 nan 0.000 0.758