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 1q4e_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNCNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGIT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.581 174.600 -0.031 0.000 1.055 2 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 2 S CB 0.000 63.159 63.200 -0.069 0.000 0.593 3 K N 2.999 123.380 120.400 -0.032 0.000 2.025 3 K HA 0.074 4.392 4.320 -0.002 0.000 0.207 3 K C 1.959 178.551 176.600 -0.013 0.000 1.049 3 K CA 1.572 57.842 56.287 -0.029 0.000 0.933 3 K CB -0.871 31.609 32.500 -0.034 0.000 0.714 3 K HN 0.569 nan 8.250 nan 0.000 0.438 4 G N 1.600 110.405 108.800 0.009 0.000 2.422 4 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.218 4 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.218 4 G C 1.442 176.456 174.900 0.189 0.000 1.146 4 G CA 0.912 46.066 45.100 0.091 0.000 0.769 4 G HN 0.587 nan 8.290 nan 0.000 0.547 5 E N 0.376 120.639 120.200 0.106 0.000 2.147 5 E HA -0.256 4.093 4.350 -0.002 0.000 0.199 5 E C 2.207 178.903 176.600 0.160 0.000 1.005 5 E CA 1.447 57.924 56.400 0.128 0.000 0.810 5 E CB -0.226 29.488 29.700 0.023 0.000 0.736 5 E HN 0.662 nan 8.360 nan 0.000 0.460 6 E N 0.089 120.329 120.200 0.066 0.000 2.265 6 E HA -0.160 4.189 4.350 -0.002 0.000 0.196 6 E C 1.987 178.570 176.600 -0.028 0.000 0.996 6 E CA 0.537 56.947 56.400 0.017 0.000 0.832 6 E CB -0.025 29.660 29.700 -0.024 0.000 0.756 6 E HN 0.376 nan 8.360 nan 0.000 0.491 7 L N -0.268 120.905 121.223 -0.082 0.000 2.551 7 L HA -0.040 4.299 4.340 -0.002 0.000 0.228 7 L C 0.888 177.478 176.870 -0.467 0.000 1.153 7 L CA 0.397 55.020 54.840 -0.362 0.000 0.851 7 L CB 0.011 41.685 42.059 -0.641 0.000 0.959 7 L HN 0.145 nan 8.230 nan 0.000 0.451 8 F N -1.599 118.378 119.950 0.045 0.000 2.683 8 F HA 0.057 4.583 4.527 -0.002 0.000 0.306 8 F C 2.224 178.075 175.800 0.086 0.000 1.102 8 F CA 0.135 58.192 58.000 0.094 0.000 1.244 8 F CB -0.201 38.821 39.000 0.036 0.000 1.029 8 F HN -0.014 nan 8.300 nan 0.000 0.545 9 T N -2.554 112.092 114.554 0.153 0.000 3.007 9 T HA 0.206 4.554 4.350 -0.002 0.000 0.270 9 T C 1.193 175.955 174.700 0.104 0.000 1.107 9 T CA 0.858 63.021 62.100 0.105 0.000 1.118 9 T CB -0.239 68.663 68.868 0.057 0.000 0.889 9 T HN 0.204 nan 8.240 nan 0.000 0.506 10 G N 0.276 109.145 108.800 0.115 0.000 3.175 10 G HA2 0.569 4.527 3.960 -0.002 0.000 0.255 10 G HA3 0.569 4.527 3.960 -0.002 0.000 0.255 10 G C -1.172 173.828 174.900 0.166 0.000 1.352 10 G CA -0.783 44.390 45.100 0.121 0.000 1.037 10 G HN 0.197 nan 8.290 nan 0.000 0.556 11 V N 0.253 120.249 119.914 0.137 0.000 2.488 11 V HA 0.373 4.491 4.120 -0.002 0.000 0.277 11 V C -0.094 176.073 176.094 0.122 0.000 1.046 11 V CA -0.234 62.144 62.300 0.129 0.000 0.986 11 V CB 1.019 32.890 31.823 0.080 0.000 0.989 11 V HN 0.375 nan 8.190 nan 0.000 0.475 12 V N 8.001 128.011 119.914 0.162 0.000 2.448 12 V HA 0.417 4.536 4.120 -0.002 0.000 0.295 12 V C -2.198 173.942 176.094 0.076 0.000 1.025 12 V CA -1.885 60.526 62.300 0.184 0.000 0.859 12 V CB 2.135 34.203 31.823 0.408 0.000 0.988 12 V HN 0.736 nan 8.190 nan 0.000 0.431 13 P HA 0.394 nan 4.420 nan 0.000 0.275 13 P C -0.883 176.408 177.300 -0.015 0.000 1.228 13 P CA 0.013 63.105 63.100 -0.012 0.000 0.786 13 P CB 1.135 32.835 31.700 0.000 0.000 0.927 14 I N 2.502 123.024 120.570 -0.079 0.000 2.545 14 I HA 0.401 4.570 4.170 -0.002 0.000 0.292 14 I C -0.120 175.949 176.117 -0.081 0.000 1.040 14 I CA -0.941 60.317 61.300 -0.070 0.000 1.068 14 I CB 1.928 39.848 38.000 -0.133 0.000 1.251 14 I HN 0.074 nan 8.210 nan 0.000 0.424 15 L N 6.181 127.376 121.223 -0.046 0.000 2.365 15 L HA 0.680 5.019 4.340 -0.002 0.000 0.273 15 L C -0.991 175.877 176.870 -0.002 0.000 1.000 15 L CA -0.940 53.873 54.840 -0.045 0.000 0.819 15 L CB 2.263 44.306 42.059 -0.027 0.000 1.284 15 L HN 0.234 nan 8.230 nan 0.000 0.418 16 V N 2.199 122.116 119.914 0.004 0.000 2.540 16 V HA 0.508 4.626 4.120 -0.002 0.000 0.302 16 V C -0.621 175.530 176.094 0.094 0.000 1.035 16 V CA -0.629 61.730 62.300 0.098 0.000 0.873 16 V CB 2.116 34.068 31.823 0.216 0.000 0.992 16 V HN 0.631 nan 8.190 nan 0.000 0.428 17 E N 4.414 124.683 120.200 0.116 0.000 2.241 17 E HA 0.567 4.916 4.350 -0.002 0.000 0.263 17 E C -1.332 175.348 176.600 0.133 0.000 0.882 17 E CA -0.433 56.030 56.400 0.105 0.000 0.769 17 E CB 3.097 32.834 29.700 0.063 0.000 1.185 17 E HN 0.626 nan 8.360 nan 0.000 0.415 18 L N 2.298 123.615 121.223 0.156 0.000 2.408 18 L HA 0.536 4.875 4.340 -0.002 0.000 0.268 18 L C -1.329 175.549 176.870 0.012 0.000 0.986 18 L CA -0.560 54.360 54.840 0.132 0.000 0.820 18 L CB 1.766 44.002 42.059 0.296 0.000 1.303 18 L HN 0.225 nan 8.230 nan 0.000 0.411 19 D N 3.549 123.895 120.400 -0.089 0.000 2.391 19 D HA 0.656 5.294 4.640 -0.002 0.000 0.245 19 D C -0.461 175.603 176.300 -0.393 0.000 1.069 19 D CA -0.052 53.821 54.000 -0.211 0.000 0.831 19 D CB 2.275 42.997 40.800 -0.130 0.000 1.204 19 D HN 0.761 nan 8.370 nan 0.000 0.503 20 G N 0.480 108.795 108.800 -0.808 0.000 2.574 20 G HA2 0.500 4.459 3.960 -0.002 0.000 0.299 20 G HA3 0.500 4.459 3.960 -0.002 0.000 0.299 20 G C -1.518 172.919 174.900 -0.772 0.000 1.298 20 G CA -0.487 44.007 45.100 -1.010 0.000 0.952 20 G HN 0.295 nan 8.290 nan 0.000 0.477 21 D N 0.249 120.439 120.400 -0.349 0.000 2.478 21 D HA 0.365 5.003 4.640 -0.002 0.000 0.240 21 D C -1.287 175.044 176.300 0.051 0.000 1.364 21 D CA -0.249 53.702 54.000 -0.082 0.000 0.987 21 D CB 1.847 42.608 40.800 -0.065 0.000 1.328 21 D HN 0.183 nan 8.370 nan 0.000 0.584 22 V N 4.570 124.597 119.914 0.188 0.000 2.350 22 V HA 0.309 4.427 4.120 -0.002 0.000 0.285 22 V C 0.317 176.549 176.094 0.230 0.000 1.014 22 V CA -0.782 61.617 62.300 0.166 0.000 0.831 22 V CB 1.036 32.867 31.823 0.013 0.000 1.000 22 V HN 0.672 nan 8.190 nan 0.000 0.433 23 N N 4.201 123.046 118.700 0.240 0.000 2.721 23 N HA -0.218 4.520 4.740 -0.002 0.000 0.249 23 N C 1.190 176.779 175.510 0.132 0.000 1.072 23 N CA 1.765 54.952 53.050 0.227 0.000 0.710 23 N CB -1.003 37.660 38.487 0.293 0.000 0.993 23 N HN 1.422 nan 8.380 nan 0.000 0.547 24 G N -2.192 106.648 108.800 0.067 0.000 2.205 24 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.261 24 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.261 24 G C -0.168 174.662 174.900 -0.117 0.000 0.980 24 G CA 0.468 45.540 45.100 -0.047 0.000 0.632 24 G HN 0.698 nan 8.290 nan 0.000 0.533 25 H N 1.413 120.517 119.070 0.057 0.000 2.782 25 H HA 0.534 5.089 4.556 -0.002 0.000 0.285 25 H C 0.536 175.967 175.328 0.172 0.000 1.093 25 H CA 0.150 56.247 56.048 0.081 0.000 1.410 25 H CB 0.668 30.453 29.762 0.039 0.000 1.439 25 H HN 0.282 nan 8.280 nan 0.000 0.469 26 K N 3.905 124.419 120.400 0.189 0.000 2.143 26 K HA 0.450 4.768 4.320 -0.002 0.000 0.272 26 K C -0.859 175.885 176.600 0.240 0.000 1.001 26 K CA -0.618 55.740 56.287 0.117 0.000 0.915 26 K CB 1.201 33.709 32.500 0.013 0.000 1.047 26 K HN 0.472 nan 8.250 nan 0.000 0.458 27 F N -2.346 117.594 119.950 -0.017 0.000 2.713 27 F HA 0.590 5.116 4.527 -0.002 0.000 0.311 27 F C -1.126 174.674 175.800 -0.001 0.000 1.141 27 F CA -1.014 56.978 58.000 -0.015 0.000 0.939 27 F CB 1.339 40.310 39.000 -0.048 0.000 1.325 27 F HN 0.254 nan 8.300 nan 0.000 0.453 28 S N 0.631 116.434 115.700 0.171 0.000 2.549 28 S HA 0.855 5.324 4.470 -0.002 0.000 0.280 28 S C -1.524 173.223 174.600 0.244 0.000 1.109 28 S CA -0.753 57.507 58.200 0.100 0.000 0.905 28 S CB 2.212 65.447 63.200 0.059 0.000 1.081 28 S HN 0.656 nan 8.310 nan 0.000 0.477 29 V N 1.842 121.905 119.914 0.249 0.000 2.709 29 V HA 0.654 4.773 4.120 -0.002 0.000 0.308 29 V C -0.637 175.582 176.094 0.207 0.000 1.062 29 V CA -0.595 61.889 62.300 0.307 0.000 0.901 29 V CB 2.261 34.355 31.823 0.452 0.000 1.003 29 V HN 0.856 nan 8.190 nan 0.000 0.425 30 S N 1.985 117.789 115.700 0.173 0.000 2.502 30 S HA 0.848 5.316 4.470 -0.002 0.000 0.304 30 S C 0.096 174.714 174.600 0.030 0.000 1.097 30 S CA -0.488 57.765 58.200 0.087 0.000 1.045 30 S CB 1.847 65.078 63.200 0.053 0.000 1.019 30 S HN 1.146 nan 8.310 nan 0.000 0.481 31 G N 1.530 110.289 108.800 -0.068 0.000 2.519 31 G HA2 0.729 4.688 3.960 -0.002 0.000 0.307 31 G HA3 0.729 4.688 3.960 -0.002 0.000 0.307 31 G C -1.498 173.195 174.900 -0.344 0.000 1.266 31 G CA -0.660 44.206 45.100 -0.391 0.000 0.970 31 G HN 0.582 nan 8.290 nan 0.000 0.481 32 E N -0.611 119.333 120.200 -0.426 0.000 2.356 32 E HA 0.688 5.036 4.350 -0.002 0.000 0.275 32 E C -0.054 176.357 176.600 -0.315 0.000 0.904 32 E CA -0.716 55.515 56.400 -0.281 0.000 0.757 32 E CB 2.713 32.300 29.700 -0.188 0.000 1.232 32 E HN 0.933 nan 8.360 nan 0.000 0.442 33 G N 1.373 110.030 108.800 -0.238 0.000 2.392 33 G HA2 0.346 4.305 3.960 -0.002 0.000 0.260 33 G HA3 0.346 4.305 3.960 -0.002 0.000 0.260 33 G C -1.660 173.123 174.900 -0.195 0.000 1.226 33 G CA -0.581 44.385 45.100 -0.225 0.000 0.913 33 G HN 0.583 nan 8.290 nan 0.000 0.483 34 E N -1.390 118.676 120.200 -0.224 0.000 2.412 34 E HA 0.623 4.972 4.350 -0.002 0.000 0.279 34 E C -0.583 175.791 176.600 -0.376 0.000 0.984 34 E CA -0.909 55.347 56.400 -0.239 0.000 0.788 34 E CB 1.858 31.478 29.700 -0.134 0.000 1.277 34 E HN 1.244 nan 8.360 nan 0.000 0.455 35 G N 0.409 108.888 108.800 -0.535 0.000 2.524 35 G HA2 0.476 4.435 3.960 -0.002 0.000 0.310 35 G HA3 0.476 4.435 3.960 -0.002 0.000 0.310 35 G C -1.558 173.271 174.900 -0.119 0.000 1.279 35 G CA -0.473 44.175 45.100 -0.753 0.000 0.974 35 G HN 0.425 nan 8.290 nan 0.000 0.484 36 D N 1.301 121.760 120.400 0.099 0.000 2.378 36 D HA 0.441 5.079 4.640 -0.002 0.000 0.265 36 D C 1.173 177.672 176.300 0.332 0.000 1.229 36 D CA -0.147 54.021 54.000 0.280 0.000 0.914 36 D CB 1.309 42.286 40.800 0.294 0.000 1.140 36 D HN 0.371 nan 8.370 nan 0.000 0.516 37 A N 1.998 125.079 122.820 0.436 0.000 2.070 37 A HA -0.125 4.194 4.320 -0.002 0.000 0.220 37 A C 1.993 179.645 177.584 0.113 0.000 1.159 37 A CA 1.453 53.674 52.037 0.307 0.000 0.656 37 A CB -0.289 18.876 19.000 0.274 0.000 0.800 37 A HN 0.507 nan 8.150 nan 0.000 0.453 38 T N -1.214 113.335 114.554 -0.009 0.000 2.803 38 T HA -0.159 4.190 4.350 -0.002 0.000 0.269 38 T C 0.834 175.210 174.700 -0.540 0.000 1.052 38 T CA 1.794 63.694 62.100 -0.334 0.000 1.136 38 T CB -0.381 68.141 68.868 -0.576 0.000 0.864 38 T HN 0.690 nan 8.240 nan 0.000 0.467 39 Y N -0.444 119.952 120.300 0.161 0.000 2.612 39 Y HA 0.468 5.017 4.550 -0.002 0.000 0.250 39 Y C 1.614 177.652 175.900 0.230 0.000 1.175 39 Y CA -0.818 57.388 58.100 0.176 0.000 1.205 39 Y CB -0.042 38.533 38.460 0.192 0.000 1.201 39 Y HN 0.184 nan 8.280 nan 0.000 0.532 40 G N 1.458 110.404 108.800 0.245 0.000 2.283 40 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.280 40 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.280 40 G C 0.209 175.223 174.900 0.191 0.000 1.029 40 G CA 0.587 45.817 45.100 0.217 0.000 0.840 40 G HN 0.385 nan 8.290 nan 0.000 0.505 41 K N -0.267 120.228 120.400 0.159 0.000 2.185 41 K HA 0.730 5.049 4.320 -0.002 0.000 0.269 41 K C -0.099 176.384 176.600 -0.196 0.000 0.987 41 K CA -0.904 55.306 56.287 -0.129 0.000 0.865 41 K CB 0.608 33.119 32.500 0.019 0.000 1.090 41 K HN 0.158 nan 8.250 nan 0.000 0.450 42 L N 3.364 124.385 121.223 -0.337 0.000 2.385 42 L HA 0.444 4.782 4.340 -0.002 0.000 0.273 42 L C -0.678 176.033 176.870 -0.266 0.000 0.990 42 L CA -0.818 53.853 54.840 -0.281 0.000 0.821 42 L CB 2.295 44.244 42.059 -0.183 0.000 1.279 42 L HN 0.784 nan 8.230 nan 0.000 0.412 43 T N 1.417 115.835 114.554 -0.227 0.000 2.890 43 T HA 0.814 5.163 4.350 -0.002 0.000 0.295 43 T C -0.761 173.823 174.700 -0.194 0.000 0.993 43 T CA -0.618 61.375 62.100 -0.178 0.000 0.979 43 T CB 1.326 70.106 68.868 -0.148 0.000 0.967 43 T HN 0.274 nan 8.240 nan 0.000 0.441 44 L N 1.601 122.711 121.223 -0.189 0.000 2.424 44 L HA 0.697 5.036 4.340 -0.002 0.000 0.258 44 L C -0.611 176.026 176.870 -0.388 0.000 0.995 44 L CA -0.925 53.703 54.840 -0.354 0.000 0.821 44 L CB 2.763 44.518 42.059 -0.506 0.000 1.383 44 L HN 0.679 nan 8.230 nan 0.000 0.410 45 K N 1.331 121.411 120.400 -0.534 0.000 2.426 45 K HA 0.675 4.993 4.320 -0.002 0.000 0.254 45 K C -1.825 174.424 176.600 -0.585 0.000 0.936 45 K CA -0.380 55.678 56.287 -0.382 0.000 0.801 45 K CB 1.088 33.466 32.500 -0.203 0.000 1.139 45 K HN 0.349 nan 8.250 nan 0.000 0.424 46 F N 4.464 124.300 119.950 -0.191 0.000 2.480 46 F HA 0.533 5.059 4.527 -0.002 0.000 0.329 46 F C 0.069 175.812 175.800 -0.095 0.000 1.091 46 F CA -0.845 57.035 58.000 -0.199 0.000 0.972 46 F CB 1.439 40.253 39.000 -0.309 0.000 1.150 46 F HN 0.209 nan 8.300 nan 0.000 0.467 47 I N 2.373 123.089 120.570 0.243 0.000 2.498 47 I HA 0.232 4.400 4.170 -0.002 0.000 0.290 47 I C -0.936 175.433 176.117 0.421 0.000 1.032 47 I CA -0.773 60.700 61.300 0.289 0.000 1.073 47 I CB 1.885 39.968 38.000 0.139 0.000 1.251 47 I HN 0.591 nan 8.210 nan 0.000 0.426 48 C N 5.373 124.988 119.300 0.526 0.000 2.442 48 C HA 0.211 4.669 4.460 -0.002 0.000 0.362 48 C C 1.811 176.945 174.990 0.240 0.000 1.242 48 C CA -0.063 59.180 59.018 0.376 0.000 1.741 48 C CB -0.600 27.307 27.740 0.279 0.000 2.378 48 C HN 0.969 nan 8.230 nan 0.000 0.549 49 T N 0.863 115.534 114.554 0.194 0.000 3.100 49 T HA -0.048 4.301 4.350 -0.002 0.000 0.253 49 T C 1.193 175.959 174.700 0.109 0.000 1.118 49 T CA 1.185 63.364 62.100 0.131 0.000 1.058 49 T CB -0.360 68.571 68.868 0.105 0.000 0.953 49 T HN 0.843 nan 8.240 nan 0.000 0.515 50 T N -2.309 112.321 114.554 0.126 0.000 3.069 50 T HA 0.621 4.970 4.350 -0.002 0.000 0.252 50 T C 1.291 176.045 174.700 0.091 0.000 1.053 50 T CA 0.162 62.324 62.100 0.104 0.000 0.964 50 T CB 0.236 69.179 68.868 0.125 0.000 1.005 50 T HN 0.817 nan 8.240 nan 0.000 0.532 51 G N 1.605 110.461 108.800 0.095 0.000 2.253 51 G HA2 0.002 3.960 3.960 -0.002 0.000 0.190 51 G HA3 0.002 3.960 3.960 -0.002 0.000 0.190 51 G C -1.523 173.416 174.900 0.066 0.000 1.274 51 G CA -0.990 44.154 45.100 0.072 0.000 1.275 51 G HN 0.423 nan 8.290 nan 0.000 0.518 52 K N 0.419 120.834 120.400 0.025 0.000 2.249 52 K HA 0.527 4.846 4.320 -0.002 0.000 0.280 52 K C -0.303 176.235 176.600 -0.104 0.000 1.033 52 K CA -0.555 55.718 56.287 -0.022 0.000 0.946 52 K CB 1.967 34.438 32.500 -0.049 0.000 1.005 52 K HN 0.396 nan 8.250 nan 0.000 0.469 53 L N 6.220 127.318 121.223 -0.208 0.000 2.410 53 L HA 0.086 4.425 4.340 -0.002 0.000 0.273 53 L C -1.540 175.076 176.870 -0.422 0.000 1.144 53 L CA -1.148 53.395 54.840 -0.495 0.000 0.863 53 L CB 0.638 42.172 42.059 -0.875 0.000 1.140 53 L HN 0.555 nan 8.230 nan 0.000 0.463 54 P HA -0.000 nan 4.420 nan 0.000 0.245 54 P C -0.356 176.613 177.300 -0.551 0.000 1.212 54 P CA 0.486 63.337 63.100 -0.416 0.000 0.774 54 P CB 0.102 31.562 31.700 -0.399 0.000 0.999 55 V N -5.118 114.409 119.914 -0.644 0.000 3.102 55 V HA 0.709 4.828 4.120 -0.002 0.000 0.312 55 V C -3.245 172.564 176.094 -0.475 0.000 1.135 55 V CA -3.346 58.550 62.300 -0.673 0.000 1.022 55 V CB 1.460 32.922 31.823 -0.602 0.000 1.056 55 V HN -0.349 nan 8.190 nan 0.000 0.436 56 P HA 0.246 nan 4.420 nan 0.000 0.276 56 P C -0.145 177.096 177.300 -0.099 0.000 1.230 56 P CA 0.148 63.176 63.100 -0.120 0.000 0.776 56 P CB 0.471 32.117 31.700 -0.091 0.000 0.888 57 W N 4.501 125.838 121.300 0.062 0.000 2.305 57 W HA -0.169 4.490 4.660 -0.002 0.000 0.308 57 W C -0.664 175.884 176.519 0.048 0.000 1.226 57 W CA 1.595 59.000 57.345 0.100 0.000 1.253 57 W CB -2.458 27.155 29.460 0.256 0.000 1.146 57 W HN 0.547 nan 8.180 nan 0.000 0.507 58 P HA -0.189 nan 4.420 nan 0.000 0.219 58 P C 1.590 178.973 177.300 0.138 0.000 1.146 58 P CA 2.735 65.935 63.100 0.167 0.000 0.808 58 P CB -0.565 31.218 31.700 0.138 0.000 0.779 59 T N -3.752 110.782 114.554 -0.034 0.000 3.051 59 T HA -0.022 4.327 4.350 -0.002 0.000 0.269 59 T C 1.428 176.271 174.700 0.239 0.000 1.127 59 T CA 0.836 62.983 62.100 0.077 0.000 1.107 59 T CB -0.942 67.910 68.868 -0.027 0.000 0.898 59 T HN 0.085 nan 8.240 nan 0.000 0.517 60 L N 0.148 121.368 121.223 -0.004 0.000 2.616 60 L HA 0.268 4.607 4.340 -0.002 0.000 0.229 60 L C 2.430 178.992 176.870 -0.513 0.000 1.110 60 L CA -0.150 54.465 54.840 -0.374 0.000 0.884 60 L CB -0.027 41.560 42.059 -0.787 0.000 1.115 60 L HN 0.099 nan 8.230 nan 0.000 0.481 61 V N 0.621 120.487 119.914 -0.081 0.000 2.282 61 V HA -0.330 3.788 4.120 -0.002 0.000 0.249 61 V C 2.804 178.945 176.094 0.079 0.000 1.057 61 V CA 2.778 65.107 62.300 0.048 0.000 1.032 61 V CB -0.975 30.935 31.823 0.145 0.000 0.645 61 V HN 0.684 nan 8.190 nan 0.000 0.447 62 T N -3.242 111.397 114.554 0.142 0.000 2.881 62 T HA -0.196 4.153 4.350 -0.002 0.000 0.270 62 T C 1.708 176.522 174.700 0.190 0.000 1.068 62 T CA 1.944 64.165 62.100 0.201 0.000 1.131 62 T CB -0.592 68.481 68.868 0.342 0.000 0.871 62 T HN 0.470 nan 8.240 nan 0.000 0.479 63 T N 1.335 115.934 114.554 0.076 0.000 2.812 63 T HA 0.218 4.566 4.350 -0.002 0.000 0.264 63 T C 0.474 175.255 174.700 0.134 0.000 1.042 63 T CA 0.378 62.506 62.100 0.047 0.000 1.140 63 T CB -0.356 68.450 68.868 -0.105 0.000 0.870 63 T HN 0.293 nan 8.240 nan 0.000 0.445 69 Q N 0.516 120.255 119.800 -0.102 0.000 2.541 69 Q HA -0.069 4.270 4.340 -0.002 0.000 0.215 69 Q C 2.045 177.717 176.000 -0.546 0.000 0.977 69 Q CA 1.656 57.143 55.803 -0.528 0.000 0.934 69 Q CB -0.042 27.963 28.738 -1.222 0.000 0.988 69 Q HN 1.130 nan 8.270 nan 0.000 0.521 70 C N -1.538 117.594 119.300 -0.280 0.000 2.449 70 C HA 0.004 4.463 4.460 -0.002 0.000 0.283 70 C C 1.584 176.142 174.990 -0.720 0.000 1.453 70 C CA -0.287 58.465 59.018 -0.443 0.000 1.779 70 C CB -1.300 26.120 27.740 -0.534 0.000 1.779 70 C HN 0.258 nan 8.230 nan 0.000 0.546 71 F N 2.062 121.924 119.950 -0.147 0.000 2.765 71 F HA 0.220 4.746 4.527 -0.002 0.000 0.302 71 F C 1.513 177.301 175.800 -0.019 0.000 1.111 71 F CA -0.065 57.910 58.000 -0.041 0.000 1.359 71 F CB -0.455 38.571 39.000 0.044 0.000 1.097 71 F HN 0.034 nan 8.300 nan 0.000 0.577 72 S N 0.866 116.608 115.700 0.071 0.000 2.572 72 S HA 0.115 4.584 4.470 -0.002 0.000 0.279 72 S C 0.482 175.154 174.600 0.119 0.000 1.341 72 S CA -0.608 57.634 58.200 0.070 0.000 1.043 72 S CB 0.627 63.845 63.200 0.030 0.000 0.887 72 S HN 0.262 nan 8.310 nan 0.000 0.516 73 R N 1.980 122.515 120.500 0.058 0.000 2.248 73 R HA 0.168 4.507 4.340 -0.002 0.000 0.328 73 R C -1.560 174.724 176.300 -0.026 0.000 1.067 73 R CA -0.155 55.977 56.100 0.055 0.000 0.924 73 R CB 0.095 30.420 30.300 0.041 0.000 1.013 73 R HN 0.572 nan 8.270 nan 0.000 0.454 74 Y N 6.152 126.431 120.300 -0.035 0.000 2.341 74 Y HA 0.297 4.846 4.550 -0.002 0.000 0.340 74 Y C -1.693 174.158 175.900 -0.081 0.000 0.997 74 Y CA -2.263 55.797 58.100 -0.066 0.000 1.149 74 Y CB 1.318 39.738 38.460 -0.066 0.000 1.171 74 Y HN 0.608 nan 8.280 nan 0.000 0.494 75 P HA -0.063 nan 4.420 nan 0.000 0.267 75 P C 0.502 177.793 177.300 -0.015 0.000 1.200 75 P CA 0.270 63.358 63.100 -0.020 0.000 0.772 75 P CB 0.841 32.514 31.700 -0.045 0.000 0.855 76 D N 1.254 121.688 120.400 0.056 0.000 2.149 76 D HA -0.278 4.361 4.640 -0.002 0.000 0.194 76 D C 1.555 177.886 176.300 0.052 0.000 1.001 76 D CA 1.390 55.422 54.000 0.054 0.000 0.849 76 D CB -0.180 40.662 40.800 0.070 0.000 0.939 76 D HN 0.579 nan 8.370 nan 0.000 0.449 77 H N -0.487 118.603 119.070 0.033 0.000 2.545 77 H HA -0.019 4.536 4.556 -0.002 0.000 0.282 77 H C 1.256 176.630 175.328 0.077 0.000 1.020 77 H CA 0.718 56.790 56.048 0.039 0.000 1.243 77 H CB -0.359 29.421 29.762 0.030 0.000 1.377 77 H HN 0.342 nan 8.280 nan 0.000 0.581 78 M N 1.362 120.726 119.600 -0.393 0.000 2.356 78 M HA 0.093 4.572 4.480 -0.002 0.000 0.262 78 M C 1.919 178.241 176.300 0.036 0.000 1.097 78 M CA -0.107 55.115 55.300 -0.129 0.000 0.991 78 M CB 0.500 32.949 32.600 -0.252 0.000 1.450 78 M HN 0.205 nan 8.290 nan 0.000 0.495 79 K N 1.528 121.908 120.400 -0.035 0.000 2.113 79 K HA -0.197 4.121 4.320 -0.002 0.000 0.208 79 K C 1.638 178.124 176.600 -0.190 0.000 1.047 79 K CA 1.683 57.922 56.287 -0.080 0.000 0.928 79 K CB -0.645 31.820 32.500 -0.059 0.000 0.716 79 K HN 0.478 nan 8.250 nan 0.000 0.446 80 R N 0.411 120.754 120.500 -0.261 0.000 2.328 80 R HA -0.034 4.305 4.340 -0.002 0.000 0.207 80 R C 0.745 176.721 176.300 -0.540 0.000 1.056 80 R CA 1.013 56.880 56.100 -0.388 0.000 1.016 80 R CB -0.359 29.691 30.300 -0.417 0.000 0.872 80 R HN 0.409 nan 8.270 nan 0.000 0.471 81 H N -0.046 118.927 119.070 -0.163 0.000 2.594 81 H HA 0.115 4.669 4.556 -0.002 0.000 0.279 81 H C -0.388 174.761 175.328 -0.298 0.000 1.042 81 H CA -0.327 55.617 56.048 -0.174 0.000 1.177 81 H CB 0.375 29.989 29.762 -0.246 0.000 1.524 81 H HN 0.170 nan 8.280 nan 0.000 0.537 82 D N 1.021 121.126 120.400 -0.491 0.000 2.517 82 D HA -0.055 4.584 4.640 -0.002 0.000 0.220 82 D C 1.056 177.111 176.300 -0.409 0.000 1.158 82 D CA -0.453 53.041 54.000 -0.842 0.000 0.992 82 D CB -0.450 39.741 40.800 -1.015 0.000 1.058 82 D HN 0.093 nan 8.370 nan 0.000 0.516 83 F N 3.204 122.871 119.950 -0.471 0.000 2.102 83 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 83 F C 1.261 176.818 175.800 -0.405 0.000 1.105 83 F CA 1.456 59.180 58.000 -0.460 0.000 1.239 83 F CB -0.213 38.413 39.000 -0.622 0.000 0.991 83 F HN 0.201 nan 8.300 nan 0.000 0.474 84 F N 1.157 121.015 119.950 -0.153 0.000 2.065 84 F HA -0.216 4.310 4.527 -0.002 0.000 0.298 84 F C 2.404 178.094 175.800 -0.184 0.000 1.112 84 F CA 2.008 59.907 58.000 -0.168 0.000 1.212 84 F CB -1.190 37.791 39.000 -0.031 0.000 0.975 84 F HN -0.119 nan 8.300 nan 0.000 0.476 85 K N 0.171 120.497 120.400 -0.123 0.000 2.155 85 K HA -0.097 4.222 4.320 -0.002 0.000 0.203 85 K C 2.260 178.820 176.600 -0.066 0.000 1.052 85 K CA 1.361 57.553 56.287 -0.158 0.000 0.948 85 K CB -0.412 31.923 32.500 -0.275 0.000 0.728 85 K HN 0.335 nan 8.250 nan 0.000 0.448 86 S N 0.961 116.538 115.700 -0.205 0.000 2.419 86 S HA -0.093 4.376 4.470 -0.002 0.000 0.233 86 S C 2.093 176.578 174.600 -0.192 0.000 1.016 86 S CA 0.956 59.037 58.200 -0.198 0.000 0.974 86 S CB -0.142 62.906 63.200 -0.254 0.000 0.786 86 S HN 0.269 nan 8.310 nan 0.000 0.492 87 A N 1.041 123.700 122.820 -0.267 0.000 2.206 87 A HA 0.384 4.703 4.320 -0.002 0.000 0.211 87 A C 1.037 178.636 177.584 0.025 0.000 1.158 87 A CA 0.201 52.142 52.037 -0.161 0.000 0.761 87 A CB -0.351 18.534 19.000 -0.192 0.000 0.801 87 A HN 0.494 nan 8.150 nan 0.000 0.473 88 M N -0.016 119.644 119.600 0.099 0.000 2.247 88 M HA 0.216 4.695 4.480 -0.002 0.000 0.326 88 M C -1.669 174.689 176.300 0.098 0.000 1.134 88 M CA -2.473 52.949 55.300 0.204 0.000 1.136 88 M CB 0.180 33.052 32.600 0.454 0.000 1.454 88 M HN -0.040 nan 8.290 nan 0.000 0.467 89 P HA -0.023 nan 4.420 nan 0.000 0.236 89 P C 0.414 177.817 177.300 0.171 0.000 1.177 89 P CA 0.972 64.178 63.100 0.177 0.000 0.773 89 P CB 0.281 31.971 31.700 -0.017 0.000 0.878 90 E N 0.586 120.841 120.200 0.092 0.000 2.118 90 E HA 0.094 4.442 4.350 -0.002 0.000 0.195 90 E C 1.457 178.098 176.600 0.068 0.000 0.992 90 E CA 1.369 57.811 56.400 0.070 0.000 0.804 90 E CB -0.910 28.820 29.700 0.050 0.000 0.741 90 E HN 0.362 nan 8.360 nan 0.000 0.458 91 G N -0.676 108.168 108.800 0.073 0.000 2.660 91 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.247 91 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.247 91 G C -1.004 173.960 174.900 0.106 0.000 1.328 91 G CA -0.489 44.616 45.100 0.009 0.000 0.884 91 G HN 0.306 nan 8.290 nan 0.000 0.531 92 Y N -3.267 117.106 120.300 0.121 0.000 2.588 92 Y HA 0.767 5.316 4.550 -0.002 0.000 0.343 92 Y C -0.166 175.838 175.900 0.173 0.000 1.065 92 Y CA -1.597 56.608 58.100 0.175 0.000 1.038 92 Y CB 1.092 39.729 38.460 0.296 0.000 1.297 92 Y HN 0.740 nan 8.280 nan 0.000 0.467 93 V N 2.616 122.779 119.914 0.417 0.000 2.439 93 V HA 0.372 4.490 4.120 -0.002 0.000 0.282 93 V C -0.515 175.810 176.094 0.385 0.000 1.039 93 V CA -0.466 62.014 62.300 0.299 0.000 0.913 93 V CB 1.268 33.206 31.823 0.193 0.000 0.983 93 V HN 0.840 nan 8.190 nan 0.000 0.460 94 Q N 3.724 123.731 119.800 0.344 0.000 2.325 94 Q HA 0.498 4.837 4.340 -0.002 0.000 0.270 94 Q C -0.987 175.134 176.000 0.202 0.000 1.020 94 Q CA -0.484 55.509 55.803 0.317 0.000 0.785 94 Q CB 1.623 30.608 28.738 0.413 0.000 1.259 94 Q HN 0.809 nan 8.270 nan 0.000 0.452 95 E N 3.328 123.621 120.200 0.155 0.000 2.238 95 E HA 0.586 4.935 4.350 -0.002 0.000 0.267 95 E C -0.999 175.660 176.600 0.099 0.000 0.887 95 E CA -0.850 55.616 56.400 0.110 0.000 0.769 95 E CB 2.172 31.922 29.700 0.084 0.000 1.187 95 E HN 0.435 nan 8.360 nan 0.000 0.416 96 R N 0.874 121.416 120.500 0.069 0.000 2.774 96 R HA 0.526 4.864 4.340 -0.002 0.000 0.272 96 R C -1.126 175.155 176.300 -0.032 0.000 1.000 96 R CA -0.841 55.281 56.100 0.037 0.000 0.906 96 R CB 2.496 32.813 30.300 0.028 0.000 1.227 96 R HN 0.399 nan 8.270 nan 0.000 0.468 97 T N 2.212 116.717 114.554 -0.082 0.000 2.812 97 T HA 0.531 4.879 4.350 -0.002 0.000 0.282 97 T C -0.266 174.205 174.700 -0.383 0.000 0.990 97 T CA -0.497 61.442 62.100 -0.269 0.000 0.960 97 T CB 1.057 69.706 68.868 -0.365 0.000 0.948 97 T HN 0.310 nan 8.240 nan 0.000 0.438 98 I N 3.485 123.742 120.570 -0.522 0.000 2.382 98 I HA 0.395 4.563 4.170 -0.002 0.000 0.285 98 I C -0.973 174.728 176.117 -0.692 0.000 1.007 98 I CA -0.722 60.168 61.300 -0.683 0.000 1.142 98 I CB 1.074 38.596 38.000 -0.797 0.000 1.289 98 I HN 0.552 nan 8.210 nan 0.000 0.453 99 F N 6.058 125.782 119.950 -0.376 0.000 2.371 99 F HA 0.390 4.916 4.527 -0.002 0.000 0.363 99 F C -0.028 175.550 175.800 -0.370 0.000 1.122 99 F CA -0.425 57.416 58.000 -0.266 0.000 1.129 99 F CB 0.490 39.416 39.000 -0.123 0.000 1.173 99 F HN 0.236 nan 8.300 nan 0.000 0.489 100 F N 3.248 123.186 119.950 -0.019 0.000 2.444 100 F HA 0.208 4.734 4.527 -0.002 0.000 0.360 100 F C 0.764 176.567 175.800 0.005 0.000 1.106 100 F CA -0.745 57.251 58.000 -0.008 0.000 1.170 100 F CB 0.656 39.643 39.000 -0.023 0.000 1.113 100 F HN 0.346 nan 8.300 nan 0.000 0.521 101 K N 4.018 124.504 120.400 0.142 0.000 2.484 101 K HA -0.087 4.232 4.320 -0.002 0.000 0.280 101 K C 0.157 176.805 176.600 0.081 0.000 1.013 101 K CA 0.361 56.699 56.287 0.084 0.000 1.029 101 K CB 0.178 32.715 32.500 0.062 0.000 0.902 101 K HN 0.718 nan 8.250 nan 0.000 0.481 102 D N 1.814 122.237 120.400 0.038 0.000 2.911 102 D HA -0.216 4.423 4.640 -0.002 0.000 0.227 102 D C -0.392 175.916 176.300 0.012 0.000 1.164 102 D CA 1.361 55.373 54.000 0.020 0.000 0.782 102 D CB -0.472 40.343 40.800 0.025 0.000 1.094 102 D HN 0.703 nan 8.370 nan 0.000 0.425 103 D N -2.066 118.333 120.400 -0.002 0.000 3.236 103 D HA 0.528 5.166 4.640 -0.002 0.000 0.325 103 D C 0.647 176.780 176.300 -0.278 0.000 1.352 103 D CA 0.273 54.224 54.000 -0.082 0.000 0.979 103 D CB 0.566 41.374 40.800 0.013 0.000 1.410 103 D HN 0.010 nan 8.370 nan 0.000 0.588 104 G N -0.804 107.493 108.800 -0.838 0.000 2.508 104 G HA2 0.502 4.460 3.960 -0.002 0.000 0.278 104 G HA3 0.502 4.460 3.960 -0.002 0.000 0.278 104 G C -0.519 173.869 174.900 -0.853 0.000 1.389 104 G CA -0.255 44.047 45.100 -1.331 0.000 1.050 104 G HN 0.666 nan 8.290 nan 0.000 0.522 105 N N -2.924 115.423 118.700 -0.588 0.000 2.284 105 N HA 0.482 5.221 4.740 -0.002 0.000 0.289 105 N C -1.881 173.791 175.510 0.271 0.000 1.179 105 N CA -0.829 52.148 53.050 -0.121 0.000 0.774 105 N CB 1.662 39.947 38.487 -0.336 0.000 1.548 105 N HN 0.325 nan 8.380 nan 0.000 0.473 106 Y N 0.074 120.478 120.300 0.173 0.000 2.387 106 Y HA 0.518 5.066 4.550 -0.002 0.000 0.336 106 Y C 0.007 175.866 175.900 -0.069 0.000 1.067 106 Y CA -1.030 57.149 58.100 0.133 0.000 1.114 106 Y CB 1.656 40.214 38.460 0.164 0.000 1.208 106 Y HN 0.424 nan 8.280 nan 0.000 0.458 107 K N 1.770 122.240 120.400 0.116 0.000 2.376 107 K HA 0.577 4.895 4.320 -0.002 0.000 0.257 107 K C -0.754 175.858 176.600 0.021 0.000 0.939 107 K CA -0.673 55.621 56.287 0.012 0.000 0.809 107 K CB 1.786 34.280 32.500 -0.011 0.000 1.121 107 K HN 0.774 nan 8.250 nan 0.000 0.425 108 T N -0.052 114.514 114.554 0.020 0.000 2.876 108 T HA 0.517 4.865 4.350 -0.002 0.000 0.289 108 T C -0.658 174.069 174.700 0.044 0.000 1.014 108 T CA -1.013 61.101 62.100 0.024 0.000 0.986 108 T CB 1.907 70.797 68.868 0.037 0.000 1.021 108 T HN 0.547 nan 8.240 nan 0.000 0.458 109 R N 1.225 121.752 120.500 0.045 0.000 2.532 109 R HA 0.733 5.072 4.340 -0.002 0.000 0.297 109 R C -1.468 174.877 176.300 0.075 0.000 0.984 109 R CA -0.605 55.533 56.100 0.064 0.000 0.884 109 R CB 1.534 31.863 30.300 0.048 0.000 1.182 109 R HN 1.023 nan 8.270 nan 0.000 0.442 110 A N 3.476 126.361 122.820 0.108 0.000 2.498 110 A HA 0.543 4.861 4.320 -0.002 0.000 0.298 110 A C -1.372 176.280 177.584 0.114 0.000 1.075 110 A CA -0.739 51.365 52.037 0.112 0.000 0.714 110 A CB 1.909 20.996 19.000 0.144 0.000 1.299 110 A HN 0.762 nan 8.150 nan 0.000 0.407 111 E N 0.468 120.712 120.200 0.073 0.000 2.199 111 E HA 0.522 4.870 4.350 -0.002 0.000 0.265 111 E C -1.508 175.071 176.600 -0.034 0.000 0.882 111 E CA -0.627 55.795 56.400 0.036 0.000 0.759 111 E CB 2.303 32.023 29.700 0.033 0.000 1.148 111 E HN 0.356 nan 8.360 nan 0.000 0.412 112 V N 4.679 124.487 119.914 -0.177 0.000 2.378 112 V HA 0.452 4.571 4.120 -0.002 0.000 0.288 112 V C -0.198 175.697 176.094 -0.333 0.000 1.016 112 V CA -0.491 61.622 62.300 -0.311 0.000 0.840 112 V CB 0.877 32.329 31.823 -0.618 0.000 0.994 112 V HN 0.675 nan 8.190 nan 0.000 0.431 113 K N 3.389 123.668 120.400 -0.200 0.000 2.617 113 K HA 0.596 4.915 4.320 -0.002 0.000 0.293 113 K C -1.650 174.875 176.600 -0.125 0.000 1.034 113 K CA -0.940 55.281 56.287 -0.110 0.000 0.884 113 K CB 1.458 33.947 32.500 -0.019 0.000 1.541 113 K HN 0.195 nan 8.250 nan 0.000 0.409 114 F N 1.272 121.211 119.950 -0.018 0.000 2.384 114 F HA 0.285 4.810 4.527 -0.002 0.000 0.338 114 F C 0.243 176.035 175.800 -0.013 0.000 1.103 114 F CA -0.019 57.971 58.000 -0.017 0.000 1.157 114 F CB 1.305 40.279 39.000 -0.043 0.000 1.167 114 F HN 0.315 nan 8.300 nan 0.000 0.529 115 E N 2.668 122.966 120.200 0.164 0.000 2.207 115 E HA 0.399 4.748 4.350 -0.002 0.000 0.250 115 E C 0.586 177.258 176.600 0.119 0.000 0.890 115 E CA -0.024 56.437 56.400 0.101 0.000 0.749 115 E CB 1.195 30.925 29.700 0.051 0.000 1.193 115 E HN 0.813 nan 8.360 nan 0.000 0.423 116 G N 4.410 113.271 108.800 0.102 0.000 2.531 116 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.274 116 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.274 116 G C 0.270 175.241 174.900 0.119 0.000 1.159 116 G CA 0.192 45.336 45.100 0.072 0.000 0.969 116 G HN 0.530 nan 8.290 nan 0.000 0.554 117 D N 1.388 121.852 120.400 0.107 0.000 2.342 117 D HA 0.247 4.886 4.640 -0.002 0.000 0.221 117 D C 0.656 177.133 176.300 0.294 0.000 1.101 117 D CA 0.890 54.976 54.000 0.143 0.000 0.837 117 D CB 0.238 41.065 40.800 0.046 0.000 0.938 117 D HN 0.313 nan 8.370 nan 0.000 0.508 118 T N 1.636 116.341 114.554 0.252 0.000 2.794 118 T HA 0.223 4.572 4.350 -0.002 0.000 0.280 118 T C -0.027 174.646 174.700 -0.045 0.000 0.987 118 T CA -0.607 61.565 62.100 0.120 0.000 0.993 118 T CB 2.131 71.029 68.868 0.051 0.000 0.939 118 T HN -0.060 nan 8.240 nan 0.000 0.449 119 L N 5.364 126.452 121.223 -0.225 0.000 2.281 119 L HA 0.521 4.859 4.340 -0.002 0.000 0.285 119 L C -0.891 175.884 176.870 -0.158 0.000 1.074 119 L CA -0.191 54.361 54.840 -0.480 0.000 0.817 119 L CB 0.549 42.408 42.059 -0.334 0.000 1.168 119 L HN 0.397 nan 8.230 nan 0.000 0.434 120 V N 5.297 125.118 119.914 -0.155 0.000 2.495 120 V HA 0.393 4.511 4.120 -0.002 0.000 0.298 120 V C -0.126 175.949 176.094 -0.032 0.000 1.031 120 V CA -0.865 61.402 62.300 -0.054 0.000 0.871 120 V CB 1.924 33.727 31.823 -0.033 0.000 0.988 120 V HN 0.788 nan 8.190 nan 0.000 0.432 121 N N 4.070 122.787 118.700 0.030 0.000 2.518 121 N HA 0.370 5.109 4.740 -0.002 0.000 0.254 121 N C -0.629 174.935 175.510 0.090 0.000 0.979 121 N CA -0.470 52.621 53.050 0.068 0.000 0.930 121 N CB 0.947 39.518 38.487 0.141 0.000 1.152 121 N HN 0.589 nan 8.380 nan 0.000 0.505 122 R N 3.321 123.861 120.500 0.066 0.000 2.255 122 R HA 0.543 4.882 4.340 -0.002 0.000 0.326 122 R C -0.534 175.814 176.300 0.080 0.000 0.986 122 R CA -0.586 55.555 56.100 0.068 0.000 0.847 122 R CB 1.031 31.357 30.300 0.042 0.000 1.111 122 R HN 0.506 nan 8.270 nan 0.000 0.452 123 I N 1.385 122.008 120.570 0.089 0.000 2.647 123 I HA 0.285 4.454 4.170 -0.002 0.000 0.295 123 I C -0.369 175.765 176.117 0.028 0.000 1.078 123 I CA -0.631 60.716 61.300 0.078 0.000 1.048 123 I CB 2.479 40.550 38.000 0.119 0.000 1.239 123 I HN 0.387 nan 8.210 nan 0.000 0.421 124 E N 5.537 125.740 120.200 0.005 0.000 2.176 124 E HA 0.644 4.992 4.350 -0.002 0.000 0.267 124 E C -1.357 175.208 176.600 -0.058 0.000 0.893 124 E CA -0.750 55.626 56.400 -0.040 0.000 0.761 124 E CB 2.986 32.671 29.700 -0.025 0.000 1.133 124 E HN 0.407 nan 8.360 nan 0.000 0.409 125 L N 2.896 124.043 121.223 -0.126 0.000 2.385 125 L HA 0.580 4.919 4.340 -0.002 0.000 0.273 125 L C -1.404 175.378 176.870 -0.147 0.000 0.990 125 L CA -0.808 53.943 54.840 -0.148 0.000 0.821 125 L CB 1.268 43.181 42.059 -0.242 0.000 1.279 125 L HN 0.268 nan 8.230 nan 0.000 0.412 126 K N 3.185 123.547 120.400 -0.064 0.000 2.463 126 K HA 0.731 5.050 4.320 -0.002 0.000 0.255 126 K C -0.787 175.879 176.600 0.111 0.000 0.942 126 K CA -0.322 55.964 56.287 -0.002 0.000 0.814 126 K CB 2.003 34.510 32.500 0.011 0.000 1.122 126 K HN 0.663 nan 8.250 nan 0.000 0.425 127 G N 4.623 113.536 108.800 0.188 0.000 2.470 127 G HA2 0.694 4.652 3.960 -0.002 0.000 0.320 127 G HA3 0.694 4.652 3.960 -0.002 0.000 0.320 127 G C -0.797 174.360 174.900 0.427 0.000 1.245 127 G CA -0.774 44.620 45.100 0.490 0.000 0.935 127 G HN 0.721 nan 8.290 nan 0.000 0.476 128 I N -1.409 119.391 120.570 0.383 0.000 3.074 128 I HA 0.673 4.842 4.170 -0.002 0.000 0.310 128 I C -0.487 175.644 176.117 0.024 0.000 1.153 128 I CA -1.030 60.395 61.300 0.209 0.000 0.993 128 I CB 2.662 40.721 38.000 0.098 0.000 1.237 128 I HN 0.443 nan 8.210 nan 0.000 0.443 129 D N 1.068 121.481 120.400 0.021 0.000 3.041 129 D HA -0.196 4.443 4.640 -0.002 0.000 0.220 129 D C -0.582 175.606 176.300 -0.188 0.000 1.157 129 D CA 1.152 55.104 54.000 -0.080 0.000 0.876 129 D CB -1.237 39.493 40.800 -0.116 0.000 1.107 129 D HN 0.440 nan 8.370 nan 0.000 0.422 130 F N 0.867 120.828 119.950 0.019 0.000 2.418 130 F HA 0.217 4.743 4.527 -0.002 0.000 0.341 130 F C 1.656 177.444 175.800 -0.019 0.000 1.120 130 F CA -0.016 57.971 58.000 -0.022 0.000 1.232 130 F CB 0.699 39.664 39.000 -0.059 0.000 1.175 130 F HN -0.413 nan 8.300 nan 0.000 0.569 131 K N 2.209 122.685 120.400 0.125 0.000 2.276 131 K HA 0.034 4.352 4.320 -0.002 0.000 0.283 131 K C 1.053 177.691 176.600 0.063 0.000 1.044 131 K CA -0.250 56.078 56.287 0.068 0.000 0.944 131 K CB 1.106 33.626 32.500 0.034 0.000 1.012 131 K HN 0.717 nan 8.250 nan 0.000 0.472 132 E N 2.564 122.794 120.200 0.050 0.000 2.130 132 E HA -0.242 4.107 4.350 -0.002 0.000 0.196 132 E C 0.478 177.077 176.600 -0.002 0.000 0.998 132 E CA 1.782 58.200 56.400 0.030 0.000 0.806 132 E CB 0.253 29.977 29.700 0.040 0.000 0.738 132 E HN 0.641 nan 8.360 nan 0.000 0.459 133 D N -0.758 119.644 120.400 0.004 0.000 2.424 133 D HA 0.100 4.739 4.640 -0.002 0.000 0.220 133 D C 0.673 176.968 176.300 -0.008 0.000 1.150 133 D CA -0.024 53.974 54.000 -0.004 0.000 0.831 133 D CB 0.037 40.840 40.800 0.005 0.000 0.981 133 D HN 0.130 nan 8.370 nan 0.000 0.500 134 G N 0.558 109.353 108.800 -0.008 0.000 2.588 134 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.278 134 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.278 134 G C 0.941 175.817 174.900 -0.040 0.000 1.307 134 G CA -0.504 44.593 45.100 -0.005 0.000 1.016 134 G HN -0.023 nan 8.290 nan 0.000 0.503 135 N N -0.824 117.856 118.700 -0.033 0.000 2.381 135 N HA -0.086 4.653 4.740 -0.002 0.000 0.182 135 N C 1.974 177.386 175.510 -0.162 0.000 1.025 135 N CA 0.672 53.687 53.050 -0.059 0.000 0.888 135 N CB -0.022 38.459 38.487 -0.010 0.000 0.965 135 N HN 0.347 nan 8.380 nan 0.000 0.438 136 I N 0.680 121.112 120.570 -0.231 0.000 2.405 136 I HA -0.057 4.111 4.170 -0.002 0.000 0.236 136 I C 2.164 177.952 176.117 -0.548 0.000 1.071 136 I CA 0.582 61.615 61.300 -0.445 0.000 1.398 136 I CB -0.482 37.149 38.000 -0.616 0.000 1.162 136 I HN -0.050 nan 8.210 nan 0.000 0.432 137 L N 0.283 121.252 121.223 -0.425 0.000 2.275 137 L HA -0.060 4.278 4.340 -0.002 0.000 0.215 137 L C 2.142 178.799 176.870 -0.355 0.000 1.119 137 L CA 1.125 55.694 54.840 -0.450 0.000 0.790 137 L CB -0.899 40.993 42.059 -0.279 0.000 0.919 137 L HN 0.417 nan 8.230 nan 0.000 0.443 138 G N -2.788 105.875 108.800 -0.229 0.000 2.985 138 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.209 138 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.209 138 G C 0.315 175.204 174.900 -0.019 0.000 1.165 138 G CA -0.273 44.773 45.100 -0.090 0.000 0.776 138 G HN 0.532 nan 8.290 nan 0.000 0.541 139 H N -0.253 118.743 119.070 -0.124 0.000 2.672 139 H HA -0.112 4.443 4.556 -0.002 0.000 0.325 139 H C 0.570 175.863 175.328 -0.058 0.000 1.158 139 H CA 1.263 57.247 56.048 -0.106 0.000 1.134 139 H CB -1.159 28.540 29.762 -0.105 0.000 1.553 139 H HN 0.489 nan 8.280 nan 0.000 0.419 140 K N 0.700 121.107 120.400 0.012 0.000 2.399 140 K HA 0.295 4.614 4.320 -0.002 0.000 0.204 140 K C 0.683 177.306 176.600 0.038 0.000 1.023 140 K CA -0.031 56.273 56.287 0.028 0.000 1.127 140 K CB 1.166 33.674 32.500 0.013 0.000 0.856 140 K HN 0.155 nan 8.250 nan 0.000 0.514 141 L N 1.880 123.124 121.223 0.036 0.000 2.307 141 L HA 0.258 4.596 4.340 -0.002 0.000 0.282 141 L C 0.377 177.312 176.870 0.108 0.000 1.051 141 L CA -0.708 54.168 54.840 0.059 0.000 0.804 141 L CB 1.241 43.301 42.059 0.001 0.000 1.197 141 L HN 0.095 nan 8.230 nan 0.000 0.431 142 E N 0.983 121.257 120.200 0.123 0.000 2.404 142 E HA -0.072 4.276 4.350 -0.002 0.000 0.261 142 E C -0.980 175.744 176.600 0.208 0.000 1.074 142 E CA -0.060 56.430 56.400 0.150 0.000 0.917 142 E CB 0.663 30.438 29.700 0.124 0.000 0.965 142 E HN 0.339 nan 8.360 nan 0.000 0.433 143 Y N 4.247 124.594 120.300 0.078 0.000 2.667 143 Y HA 0.097 4.646 4.550 -0.002 0.000 0.340 143 Y C -0.830 175.121 175.900 0.086 0.000 1.303 143 Y CA -0.327 57.825 58.100 0.087 0.000 1.769 143 Y CB -0.905 37.593 38.460 0.062 0.000 1.804 143 Y HN 0.486 nan 8.280 nan 0.000 0.451 144 N N 0.416 119.093 118.700 -0.038 0.000 3.179 144 N HA 0.540 5.279 4.740 -0.002 0.000 0.250 144 N C -2.075 173.450 175.510 0.025 0.000 1.507 144 N CA -0.770 52.247 53.050 -0.054 0.000 0.883 144 N CB 0.804 39.304 38.487 0.021 0.000 1.435 144 N HN 0.074 nan 8.380 nan 0.000 0.532 145 C N 0.115 119.435 119.300 0.034 0.000 2.609 145 C HA 0.610 5.069 4.460 -0.002 0.000 0.313 145 C C -0.549 174.473 174.990 0.053 0.000 1.175 145 C CA -0.802 58.273 59.018 0.094 0.000 1.434 145 C CB 0.900 28.695 27.740 0.092 0.000 2.005 145 C HN 0.670 nan 8.230 nan 0.000 0.471 146 N N 0.680 119.410 118.700 0.049 0.000 2.413 146 N HA 0.420 5.159 4.740 -0.002 0.000 0.266 146 N C -0.281 175.030 175.510 -0.332 0.000 1.238 146 N CA -0.054 52.912 53.050 -0.140 0.000 0.972 146 N CB 1.033 39.401 38.487 -0.198 0.000 1.210 146 N HN 0.644 nan 8.380 nan 0.000 0.547 147 S N -0.210 115.241 115.700 -0.414 0.000 2.508 147 S HA 0.416 4.885 4.470 -0.002 0.000 0.284 147 S C -0.683 173.561 174.600 -0.593 0.000 1.192 147 S CA -0.488 57.509 58.200 -0.338 0.000 1.070 147 S CB 0.458 63.566 63.200 -0.153 0.000 1.004 147 S HN 0.456 nan 8.310 nan 0.000 0.493 148 H N 0.495 119.518 119.070 -0.078 0.000 2.949 148 H HA 0.525 5.080 4.556 -0.002 0.000 0.356 148 H C -0.772 174.456 175.328 -0.166 0.000 1.212 148 H CA -1.029 54.953 56.048 -0.110 0.000 1.136 148 H CB 0.966 30.649 29.762 -0.132 0.000 1.869 148 H HN 0.378 nan 8.280 nan 0.000 0.556 149 N N 0.532 119.192 118.700 -0.066 0.000 2.392 149 N HA 0.307 5.046 4.740 -0.002 0.000 0.283 149 N C -1.220 173.994 175.510 -0.494 0.000 1.003 149 N CA -0.485 52.375 53.050 -0.317 0.000 0.892 149 N CB 2.316 40.474 38.487 -0.549 0.000 1.193 149 N HN 0.186 nan 8.380 nan 0.000 0.487 150 V N 3.735 123.328 119.914 -0.536 0.000 2.328 150 V HA 0.273 4.392 4.120 -0.002 0.000 0.278 150 V C -0.743 175.105 176.094 -0.409 0.000 1.021 150 V CA -0.638 61.341 62.300 -0.536 0.000 0.838 150 V CB -0.284 31.147 31.823 -0.654 0.000 0.999 150 V HN 0.460 nan 8.190 nan 0.000 0.447 151 Y N 5.302 125.630 120.300 0.046 0.000 2.336 151 Y HA 0.551 5.099 4.550 -0.002 0.000 0.335 151 Y C 0.394 176.287 175.900 -0.010 0.000 1.046 151 Y CA -0.421 57.696 58.100 0.028 0.000 1.198 151 Y CB 0.807 39.279 38.460 0.019 0.000 1.182 151 Y HN 0.440 nan 8.280 nan 0.000 0.502 152 I N 5.135 125.697 120.570 -0.013 0.000 2.474 152 I HA 0.516 4.685 4.170 -0.002 0.000 0.294 152 I C -0.441 175.637 176.117 -0.064 0.000 1.005 152 I CA -0.651 60.584 61.300 -0.109 0.000 1.113 152 I CB 1.481 39.269 38.000 -0.353 0.000 1.289 152 I HN 0.498 nan 8.210 nan 0.000 0.436 153 M N 4.079 123.663 119.600 -0.028 0.000 2.550 153 M HA 0.613 5.091 4.480 -0.002 0.000 0.292 153 M C -0.524 175.756 176.300 -0.033 0.000 1.221 153 M CA -0.706 54.596 55.300 0.002 0.000 0.873 153 M CB 2.310 34.921 32.600 0.018 0.000 1.727 153 M HN 0.603 nan 8.290 nan 0.000 0.459 154 A N 0.734 123.550 122.820 -0.007 0.000 2.386 154 A HA 0.392 4.711 4.320 -0.002 0.000 0.248 154 A C -0.528 177.029 177.584 -0.046 0.000 1.082 154 A CA 0.023 52.037 52.037 -0.038 0.000 0.789 154 A CB 0.185 19.190 19.000 0.008 0.000 1.025 154 A HN 0.806 nan 8.150 nan 0.000 0.490 155 D N 0.804 121.161 120.400 -0.073 0.000 2.443 155 D HA 0.212 4.850 4.640 -0.002 0.000 0.281 155 D C 0.683 176.962 176.300 -0.034 0.000 1.210 155 D CA -0.310 53.658 54.000 -0.052 0.000 0.875 155 D CB 0.257 41.012 40.800 -0.075 0.000 1.125 155 D HN 0.542 nan 8.370 nan 0.000 0.503 156 K N 0.597 120.990 120.400 -0.012 0.000 2.103 156 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 156 K C 1.736 178.339 176.600 0.005 0.000 1.048 156 K CA 1.146 57.435 56.287 0.002 0.000 0.930 156 K CB 0.261 32.767 32.500 0.009 0.000 0.716 156 K HN 0.455 nan 8.250 nan 0.000 0.444 157 Q N 0.699 120.500 119.800 0.002 0.000 2.133 157 Q HA -0.187 4.152 4.340 -0.002 0.000 0.208 157 Q C 1.061 177.067 176.000 0.010 0.000 0.991 157 Q CA 1.587 57.393 55.803 0.006 0.000 0.867 157 Q CB -0.061 28.680 28.738 0.004 0.000 0.911 157 Q HN 0.303 nan 8.270 nan 0.000 0.417 158 K N -0.226 120.177 120.400 0.005 0.000 2.438 158 K HA 0.109 4.428 4.320 -0.002 0.000 0.205 158 K C -0.156 176.460 176.600 0.028 0.000 1.033 158 K CA -0.090 56.206 56.287 0.015 0.000 1.089 158 K CB 0.530 33.035 32.500 0.009 0.000 0.857 158 K HN 0.054 nan 8.250 nan 0.000 0.522 159 N N 0.907 119.622 118.700 0.026 0.000 2.740 159 N HA -0.175 4.564 4.740 -0.002 0.000 0.248 159 N C -0.486 175.074 175.510 0.082 0.000 1.062 159 N CA 1.061 54.145 53.050 0.057 0.000 0.704 159 N CB -0.936 37.596 38.487 0.076 0.000 0.968 159 N HN 0.515 nan 8.380 nan 0.000 0.547 160 G N -1.006 107.767 108.800 -0.046 0.000 3.003 160 G HA2 0.757 4.716 3.960 -0.002 0.000 0.243 160 G HA3 0.757 4.716 3.960 -0.002 0.000 0.243 160 G C -0.601 174.010 174.900 -0.481 0.000 1.176 160 G CA -0.269 44.655 45.100 -0.294 0.000 0.812 160 G HN 0.610 nan 8.290 nan 0.000 0.584 161 I N -2.992 117.188 120.570 -0.649 0.000 2.969 161 I HA 0.763 4.932 4.170 -0.002 0.000 0.307 161 I C -1.370 174.591 176.117 -0.261 0.000 1.149 161 I CA -1.265 59.752 61.300 -0.471 0.000 1.008 161 I CB 2.673 40.272 38.000 -0.668 0.000 1.232 161 I HN 0.035 nan 8.210 nan 0.000 0.435 162 K N 2.957 123.275 120.400 -0.135 0.000 2.270 162 K HA 0.760 5.079 4.320 -0.002 0.000 0.255 162 K C -1.336 175.268 176.600 0.007 0.000 0.936 162 K CA -0.728 55.538 56.287 -0.035 0.000 0.809 162 K CB 2.763 35.264 32.500 0.001 0.000 1.131 162 K HN 0.579 nan 8.250 nan 0.000 0.427 163 V N 3.433 123.387 119.914 0.068 0.000 2.789 163 V HA 0.497 4.616 4.120 -0.002 0.000 0.311 163 V C -0.504 175.680 176.094 0.150 0.000 1.073 163 V CA -1.070 61.314 62.300 0.140 0.000 0.921 163 V CB 2.220 34.172 31.823 0.214 0.000 1.009 163 V HN 0.932 nan 8.190 nan 0.000 0.426 164 N N 3.083 121.901 118.700 0.198 0.000 2.331 164 N HA 0.731 5.470 4.740 -0.002 0.000 0.280 164 N C -1.441 174.238 175.510 0.281 0.000 1.155 164 N CA -0.423 52.641 53.050 0.025 0.000 0.822 164 N CB 3.317 41.722 38.487 -0.137 0.000 1.619 164 N HN 0.614 nan 8.380 nan 0.000 0.476 165 F N -1.954 117.924 119.950 -0.120 0.000 2.770 165 F HA 0.547 5.073 4.527 -0.002 0.000 0.313 165 F C -1.697 174.012 175.800 -0.152 0.000 1.154 165 F CA -1.046 56.908 58.000 -0.078 0.000 0.923 165 F CB 1.195 40.112 39.000 -0.139 0.000 1.301 165 F HN 0.293 nan 8.300 nan 0.000 0.449 166 K N 2.540 122.975 120.400 0.058 0.000 2.394 166 K HA 0.575 4.894 4.320 -0.002 0.000 0.260 166 K C -1.243 175.305 176.600 -0.086 0.000 0.967 166 K CA -0.713 55.544 56.287 -0.050 0.000 0.855 166 K CB 1.892 34.395 32.500 0.005 0.000 1.101 166 K HN 0.436 nan 8.250 nan 0.000 0.433 167 I N 3.423 123.840 120.570 -0.255 0.000 2.396 167 I HA 0.249 4.418 4.170 -0.002 0.000 0.292 167 I C 0.211 176.205 176.117 -0.204 0.000 0.999 167 I CA -0.586 60.411 61.300 -0.506 0.000 1.310 167 I CB 1.211 38.858 38.000 -0.587 0.000 1.404 167 I HN 0.467 nan 8.210 nan 0.000 0.496 168 R N 5.584 126.114 120.500 0.051 0.000 2.288 168 R HA 0.386 4.725 4.340 -0.002 0.000 0.326 168 R C -0.672 175.648 176.300 0.033 0.000 0.959 168 R CA -0.690 55.447 56.100 0.061 0.000 0.834 168 R CB 1.125 31.499 30.300 0.124 0.000 1.157 168 R HN 0.469 nan 8.270 nan 0.000 0.470 169 H N 2.099 121.269 119.070 0.167 0.000 2.562 169 H HA 0.176 4.731 4.556 -0.002 0.000 0.314 169 H C -0.043 175.357 175.328 0.121 0.000 1.079 169 H CA -0.507 55.634 56.048 0.156 0.000 1.349 169 H CB 0.994 30.862 29.762 0.177 0.000 1.432 169 H HN 0.371 nan 8.280 nan 0.000 0.479 170 N N 3.521 122.357 118.700 0.226 0.000 2.497 170 N HA 0.099 4.837 4.740 -0.002 0.000 0.268 170 N C 0.405 175.997 175.510 0.136 0.000 1.171 170 N CA 0.025 53.164 53.050 0.148 0.000 0.948 170 N CB 1.194 39.749 38.487 0.114 0.000 1.069 170 N HN 0.454 nan 8.380 nan 0.000 0.460 171 I N 1.296 121.931 120.570 0.107 0.000 2.499 171 I HA 0.074 4.243 4.170 -0.002 0.000 0.296 171 I C 1.628 177.787 176.117 0.070 0.000 0.992 171 I CA -0.477 60.873 61.300 0.085 0.000 1.297 171 I CB 1.085 39.129 38.000 0.074 0.000 1.410 171 I HN 0.435 nan 8.210 nan 0.000 0.507 172 E N 2.287 122.525 120.200 0.062 0.000 2.209 172 E HA -0.242 4.107 4.350 -0.002 0.000 0.196 172 E C 0.857 177.484 176.600 0.045 0.000 0.993 172 E CA 1.341 57.774 56.400 0.055 0.000 0.819 172 E CB -0.096 29.634 29.700 0.050 0.000 0.745 172 E HN 0.713 nan 8.360 nan 0.000 0.477 173 D N -0.833 119.592 120.400 0.042 0.000 2.349 173 D HA -0.004 4.634 4.640 -0.002 0.000 0.224 173 D C 1.280 177.602 176.300 0.036 0.000 1.029 173 D CA 0.811 54.832 54.000 0.035 0.000 0.879 173 D CB 0.298 41.117 40.800 0.031 0.000 0.906 173 D HN 0.227 nan 8.370 nan 0.000 0.528 174 G N -0.880 107.945 108.800 0.042 0.000 2.213 174 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.226 174 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.226 174 G C 0.476 175.402 174.900 0.044 0.000 0.992 174 G CA 0.297 45.421 45.100 0.040 0.000 0.632 174 G HN 0.598 nan 8.290 nan 0.000 0.511 175 S N -1.238 114.491 115.700 0.047 0.000 2.632 175 S HA 0.730 5.199 4.470 -0.002 0.000 0.267 175 S C 0.182 174.822 174.600 0.067 0.000 1.193 175 S CA 0.449 58.679 58.200 0.051 0.000 1.003 175 S CB 1.477 64.705 63.200 0.047 0.000 1.073 175 S HN 1.546 nan 8.310 nan 0.000 0.553 176 V N 1.457 121.414 119.914 0.073 0.000 2.789 176 V HA 0.640 4.759 4.120 -0.002 0.000 0.311 176 V C -1.497 174.664 176.094 0.112 0.000 1.073 176 V CA -0.594 61.764 62.300 0.096 0.000 0.921 176 V CB 1.949 33.820 31.823 0.080 0.000 1.009 176 V HN 0.909 nan 8.190 nan 0.000 0.426 177 Q N 4.785 124.684 119.800 0.164 0.000 2.400 177 Q HA 0.513 4.851 4.340 -0.002 0.000 0.255 177 Q C -1.106 175.026 176.000 0.221 0.000 1.008 177 Q CA -0.274 55.651 55.803 0.204 0.000 0.841 177 Q CB 1.406 30.299 28.738 0.258 0.000 1.220 177 Q HN 0.866 nan 8.270 nan 0.000 0.474 178 L N 3.239 124.550 121.223 0.145 0.000 2.397 178 L HA 0.697 5.035 4.340 -0.002 0.000 0.271 178 L C -0.957 175.945 176.870 0.053 0.000 1.148 178 L CA 0.390 55.278 54.840 0.080 0.000 0.825 178 L CB 1.009 43.095 42.059 0.046 0.000 1.117 178 L HN 0.731 nan 8.230 nan 0.000 0.456 179 A N 4.502 127.284 122.820 -0.063 0.000 2.466 179 A HA 0.401 4.720 4.320 -0.002 0.000 0.291 179 A C -1.006 176.487 177.584 -0.151 0.000 1.234 179 A CA -0.723 51.141 52.037 -0.289 0.000 0.752 179 A CB 0.044 18.810 19.000 -0.390 0.000 1.153 179 A HN 0.715 nan 8.150 nan 0.000 0.458 180 D N 2.081 122.412 120.400 -0.115 0.000 2.343 180 D HA 0.242 4.881 4.640 -0.002 0.000 0.255 180 D C -0.617 175.602 176.300 -0.136 0.000 1.187 180 D CA 0.756 54.717 54.000 -0.065 0.000 0.875 180 D CB 0.681 41.541 40.800 0.101 0.000 1.136 180 D HN 0.549 nan 8.370 nan 0.000 0.469 181 H N 1.611 120.310 119.070 -0.618 0.000 2.476 181 H HA 0.291 4.846 4.556 -0.002 0.000 0.328 181 H C -0.776 174.095 175.328 -0.761 0.000 1.073 181 H CA -0.220 55.388 56.048 -0.734 0.000 1.229 181 H CB 0.539 29.403 29.762 -1.496 0.000 1.432 181 H HN 0.289 nan 8.280 nan 0.000 0.477 182 Y N 1.533 121.756 120.300 -0.129 0.000 2.350 182 Y HA 0.336 4.885 4.550 -0.002 0.000 0.338 182 Y C 0.031 175.922 175.900 -0.016 0.000 0.961 182 Y CA -0.647 57.436 58.100 -0.029 0.000 1.100 182 Y CB 1.735 40.222 38.460 0.045 0.000 1.179 182 Y HN 0.546 nan 8.280 nan 0.000 0.454 183 Q N 2.906 122.782 119.800 0.127 0.000 2.389 183 Q HA 0.598 4.937 4.340 -0.002 0.000 0.277 183 Q C -1.858 174.204 176.000 0.103 0.000 1.082 183 Q CA -0.902 54.978 55.803 0.130 0.000 0.810 183 Q CB 2.305 31.154 28.738 0.186 0.000 1.374 183 Q HN 0.776 nan 8.270 nan 0.000 0.422 184 Q N 2.015 121.866 119.800 0.084 0.000 2.331 184 Q HA 0.510 4.849 4.340 -0.002 0.000 0.272 184 Q C -1.605 174.410 176.000 0.026 0.000 1.062 184 Q CA -0.889 54.932 55.803 0.029 0.000 0.806 184 Q CB 2.273 31.031 28.738 0.033 0.000 1.312 184 Q HN 0.534 nan 8.270 nan 0.000 0.431 185 N N 0.772 119.421 118.700 -0.084 0.000 2.296 185 N HA 0.578 5.317 4.740 -0.002 0.000 0.294 185 N C -1.539 173.915 175.510 -0.092 0.000 1.033 185 N CA -0.476 52.534 53.050 -0.067 0.000 0.839 185 N CB 2.156 40.489 38.487 -0.258 0.000 1.395 185 N HN 0.588 nan 8.380 nan 0.000 0.479 186 T N -1.655 112.993 114.554 0.157 0.000 2.909 186 T HA 0.622 4.971 4.350 -0.002 0.000 0.299 186 T C -3.080 171.840 174.700 0.368 0.000 1.073 186 T CA -2.084 60.145 62.100 0.214 0.000 0.999 186 T CB 2.333 71.278 68.868 0.127 0.000 1.098 186 T HN 0.139 nan 8.240 nan 0.000 0.477 187 P HA 0.348 nan 4.420 nan 0.000 0.275 187 P C 0.403 177.812 177.300 0.181 0.000 1.228 187 P CA -0.526 62.733 63.100 0.265 0.000 0.786 187 P CB 1.206 33.007 31.700 0.168 0.000 0.927 188 I N 0.805 121.466 120.570 0.153 0.000 2.585 188 I HA 0.045 4.214 4.170 -0.002 0.000 0.254 188 I C 1.721 177.883 176.117 0.076 0.000 1.129 188 I CA 0.746 62.110 61.300 0.107 0.000 1.455 188 I CB -0.496 37.559 38.000 0.090 0.000 1.111 188 I HN 0.432 nan 8.210 nan 0.000 0.433 189 G N -0.286 108.555 108.800 0.067 0.000 2.588 189 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.278 189 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.278 189 G C 0.058 174.984 174.900 0.043 0.000 1.307 189 G CA -0.037 45.091 45.100 0.046 0.000 1.016 189 G HN 0.075 nan 8.290 nan 0.000 0.503 190 D N -1.253 119.165 120.400 0.030 0.000 2.392 190 D HA 0.130 4.769 4.640 -0.002 0.000 0.206 190 D C 1.724 178.035 176.300 0.018 0.000 1.046 190 D CA 0.375 54.391 54.000 0.027 0.000 0.865 190 D CB -0.206 40.607 40.800 0.021 0.000 0.969 190 D HN 0.480 nan 8.370 nan 0.000 0.509 191 G N 1.630 110.436 108.800 0.011 0.000 2.647 191 G HA2 0.180 4.139 3.960 -0.002 0.000 0.234 191 G HA3 0.180 4.139 3.960 -0.002 0.000 0.234 191 G C -2.014 172.884 174.900 -0.003 0.000 1.252 191 G CA -0.673 44.426 45.100 -0.001 0.000 0.846 191 G HN 0.111 nan 8.290 nan 0.000 0.589 192 P HA 0.340 nan 4.420 nan 0.000 0.274 192 P C -0.150 177.129 177.300 -0.035 0.000 1.231 192 P CA -0.219 62.874 63.100 -0.012 0.000 0.790 192 P CB 1.410 33.102 31.700 -0.014 0.000 0.951 193 V N -0.838 119.060 119.914 -0.026 0.000 3.126 193 V HA 0.526 4.645 4.120 -0.002 0.000 0.314 193 V C -0.276 175.798 176.094 -0.032 0.000 1.138 193 V CA -1.331 60.923 62.300 -0.077 0.000 1.034 193 V CB 1.621 33.386 31.823 -0.097 0.000 1.075 193 V HN 0.278 nan 8.190 nan 0.000 0.442 194 L N 2.523 123.706 121.223 -0.067 0.000 2.278 194 L HA 0.464 4.802 4.340 -0.002 0.000 0.287 194 L C -0.517 176.398 176.870 0.075 0.000 1.072 194 L CA -0.226 54.591 54.840 -0.038 0.000 0.819 194 L CB 0.885 42.871 42.059 -0.123 0.000 1.176 194 L HN 0.492 nan 8.230 nan 0.000 0.435 195 L N 6.558 127.819 121.223 0.064 0.000 2.264 195 L HA 0.451 4.790 4.340 -0.002 0.000 0.289 195 L C -1.873 175.055 176.870 0.097 0.000 1.044 195 L CA -1.669 53.220 54.840 0.082 0.000 0.807 195 L CB 1.038 43.130 42.059 0.055 0.000 1.192 195 L HN 0.412 nan 8.230 nan 0.000 0.425 196 P HA 0.260 nan 4.420 nan 0.000 0.282 196 P C -1.095 176.375 177.300 0.284 0.000 1.259 196 P CA -0.641 62.652 63.100 0.321 0.000 0.826 196 P CB 1.516 33.451 31.700 0.392 0.000 1.064 197 D N 0.642 121.235 120.400 0.321 0.000 2.358 197 D HA 0.130 4.769 4.640 -0.002 0.000 0.244 197 D C 0.262 176.645 176.300 0.139 0.000 1.163 197 D CA 0.113 54.182 54.000 0.115 0.000 0.945 197 D CB 0.160 40.949 40.800 -0.018 0.000 1.152 197 D HN 0.253 nan 8.370 nan 0.000 0.451 198 N N 1.733 120.499 118.700 0.111 0.000 2.412 198 N HA 0.045 4.783 4.740 -0.002 0.000 0.258 198 N C 0.169 175.804 175.510 0.208 0.000 1.236 198 N CA 0.559 53.692 53.050 0.138 0.000 0.882 198 N CB 0.187 38.736 38.487 0.103 0.000 1.066 198 N HN 0.475 nan 8.380 nan 0.000 0.465 199 H N -0.802 118.322 119.070 0.089 0.000 2.883 199 H HA 0.412 4.967 4.556 -0.002 0.000 0.277 199 H C -1.319 174.110 175.328 0.167 0.000 1.451 199 H CA -0.837 55.254 56.048 0.072 0.000 1.157 199 H CB 0.702 30.409 29.762 -0.092 0.000 1.851 199 H HN 0.511 nan 8.280 nan 0.000 0.566 200 Y N -0.492 119.768 120.300 -0.067 0.000 2.644 200 Y HA 0.704 5.253 4.550 -0.002 0.000 0.338 200 Y C -1.807 173.977 175.900 -0.194 0.000 1.119 200 Y CA -1.487 56.444 58.100 -0.281 0.000 1.060 200 Y CB 1.368 39.531 38.460 -0.496 0.000 1.294 200 Y HN 0.542 nan 8.280 nan 0.000 0.472 201 L N 2.347 123.483 121.223 -0.144 0.000 2.329 201 L HA 0.603 4.942 4.340 -0.002 0.000 0.279 201 L C -0.188 176.637 176.870 -0.074 0.000 1.014 201 L CA -1.014 53.719 54.840 -0.178 0.000 0.814 201 L CB 2.037 43.989 42.059 -0.178 0.000 1.257 201 L HN 0.794 nan 8.230 nan 0.000 0.424 202 S N 1.587 117.253 115.700 -0.057 0.000 2.429 202 S HA 0.579 5.048 4.470 -0.002 0.000 0.302 202 S C -0.177 174.409 174.600 -0.023 0.000 1.115 202 S CA -0.510 57.698 58.200 0.013 0.000 1.095 202 S CB 0.743 63.977 63.200 0.057 0.000 0.987 202 S HN 0.706 nan 8.310 nan 0.000 0.474 203 T N 2.112 116.649 114.554 -0.028 0.000 2.940 203 T HA 0.752 5.101 4.350 -0.002 0.000 0.288 203 T C -0.950 173.764 174.700 0.024 0.000 1.033 203 T CA -0.801 61.296 62.100 -0.005 0.000 1.033 203 T CB 1.515 70.363 68.868 -0.033 0.000 1.079 203 T HN 0.784 nan 8.240 nan 0.000 0.496 204 Q N 0.467 120.309 119.800 0.070 0.000 2.320 204 Q HA 0.648 4.987 4.340 -0.002 0.000 0.272 204 Q C -1.862 174.203 176.000 0.108 0.000 1.023 204 Q CA -0.949 54.902 55.803 0.081 0.000 0.855 204 Q CB 1.866 30.663 28.738 0.098 0.000 1.367 204 Q HN 0.605 nan 8.270 nan 0.000 0.406 205 S N 0.788 116.535 115.700 0.078 0.000 2.541 205 S HA 0.892 5.361 4.470 -0.002 0.000 0.280 205 S C -1.379 173.249 174.600 0.045 0.000 1.112 205 S CA -0.571 57.667 58.200 0.063 0.000 0.925 205 S CB 1.896 65.132 63.200 0.059 0.000 1.067 205 S HN 0.820 nan 8.310 nan 0.000 0.479 206 A N 3.053 125.894 122.820 0.035 0.000 2.330 206 A HA 0.809 5.128 4.320 -0.002 0.000 0.313 206 A C -0.920 176.645 177.584 -0.031 0.000 1.124 206 A CA -0.624 51.421 52.037 0.013 0.000 0.774 206 A CB 0.516 19.547 19.000 0.051 0.000 1.198 206 A HN 0.771 nan 8.150 nan 0.000 0.465 207 L N 2.316 123.471 121.223 -0.112 0.000 2.325 207 L HA 0.763 5.102 4.340 -0.002 0.000 0.278 207 L C 0.488 177.318 176.870 -0.066 0.000 1.023 207 L CA -0.416 54.290 54.840 -0.224 0.000 0.811 207 L CB 1.943 43.572 42.059 -0.717 0.000 1.249 207 L HN 0.937 nan 8.230 nan 0.000 0.431 208 S N 1.250 117.004 115.700 0.090 0.000 2.752 208 S HA 0.693 5.162 4.470 -0.002 0.000 0.284 208 S C -1.335 173.397 174.600 0.220 0.000 1.189 208 S CA -1.119 57.207 58.200 0.210 0.000 0.835 208 S CB 2.570 65.832 63.200 0.104 0.000 1.192 208 S HN 0.366 nan 8.310 nan 0.000 0.506 209 K N 0.871 121.357 120.400 0.143 0.000 2.385 209 K HA 0.499 4.818 4.320 -0.002 0.000 0.248 209 K C -1.707 175.020 176.600 0.212 0.000 0.955 209 K CA -0.529 55.840 56.287 0.137 0.000 0.816 209 K CB 1.788 34.295 32.500 0.011 0.000 1.250 209 K HN 0.803 nan 8.250 nan 0.000 0.434 210 D N 3.489 124.111 120.400 0.371 0.000 2.339 210 D HA 0.128 4.767 4.640 -0.002 0.000 0.241 210 D C -1.341 174.979 176.300 0.034 0.000 1.183 210 D CA -2.078 51.963 54.000 0.069 0.000 0.859 210 D CB 1.190 41.911 40.800 -0.131 0.000 1.067 210 D HN 0.096 nan 8.370 nan 0.000 0.484 211 P HA -0.133 nan 4.420 nan 0.000 0.219 211 P C 0.320 177.609 177.300 -0.017 0.000 1.146 211 P CA 0.793 63.900 63.100 0.011 0.000 0.808 211 P CB 0.453 32.158 31.700 0.007 0.000 0.779 212 N N -0.253 118.418 118.700 -0.048 0.000 2.270 212 N HA 0.026 4.764 4.740 -0.002 0.000 0.198 212 N C 0.198 175.647 175.510 -0.102 0.000 1.117 212 N CA 0.221 53.235 53.050 -0.062 0.000 0.845 212 N CB 0.196 38.650 38.487 -0.056 0.000 0.980 212 N HN 0.235 nan 8.380 nan 0.000 0.486 213 E N 1.215 121.314 120.200 -0.169 0.000 2.109 213 E HA 0.190 4.538 4.350 -0.002 0.000 0.278 213 E C 0.492 177.008 176.600 -0.141 0.000 0.954 213 E CA -0.300 55.934 56.400 -0.276 0.000 0.779 213 E CB 0.709 29.955 29.700 -0.757 0.000 1.093 213 E HN -0.250 nan 8.360 nan 0.000 0.401 214 K N 3.218 123.576 120.400 -0.070 0.000 2.356 214 K HA 0.172 4.491 4.320 -0.002 0.000 0.195 214 K C 0.252 176.879 176.600 0.046 0.000 1.037 214 K CA 0.212 56.499 56.287 0.001 0.000 1.014 214 K CB 0.170 32.669 32.500 -0.003 0.000 0.815 214 K HN 0.413 nan 8.250 nan 0.000 0.507 215 R N 1.464 121.988 120.500 0.040 0.000 2.637 215 R HA 0.059 4.398 4.340 -0.002 0.000 0.269 215 R C -0.005 176.441 176.300 0.244 0.000 1.089 215 R CA -0.456 55.709 56.100 0.108 0.000 1.177 215 R CB 0.300 30.650 30.300 0.084 0.000 1.091 215 R HN -0.073 nan 8.270 nan 0.000 0.540 216 D N 1.783 122.342 120.400 0.266 0.000 2.383 216 D HA 0.029 4.668 4.640 -0.002 0.000 0.252 216 D C -0.498 176.109 176.300 0.511 0.000 1.166 216 D CA 0.559 54.781 54.000 0.369 0.000 0.879 216 D CB 0.377 41.378 40.800 0.334 0.000 1.164 216 D HN 0.535 nan 8.370 nan 0.000 0.462 217 H N 1.459 120.587 119.070 0.095 0.000 2.918 217 H HA 0.530 5.085 4.556 -0.001 0.000 0.303 217 H C -1.618 173.120 175.328 -0.982 0.000 1.380 217 H CA -1.117 54.714 56.048 -0.361 0.000 1.134 217 H CB 0.947 30.609 29.762 -0.165 0.000 1.842 217 H HN 0.427 nan 8.280 nan 0.000 0.533 218 M N 1.979 121.010 119.600 -0.949 0.000 2.322 218 M HA 0.459 4.937 4.480 -0.002 0.000 0.286 218 M C -2.131 174.125 176.300 -0.072 0.000 1.111 218 M CA -0.739 54.195 55.300 -0.609 0.000 0.941 218 M CB 2.179 34.347 32.600 -0.720 0.000 1.671 218 M HN 0.385 nan 8.290 nan 0.000 0.470 219 V N 5.015 124.945 119.914 0.027 0.000 2.435 219 V HA 0.626 4.744 4.120 -0.002 0.000 0.290 219 V C -1.007 175.124 176.094 0.062 0.000 1.030 219 V CA -0.718 61.616 62.300 0.056 0.000 0.881 219 V CB 1.625 33.484 31.823 0.061 0.000 0.983 219 V HN 0.766 nan 8.190 nan 0.000 0.445 220 L N 6.173 127.443 121.223 0.077 0.000 2.385 220 L HA 0.772 5.111 4.340 -0.002 0.000 0.273 220 L C -1.226 175.647 176.870 0.004 0.000 0.990 220 L CA -0.459 54.430 54.840 0.082 0.000 0.821 220 L CB 1.721 43.927 42.059 0.246 0.000 1.279 220 L HN 0.617 nan 8.230 nan 0.000 0.412 221 L N 4.500 125.708 121.223 -0.025 0.000 2.349 221 L HA 0.677 5.015 4.340 -0.002 0.000 0.278 221 L C -1.049 175.736 176.870 -0.142 0.000 0.996 221 L CA 0.138 54.913 54.840 -0.107 0.000 0.825 221 L CB 1.505 43.541 42.059 -0.039 0.000 1.243 221 L HN 0.822 nan 8.230 nan 0.000 0.412 222 E N 3.892 123.903 120.200 -0.314 0.000 2.314 222 E HA 0.545 4.894 4.350 -0.002 0.000 0.272 222 E C -1.931 174.355 176.600 -0.524 0.000 0.884 222 E CA -0.621 55.635 56.400 -0.241 0.000 0.753 222 E CB 1.552 31.202 29.700 -0.083 0.000 1.213 222 E HN 0.512 nan 8.360 nan 0.000 0.432 223 F N 2.188 122.154 119.950 0.026 0.000 2.529 223 F HA 0.526 5.052 4.527 -0.002 0.000 0.320 223 F C -0.678 175.128 175.800 0.009 0.000 1.118 223 F CA -0.707 57.311 58.000 0.030 0.000 0.915 223 F CB 2.101 41.117 39.000 0.028 0.000 1.161 223 F HN 0.132 nan 8.300 nan 0.000 0.445 224 V N 1.977 121.986 119.914 0.158 0.000 2.686 224 V HA 0.635 4.754 4.120 -0.002 0.000 0.306 224 V C -0.725 175.381 176.094 0.021 0.000 1.065 224 V CA -0.640 61.691 62.300 0.052 0.000 0.894 224 V CB 2.316 34.133 31.823 -0.010 0.000 1.004 224 V HN 0.800 nan 8.190 nan 0.000 0.424 225 T N 3.297 117.826 114.554 -0.043 0.000 2.886 225 T HA 0.729 5.078 4.350 -0.002 0.000 0.292 225 T C -0.020 174.531 174.700 -0.248 0.000 1.012 225 T CA -0.300 61.732 62.100 -0.112 0.000 0.982 225 T CB 1.850 70.680 68.868 -0.064 0.000 1.018 225 T HN 0.988 nan 8.240 nan 0.000 0.451 226 A N 2.098 124.666 122.820 -0.421 0.000 2.340 226 A HA 0.896 5.215 4.320 -0.002 0.000 0.268 226 A C 0.278 177.578 177.584 -0.474 0.000 1.100 226 A CA -0.233 51.456 52.037 -0.580 0.000 0.803 226 A CB 0.141 18.414 19.000 -1.211 0.000 1.043 226 A HN 1.247 nan 8.150 nan 0.000 0.488 227 A N -0.122 122.341 122.820 -0.595 0.000 2.515 227 A HA 0.802 5.121 4.320 -0.002 0.000 0.299 227 A C 0.605 177.789 177.584 -0.668 0.000 1.179 227 A CA -0.020 51.661 52.037 -0.594 0.000 0.656 227 A CB 0.057 18.680 19.000 -0.628 0.000 1.306 227 A HN 2.625 nan 8.150 nan 0.000 0.459 228 G N -1.444 107.163 108.800 -0.321 0.000 2.176 228 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.232 228 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.232 228 G C -0.135 174.800 174.900 0.058 0.000 0.986 228 G CA 0.284 45.400 45.100 0.026 0.000 0.643 228 G HN 1.146 nan 8.290 nan 0.000 0.522 229 I N 1.893 122.474 120.570 0.018 0.000 2.499 229 I HA 0.406 4.575 4.170 -0.002 0.000 0.288 229 I C 0.891 177.124 176.117 0.193 0.000 1.048 229 I CA -0.447 60.885 61.300 0.054 0.000 1.062 229 I CB 2.133 40.092 38.000 -0.069 0.000 1.238 229 I HN 0.242 nan 8.210 nan 0.000 0.426 230 T N 0.000 114.628 114.554 0.124 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.127 62.100 0.044 0.000 1.349 230 T CB 0.000 68.871 68.868 0.006 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658