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 3qhz_1_H DATA FIRST_RESID 2 DATA SEQUENCE VNLRESGPAL VKPTQTLTLT cSFSGFSLST SGMSWIRQPP GKALEWLALI DATA SEQUENCE WDDDTYYITY SLKTRLTISK DTSKSQVVLT MDPVDTATYY cARTLRVXFD DATA SEQUENCE LWGRGTLVTV SSASTKGPSV FPLAPXXXXX XXXXGTAALG cLVKDYFPEP DATA SEQUENCE VTVXSWXXXX NSGALTSGXV HTFPAVLQSX SGLYSLSSVV TVPSSSLGTX DATA SEQUENCE XQXTYIcNVN HKPSNTKVDK RVXXEPKXXX SCDK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.201 176.094 0.179 0.000 1.182 2 V CA 0.000 62.424 62.300 0.207 0.000 1.235 2 V CB 0.000 31.921 31.823 0.163 0.000 1.184 3 N N 2.942 121.797 118.700 0.258 0.000 2.710 3 N HA 0.841 5.580 4.740 -0.002 0.000 0.257 3 N C -1.776 173.903 175.510 0.282 0.000 1.327 3 N CA -0.842 52.328 53.050 0.201 0.000 0.861 3 N CB 2.256 40.819 38.487 0.127 0.000 1.532 3 N HN 0.673 nan 8.380 nan 0.000 0.499 4 L N -0.271 121.068 121.223 0.193 0.000 2.580 4 L HA 0.647 4.986 4.340 -0.002 0.000 0.266 4 L C -1.470 175.473 176.870 0.122 0.000 0.955 4 L CA -0.136 54.816 54.840 0.187 0.000 0.886 4 L CB 1.552 43.677 42.059 0.110 0.000 1.263 4 L HN 0.906 nan 8.230 nan 0.000 0.406 5 R N 2.649 123.216 120.500 0.112 0.000 2.566 5 R HA 0.649 4.988 4.340 -0.002 0.000 0.271 5 R C -1.337 175.020 176.300 0.095 0.000 1.071 5 R CA -0.589 55.567 56.100 0.092 0.000 0.915 5 R CB 1.773 32.122 30.300 0.081 0.000 1.228 5 R HN 0.623 nan 8.270 nan 0.000 0.449 6 E N 1.178 121.446 120.200 0.113 0.000 2.266 6 E HA 0.400 4.749 4.350 -0.002 0.000 0.277 6 E C -0.899 175.792 176.600 0.151 0.000 1.018 6 E CA -0.372 56.145 56.400 0.195 0.000 0.840 6 E CB 1.795 31.657 29.700 0.270 0.000 1.082 6 E HN 0.590 nan 8.360 nan 0.000 0.395 7 S N 0.338 116.134 115.700 0.159 0.000 2.588 7 S HA 0.952 5.420 4.470 -0.002 0.000 0.275 7 S C -0.075 174.550 174.600 0.040 0.000 1.130 7 S CA -0.387 57.858 58.200 0.074 0.000 0.855 7 S CB 2.083 65.311 63.200 0.047 0.000 1.116 7 S HN 0.861 nan 8.310 nan 0.000 0.472 8 G N 0.453 109.245 108.800 -0.012 0.000 2.341 8 G HA2 0.467 4.426 3.960 -0.002 0.000 0.293 8 G HA3 0.467 4.426 3.960 -0.002 0.000 0.293 8 G C -3.564 171.290 174.900 -0.076 0.000 1.298 8 G CA -0.826 44.240 45.100 -0.058 0.000 0.868 8 G HN 0.738 nan 8.290 nan 0.000 0.540 9 P HA 0.489 nan 4.420 nan 0.000 0.271 9 P C 0.716 177.952 177.300 -0.106 0.000 1.216 9 P CA 0.471 63.513 63.100 -0.096 0.000 0.776 9 P CB 1.423 33.066 31.700 -0.095 0.000 0.881 10 A N 2.548 125.305 122.820 -0.106 0.000 2.123 10 A HA 0.131 4.450 4.320 -0.002 0.000 0.214 10 A C 0.474 177.990 177.584 -0.113 0.000 1.152 10 A CA 0.831 52.800 52.037 -0.113 0.000 0.728 10 A CB -0.361 18.555 19.000 -0.140 0.000 0.814 10 A HN 0.481 nan 8.150 nan 0.000 0.464 11 L N -0.914 120.252 121.223 -0.094 0.000 2.436 11 L HA 0.712 5.051 4.340 -0.002 0.000 0.268 11 L C -1.103 175.744 176.870 -0.038 0.000 0.974 11 L CA -0.682 54.122 54.840 -0.061 0.000 0.826 11 L CB 2.203 44.236 42.059 -0.042 0.000 1.291 11 L HN 0.001 nan 8.230 nan 0.000 0.406 12 V N 4.739 124.641 119.914 -0.020 0.000 2.841 12 V HA 0.577 4.696 4.120 -0.002 0.000 0.310 12 V C -0.696 175.404 176.094 0.011 0.000 1.090 12 V CA -0.701 61.585 62.300 -0.023 0.000 0.930 12 V CB 2.304 34.090 31.823 -0.061 0.000 1.014 12 V HN 0.842 nan 8.190 nan 0.000 0.425 13 K N 5.779 126.185 120.400 0.010 0.000 2.154 13 K HA 0.462 4.781 4.320 -0.002 0.000 0.264 13 K C -2.576 174.031 176.600 0.012 0.000 1.008 13 K CA -1.563 54.738 56.287 0.023 0.000 0.937 13 K CB 0.914 33.425 32.500 0.019 0.000 1.002 13 K HN 0.475 nan 8.250 nan 0.000 0.469 14 P HA -0.117 nan 4.420 nan 0.000 0.266 14 P C 0.226 177.527 177.300 0.002 0.000 1.195 14 P CA 0.748 63.856 63.100 0.012 0.000 0.768 14 P CB 0.506 32.217 31.700 0.018 0.000 0.838 15 T N -1.405 113.148 114.554 -0.003 0.000 7.776 15 T HA -0.232 4.116 4.350 -0.002 0.000 0.302 15 T C 0.335 175.025 174.700 -0.017 0.000 2.093 15 T CA 0.977 63.072 62.100 -0.008 0.000 3.360 15 T CB -2.024 66.841 68.868 -0.005 0.000 1.793 15 T HN 0.531 nan 8.240 nan 0.000 1.076 16 Q N 1.052 120.840 119.800 -0.021 0.000 2.237 16 Q HA 0.582 4.921 4.340 -0.002 0.000 0.219 16 Q C -0.106 175.865 176.000 -0.049 0.000 0.999 16 Q CA -0.208 55.577 55.803 -0.031 0.000 0.959 16 Q CB 0.854 29.575 28.738 -0.028 0.000 1.173 16 Q HN 0.459 nan 8.270 nan 0.000 0.527 17 T N 1.467 115.985 114.554 -0.060 0.000 2.829 17 T HA 0.406 4.755 4.350 -0.002 0.000 0.282 17 T C -0.743 173.890 174.700 -0.111 0.000 0.990 17 T CA -0.578 61.472 62.100 -0.083 0.000 1.028 17 T CB 0.613 69.434 68.868 -0.078 0.000 0.951 17 T HN 0.267 nan 8.240 nan 0.000 0.460 18 L N 3.515 124.647 121.223 -0.153 0.000 2.295 18 L HA 0.629 4.968 4.340 -0.002 0.000 0.285 18 L C -0.388 176.339 176.870 -0.238 0.000 1.035 18 L CA 0.177 54.892 54.840 -0.209 0.000 0.806 18 L CB 1.333 43.219 42.059 -0.289 0.000 1.214 18 L HN 0.580 nan 8.230 nan 0.000 0.426 19 T N 6.579 121.000 114.554 -0.221 0.000 2.815 19 T HA 0.569 4.918 4.350 -0.002 0.000 0.289 19 T C -0.415 174.140 174.700 -0.242 0.000 1.000 19 T CA -0.308 61.658 62.100 -0.223 0.000 0.958 19 T CB 0.680 69.461 68.868 -0.145 0.000 0.944 19 T HN 0.453 nan 8.240 nan 0.000 0.442 20 L N 2.614 123.627 121.223 -0.350 0.000 2.334 20 L HA 0.687 5.026 4.340 -0.002 0.000 0.273 20 L C 0.124 176.934 176.870 -0.099 0.000 1.013 20 L CA -0.844 53.815 54.840 -0.302 0.000 0.816 20 L CB 2.089 43.776 42.059 -0.621 0.000 1.278 20 L HN 0.538 nan 8.230 nan 0.000 0.431 21 T N 0.525 115.165 114.554 0.143 0.000 2.824 21 T HA 0.257 4.606 4.350 -0.002 0.000 0.282 21 T C -0.983 173.960 174.700 0.406 0.000 0.993 21 T CA -0.356 61.902 62.100 0.264 0.000 0.967 21 T CB 1.632 70.570 68.868 0.117 0.000 0.960 21 T HN 0.593 nan 8.240 nan 0.000 0.441 22 c N 3.630 122.487 118.600 0.429 0.000 2.281 22 c HA 0.738 5.307 4.570 -0.002 0.000 0.325 22 c C 0.103 174.284 174.090 0.152 0.000 1.282 22 c CA -0.267 56.195 56.329 0.223 0.000 1.640 22 c CB -0.897 41.623 42.510 0.017 0.000 2.288 22 c HN 0.900 nan 8.230 nan 0.000 0.507 23 S N 5.201 120.953 115.700 0.087 0.000 2.472 23 S HA 0.871 5.340 4.470 -0.002 0.000 0.303 23 S C -0.789 173.823 174.600 0.021 0.000 1.099 23 S CA -0.387 57.774 58.200 -0.065 0.000 1.077 23 S CB 0.982 64.153 63.200 -0.049 0.000 1.031 23 S HN 0.729 nan 8.310 nan 0.000 0.487 24 F N -0.380 119.533 119.950 -0.061 0.000 2.629 24 F HA 0.937 5.463 4.527 -0.002 0.000 0.316 24 F C -0.146 175.534 175.800 -0.200 0.000 1.081 24 F CA -0.970 56.982 58.000 -0.079 0.000 0.954 24 F CB 1.295 40.269 39.000 -0.044 0.000 1.337 24 F HN 0.604 nan 8.300 nan 0.000 0.474 25 S N -1.205 114.494 115.700 -0.001 0.000 2.615 25 S HA 0.645 5.114 4.470 -0.002 0.000 0.268 25 S C -0.041 174.495 174.600 -0.107 0.000 1.146 25 S CA -0.410 57.697 58.200 -0.155 0.000 0.818 25 S CB 0.915 64.069 63.200 -0.076 0.000 1.111 25 S HN 2.528 nan 8.310 nan 0.000 0.465 26 G N 0.133 108.874 108.800 -0.099 0.000 2.176 26 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.253 26 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.253 26 G C -0.039 174.956 174.900 0.158 0.000 0.979 26 G CA 0.514 45.646 45.100 0.053 0.000 0.641 26 G HN 1.991 nan 8.290 nan 0.000 0.530 27 F N -0.331 119.636 119.950 0.028 0.000 2.619 27 F HA 0.556 5.082 4.527 -0.002 0.000 0.382 27 F C 1.200 177.007 175.800 0.012 0.000 1.466 27 F CA 0.070 58.073 58.000 0.005 0.000 1.137 27 F CB -0.091 38.891 39.000 -0.029 0.000 1.205 27 F HN 0.172 nan 8.300 nan 0.000 0.525 28 S N 0.090 115.747 115.700 -0.072 0.000 2.442 28 S HA -0.076 4.393 4.470 -0.002 0.000 0.236 28 S C 1.268 175.896 174.600 0.047 0.000 1.007 28 S CA 0.906 59.077 58.200 -0.048 0.000 0.965 28 S CB -0.372 62.813 63.200 -0.025 0.000 0.773 28 S HN 0.674 nan 8.310 nan 0.000 0.504 29 L N 1.131 122.398 121.223 0.073 0.000 2.611 29 L HA 0.292 4.631 4.340 -0.002 0.000 0.229 29 L C 0.957 177.882 176.870 0.091 0.000 1.137 29 L CA 0.067 54.952 54.840 0.076 0.000 0.901 29 L CB 0.030 42.126 42.059 0.061 0.000 1.098 29 L HN 0.292 nan 8.230 nan 0.000 0.456 30 S N -2.086 113.694 115.700 0.134 0.000 2.730 30 S HA 0.014 4.483 4.470 -0.002 0.000 0.244 30 S C 1.561 176.241 174.600 0.134 0.000 1.022 30 S CA 0.207 58.483 58.200 0.127 0.000 1.014 30 S CB 0.457 63.737 63.200 0.133 0.000 0.963 30 S HN 0.459 nan 8.310 nan 0.000 0.540 31 T N -1.038 113.597 114.554 0.135 0.000 3.081 31 T HA 0.150 4.499 4.350 -0.002 0.000 0.250 31 T C 0.881 175.679 174.700 0.162 0.000 1.100 31 T CA -0.039 62.124 62.100 0.104 0.000 1.038 31 T CB -0.036 68.863 68.868 0.051 0.000 0.962 31 T HN 0.159 nan 8.240 nan 0.000 0.516 32 S N 1.126 116.912 115.700 0.142 0.000 2.509 32 S HA 0.411 4.879 4.470 -0.002 0.000 0.287 32 S C 1.626 176.296 174.600 0.117 0.000 1.248 32 S CA 0.553 58.837 58.200 0.139 0.000 1.089 32 S CB -0.882 62.375 63.200 0.096 0.000 0.900 32 S HN 1.147 nan 8.310 nan 0.000 0.496 33 G N 4.237 113.125 108.800 0.146 0.000 2.179 33 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.260 33 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.260 33 G C 0.178 175.142 174.900 0.107 0.000 0.977 33 G CA 0.572 45.740 45.100 0.114 0.000 0.641 33 G HN 0.960 nan 8.290 nan 0.000 0.533 34 M N -0.119 119.553 119.600 0.121 0.000 1.801 34 M HA 0.707 5.186 4.480 -0.002 0.000 0.211 34 M C 0.251 176.618 176.300 0.112 0.000 1.304 34 M CA 0.703 56.033 55.300 0.051 0.000 0.912 34 M CB 1.073 33.648 32.600 -0.042 0.000 1.257 34 M HN 0.393 nan 8.290 nan 0.000 0.458 35 S N -1.475 114.221 115.700 -0.006 0.000 2.597 35 S HA 0.425 4.894 4.470 -0.002 0.000 0.274 35 S C -2.343 172.110 174.600 -0.245 0.000 1.132 35 S CA -0.734 57.507 58.200 0.068 0.000 0.835 35 S CB 0.836 64.227 63.200 0.319 0.000 1.092 35 S HN 0.774 nan 8.310 nan 0.000 0.457 36 W N 1.825 123.058 121.300 -0.112 0.000 2.573 36 W HA 0.790 5.449 4.660 -0.002 0.000 0.326 36 W C -0.544 175.858 176.519 -0.195 0.000 1.049 36 W CA -0.373 56.906 57.345 -0.110 0.000 1.220 36 W CB 0.952 30.379 29.460 -0.054 0.000 1.373 36 W HN 0.382 nan 8.180 nan 0.000 0.507 37 I N 3.942 124.604 120.570 0.155 0.000 2.569 37 I HA 0.464 4.633 4.170 -0.002 0.000 0.290 37 I C -0.171 176.057 176.117 0.186 0.000 1.088 37 I CA -1.257 60.106 61.300 0.104 0.000 1.047 37 I CB 1.921 39.939 38.000 0.031 0.000 1.237 37 I HN 0.442 nan 8.210 nan 0.000 0.421 38 R N 4.428 124.939 120.500 0.017 0.000 2.919 38 R HA 0.769 5.108 4.340 -0.002 0.000 0.260 38 R C -1.133 175.133 176.300 -0.056 0.000 1.067 38 R CA -0.911 55.061 56.100 -0.213 0.000 1.003 38 R CB 2.038 31.862 30.300 -0.792 0.000 1.192 38 R HN 0.611 nan 8.270 nan 0.000 0.488 39 Q N 1.171 120.906 119.800 -0.107 0.000 2.526 39 Q HA 0.355 4.694 4.340 -0.002 0.000 0.238 39 Q C -2.666 173.311 176.000 -0.039 0.000 0.866 39 Q CA -2.071 53.734 55.803 0.005 0.000 0.801 39 Q CB 2.479 31.308 28.738 0.152 0.000 1.380 39 Q HN 0.465 nan 8.270 nan 0.000 0.446 40 P HA 0.094 nan 4.420 nan 0.000 0.270 40 P C -2.599 174.713 177.300 0.019 0.000 1.223 40 P CA -0.908 62.188 63.100 -0.007 0.000 0.785 40 P CB -0.041 31.662 31.700 0.005 0.000 0.923 41 P HA -0.009 nan 4.420 nan 0.000 0.267 41 P C 0.813 178.137 177.300 0.039 0.000 1.209 41 P CA 0.977 64.101 63.100 0.041 0.000 0.763 41 P CB -0.056 31.677 31.700 0.055 0.000 0.816 42 G N 2.325 111.147 108.800 0.037 0.000 2.168 42 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.263 42 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.263 42 G C 0.154 175.071 174.900 0.028 0.000 0.977 42 G CA 0.204 45.323 45.100 0.033 0.000 0.659 42 G HN 0.602 nan 8.290 nan 0.000 0.533 43 K N -0.336 120.082 120.400 0.029 0.000 2.316 43 K HA 0.820 5.139 4.320 -0.002 0.000 0.234 43 K C 0.436 177.053 176.600 0.028 0.000 1.054 43 K CA -0.337 55.966 56.287 0.027 0.000 0.879 43 K CB 1.527 34.042 32.500 0.026 0.000 1.252 43 K HN 0.499 nan 8.250 nan 0.000 0.471 44 A N 0.894 123.732 122.820 0.030 0.000 2.332 44 A HA 0.360 4.679 4.320 -0.002 0.000 0.258 44 A C 0.091 177.704 177.584 0.048 0.000 1.087 44 A CA -0.515 51.543 52.037 0.035 0.000 0.802 44 A CB -0.114 18.910 19.000 0.040 0.000 1.042 44 A HN 0.577 nan 8.150 nan 0.000 0.489 45 L N 0.752 122.010 121.223 0.058 0.000 2.514 45 L HA 0.178 4.517 4.340 -0.002 0.000 0.280 45 L C 0.723 177.658 176.870 0.108 0.000 1.223 45 L CA 0.555 55.452 54.840 0.095 0.000 0.864 45 L CB 0.206 42.331 42.059 0.110 0.000 1.118 45 L HN 0.825 nan 8.230 nan 0.000 0.494 46 E N 2.729 122.996 120.200 0.112 0.000 2.244 46 E HA 0.133 4.482 4.350 -0.002 0.000 0.260 46 E C -1.483 175.216 176.600 0.165 0.000 0.884 46 E CA -0.786 55.687 56.400 0.120 0.000 0.777 46 E CB 1.061 30.791 29.700 0.051 0.000 1.197 46 E HN 0.474 nan 8.360 nan 0.000 0.416 47 W N 6.469 127.793 121.300 0.039 0.000 2.216 47 W HA 0.215 4.875 4.660 -0.001 0.000 0.326 47 W C -0.408 176.153 176.519 0.070 0.000 1.319 47 W CA -0.065 57.308 57.345 0.047 0.000 1.213 47 W CB 0.623 30.132 29.460 0.082 0.000 1.171 47 W HN 0.663 nan 8.180 nan 0.000 0.557 48 L N 4.312 125.102 121.223 -0.722 0.000 2.433 48 L HA 0.542 4.881 4.340 -0.002 0.000 0.200 48 L C 0.796 176.995 176.870 -1.118 0.000 1.059 48 L CA 0.276 54.731 54.840 -0.642 0.000 0.835 48 L CB -0.558 41.354 42.059 -0.244 0.000 1.076 48 L HN 0.522 nan 8.230 nan 0.000 0.481 49 A N -0.013 122.019 122.820 -1.313 0.000 2.597 49 A HA 0.686 5.004 4.320 -0.002 0.000 0.292 49 A C -2.049 175.498 177.584 -0.061 0.000 1.057 49 A CA -0.326 51.334 52.037 -0.629 0.000 0.674 49 A CB 1.698 20.623 19.000 -0.125 0.000 1.278 49 A HN 0.030 nan 8.150 nan 0.000 0.416 50 L N 1.543 123.032 121.223 0.443 0.000 2.445 50 L HA 0.866 5.205 4.340 -0.002 0.000 0.262 50 L C -1.166 176.028 176.870 0.540 0.000 0.974 50 L CA -0.581 54.605 54.840 0.575 0.000 0.822 50 L CB 1.676 44.183 42.059 0.748 0.000 1.339 50 L HN 0.966 nan 8.230 nan 0.000 0.409 51 I N 2.677 123.506 120.570 0.432 0.000 4.162 51 I HA 0.358 4.527 4.170 -0.002 0.000 0.236 51 I C -0.676 175.667 176.117 0.376 0.000 1.052 51 I CA -0.615 60.932 61.300 0.412 0.000 1.457 51 I CB 2.050 40.258 38.000 0.347 0.000 1.329 51 I HN 0.900 nan 8.210 nan 0.000 0.422 52 W N -0.380 120.989 121.300 0.115 0.000 4.084 52 W HA 0.133 4.791 4.660 -0.002 0.000 0.203 52 W C 0.751 177.329 176.519 0.098 0.000 1.101 52 W CA 0.167 57.580 57.345 0.113 0.000 1.673 52 W CB 0.671 30.190 29.460 0.098 0.000 0.705 52 W HN 0.369 nan 8.180 nan 0.000 0.897 53 D N 0.594 121.084 120.400 0.150 0.000 2.324 53 D HA 0.028 4.667 4.640 -0.002 0.000 0.212 53 D C 0.171 176.482 176.300 0.019 0.000 0.984 53 D CA 0.996 55.013 54.000 0.028 0.000 0.885 53 D CB 0.162 41.022 40.800 0.100 0.000 0.996 53 D HN -0.055 nan 8.370 nan 0.000 0.505 54 D N 0.328 120.770 120.400 0.070 0.000 2.432 54 D HA 0.124 4.763 4.640 -0.002 0.000 0.258 54 D C 0.542 176.880 176.300 0.064 0.000 1.146 54 D CA -0.208 53.830 54.000 0.063 0.000 1.015 54 D CB 1.134 41.987 40.800 0.089 0.000 1.107 54 D HN -0.123 nan 8.370 nan 0.000 0.529 55 D N -0.528 119.905 120.400 0.056 0.000 2.349 55 D HA 0.001 4.640 4.640 -0.002 0.000 0.214 55 D C 0.427 176.787 176.300 0.099 0.000 1.063 55 D CA 0.354 54.390 54.000 0.060 0.000 0.847 55 D CB 0.323 41.144 40.800 0.036 0.000 0.933 55 D HN 0.325 nan 8.370 nan 0.000 0.513 56 T N -0.204 114.403 114.554 0.088 0.000 2.904 56 T HA 0.410 4.759 4.350 -0.002 0.000 0.290 56 T C -0.053 174.720 174.700 0.122 0.000 1.018 56 T CA -0.620 61.487 62.100 0.012 0.000 1.075 56 T CB 1.005 69.841 68.868 -0.053 0.000 0.986 56 T HN 0.159 nan 8.240 nan 0.000 0.523 57 Y N -0.975 119.234 120.300 -0.152 0.000 2.638 57 Y HA 0.761 5.310 4.550 -0.001 0.000 0.339 57 Y C -1.916 173.817 175.900 -0.278 0.000 1.084 57 Y CA -2.106 55.986 58.100 -0.015 0.000 1.068 57 Y CB 1.365 39.870 38.460 0.075 0.000 1.294 57 Y HN 0.668 nan 8.280 nan 0.000 0.480 58 Y N 1.747 122.243 120.300 0.326 0.000 2.492 58 Y HA 0.700 5.249 4.550 -0.002 0.000 0.346 58 Y C -0.913 175.230 175.900 0.404 0.000 0.997 58 Y CA -1.210 57.075 58.100 0.308 0.000 1.025 58 Y CB 2.174 40.899 38.460 0.442 0.000 1.263 58 Y HN 0.440 nan 8.280 nan 0.000 0.454 59 I N 1.149 121.995 120.570 0.460 0.000 2.730 59 I HA 0.230 4.399 4.170 -0.002 0.000 0.298 59 I C 0.282 176.592 176.117 0.321 0.000 1.089 59 I CA -0.790 60.655 61.300 0.241 0.000 1.041 59 I CB 1.959 40.084 38.000 0.208 0.000 1.235 59 I HN 0.608 nan 8.210 nan 0.000 0.423 60 T N 4.315 118.943 114.554 0.124 0.000 2.908 60 T HA -0.011 4.338 4.350 -0.002 0.000 0.325 60 T C -0.150 174.657 174.700 0.178 0.000 1.092 60 T CA 0.348 62.601 62.100 0.254 0.000 1.125 60 T CB -0.084 68.802 68.868 0.030 0.000 1.016 60 T HN 0.414 nan 8.240 nan 0.000 0.550 61 Y N 3.089 123.521 120.300 0.220 0.000 2.636 61 Y HA 0.385 4.934 4.550 -0.001 0.000 0.334 61 Y C 1.389 177.357 175.900 0.113 0.000 1.286 61 Y CA -0.448 57.740 58.100 0.147 0.000 1.688 61 Y CB -0.919 37.620 38.460 0.131 0.000 1.662 61 Y HN 0.733 nan 8.280 nan 0.000 0.465 62 S N 1.489 117.201 115.700 0.020 0.000 2.498 62 S HA -0.371 4.098 4.470 -0.002 0.000 0.327 62 S C 0.817 175.422 174.600 0.008 0.000 1.055 62 S CA 2.289 60.498 58.200 0.016 0.000 1.107 62 S CB -1.061 62.148 63.200 0.016 0.000 0.593 62 S HN 0.841 nan 8.310 nan 0.000 0.517 63 L N 0.093 121.316 121.223 -0.000 0.000 2.685 63 L HA 0.225 4.563 4.340 -0.002 0.000 0.235 63 L C 2.340 179.211 176.870 0.002 0.000 1.070 63 L CA 0.564 55.400 54.840 -0.007 0.000 0.888 63 L CB -0.130 41.913 42.059 -0.027 0.000 1.203 63 L HN 0.399 nan 8.230 nan 0.000 0.499 64 K N 0.193 120.605 120.400 0.020 0.000 2.209 64 K HA -0.113 4.206 4.320 -0.002 0.000 0.204 64 K C 1.583 178.212 176.600 0.049 0.000 1.048 64 K CA 1.832 58.148 56.287 0.048 0.000 0.940 64 K CB -0.517 32.033 32.500 0.083 0.000 0.729 64 K HN 0.279 nan 8.250 nan 0.000 0.451 65 T N -1.979 112.596 114.554 0.035 0.000 3.107 65 T HA 0.204 4.553 4.350 -0.002 0.000 0.249 65 T C 1.524 176.231 174.700 0.012 0.000 1.096 65 T CA -0.362 61.756 62.100 0.030 0.000 1.012 65 T CB 0.130 69.014 68.868 0.027 0.000 0.977 65 T HN 0.242 nan 8.240 nan 0.000 0.527 66 R N -0.078 120.423 120.500 0.001 0.000 2.365 66 R HA 0.436 4.775 4.340 -0.002 0.000 0.223 66 R C -0.136 176.140 176.300 -0.040 0.000 0.899 66 R CA -0.077 56.012 56.100 -0.019 0.000 1.059 66 R CB 0.378 30.666 30.300 -0.020 0.000 1.086 66 R HN 0.354 nan 8.270 nan 0.000 0.522 67 L N 0.911 122.116 121.223 -0.031 0.000 2.307 67 L HA 0.401 4.740 4.340 -0.002 0.000 0.284 67 L C -0.323 176.514 176.870 -0.054 0.000 1.023 67 L CA -0.349 54.457 54.840 -0.057 0.000 0.810 67 L CB 2.193 44.220 42.059 -0.053 0.000 1.231 67 L HN -0.139 nan 8.230 nan 0.000 0.423 68 T N 3.905 118.395 114.554 -0.106 0.000 2.893 68 T HA 0.603 4.952 4.350 -0.002 0.000 0.293 68 T C -0.931 173.671 174.700 -0.163 0.000 1.027 68 T CA -0.370 61.644 62.100 -0.145 0.000 0.988 68 T CB 2.161 70.946 68.868 -0.139 0.000 1.043 68 T HN 0.398 nan 8.240 nan 0.000 0.461 69 I N 1.692 122.140 120.570 -0.204 0.000 2.647 69 I HA 0.719 4.888 4.170 -0.002 0.000 0.295 69 I C -0.861 175.180 176.117 -0.128 0.000 1.078 69 I CA -0.102 61.143 61.300 -0.092 0.000 1.048 69 I CB 1.622 39.658 38.000 0.060 0.000 1.239 69 I HN 0.642 nan 8.210 nan 0.000 0.421 70 S N 5.480 121.179 115.700 -0.001 0.000 2.671 70 S HA 0.629 5.098 4.470 -0.002 0.000 0.277 70 S C -1.605 173.065 174.600 0.117 0.000 1.165 70 S CA -0.948 57.255 58.200 0.005 0.000 0.822 70 S CB 2.159 65.339 63.200 -0.034 0.000 1.150 70 S HN 0.659 nan 8.310 nan 0.000 0.479 71 K N 0.152 120.609 120.400 0.095 0.000 2.477 71 K HA 0.693 5.011 4.320 -0.002 0.000 0.255 71 K C -2.205 174.432 176.600 0.062 0.000 0.952 71 K CA -0.734 55.649 56.287 0.161 0.000 0.826 71 K CB 2.014 34.625 32.500 0.186 0.000 1.331 71 K HN 0.432 nan 8.250 nan 0.000 0.437 72 D N 2.212 122.675 120.400 0.106 0.000 2.420 72 D HA 0.092 4.731 4.640 -0.002 0.000 0.255 72 D C 0.587 176.919 176.300 0.054 0.000 1.185 72 D CA -0.456 53.565 54.000 0.035 0.000 0.904 72 D CB 1.561 42.383 40.800 0.037 0.000 1.102 72 D HN 0.675 nan 8.370 nan 0.000 0.534 73 T N -0.557 113.942 114.554 -0.091 0.000 2.962 73 T HA -0.150 4.199 4.350 -0.002 0.000 0.270 73 T C 1.775 176.503 174.700 0.048 0.000 1.088 73 T CA 1.186 63.234 62.100 -0.086 0.000 1.127 73 T CB -0.182 68.450 68.868 -0.392 0.000 0.883 73 T HN 0.236 nan 8.240 nan 0.000 0.493 74 S N 1.287 116.987 115.700 0.001 0.000 2.507 74 S HA 0.053 4.521 4.470 -0.002 0.000 0.235 74 S C 1.637 176.239 174.600 0.003 0.000 0.988 74 S CA 0.344 58.545 58.200 0.002 0.000 0.944 74 S CB -0.327 62.865 63.200 -0.013 0.000 0.762 74 S HN 0.642 nan 8.310 nan 0.000 0.526 75 K N 0.204 120.608 120.400 0.007 0.000 2.477 75 K HA 0.315 4.634 4.320 -0.002 0.000 0.208 75 K C -0.240 176.287 176.600 -0.122 0.000 1.117 75 K CA 0.207 56.469 56.287 -0.040 0.000 1.039 75 K CB 0.752 33.232 32.500 -0.034 0.000 0.937 75 K HN 0.208 nan 8.250 nan 0.000 0.570 76 S N 2.161 117.821 115.700 -0.067 0.000 3.628 76 S HA -0.176 4.293 4.470 -0.002 0.000 0.373 76 S C -0.607 173.505 174.600 -0.815 0.000 0.968 76 S CA 0.825 58.754 58.200 -0.452 0.000 1.215 76 S CB -1.053 61.698 63.200 -0.749 0.000 0.912 76 S HN 0.405 nan 8.310 nan 0.000 0.495 77 Q N -0.467 119.248 119.800 -0.142 0.000 2.394 77 Q HA 0.723 5.062 4.340 -0.002 0.000 0.273 77 Q C -0.720 175.458 176.000 0.298 0.000 1.089 77 Q CA -0.869 54.927 55.803 -0.012 0.000 0.812 77 Q CB 2.433 31.180 28.738 0.014 0.000 1.353 77 Q HN 0.222 nan 8.270 nan 0.000 0.438 78 V N 1.943 122.067 119.914 0.351 0.000 2.540 78 V HA 0.487 4.606 4.120 -0.002 0.000 0.302 78 V C -0.667 175.693 176.094 0.442 0.000 1.035 78 V CA -0.719 61.835 62.300 0.424 0.000 0.873 78 V CB 2.024 34.122 31.823 0.458 0.000 0.992 78 V HN 0.515 nan 8.190 nan 0.000 0.428 79 V N 5.522 125.631 119.914 0.325 0.000 2.495 79 V HA 0.515 4.634 4.120 -0.002 0.000 0.298 79 V C -0.529 175.580 176.094 0.025 0.000 1.031 79 V CA -0.665 61.742 62.300 0.179 0.000 0.871 79 V CB 1.798 33.655 31.823 0.057 0.000 0.988 79 V HN 0.662 nan 8.190 nan 0.000 0.432 80 L N 4.748 125.774 121.223 -0.328 0.000 2.296 80 L HA 0.750 5.089 4.340 -0.002 0.000 0.286 80 L C 0.057 176.668 176.870 -0.430 0.000 1.023 80 L CA 0.676 55.158 54.840 -0.597 0.000 0.812 80 L CB 1.792 42.985 42.059 -1.443 0.000 1.223 80 L HN 0.770 nan 8.230 nan 0.000 0.421 81 T N 6.129 120.508 114.554 -0.291 0.000 2.863 81 T HA 0.835 5.184 4.350 -0.002 0.000 0.285 81 T C -0.680 173.898 174.700 -0.204 0.000 1.009 81 T CA -0.619 61.344 62.100 -0.228 0.000 0.989 81 T CB 1.430 70.204 68.868 -0.157 0.000 1.004 81 T HN 0.474 nan 8.240 nan 0.000 0.455 82 M N 2.471 122.055 119.600 -0.026 0.000 2.569 82 M HA 0.371 4.850 4.480 -0.002 0.000 0.287 82 M C -1.752 174.549 176.300 0.001 0.000 1.130 82 M CA -0.620 54.668 55.300 -0.019 0.000 0.885 82 M CB 2.405 34.982 32.600 -0.038 0.000 1.759 82 M HN 0.689 nan 8.290 nan 0.000 0.515 83 D N 1.971 122.381 120.400 0.016 0.000 2.601 83 D HA 0.516 5.155 4.640 -0.002 0.000 0.230 83 D C -2.169 174.155 176.300 0.040 0.000 1.106 83 D CA -1.522 52.493 54.000 0.025 0.000 0.873 83 D CB 3.515 44.330 40.800 0.024 0.000 1.515 83 D HN 0.121 nan 8.370 nan 0.000 0.468 84 P HA -0.132 nan 4.420 nan 0.000 0.218 84 P C 1.480 178.817 177.300 0.061 0.000 1.146 84 P CA 1.021 64.156 63.100 0.059 0.000 0.813 84 P CB 0.098 31.831 31.700 0.055 0.000 0.778 85 V N -3.664 116.280 119.914 0.051 0.000 3.141 85 V HA -0.086 4.032 4.120 -0.002 0.000 0.265 85 V C 1.289 177.418 176.094 0.059 0.000 1.126 85 V CA 1.706 64.036 62.300 0.049 0.000 1.141 85 V CB -1.228 30.618 31.823 0.038 0.000 0.743 85 V HN 0.021 nan 8.190 nan 0.000 0.492 86 D N 0.459 120.903 120.400 0.074 0.000 2.349 86 D HA 0.050 4.689 4.640 -0.002 0.000 0.224 86 D C 0.772 177.173 176.300 0.168 0.000 1.029 86 D CA 0.480 54.552 54.000 0.119 0.000 0.879 86 D CB 0.007 40.877 40.800 0.118 0.000 0.906 86 D HN 0.454 nan 8.370 nan 0.000 0.528 87 T N 1.533 116.159 114.554 0.120 0.000 2.829 87 T HA 0.381 4.730 4.350 -0.002 0.000 0.293 87 T C 0.243 175.008 174.700 0.108 0.000 0.970 87 T CA 0.129 62.305 62.100 0.126 0.000 1.168 87 T CB 0.721 69.650 68.868 0.102 0.000 0.911 87 T HN 0.165 nan 8.240 nan 0.000 0.535 88 A N 3.308 126.211 122.820 0.139 0.000 2.522 88 A HA 0.609 4.928 4.320 -0.002 0.000 0.291 88 A C -0.320 177.278 177.584 0.023 0.000 1.039 88 A CA -1.018 51.024 52.037 0.009 0.000 0.643 88 A CB 0.811 19.691 19.000 -0.201 0.000 1.310 88 A HN 0.547 nan 8.150 nan 0.000 0.436 89 T N 1.402 115.893 114.554 -0.104 0.000 2.817 89 T HA 0.535 4.884 4.350 -0.002 0.000 0.293 89 T C -1.098 173.402 174.700 -0.333 0.000 0.964 89 T CA 0.722 62.717 62.100 -0.175 0.000 1.085 89 T CB -0.144 68.555 68.868 -0.282 0.000 0.921 89 T HN 0.326 nan 8.240 nan 0.000 0.502 90 Y N 2.245 122.425 120.300 -0.201 0.000 2.331 90 Y HA 0.450 4.999 4.550 -0.002 0.000 0.338 90 Y C -0.315 175.582 175.900 -0.005 0.000 0.976 90 Y CA -0.902 57.199 58.100 0.002 0.000 1.137 90 Y CB 0.942 39.457 38.460 0.093 0.000 1.172 90 Y HN 0.601 nan 8.280 nan 0.000 0.478 91 Y N 2.115 122.619 120.300 0.339 0.000 2.409 91 Y HA 0.518 5.067 4.550 -0.002 0.000 0.339 91 Y C 0.240 176.064 175.900 -0.127 0.000 1.033 91 Y CA -1.218 56.988 58.100 0.177 0.000 1.094 91 Y CB 1.283 39.897 38.460 0.257 0.000 1.210 91 Y HN 0.681 nan 8.280 nan 0.000 0.456 92 c N 0.898 119.306 118.600 -0.320 0.000 2.365 92 c HA 1.015 5.584 4.570 -0.002 0.000 0.349 92 c C -0.129 173.662 174.090 -0.499 0.000 1.191 92 c CA -0.676 55.187 56.329 -0.778 0.000 2.114 92 c CB 0.274 42.065 42.510 -1.198 0.000 2.367 92 c HN 1.017 nan 8.230 nan 0.000 0.530 93 A N 2.585 125.041 122.820 -0.606 0.000 2.574 93 A HA 0.832 5.151 4.320 -0.002 0.000 0.297 93 A C -0.800 176.556 177.584 -0.379 0.000 1.062 93 A CA -0.654 50.984 52.037 -0.666 0.000 0.686 93 A CB 1.223 19.387 19.000 -1.393 0.000 1.285 93 A HN 1.133 nan 8.150 nan 0.000 0.403 94 R N 0.805 121.116 120.500 -0.314 0.000 2.474 94 R HA 0.683 5.022 4.340 -0.002 0.000 0.295 94 R C -1.257 174.953 176.300 -0.150 0.000 0.980 94 R CA -0.051 55.902 56.100 -0.246 0.000 0.934 94 R CB 1.300 31.383 30.300 -0.362 0.000 1.101 94 R HN 0.628 nan 8.270 nan 0.000 0.469 95 T N 5.453 119.926 114.554 -0.136 0.000 2.791 95 T HA 0.335 4.684 4.350 -0.002 0.000 0.288 95 T C -0.068 174.546 174.700 -0.143 0.000 0.999 95 T CA -0.569 61.428 62.100 -0.172 0.000 0.952 95 T CB 0.825 69.567 68.868 -0.209 0.000 0.938 95 T HN 0.403 nan 8.240 nan 0.000 0.444 96 L N 2.667 123.802 121.223 -0.145 0.000 2.418 96 L HA 0.511 4.850 4.340 -0.002 0.000 0.265 96 L C 0.914 177.738 176.870 -0.076 0.000 1.143 96 L CA -0.825 53.952 54.840 -0.105 0.000 0.809 96 L CB 0.684 42.678 42.059 -0.109 0.000 1.124 96 L HN 0.414 nan 8.230 nan 0.000 0.456 97 R N 1.936 122.413 120.500 -0.038 0.000 2.254 97 R HA 0.561 4.900 4.340 -0.002 0.000 0.318 97 R C -0.822 175.463 176.300 -0.025 0.000 1.031 97 R CA -0.456 55.629 56.100 -0.025 0.000 0.905 97 R CB 1.081 31.384 30.300 0.006 0.000 1.050 97 R HN 0.538 nan 8.270 nan 0.000 0.456 101 D N 0.674 121.092 120.400 0.031 0.000 2.346 101 D HA 0.102 4.741 4.640 -0.002 0.000 0.206 101 D C 0.148 176.485 176.300 0.060 0.000 1.001 101 D CA 0.538 54.566 54.000 0.046 0.000 0.871 101 D CB 1.086 41.853 40.800 -0.055 0.000 0.943 101 D HN 0.335 nan 8.370 nan 0.000 0.518 102 L N 0.368 121.579 121.223 -0.021 0.000 2.438 102 L HA 0.501 4.840 4.340 -0.002 0.000 0.270 102 L C -2.072 174.774 176.870 -0.039 0.000 0.972 102 L CA -0.642 54.187 54.840 -0.019 0.000 0.831 102 L CB 1.972 43.899 42.059 -0.220 0.000 1.273 102 L HN -0.136 nan 8.230 nan 0.000 0.405 103 W N 3.192 124.436 121.300 -0.092 0.000 2.761 103 W HA 0.765 5.423 4.660 -0.002 0.000 0.340 103 W C 0.653 177.154 176.519 -0.031 0.000 1.072 103 W CA -0.483 56.810 57.345 -0.086 0.000 1.215 103 W CB 1.907 31.286 29.460 -0.135 0.000 1.420 103 W HN 0.780 nan 8.180 nan 0.000 0.519 104 G N 1.147 110.079 108.800 0.220 0.000 2.651 104 G HA2 0.239 4.197 3.960 -0.002 0.000 0.260 104 G HA3 0.239 4.197 3.960 -0.002 0.000 0.260 104 G C 0.826 175.908 174.900 0.304 0.000 1.216 104 G CA -0.705 44.516 45.100 0.201 0.000 0.913 104 G HN 0.688 nan 8.290 nan 0.000 0.535 105 R N -0.445 120.187 120.500 0.219 0.000 2.235 105 R HA 0.317 4.656 4.340 -0.002 0.000 0.213 105 R C 0.979 177.434 176.300 0.259 0.000 1.059 105 R CA 0.557 56.786 56.100 0.214 0.000 0.997 105 R CB -0.383 29.990 30.300 0.122 0.000 0.884 105 R HN 1.420 nan 8.270 nan 0.000 0.462 106 G N -0.175 108.740 108.800 0.192 0.000 2.712 106 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.686 106 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.686 106 G C -0.977 173.881 174.900 -0.071 0.000 1.181 106 G CA -0.229 44.775 45.100 -0.160 0.000 0.762 106 G HN 0.199 nan 8.290 nan 0.000 0.641 107 T N 0.841 115.360 114.554 -0.060 0.000 2.848 107 T HA 0.568 4.917 4.350 -0.002 0.000 0.285 107 T C -0.212 174.494 174.700 0.010 0.000 0.995 107 T CA -0.468 61.635 62.100 0.005 0.000 0.970 107 T CB 1.145 70.049 68.868 0.060 0.000 0.976 107 T HN 1.420 nan 8.240 nan 0.000 0.441 108 L N 6.522 127.737 121.223 -0.013 0.000 2.331 108 L HA 0.674 5.013 4.340 -0.002 0.000 0.278 108 L C -0.940 175.934 176.870 0.006 0.000 1.106 108 L CA 0.111 54.952 54.840 0.000 0.000 0.824 108 L CB 0.876 42.915 42.059 -0.034 0.000 1.142 108 L HN 0.447 nan 8.230 nan 0.000 0.443 109 V N 4.416 124.369 119.914 0.064 0.000 2.444 109 V HA 0.482 4.601 4.120 -0.002 0.000 0.294 109 V C -0.057 176.058 176.094 0.034 0.000 1.022 109 V CA -0.527 61.777 62.300 0.007 0.000 0.850 109 V CB 1.770 33.551 31.823 -0.070 0.000 0.992 109 V HN 0.857 nan 8.190 nan 0.000 0.426 110 T N 4.394 118.939 114.554 -0.014 0.000 2.794 110 T HA 0.542 4.891 4.350 -0.002 0.000 0.280 110 T C -0.300 174.423 174.700 0.040 0.000 0.987 110 T CA -0.375 61.737 62.100 0.020 0.000 0.993 110 T CB 1.637 70.481 68.868 -0.040 0.000 0.939 110 T HN 0.339 nan 8.240 nan 0.000 0.449 111 V N 3.270 123.230 119.914 0.076 0.000 2.328 111 V HA 0.738 4.857 4.120 -0.002 0.000 0.278 111 V C 0.112 176.274 176.094 0.115 0.000 1.021 111 V CA -0.372 61.971 62.300 0.071 0.000 0.838 111 V CB 1.006 32.860 31.823 0.051 0.000 0.999 111 V HN 0.933 nan 8.190 nan 0.000 0.447 112 S N 2.868 118.649 115.700 0.136 0.000 2.547 112 S HA 0.395 4.864 4.470 -0.002 0.000 0.270 112 S C 0.614 175.290 174.600 0.126 0.000 1.150 112 S CA -0.204 58.094 58.200 0.164 0.000 0.850 112 S CB 2.313 65.712 63.200 0.332 0.000 1.118 112 S HN 0.536 nan 8.310 nan 0.000 0.461 113 S N 1.391 117.136 115.700 0.075 0.000 2.528 113 S HA 0.327 4.796 4.470 -0.002 0.000 0.219 113 S C 0.878 175.503 174.600 0.040 0.000 0.985 113 S CA 0.418 58.646 58.200 0.047 0.000 0.914 113 S CB -0.163 63.047 63.200 0.017 0.000 0.776 113 S HN 0.947 nan 8.310 nan 0.000 0.526 114 A N 1.841 124.673 122.820 0.020 0.000 2.445 114 A HA 0.495 4.814 4.320 -0.002 0.000 0.242 114 A C 0.524 178.165 177.584 0.095 0.000 1.075 114 A CA -0.254 51.744 52.037 -0.065 0.000 0.777 114 A CB 0.212 18.974 19.000 -0.396 0.000 1.013 114 A HN 0.282 nan 8.150 nan 0.000 0.493 115 S N 0.525 116.265 115.700 0.067 0.000 2.617 115 S HA 0.361 4.830 4.470 -0.002 0.000 0.269 115 S C 0.562 175.336 174.600 0.289 0.000 1.292 115 S CA -0.403 57.886 58.200 0.148 0.000 1.010 115 S CB 0.720 63.971 63.200 0.084 0.000 0.944 115 S HN 0.777 nan 8.310 nan 0.000 0.536 116 T N 2.863 117.582 114.554 0.275 0.000 2.940 116 T HA 0.203 4.552 4.350 -0.002 0.000 0.309 116 T C 0.081 174.954 174.700 0.288 0.000 1.056 116 T CA 0.174 62.465 62.100 0.319 0.000 1.137 116 T CB 0.110 69.087 68.868 0.181 0.000 0.976 116 T HN 0.458 nan 8.240 nan 0.000 0.547 117 K N 1.316 121.933 120.400 0.363 0.000 2.535 117 K HA 0.525 4.844 4.320 -0.002 0.000 0.250 117 K C 0.037 176.792 176.600 0.258 0.000 0.948 117 K CA -0.664 55.777 56.287 0.257 0.000 0.796 117 K CB 1.455 34.079 32.500 0.207 0.000 1.216 117 K HN 0.768 nan 8.250 nan 0.000 0.432 118 G N 3.575 112.490 108.800 0.192 0.000 2.507 118 G HA2 0.381 4.340 3.960 -0.002 0.000 0.271 118 G HA3 0.381 4.340 3.960 -0.002 0.000 0.271 118 G C -2.447 172.473 174.900 0.034 0.000 1.189 118 G CA -1.028 44.151 45.100 0.131 0.000 0.859 118 G HN 0.428 nan 8.290 nan 0.000 0.542 119 P HA 0.295 nan 4.420 nan 0.000 0.279 119 P C -0.615 176.676 177.300 -0.015 0.000 1.252 119 P CA -0.440 62.660 63.100 0.000 0.000 0.811 119 P CB 1.564 33.199 31.700 -0.108 0.000 1.035 120 S N 0.364 116.071 115.700 0.012 0.000 2.451 120 S HA 0.422 4.891 4.470 -0.002 0.000 0.301 120 S C -0.110 174.373 174.600 -0.195 0.000 1.116 120 S CA -0.609 57.524 58.200 -0.113 0.000 1.093 120 S CB 0.830 64.021 63.200 -0.015 0.000 1.017 120 S HN 0.192 nan 8.310 nan 0.000 0.482 121 V N 4.246 123.925 119.914 -0.392 0.000 2.459 121 V HA 0.579 4.698 4.120 -0.002 0.000 0.295 121 V C -0.988 174.785 176.094 -0.535 0.000 1.029 121 V CA -0.553 61.572 62.300 -0.290 0.000 0.874 121 V CB 0.778 32.487 31.823 -0.191 0.000 0.985 121 V HN 0.769 nan 8.190 nan 0.000 0.438 122 F N 5.375 125.332 119.950 0.013 0.000 2.546 122 F HA 0.648 5.174 4.527 -0.002 0.000 0.320 122 F C -2.279 173.540 175.800 0.032 0.000 1.076 122 F CA -2.555 55.457 58.000 0.020 0.000 0.928 122 F CB 2.452 41.464 39.000 0.021 0.000 1.189 122 F HN 0.288 nan 8.300 nan 0.000 0.465 123 P HA 0.286 nan 4.420 nan 0.000 0.282 123 P C -1.039 176.354 177.300 0.155 0.000 1.249 123 P CA -0.238 62.959 63.100 0.163 0.000 0.806 123 P CB 1.411 33.191 31.700 0.134 0.000 0.984 124 L N 2.058 123.367 121.223 0.144 0.000 2.335 124 L HA 0.493 4.831 4.340 -0.002 0.000 0.268 124 L C 0.644 177.560 176.870 0.075 0.000 1.037 124 L CA -0.842 54.057 54.840 0.098 0.000 0.895 124 L CB 0.971 43.086 42.059 0.092 0.000 1.266 124 L HN 0.360 nan 8.230 nan 0.000 0.439 125 A N 5.198 128.053 122.820 0.059 0.000 2.363 125 A HA 0.678 4.997 4.320 -0.002 0.000 0.270 125 A C -1.894 175.698 177.584 0.014 0.000 1.121 125 A CA -0.998 51.066 52.037 0.045 0.000 0.800 125 A CB -0.102 18.927 19.000 0.048 0.000 1.052 125 A HN 0.435 nan 8.150 nan 0.000 0.493 137 T N -1.240 113.306 114.554 -0.015 0.000 2.930 137 T HA 0.853 5.201 4.350 -0.002 0.000 0.290 137 T C -0.526 174.153 174.700 -0.034 0.000 1.052 137 T CA -0.017 62.068 62.100 -0.026 0.000 1.017 137 T CB 2.483 71.334 68.868 -0.028 0.000 1.137 137 T HN 1.387 nan 8.240 nan 0.000 0.511 138 A N 0.348 123.133 122.820 -0.057 0.000 2.475 138 A HA 0.909 5.228 4.320 -0.002 0.000 0.301 138 A C -0.501 177.019 177.584 -0.107 0.000 1.059 138 A CA -0.855 51.140 52.037 -0.070 0.000 0.710 138 A CB 1.370 20.328 19.000 -0.071 0.000 1.288 138 A HN 1.543 nan 8.150 nan 0.000 0.408 139 A N 1.267 124.031 122.820 -0.093 0.000 2.318 139 A HA 0.765 5.084 4.320 -0.002 0.000 0.324 139 A C -0.554 176.958 177.584 -0.120 0.000 1.170 139 A CA -0.400 51.571 52.037 -0.111 0.000 0.810 139 A CB 0.254 19.218 19.000 -0.060 0.000 1.198 139 A HN 1.955 nan 8.150 nan 0.000 0.484 140 L N 0.287 121.401 121.223 -0.181 0.000 2.327 140 L HA 1.100 5.439 4.340 -0.002 0.000 0.258 140 L C 0.076 176.904 176.870 -0.070 0.000 1.024 140 L CA -0.159 54.606 54.840 -0.125 0.000 0.825 140 L CB 1.675 43.620 42.059 -0.189 0.000 1.386 140 L HN 1.086 nan 8.230 nan 0.000 0.417 141 G N -1.151 107.730 108.800 0.135 0.000 2.561 141 G HA2 0.593 4.551 3.960 -0.002 0.000 0.310 141 G HA3 0.593 4.551 3.960 -0.002 0.000 0.310 141 G C -1.637 173.517 174.900 0.422 0.000 1.292 141 G CA -0.120 45.200 45.100 0.367 0.000 0.811 141 G HN 1.435 nan 8.290 nan 0.000 0.482 142 c N -1.099 117.714 118.600 0.356 0.000 2.686 142 c HA 0.808 5.377 4.570 -0.002 0.000 0.318 142 c C -0.712 173.468 174.090 0.150 0.000 1.160 142 c CA -1.114 55.323 56.329 0.181 0.000 1.396 142 c CB 0.465 42.990 42.510 0.024 0.000 1.924 142 c HN 1.024 nan 8.230 nan 0.000 0.471 143 L N 3.956 125.273 121.223 0.156 0.000 2.264 143 L HA 0.725 5.064 4.340 -0.002 0.000 0.289 143 L C -0.397 176.581 176.870 0.179 0.000 1.044 143 L CA -0.107 54.832 54.840 0.165 0.000 0.807 143 L CB 1.268 43.435 42.059 0.179 0.000 1.192 143 L HN 0.712 nan 8.230 nan 0.000 0.425 144 V N 6.004 126.014 119.914 0.159 0.000 2.294 144 V HA 0.400 4.519 4.120 -0.002 0.000 0.272 144 V C 0.204 176.454 176.094 0.260 0.000 1.027 144 V CA -0.654 61.734 62.300 0.147 0.000 0.823 144 V CB 0.518 32.384 31.823 0.071 0.000 1.030 144 V HN 0.693 nan 8.190 nan 0.000 0.457 145 K N 2.919 123.472 120.400 0.256 0.000 2.159 145 K HA 0.400 4.719 4.320 -0.002 0.000 0.266 145 K C -0.503 176.234 176.600 0.229 0.000 0.975 145 K CA -0.598 55.836 56.287 0.246 0.000 0.865 145 K CB 0.928 33.600 32.500 0.287 0.000 1.087 145 K HN 0.639 nan 8.250 nan 0.000 0.446 146 D N 1.753 122.235 120.400 0.137 0.000 2.848 146 D HA -0.193 4.445 4.640 -0.002 0.000 0.245 146 D C -1.044 175.332 176.300 0.126 0.000 1.122 146 D CA 1.113 55.156 54.000 0.071 0.000 0.769 146 D CB -1.345 39.504 40.800 0.081 0.000 1.025 146 D HN 0.479 nan 8.370 nan 0.000 0.423 147 Y N -1.433 118.911 120.300 0.073 0.000 2.630 147 Y HA 0.825 5.374 4.550 -0.002 0.000 0.337 147 Y C -0.827 175.237 175.900 0.274 0.000 1.051 147 Y CA -1.738 56.369 58.100 0.011 0.000 1.121 147 Y CB 1.560 39.821 38.460 -0.332 0.000 1.299 147 Y HN -0.026 nan 8.280 nan 0.000 0.498 148 F N 2.653 122.775 119.950 0.287 0.000 2.654 148 F HA 0.612 5.138 4.527 -0.002 0.000 0.314 148 F C -3.116 172.946 175.800 0.436 0.000 1.116 148 F CA -2.078 56.136 58.000 0.356 0.000 1.017 148 F CB 2.241 41.361 39.000 0.200 0.000 1.285 148 F HN 0.445 nan 8.300 nan 0.000 0.448 149 P HA 0.213 nan 4.420 nan 0.000 0.297 149 P C -0.893 176.376 177.300 -0.053 0.000 1.307 149 P CA -0.225 62.416 63.100 -0.766 0.000 0.773 149 P CB 1.019 32.188 31.700 -0.885 0.000 1.265 150 E N 0.288 120.316 120.200 -0.286 0.000 2.422 150 E HA 0.153 4.502 4.350 -0.002 0.000 0.260 150 E C -1.812 174.739 176.600 -0.082 0.000 1.108 150 E CA -0.764 55.533 56.400 -0.172 0.000 0.943 150 E CB -0.387 29.079 29.700 -0.390 0.000 0.961 150 E HN 0.427 nan 8.360 nan 0.000 0.443 151 P HA 0.343 nan 4.420 nan 0.000 0.288 151 P C -0.900 176.406 177.300 0.009 0.000 1.300 151 P CA -0.671 62.425 63.100 -0.007 0.000 0.910 151 P CB 1.473 33.153 31.700 -0.033 0.000 1.256 152 V N 0.628 120.493 119.914 -0.081 0.000 2.555 152 V HA 0.510 4.629 4.120 -0.002 0.000 0.302 152 V C 0.405 176.446 176.094 -0.088 0.000 1.038 152 V CA -0.258 61.933 62.300 -0.181 0.000 0.887 152 V CB 1.896 33.408 31.823 -0.518 0.000 0.991 152 V HN 0.832 nan 8.190 nan 0.000 0.434 153 T N 2.081 116.591 114.554 -0.074 0.000 2.918 153 T HA 0.885 5.234 4.350 -0.002 0.000 0.286 153 T C -0.618 174.047 174.700 -0.059 0.000 1.026 153 T CA -0.609 61.467 62.100 -0.041 0.000 1.031 153 T CB 1.895 70.747 68.868 -0.026 0.000 1.046 153 T HN 0.360 nan 8.240 nan 0.000 0.479 163 S N -0.407 115.325 115.700 0.053 0.000 3.635 163 S HA -0.126 4.343 4.470 -0.002 0.000 0.328 163 S C 1.295 175.920 174.600 0.042 0.000 1.135 163 S CA 1.753 59.970 58.200 0.028 0.000 0.942 163 S CB -1.440 61.770 63.200 0.017 0.000 0.930 163 S HN 1.119 nan 8.310 nan 0.000 0.512 164 G N -0.237 108.606 108.800 0.071 0.000 2.241 164 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.244 164 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.244 164 G C 1.006 175.954 174.900 0.080 0.000 0.998 164 G CA 0.968 46.113 45.100 0.075 0.000 0.621 164 G HN 1.732 nan 8.290 nan 0.000 0.519 165 A N -0.631 122.234 122.820 0.075 0.000 1.933 165 A HA 0.429 4.748 4.320 -0.002 0.000 0.218 165 A C 1.349 178.978 177.584 0.075 0.000 1.175 165 A CA 1.858 53.932 52.037 0.061 0.000 0.628 165 A CB -0.067 18.960 19.000 0.046 0.000 0.814 165 A HN 1.443 nan 8.150 nan 0.000 0.444 166 L N 0.603 121.899 121.223 0.120 0.000 2.265 166 L HA 0.506 4.845 4.340 -0.002 0.000 0.289 166 L C 0.823 177.776 176.870 0.137 0.000 1.033 166 L CA 0.970 55.887 54.840 0.128 0.000 0.814 166 L CB 1.441 43.607 42.059 0.178 0.000 1.203 166 L HN 0.292 nan 8.230 nan 0.000 0.423 167 T N -0.840 113.764 114.554 0.083 0.000 3.048 167 T HA 0.171 4.520 4.350 -0.002 0.000 0.254 167 T C 0.761 175.479 174.700 0.031 0.000 0.942 167 T CA 0.419 62.562 62.100 0.071 0.000 0.931 167 T CB -0.188 68.714 68.868 0.057 0.000 1.220 167 T HN 0.496 nan 8.240 nan 0.000 0.503 168 S N 1.061 116.771 115.700 0.017 0.000 2.531 168 S HA 0.531 4.999 4.470 -0.002 0.000 0.279 168 S C 0.899 175.483 174.600 -0.027 0.000 1.305 168 S CA 0.746 58.944 58.200 -0.005 0.000 1.058 168 S CB -0.642 62.558 63.200 -0.000 0.000 0.899 168 S HN 1.490 nan 8.310 nan 0.000 0.493 172 H N 1.507 120.593 119.070 0.028 0.000 3.240 172 H HA 0.538 5.093 4.556 -0.002 0.000 0.326 172 H C -1.038 174.335 175.328 0.075 0.000 1.015 172 H CA -0.239 55.794 56.048 -0.024 0.000 1.504 172 H CB 1.562 31.265 29.762 -0.099 0.000 1.754 172 H HN 0.657 nan 8.280 nan 0.000 0.505 173 T N 5.782 120.521 114.554 0.308 0.000 2.749 173 T HA 0.213 4.562 4.350 -0.002 0.000 0.287 173 T C -0.361 174.431 174.700 0.153 0.000 0.970 173 T CA -0.333 61.925 62.100 0.265 0.000 0.980 173 T CB 0.067 69.066 68.868 0.217 0.000 0.924 173 T HN 0.225 nan 8.240 nan 0.000 0.456 174 F N 3.803 123.791 119.950 0.064 0.000 2.375 174 F HA 0.409 4.935 4.527 -0.002 0.000 0.333 174 F C -1.657 174.190 175.800 0.078 0.000 1.104 174 F CA -2.328 55.686 58.000 0.024 0.000 1.149 174 F CB 0.169 39.134 39.000 -0.058 0.000 1.190 174 F HN 0.350 nan 8.300 nan 0.000 0.533 175 P HA 0.166 nan 4.420 nan 0.000 0.269 175 P C -0.973 176.450 177.300 0.205 0.000 1.215 175 P CA -0.264 62.945 63.100 0.182 0.000 0.780 175 P CB 0.477 32.264 31.700 0.144 0.000 0.898 176 A N 2.284 125.218 122.820 0.191 0.000 2.351 176 A HA 0.321 4.640 4.320 -0.002 0.000 0.257 176 A C -0.116 177.590 177.584 0.203 0.000 1.087 176 A CA -0.349 51.820 52.037 0.220 0.000 0.798 176 A CB 0.235 19.385 19.000 0.250 0.000 1.033 176 A HN 0.436 nan 8.150 nan 0.000 0.488 177 V N 2.827 122.840 119.914 0.165 0.000 2.509 177 V HA 0.454 4.573 4.120 -0.002 0.000 0.284 177 V C -0.534 175.609 176.094 0.082 0.000 1.047 177 V CA -0.618 61.746 62.300 0.108 0.000 0.952 177 V CB 1.232 33.084 31.823 0.049 0.000 0.988 177 V HN 0.831 nan 8.190 nan 0.000 0.469 178 L N 7.195 128.427 121.223 0.016 0.000 2.257 178 L HA 0.484 4.823 4.340 -0.002 0.000 0.290 178 L C 0.156 176.926 176.870 -0.167 0.000 1.044 178 L CA 0.377 55.097 54.840 -0.199 0.000 0.810 178 L CB 1.184 43.132 42.059 -0.185 0.000 1.193 178 L HN 0.773 nan 8.230 nan 0.000 0.425 179 Q N 2.168 121.843 119.800 -0.208 0.000 2.317 179 Q HA 0.448 4.787 4.340 -0.002 0.000 0.229 179 Q C 0.505 176.418 176.000 -0.145 0.000 0.984 179 Q CA -0.385 55.333 55.803 -0.141 0.000 0.911 179 Q CB 0.804 29.466 28.738 -0.126 0.000 1.217 179 Q HN 0.834 nan 8.270 nan 0.000 0.501 183 G N 1.594 110.263 108.800 -0.218 0.000 2.195 183 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.246 183 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.246 183 G C -0.103 174.580 174.900 -0.362 0.000 0.984 183 G CA 0.211 45.135 45.100 -0.294 0.000 0.633 183 G HN 0.708 nan 8.290 nan 0.000 0.525 184 L N 0.030 121.076 121.223 -0.295 0.000 2.379 184 L HA 0.686 5.025 4.340 -0.002 0.000 0.269 184 L C 0.455 177.081 176.870 -0.406 0.000 1.084 184 L CA -1.356 53.341 54.840 -0.238 0.000 0.802 184 L CB 0.758 42.746 42.059 -0.118 0.000 1.175 184 L HN 0.098 nan 8.230 nan 0.000 0.448 185 Y N -0.161 119.931 120.300 -0.345 0.000 2.419 185 Y HA 0.457 5.006 4.550 -0.002 0.000 0.328 185 Y C 0.294 175.862 175.900 -0.553 0.000 1.162 185 Y CA -0.355 57.430 58.100 -0.526 0.000 1.174 185 Y CB 1.940 39.882 38.460 -0.864 0.000 1.228 185 Y HN 0.446 nan 8.280 nan 0.000 0.473 186 S N 2.517 118.185 115.700 -0.053 0.000 2.549 186 S HA 0.787 5.256 4.470 -0.002 0.000 0.280 186 S C -1.528 173.204 174.600 0.220 0.000 1.109 186 S CA -0.761 57.510 58.200 0.119 0.000 0.905 186 S CB 1.663 64.915 63.200 0.086 0.000 1.081 186 S HN 0.519 nan 8.310 nan 0.000 0.477 187 L N -0.692 120.712 121.223 0.302 0.000 2.403 187 L HA 0.977 5.316 4.340 -0.002 0.000 0.253 187 L C -0.664 176.313 176.870 0.179 0.000 1.045 187 L CA -0.537 54.444 54.840 0.235 0.000 0.845 187 L CB 1.449 43.673 42.059 0.275 0.000 1.447 187 L HN 0.479 nan 8.230 nan 0.000 0.411 188 S N -0.122 115.672 115.700 0.158 0.000 2.568 188 S HA 0.821 5.290 4.470 -0.002 0.000 0.293 188 S C -0.952 173.801 174.600 0.254 0.000 1.089 188 S CA -0.637 57.647 58.200 0.139 0.000 0.945 188 S CB 1.675 64.877 63.200 0.003 0.000 1.077 188 S HN 0.875 nan 8.310 nan 0.000 0.485 189 S N 1.536 117.407 115.700 0.286 0.000 2.532 189 S HA 0.777 5.245 4.470 -0.002 0.000 0.299 189 S C -0.879 173.998 174.600 0.462 0.000 1.105 189 S CA -0.614 57.838 58.200 0.421 0.000 1.018 189 S CB 0.623 64.090 63.200 0.444 0.000 1.021 189 S HN 0.816 nan 8.310 nan 0.000 0.483 190 V N 2.251 122.386 119.914 0.368 0.000 2.823 190 V HA 0.942 5.061 4.120 -0.002 0.000 0.312 190 V C -0.622 175.439 176.094 -0.054 0.000 1.072 190 V CA -0.799 61.594 62.300 0.157 0.000 0.937 190 V CB 1.402 33.298 31.823 0.122 0.000 1.013 190 V HN 0.697 nan 8.190 nan 0.000 0.430 191 V N 2.571 122.265 119.914 -0.366 0.000 2.604 191 V HA 0.700 4.819 4.120 -0.002 0.000 0.305 191 V C 0.022 175.922 176.094 -0.322 0.000 1.043 191 V CA 0.193 62.217 62.300 -0.460 0.000 0.888 191 V CB 2.319 33.602 31.823 -0.900 0.000 0.995 191 V HN 1.164 nan 8.190 nan 0.000 0.429 192 T N 6.618 121.056 114.554 -0.193 0.000 2.767 192 T HA 0.634 4.983 4.350 -0.002 0.000 0.288 192 T C -0.409 174.203 174.700 -0.147 0.000 0.963 192 T CA -0.163 61.852 62.100 -0.142 0.000 1.019 192 T CB 1.097 69.928 68.868 -0.062 0.000 0.923 192 T HN 1.070 nan 8.240 nan 0.000 0.468 193 V N 1.724 121.544 119.914 -0.156 0.000 3.040 193 V HA 0.792 4.911 4.120 -0.002 0.000 0.312 193 V C -2.906 173.156 176.094 -0.054 0.000 1.115 193 V CA -3.267 58.971 62.300 -0.103 0.000 0.998 193 V CB 1.880 33.612 31.823 -0.152 0.000 1.042 193 V HN 0.494 nan 8.190 nan 0.000 0.433 194 P HA 0.150 nan 4.420 nan 0.000 0.266 194 P C 0.825 178.127 177.300 0.004 0.000 1.195 194 P CA 0.370 63.470 63.100 0.000 0.000 0.768 194 P CB 0.945 32.655 31.700 0.016 0.000 0.838 195 S N 2.139 117.838 115.700 -0.002 0.000 2.370 195 S HA -0.162 4.307 4.470 -0.002 0.000 0.226 195 S C 1.863 176.476 174.600 0.021 0.000 1.033 195 S CA 2.047 60.247 58.200 0.001 0.000 1.011 195 S CB -0.814 62.386 63.200 -0.001 0.000 0.852 195 S HN 0.732 nan 8.310 nan 0.000 0.457 196 S N 1.018 116.733 115.700 0.024 0.000 2.515 196 S HA 0.088 4.557 4.470 -0.002 0.000 0.231 196 S C 1.522 176.150 174.600 0.047 0.000 0.987 196 S CA 0.649 58.867 58.200 0.030 0.000 0.936 196 S CB -0.269 62.944 63.200 0.022 0.000 0.766 196 S HN 0.305 nan 8.310 nan 0.000 0.528 197 S N 1.407 117.148 115.700 0.068 0.000 2.562 197 S HA 0.314 4.783 4.470 -0.002 0.000 0.221 197 S C 1.460 176.161 174.600 0.168 0.000 0.975 197 S CA 0.042 58.305 58.200 0.105 0.000 0.918 197 S CB -0.378 62.905 63.200 0.138 0.000 0.772 197 S HN 0.475 nan 8.310 nan 0.000 0.531 198 L N 0.718 122.031 121.223 0.150 0.000 2.191 198 L HA -0.042 4.297 4.340 -0.002 0.000 0.212 198 L C 2.391 179.342 176.870 0.134 0.000 1.103 198 L CA 1.209 56.159 54.840 0.185 0.000 0.769 198 L CB -0.595 41.521 42.059 0.095 0.000 0.908 198 L HN 0.417 nan 8.230 nan 0.000 0.438 199 G N -1.200 107.649 108.800 0.082 0.000 2.986 199 G HA2 0.026 3.985 3.960 -0.002 0.000 0.213 199 G HA3 0.026 3.985 3.960 -0.002 0.000 0.213 199 G C 0.687 175.607 174.900 0.034 0.000 1.156 199 G CA 0.641 45.773 45.100 0.053 0.000 0.763 199 G HN 0.383 nan 8.290 nan 0.000 0.547 206 Y N 2.376 122.756 120.300 0.134 0.000 2.328 206 Y HA 0.720 5.269 4.550 -0.002 0.000 0.333 206 Y C 0.116 176.199 175.900 0.306 0.000 0.958 206 Y CA -1.030 57.218 58.100 0.247 0.000 1.167 206 Y CB 1.077 39.667 38.460 0.216 0.000 1.151 206 Y HN 0.470 nan 8.280 nan 0.000 0.470 207 I N 3.645 124.462 120.570 0.413 0.000 2.466 207 I HA 0.327 4.496 4.170 -0.002 0.000 0.289 207 I C -0.716 175.362 176.117 -0.064 0.000 1.026 207 I CA -0.916 60.482 61.300 0.163 0.000 1.078 207 I CB 1.562 39.600 38.000 0.064 0.000 1.249 207 I HN 0.654 nan 8.210 nan 0.000 0.429 208 c N 5.189 123.499 118.600 -0.483 0.000 2.255 208 c HA 0.504 5.073 4.570 -0.002 0.000 0.326 208 c C -0.165 173.605 174.090 -0.534 0.000 1.258 208 c CA -0.694 54.991 56.329 -1.073 0.000 1.676 208 c CB -1.045 40.520 42.510 -1.574 0.000 2.314 208 c HN 0.822 nan 8.230 nan 0.000 0.509 209 N N 3.906 122.348 118.700 -0.430 0.000 2.414 209 N HA 0.519 5.257 4.740 -0.002 0.000 0.256 209 N C -0.879 174.497 175.510 -0.223 0.000 1.029 209 N CA -0.460 52.447 53.050 -0.240 0.000 0.948 209 N CB 1.558 39.956 38.487 -0.148 0.000 1.102 209 N HN 0.580 nan 8.380 nan 0.000 0.496 210 V N 2.105 121.909 119.914 -0.183 0.000 2.459 210 V HA 0.393 4.512 4.120 -0.002 0.000 0.295 210 V C -0.305 175.722 176.094 -0.112 0.000 1.029 210 V CA -0.771 61.434 62.300 -0.158 0.000 0.874 210 V CB 1.453 33.177 31.823 -0.165 0.000 0.985 210 V HN 0.670 nan 8.190 nan 0.000 0.438 211 N N 2.215 120.857 118.700 -0.096 0.000 2.399 211 N HA 0.297 5.035 4.740 -0.002 0.000 0.280 211 N C -0.896 174.591 175.510 -0.038 0.000 1.008 211 N CA -0.438 52.575 53.050 -0.063 0.000 0.894 211 N CB 1.018 39.470 38.487 -0.059 0.000 1.273 211 N HN 0.817 nan 8.380 nan 0.000 0.486 212 H N 3.800 122.784 119.070 -0.144 0.000 2.632 212 H HA 0.227 4.781 4.556 -0.002 0.000 0.258 212 H C 0.286 175.557 175.328 -0.095 0.000 1.278 212 H CA -0.250 55.704 56.048 -0.157 0.000 1.352 212 H CB 0.706 30.362 29.762 -0.176 0.000 1.418 212 H HN 0.562 nan 8.280 nan 0.000 0.513 213 K N 2.445 122.698 120.400 -0.245 0.000 2.103 213 K HA -0.095 4.224 4.320 -0.002 0.000 0.207 213 K C -1.011 175.400 176.600 -0.315 0.000 1.048 213 K CA 1.257 57.411 56.287 -0.220 0.000 0.930 213 K CB -0.511 31.900 32.500 -0.148 0.000 0.716 213 K HN 0.462 nan 8.250 nan 0.000 0.444 214 P HA -0.155 nan 4.420 nan 0.000 0.218 214 P C 1.028 178.144 177.300 -0.308 0.000 1.148 214 P CA 1.493 64.337 63.100 -0.427 0.000 0.822 214 P CB 0.089 31.482 31.700 -0.510 0.000 0.784 215 S N -3.156 112.326 115.700 -0.362 0.000 2.539 215 S HA 0.109 4.578 4.470 -0.002 0.000 0.221 215 S C 0.590 175.173 174.600 -0.029 0.000 0.987 215 S CA -0.397 57.775 58.200 -0.047 0.000 0.929 215 S CB -0.972 62.352 63.200 0.207 0.000 0.832 215 S HN -0.003 nan 8.310 nan 0.000 0.492 216 N N 1.593 120.242 118.700 -0.086 0.000 2.725 216 N HA -0.113 4.626 4.740 -0.002 0.000 0.251 216 N C -1.063 174.437 175.510 -0.018 0.000 1.031 216 N CA 1.321 54.340 53.050 -0.052 0.000 0.720 216 N CB -1.661 36.803 38.487 -0.038 0.000 0.930 216 N HN 0.526 nan 8.380 nan 0.000 0.543 217 T N 0.927 115.482 114.554 0.002 0.000 2.829 217 T HA 0.499 4.848 4.350 -0.002 0.000 0.280 217 T C 0.280 174.977 174.700 -0.004 0.000 0.999 217 T CA -0.492 61.619 62.100 0.018 0.000 0.983 217 T CB 2.389 71.297 68.868 0.067 0.000 0.968 217 T HN 0.019 nan 8.240 nan 0.000 0.446 218 K N 1.808 122.194 120.400 -0.024 0.000 2.427 218 K HA 0.731 5.050 4.320 -0.002 0.000 0.252 218 K C -1.478 175.088 176.600 -0.056 0.000 0.931 218 K CA -0.853 55.408 56.287 -0.043 0.000 0.793 218 K CB 2.506 34.980 32.500 -0.043 0.000 1.211 218 K HN 0.291 nan 8.250 nan 0.000 0.426 219 V N 2.262 122.128 119.914 -0.080 0.000 2.577 219 V HA 0.263 4.382 4.120 -0.002 0.000 0.303 219 V C -1.086 174.941 176.094 -0.112 0.000 1.042 219 V CA -1.028 61.215 62.300 -0.094 0.000 0.872 219 V CB 1.954 33.710 31.823 -0.112 0.000 0.998 219 V HN 0.703 nan 8.190 nan 0.000 0.423 220 D N 3.620 123.963 120.400 -0.096 0.000 2.256 220 D HA 0.564 5.203 4.640 -0.002 0.000 0.240 220 D C -0.384 175.859 176.300 -0.094 0.000 1.062 220 D CA -0.477 53.463 54.000 -0.101 0.000 0.832 220 D CB 2.385 43.144 40.800 -0.068 0.000 1.135 220 D HN 0.431 nan 8.370 nan 0.000 0.484 221 K N 1.697 122.031 120.400 -0.110 0.000 2.507 221 K HA 0.272 4.591 4.320 -0.002 0.000 0.252 221 K C -0.815 175.772 176.600 -0.021 0.000 0.943 221 K CA -0.706 55.538 56.287 -0.072 0.000 0.808 221 K CB 1.409 33.853 32.500 -0.093 0.000 1.142 221 K HN 0.212 nan 8.250 nan 0.000 0.426 222 R N 3.630 124.144 120.500 0.024 0.000 2.340 222 R HA 0.380 4.719 4.340 -0.002 0.000 0.300 222 R C -0.636 175.736 176.300 0.119 0.000 1.069 222 R CA -0.450 55.701 56.100 0.085 0.000 0.984 222 R CB 0.626 30.968 30.300 0.069 0.000 1.003 222 R HN 0.457 nan 8.270 nan 0.000 0.459 227 P HA 0.104 nan 4.420 nan 0.000 0.269 227 P C -0.012 177.314 177.300 0.044 0.000 1.215 227 P CA -0.091 63.040 63.100 0.052 0.000 0.780 227 P CB 0.658 32.385 31.700 0.046 0.000 0.898 233 C N 1.557 120.866 119.300 0.015 0.000 4.056 233 C HA -0.115 4.344 4.460 -0.002 0.000 0.302 233 C C 0.248 175.244 174.990 0.009 0.000 1.356 233 C CA 1.125 60.149 59.018 0.010 0.000 2.074 233 C CB -2.721 25.024 27.740 0.008 0.000 1.328 233 C HN 1.021 nan 8.230 nan 0.000 0.684 234 D N 1.885 122.291 120.400 0.010 0.000 2.508 234 D HA 0.283 4.922 4.640 -0.002 0.000 0.224 234 D C 0.626 176.930 176.300 0.006 0.000 1.171 234 D CA 0.531 54.535 54.000 0.008 0.000 1.006 234 D CB 0.252 41.059 40.800 0.010 0.000 1.073 234 D HN 0.665 nan 8.370 nan 0.000 0.513 235 K N 0.000 120.402 120.400 0.004 0.000 2.780 235 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 235 K CA 0.000 56.288 56.287 0.002 0.000 0.838 235 K CB 0.000 32.501 32.500 0.002 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543