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 2dqb_1_C DATA FIRST_RESID 2 DATA SEQUENCE RFSREALLEL EASRLAPYAQ KARDTRGRAH PEPESLYRTP YQKDRDRILH DATA SEQUENCE TTAFRRLEYK TQVLPGWAXX XYRTRLTHTL EVAQVSRSIA RALGLNEDLT DATA SEQUENCE EAIALSHDLG HPPFGHTGEH VLNALXQDHG GFEHNAQALR ILTHLEVRYP DATA SEQUENCE GFRGLNLTYE VLEGIATHEA XXXXXXXXLY EGQGTLEAQV VDLSDAIAYA DATA SEQUENCE AHDLDDGFRA GLLHPEELKE VELLQALALE EGLDLXRLPE LDRRVLVRQL DATA SEQUENCE LGYFITAAIE ATHRRVEEAG VQSAEAVRRH PSRLAALGEE AEKALKALKA DATA SEQUENCE FLXERFYRHP EVLRERRKAE AVLEGLFAAY TRYPELLPRE VQAKIPEEGL DATA SEQUENCE ERAVCDYIAG XTDRFALEAY RRLSP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.355 176.300 0.091 0.000 0.893 2 R CA 0.000 56.178 56.100 0.129 0.000 0.921 2 R CB 0.000 30.406 30.300 0.177 0.000 0.687 3 F N 2.404 122.452 119.950 0.164 0.000 2.516 3 F HA 0.037 4.572 4.527 0.012 0.000 0.351 3 F C 1.618 177.517 175.800 0.166 0.000 1.208 3 F CA 0.271 58.346 58.000 0.126 0.000 1.073 3 F CB 0.352 39.406 39.000 0.089 0.000 1.203 3 F HN 0.335 nan 8.300 nan 0.000 0.602 4 S N 3.882 119.639 115.700 0.095 0.000 2.606 4 S HA 0.152 4.630 4.470 0.012 0.000 0.257 4 S C 1.669 176.261 174.600 -0.013 0.000 1.327 4 S CA -0.644 57.492 58.200 -0.107 0.000 0.984 4 S CB 0.927 64.012 63.200 -0.191 0.000 0.941 4 S HN 0.780 nan 8.310 nan 0.000 0.576 5 R N 0.634 121.077 120.500 -0.094 0.000 2.097 5 R HA -0.150 4.198 4.340 0.012 0.000 0.236 5 R C 1.911 178.199 176.300 -0.021 0.000 1.135 5 R CA 1.962 58.040 56.100 -0.036 0.000 0.934 5 R CB -0.636 29.621 30.300 -0.072 0.000 0.846 5 R HN 0.788 nan 8.270 nan 0.000 0.431 6 E N 0.289 120.462 120.200 -0.044 0.000 2.171 6 E HA -0.213 4.144 4.350 0.012 0.000 0.197 6 E C 1.835 178.434 176.600 -0.002 0.000 0.997 6 E CA 1.416 57.797 56.400 -0.031 0.000 0.810 6 E CB -0.281 29.392 29.700 -0.045 0.000 0.738 6 E HN 0.551 nan 8.360 nan 0.000 0.467 7 A N 0.783 123.614 122.820 0.020 0.000 1.930 7 A HA -0.100 4.228 4.320 0.012 0.000 0.217 7 A C 2.362 180.021 177.584 0.124 0.000 1.175 7 A CA 0.886 52.965 52.037 0.071 0.000 0.627 7 A CB -0.498 18.554 19.000 0.086 0.000 0.815 7 A HN 0.173 nan 8.150 nan 0.000 0.443 8 L N -0.591 120.700 121.223 0.114 0.000 2.072 8 L HA -0.113 4.234 4.340 0.012 0.000 0.205 8 L C 2.341 179.235 176.870 0.040 0.000 1.079 8 L CA 0.377 55.271 54.840 0.089 0.000 0.752 8 L CB -0.542 41.561 42.059 0.073 0.000 0.906 8 L HN 0.246 nan 8.230 nan 0.000 0.436 9 L N 0.179 121.410 121.223 0.014 0.000 2.013 9 L HA -0.241 4.106 4.340 0.012 0.000 0.212 9 L C 2.643 179.514 176.870 0.003 0.000 1.073 9 L CA 1.879 56.713 54.840 -0.010 0.000 0.753 9 L CB -1.343 40.697 42.059 -0.032 0.000 0.890 9 L HN 0.333 nan 8.230 nan 0.000 0.432 10 E N 0.348 120.556 120.200 0.013 0.000 2.031 10 E HA -0.235 4.123 4.350 0.012 0.000 0.193 10 E C 2.203 178.818 176.600 0.024 0.000 0.994 10 E CA 1.222 57.631 56.400 0.015 0.000 0.800 10 E CB -0.507 29.204 29.700 0.019 0.000 0.752 10 E HN 0.218 nan 8.360 nan 0.000 0.447 11 L N 1.142 122.393 121.223 0.047 0.000 2.043 11 L HA -0.176 4.172 4.340 0.012 0.000 0.212 11 L C 2.387 179.269 176.870 0.020 0.000 1.075 11 L CA 2.270 57.138 54.840 0.046 0.000 0.752 11 L CB -0.543 41.560 42.059 0.073 0.000 0.891 11 L HN 0.313 nan 8.230 nan 0.000 0.432 12 E N -1.040 119.170 120.200 0.017 0.000 2.072 12 E HA -0.234 4.123 4.350 0.012 0.000 0.191 12 E C 2.161 178.763 176.600 0.002 0.000 0.985 12 E CA 0.957 57.363 56.400 0.010 0.000 0.801 12 E CB -0.162 29.549 29.700 0.018 0.000 0.750 12 E HN 0.587 nan 8.360 nan 0.000 0.452 13 A N 0.728 123.549 122.820 0.002 0.000 1.958 13 A HA -0.240 4.087 4.320 0.012 0.000 0.221 13 A C 2.245 179.821 177.584 -0.013 0.000 1.178 13 A CA 2.410 54.444 52.037 -0.006 0.000 0.642 13 A CB -0.531 18.465 19.000 -0.005 0.000 0.816 13 A HN 0.425 nan 8.150 nan 0.000 0.453 14 S N -1.866 113.829 115.700 -0.010 0.000 2.511 14 S HA 0.157 4.634 4.470 0.012 0.000 0.214 14 S C 1.645 176.231 174.600 -0.022 0.000 0.997 14 S CA 0.198 58.389 58.200 -0.015 0.000 0.908 14 S CB -0.002 63.194 63.200 -0.006 0.000 0.803 14 S HN 0.617 nan 8.310 nan 0.000 0.504 15 R N 0.382 120.871 120.500 -0.019 0.000 2.189 15 R HA 0.390 4.737 4.340 0.012 0.000 0.203 15 R C 0.236 176.512 176.300 -0.040 0.000 1.012 15 R CA 0.150 56.235 56.100 -0.025 0.000 1.015 15 R CB -0.128 30.162 30.300 -0.016 0.000 0.938 15 R HN 0.348 nan 8.270 nan 0.000 0.472 16 L N 1.022 122.218 121.223 -0.045 0.000 2.439 16 L HA 0.319 4.666 4.340 0.012 0.000 0.261 16 L C 0.589 177.376 176.870 -0.138 0.000 1.153 16 L CA -0.817 53.981 54.840 -0.070 0.000 0.808 16 L CB 0.608 42.640 42.059 -0.044 0.000 1.126 16 L HN 0.083 nan 8.230 nan 0.000 0.460 17 A N 2.444 125.126 122.820 -0.231 0.000 2.492 17 A HA 0.191 4.519 4.320 0.012 0.000 0.236 17 A C -1.650 175.655 177.584 -0.464 0.000 1.078 17 A CA -0.769 50.985 52.037 -0.471 0.000 0.773 17 A CB -0.335 18.111 19.000 -0.922 0.000 1.023 17 A HN 0.638 nan 8.150 nan 0.000 0.504 18 P HA -0.151 nan 4.420 nan 0.000 0.217 18 P C 0.705 177.907 177.300 -0.164 0.000 1.150 18 P CA 1.759 64.722 63.100 -0.229 0.000 0.832 18 P CB -0.167 31.454 31.700 -0.132 0.000 0.787 19 Y N -1.534 118.766 120.300 0.001 0.000 2.529 19 Y HA 0.509 5.066 4.550 0.012 0.000 0.290 19 Y C 0.930 176.831 175.900 0.002 0.000 1.177 19 Y CA -1.313 56.784 58.100 -0.005 0.000 1.305 19 Y CB -1.610 36.838 38.460 -0.020 0.000 1.047 19 Y HN -0.180 nan 8.280 nan 0.000 0.522 20 A N 1.202 124.026 122.820 0.007 0.000 2.371 20 A HA 0.327 4.654 4.320 0.012 0.000 0.257 20 A C -0.053 177.568 177.584 0.061 0.000 1.089 20 A CA -0.616 51.461 52.037 0.066 0.000 0.794 20 A CB 0.291 19.279 19.000 -0.021 0.000 1.029 20 A HN 0.454 nan 8.150 nan 0.000 0.488 21 Q N 0.705 120.553 119.800 0.080 0.000 2.304 21 Q HA 0.385 4.732 4.340 0.012 0.000 0.260 21 Q C -0.935 175.151 176.000 0.143 0.000 0.965 21 Q CA 0.479 56.346 55.803 0.107 0.000 0.898 21 Q CB 0.456 29.256 28.738 0.103 0.000 1.196 21 Q HN 0.437 nan 8.270 nan 0.000 0.402 22 K N 2.743 123.217 120.400 0.124 0.000 2.185 22 K HA 0.497 4.825 4.320 0.012 0.000 0.269 22 K C 0.297 176.954 176.600 0.096 0.000 0.987 22 K CA 0.227 56.574 56.287 0.100 0.000 0.865 22 K CB 1.542 34.063 32.500 0.035 0.000 1.090 22 K HN 0.709 nan 8.250 nan 0.000 0.450 23 A N 3.452 126.282 122.820 0.016 0.000 2.024 23 A HA -0.189 4.138 4.320 0.012 0.000 0.220 23 A C 2.020 179.479 177.584 -0.207 0.000 1.164 23 A CA 1.578 53.411 52.037 -0.340 0.000 0.643 23 A CB -0.397 18.304 19.000 -0.498 0.000 0.806 23 A HN 0.797 nan 8.150 nan 0.000 0.451 24 R N 0.183 120.626 120.500 -0.095 0.000 2.091 24 R HA -0.167 4.180 4.340 0.012 0.000 0.238 24 R C 0.049 176.318 176.300 -0.051 0.000 1.136 24 R CA 1.885 57.945 56.100 -0.066 0.000 0.959 24 R CB -0.362 29.916 30.300 -0.036 0.000 0.856 24 R HN 0.395 nan 8.270 nan 0.000 0.437 25 D N 0.829 121.214 120.400 -0.024 0.000 2.352 25 D HA 0.001 4.649 4.640 0.012 0.000 0.236 25 D C -0.011 176.286 176.300 -0.005 0.000 1.148 25 D CA 0.260 54.253 54.000 -0.012 0.000 0.844 25 D CB 0.248 41.052 40.800 0.007 0.000 0.933 25 D HN 0.122 nan 8.370 nan 0.000 0.507 26 T N 0.303 114.844 114.554 -0.021 0.000 2.928 26 T HA 0.020 4.377 4.350 0.012 0.000 0.305 26 T C 1.350 176.041 174.700 -0.016 0.000 1.035 26 T CA -0.164 61.942 62.100 0.010 0.000 1.145 26 T CB 0.674 69.513 68.868 -0.048 0.000 0.963 26 T HN 0.053 nan 8.240 nan 0.000 0.545 27 R N 3.111 123.600 120.500 -0.019 0.000 2.323 27 R HA 0.199 4.547 4.340 0.012 0.000 0.198 27 R C 1.487 177.772 176.300 -0.024 0.000 0.988 27 R CA 0.345 56.386 56.100 -0.099 0.000 1.041 27 R CB -0.605 29.490 30.300 -0.342 0.000 0.926 27 R HN 0.971 nan 8.270 nan 0.000 0.476 28 G N 1.546 110.359 108.800 0.022 0.000 2.693 28 G HA2 -0.308 3.659 3.960 0.012 0.000 0.226 28 G HA3 -0.308 3.659 3.960 0.012 0.000 0.226 28 G C -0.739 174.189 174.900 0.046 0.000 1.354 28 G CA -0.618 44.490 45.100 0.013 0.000 0.873 28 G HN 0.313 nan 8.290 nan 0.000 0.562 29 R N -0.321 120.173 120.500 -0.011 0.000 2.691 29 R HA 0.709 5.056 4.340 0.012 0.000 0.259 29 R C 1.513 177.751 176.300 -0.104 0.000 1.048 29 R CA -0.275 55.796 56.100 -0.047 0.000 1.086 29 R CB 1.200 31.446 30.300 -0.090 0.000 1.166 29 R HN 0.944 nan 8.270 nan 0.000 0.526 30 A N 0.678 123.378 122.820 -0.200 0.000 1.930 30 A HA -0.004 4.324 4.320 0.012 0.000 0.215 30 A C 0.118 177.376 177.584 -0.543 0.000 1.176 30 A CA 0.989 52.800 52.037 -0.376 0.000 0.632 30 A CB -0.352 18.341 19.000 -0.513 0.000 0.819 30 A HN 0.674 nan 8.150 nan 0.000 0.445 31 H N -0.452 118.501 119.070 -0.194 0.000 2.472 31 H HA 0.447 5.011 4.556 0.012 0.000 0.338 31 H C -2.589 172.662 175.328 -0.129 0.000 1.133 31 H CA -2.090 53.855 56.048 -0.172 0.000 1.216 31 H CB 0.916 30.491 29.762 -0.312 0.000 1.497 31 H HN 0.135 nan 8.280 nan 0.000 0.500 32 P HA 0.080 nan 4.420 nan 0.000 0.271 32 P C -0.708 176.628 177.300 0.060 0.000 1.220 32 P CA 0.011 63.134 63.100 0.038 0.000 0.768 32 P CB 1.289 33.017 31.700 0.048 0.000 0.848 33 E N 2.661 122.879 120.200 0.030 0.000 2.390 33 E HA 0.388 4.745 4.350 0.012 0.000 0.277 33 E C -2.335 174.279 176.600 0.023 0.000 0.939 33 E CA -1.932 54.494 56.400 0.044 0.000 0.769 33 E CB 1.841 31.556 29.700 0.025 0.000 1.251 33 E HN 0.454 nan 8.360 nan 0.000 0.450 34 P HA 0.172 nan 4.420 nan 0.000 0.280 34 P C -0.660 176.643 177.300 0.004 0.000 1.244 34 P CA -0.230 62.880 63.100 0.015 0.000 0.784 34 P CB 0.913 32.627 31.700 0.022 0.000 0.913 35 E N 0.790 120.983 120.200 -0.012 0.000 2.478 35 E HA 0.083 4.440 4.350 0.012 0.000 0.262 35 E C 0.113 176.702 176.600 -0.018 0.000 1.243 35 E CA 0.604 56.990 56.400 -0.023 0.000 1.039 35 E CB 0.158 29.835 29.700 -0.038 0.000 0.983 35 E HN 0.350 nan 8.360 nan 0.000 0.479 36 S N 1.384 117.070 115.700 -0.023 0.000 2.525 36 S HA 0.121 4.598 4.470 0.012 0.000 0.278 36 S C 0.799 175.367 174.600 -0.053 0.000 1.234 36 S CA -0.778 57.417 58.200 -0.009 0.000 1.058 36 S CB 0.965 64.173 63.200 0.014 0.000 0.983 36 S HN 0.365 nan 8.310 nan 0.000 0.495 37 L N 2.181 123.366 121.223 -0.064 0.000 1.994 37 L HA 0.050 4.398 4.340 0.012 0.000 0.208 37 L C -0.156 176.443 176.870 -0.451 0.000 1.071 37 L CA 2.108 56.802 54.840 -0.244 0.000 0.745 37 L CB -0.556 41.394 42.059 -0.182 0.000 0.892 37 L HN 0.646 nan 8.230 nan 0.000 0.431 38 Y N -1.094 119.218 120.300 0.021 0.000 2.587 38 Y HA 0.560 5.117 4.550 0.012 0.000 0.337 38 Y C 0.310 176.224 175.900 0.024 0.000 1.065 38 Y CA -1.209 56.910 58.100 0.032 0.000 1.126 38 Y CB 0.903 39.388 38.460 0.040 0.000 1.279 38 Y HN 0.054 nan 8.280 nan 0.000 0.489 39 R N 0.801 121.408 120.500 0.177 0.000 1.000 39 R HA -0.104 4.243 4.340 0.012 0.000 0.430 39 R C -1.375 174.947 176.300 0.038 0.000 1.348 39 R CA 0.387 56.546 56.100 0.099 0.000 0.950 39 R CB -0.916 29.442 30.300 0.096 0.000 3.022 39 R HN 0.988 nan 8.270 nan 0.000 0.515 40 T N 2.493 117.058 114.554 0.019 0.000 2.816 40 T HA 0.429 4.786 4.350 0.012 0.000 0.282 40 T C -1.682 172.976 174.700 -0.069 0.000 0.993 40 T CA -1.028 61.048 62.100 -0.041 0.000 0.994 40 T CB 1.224 70.063 68.868 -0.050 0.000 1.025 40 T HN 0.427 nan 8.240 nan 0.000 0.529 41 P HA -0.095 nan 4.420 nan 0.000 0.216 41 P C 0.929 178.187 177.300 -0.069 0.000 1.153 41 P CA 1.222 64.217 63.100 -0.176 0.000 0.858 41 P CB -0.164 31.341 31.700 -0.326 0.000 0.789 42 Y N -0.375 119.927 120.300 0.004 0.000 2.314 42 Y HA -0.094 4.464 4.550 0.012 0.000 0.293 42 Y C 2.501 178.401 175.900 -0.000 0.000 1.129 42 Y CA 0.555 58.655 58.100 -0.001 0.000 1.201 42 Y CB -1.547 36.911 38.460 -0.003 0.000 0.999 42 Y HN 0.085 nan 8.280 nan 0.000 0.541 43 Q N 0.258 120.142 119.800 0.140 0.000 2.096 43 Q HA -0.238 4.110 4.340 0.012 0.000 0.204 43 Q C 2.285 178.329 176.000 0.073 0.000 0.982 43 Q CA 1.677 57.532 55.803 0.087 0.000 0.850 43 Q CB -0.158 28.619 28.738 0.064 0.000 0.901 43 Q HN 0.439 nan 8.270 nan 0.000 0.422 44 K N 0.614 121.052 120.400 0.065 0.000 2.002 44 K HA -0.203 4.125 4.320 0.012 0.000 0.209 44 K C 1.496 178.133 176.600 0.063 0.000 1.048 44 K CA 1.841 58.160 56.287 0.054 0.000 0.930 44 K CB 0.053 32.571 32.500 0.030 0.000 0.714 44 K HN 0.078 nan 8.250 nan 0.000 0.438 45 D N -0.009 120.438 120.400 0.079 0.000 2.133 45 D HA -0.192 4.455 4.640 0.012 0.000 0.195 45 D C 1.928 178.260 176.300 0.055 0.000 0.997 45 D CA 1.073 55.118 54.000 0.075 0.000 0.840 45 D CB -0.130 40.735 40.800 0.109 0.000 0.947 45 D HN 0.246 nan 8.370 nan 0.000 0.452 46 R N 0.553 121.083 120.500 0.050 0.000 2.083 46 R HA -0.151 4.196 4.340 0.012 0.000 0.237 46 R C 1.403 177.704 176.300 0.003 0.000 1.137 46 R CA 1.633 57.738 56.100 0.008 0.000 0.951 46 R CB 0.003 30.310 30.300 0.012 0.000 0.851 46 R HN 0.073 nan 8.270 nan 0.000 0.434 47 D N 0.072 120.503 120.400 0.051 0.000 2.084 47 D HA -0.152 4.495 4.640 0.012 0.000 0.194 47 D C 2.099 178.505 176.300 0.176 0.000 0.990 47 D CA 1.258 55.323 54.000 0.107 0.000 0.826 47 D CB -0.200 40.654 40.800 0.090 0.000 0.971 47 D HN 0.292 nan 8.370 nan 0.000 0.453 48 R N 0.283 120.865 120.500 0.137 0.000 2.083 48 R HA -0.076 4.271 4.340 0.012 0.000 0.237 48 R C 2.638 179.034 176.300 0.160 0.000 1.137 48 R CA 0.762 56.974 56.100 0.188 0.000 0.951 48 R CB -0.417 29.982 30.300 0.165 0.000 0.851 48 R HN 0.251 nan 8.270 nan 0.000 0.434 49 I N 0.853 121.465 120.570 0.069 0.000 2.163 49 I HA -0.307 3.871 4.170 0.012 0.000 0.243 49 I C 2.434 178.469 176.117 -0.138 0.000 1.085 49 I CA 0.991 62.298 61.300 0.012 0.000 1.347 49 I CB -0.303 37.682 38.000 -0.025 0.000 1.044 49 I HN 0.221 nan 8.210 nan 0.000 0.408 50 L N 0.351 121.393 121.223 -0.301 0.000 2.189 50 L HA -0.260 4.088 4.340 0.012 0.000 0.214 50 L C 2.009 178.636 176.870 -0.405 0.000 1.097 50 L CA 2.193 56.637 54.840 -0.661 0.000 0.764 50 L CB -1.045 40.744 42.059 -0.449 0.000 0.900 50 L HN 0.397 nan 8.230 nan 0.000 0.436 51 H N -1.393 117.635 119.070 -0.070 0.000 2.551 51 H HA 0.068 4.631 4.556 0.012 0.000 0.271 51 H C 1.005 176.382 175.328 0.082 0.000 0.984 51 H CA 0.179 56.243 56.048 0.027 0.000 1.164 51 H CB 0.029 29.808 29.762 0.028 0.000 1.437 51 H HN 0.318 nan 8.280 nan 0.000 0.550 52 T N -2.611 112.059 114.554 0.193 0.000 2.802 52 T HA -0.010 4.347 4.350 0.012 0.000 0.305 52 T C 1.580 176.387 174.700 0.179 0.000 1.053 52 T CA 0.028 62.238 62.100 0.183 0.000 1.058 52 T CB 1.210 70.191 68.868 0.188 0.000 0.988 52 T HN 0.089 nan 8.240 nan 0.000 0.539 53 T N 1.302 115.936 114.554 0.133 0.000 2.777 53 T HA 0.013 4.370 4.350 0.012 0.000 0.266 53 T C 2.432 177.200 174.700 0.114 0.000 1.040 53 T CA 1.147 63.311 62.100 0.106 0.000 1.141 53 T CB -0.791 68.116 68.868 0.064 0.000 0.868 53 T HN 0.793 nan 8.240 nan 0.000 0.444 54 A N 0.940 123.833 122.820 0.122 0.000 1.940 54 A HA -0.054 4.274 4.320 0.012 0.000 0.219 54 A C 2.007 179.659 177.584 0.114 0.000 1.176 54 A CA 1.361 53.462 52.037 0.107 0.000 0.631 54 A CB -0.941 18.129 19.000 0.117 0.000 0.814 54 A HN 0.510 nan 8.150 nan 0.000 0.446 55 F N 0.247 120.223 119.950 0.043 0.000 2.186 55 F HA -0.096 4.438 4.527 0.012 0.000 0.299 55 F C 2.347 178.153 175.800 0.010 0.000 1.090 55 F CA 1.384 59.399 58.000 0.025 0.000 1.307 55 F CB -0.019 38.994 39.000 0.021 0.000 1.019 55 F HN 0.027 nan 8.300 nan 0.000 0.489 56 R N 0.690 121.293 120.500 0.170 0.000 2.120 56 R HA -0.084 4.263 4.340 0.012 0.000 0.234 56 R C 2.147 178.458 176.300 0.017 0.000 1.123 56 R CA 1.170 57.328 56.100 0.095 0.000 0.975 56 R CB -0.784 29.609 30.300 0.155 0.000 0.866 56 R HN 0.367 nan 8.270 nan 0.000 0.446 57 R N 0.315 120.833 120.500 0.029 0.000 2.276 57 R HA 0.096 4.443 4.340 0.012 0.000 0.203 57 R C 2.147 178.412 176.300 -0.059 0.000 1.017 57 R CA 0.291 56.426 56.100 0.059 0.000 1.010 57 R CB -0.145 30.187 30.300 0.053 0.000 0.900 57 R HN 0.158 nan 8.270 nan 0.000 0.469 58 L N 0.401 121.503 121.223 -0.201 0.000 2.191 58 L HA -0.147 4.200 4.340 0.012 0.000 0.212 58 L C 2.234 178.925 176.870 -0.298 0.000 1.103 58 L CA 1.179 55.863 54.840 -0.261 0.000 0.769 58 L CB -0.302 41.503 42.059 -0.423 0.000 0.908 58 L HN 0.236 nan 8.230 nan 0.000 0.438 59 E N -0.238 119.713 120.200 -0.414 0.000 2.418 59 E HA -0.147 4.211 4.350 0.012 0.000 0.197 59 E C 0.463 176.614 176.600 -0.748 0.000 1.026 59 E CA 0.614 56.657 56.400 -0.595 0.000 0.862 59 E CB 0.255 29.503 29.700 -0.752 0.000 0.799 59 E HN 0.575 nan 8.360 nan 0.000 0.518 60 Y N -0.277 119.988 120.300 -0.059 0.000 2.713 60 Y HA 0.362 4.919 4.550 0.013 0.000 0.269 60 Y C -0.647 175.223 175.900 -0.050 0.000 1.106 60 Y CA -0.598 57.485 58.100 -0.029 0.000 1.174 60 Y CB 0.839 39.296 38.460 -0.004 0.000 1.186 60 Y HN -0.280 nan 8.280 nan 0.000 0.555 61 K N 0.504 120.893 120.400 -0.018 0.000 2.507 61 K HA 0.418 4.746 4.320 0.012 0.000 0.251 61 K C -0.648 175.900 176.600 -0.087 0.000 0.943 61 K CA -0.527 55.723 56.287 -0.061 0.000 0.794 61 K CB 2.232 34.685 32.500 -0.079 0.000 1.188 61 K HN -0.091 nan 8.250 nan 0.000 0.428 62 T N 1.824 116.322 114.554 -0.093 0.000 2.882 62 T HA 0.095 4.453 4.350 0.012 0.000 0.287 62 T C -0.247 174.390 174.700 -0.105 0.000 1.014 62 T CA -0.230 61.816 62.100 -0.089 0.000 1.049 62 T CB 0.997 69.802 68.868 -0.105 0.000 1.001 62 T HN 0.383 nan 8.240 nan 0.000 0.525 63 Q N 1.549 121.291 119.800 -0.097 0.000 2.256 63 Q HA 0.517 4.864 4.340 0.012 0.000 0.254 63 Q C 0.310 176.293 176.000 -0.028 0.000 0.916 63 Q CA 0.000 55.712 55.803 -0.153 0.000 0.932 63 Q CB 0.325 28.919 28.738 -0.240 0.000 1.207 63 Q HN 0.570 nan 8.270 nan 0.000 0.426 64 V N 1.049 121.032 119.914 0.116 0.000 0.652 64 V HA -0.348 3.779 4.120 0.012 0.000 0.092 64 V C -0.150 175.978 176.094 0.056 0.000 1.294 64 V CA 1.555 64.002 62.300 0.245 0.000 3.220 64 V CB -2.078 29.808 31.823 0.105 0.000 0.454 64 V HN 0.768 nan 8.190 nan 0.000 0.449 65 L N 0.913 122.028 121.223 -0.180 0.000 2.298 65 L HA 0.952 5.300 4.340 0.012 0.000 0.268 65 L C -2.556 174.106 176.870 -0.345 0.000 1.010 65 L CA -2.249 52.401 54.840 -0.317 0.000 0.812 65 L CB -0.279 41.430 42.059 -0.584 0.000 1.331 65 L HN 0.336 nan 8.230 nan 0.000 0.450 66 P HA 0.056 nan 4.420 nan 0.000 0.269 66 P C 0.685 177.472 177.300 -0.856 0.000 1.215 66 P CA 0.289 63.015 63.100 -0.622 0.000 0.780 66 P CB 0.434 31.563 31.700 -0.952 0.000 0.898 67 G N 2.640 110.996 108.800 -0.740 0.000 2.908 67 G HA2 -0.239 3.729 3.960 0.012 0.000 0.218 67 G HA3 -0.239 3.729 3.960 0.012 0.000 0.218 67 G C -0.123 174.618 174.900 -0.265 0.000 1.311 67 G CA 0.893 45.782 45.100 -0.353 0.000 0.787 67 G HN 0.749 nan 8.290 nan 0.000 0.700 68 W N 0.650 122.002 121.300 0.086 0.000 2.579 68 W HA 0.442 5.109 4.660 0.012 0.000 0.335 68 W C 0.273 176.838 176.519 0.078 0.000 1.143 68 W CA -1.038 56.350 57.345 0.073 0.000 1.323 68 W CB -0.005 29.485 29.460 0.049 0.000 1.161 68 W HN 0.424 nan 8.180 nan 0.000 0.567 74 R N 0.271 120.844 120.500 0.120 0.000 2.679 74 R HA 0.406 4.754 4.340 0.012 0.000 0.268 74 R C 0.091 176.415 176.300 0.040 0.000 1.044 74 R CA -0.082 56.056 56.100 0.064 0.000 1.105 74 R CB 0.941 31.291 30.300 0.084 0.000 0.989 74 R HN 0.578 nan 8.270 nan 0.000 0.447 75 T N 0.099 114.654 114.554 0.000 0.000 2.824 75 T HA 0.164 4.521 4.350 0.012 0.000 0.277 75 T C 1.328 175.996 174.700 -0.053 0.000 0.975 75 T CA -0.594 61.479 62.100 -0.046 0.000 0.966 75 T CB 0.877 69.691 68.868 -0.091 0.000 1.054 75 T HN 0.698 nan 8.240 nan 0.000 0.533 76 R N 0.171 120.612 120.500 -0.098 0.000 2.115 76 R HA -0.015 4.332 4.340 0.012 0.000 0.226 76 R C 2.114 178.358 176.300 -0.093 0.000 1.100 76 R CA 0.736 56.779 56.100 -0.095 0.000 0.980 76 R CB -0.469 29.752 30.300 -0.131 0.000 0.875 76 R HN 0.446 nan 8.270 nan 0.000 0.445 77 L N 0.756 121.874 121.223 -0.174 0.000 1.994 77 L HA -0.141 4.206 4.340 0.012 0.000 0.208 77 L C 1.934 178.747 176.870 -0.095 0.000 1.071 77 L CA 2.008 56.712 54.840 -0.227 0.000 0.745 77 L CB -0.897 40.986 42.059 -0.293 0.000 0.892 77 L HN 0.010 nan 8.230 nan 0.000 0.431 78 T N -1.565 112.960 114.554 -0.049 0.000 2.759 78 T HA -0.253 4.105 4.350 0.012 0.000 0.269 78 T C 1.778 176.511 174.700 0.055 0.000 1.042 78 T CA 1.713 63.821 62.100 0.013 0.000 1.140 78 T CB -0.437 68.447 68.868 0.027 0.000 0.864 78 T HN 0.627 nan 8.240 nan 0.000 0.455 79 H N 0.850 119.896 119.070 -0.040 0.000 2.321 79 H HA -0.052 4.511 4.556 0.012 0.000 0.300 79 H C 2.289 177.584 175.328 -0.055 0.000 1.087 79 H CA 2.024 58.028 56.048 -0.073 0.000 1.319 79 H CB -0.520 29.140 29.762 -0.171 0.000 1.379 79 H HN 0.166 nan 8.280 nan 0.000 0.501 80 T N 1.022 115.543 114.554 -0.054 0.000 2.720 80 T HA -0.121 4.236 4.350 0.012 0.000 0.268 80 T C 2.202 176.882 174.700 -0.033 0.000 1.037 80 T CA 1.432 63.517 62.100 -0.026 0.000 1.144 80 T CB -0.290 68.604 68.868 0.044 0.000 0.864 80 T HN 0.258 nan 8.240 nan 0.000 0.444 81 L N 0.600 121.815 121.223 -0.014 0.000 2.083 81 L HA -0.095 4.252 4.340 0.012 0.000 0.209 81 L C 2.747 179.593 176.870 -0.039 0.000 1.083 81 L CA 1.299 56.144 54.840 0.008 0.000 0.752 81 L CB -0.482 41.594 42.059 0.029 0.000 0.899 81 L HN 0.251 nan 8.230 nan 0.000 0.433 82 E N 0.275 120.417 120.200 -0.097 0.000 2.072 82 E HA -0.140 4.218 4.350 0.012 0.000 0.190 82 E C 2.098 178.577 176.600 -0.202 0.000 0.982 82 E CA 1.055 57.367 56.400 -0.146 0.000 0.803 82 E CB -0.065 29.480 29.700 -0.260 0.000 0.755 82 E HN 0.169 nan 8.360 nan 0.000 0.453 83 V N 1.022 120.767 119.914 -0.282 0.000 2.295 83 V HA -0.274 3.854 4.120 0.012 0.000 0.246 83 V C 2.413 178.425 176.094 -0.136 0.000 1.049 83 V CA 1.861 64.022 62.300 -0.232 0.000 1.024 83 V CB -1.079 30.610 31.823 -0.222 0.000 0.648 83 V HN 0.455 nan 8.190 nan 0.000 0.447 84 A N -0.944 121.822 122.820 -0.090 0.000 1.908 84 A HA -0.273 4.055 4.320 0.012 0.000 0.218 84 A C 2.217 179.771 177.584 -0.049 0.000 1.181 84 A CA 1.860 53.864 52.037 -0.054 0.000 0.627 84 A CB -0.449 18.547 19.000 -0.007 0.000 0.818 84 A HN 0.560 nan 8.150 nan 0.000 0.445 85 Q N -0.633 119.140 119.800 -0.045 0.000 2.083 85 Q HA -0.060 4.287 4.340 0.012 0.000 0.198 85 Q C 2.331 178.311 176.000 -0.033 0.000 0.969 85 Q CA 1.472 57.258 55.803 -0.030 0.000 0.838 85 Q CB -0.435 28.294 28.738 -0.015 0.000 0.900 85 Q HN 0.499 nan 8.270 nan 0.000 0.436 86 V N 1.501 121.385 119.914 -0.050 0.000 2.427 86 V HA -0.211 3.916 4.120 0.012 0.000 0.248 86 V C 2.487 178.558 176.094 -0.037 0.000 1.051 86 V CA 1.998 64.276 62.300 -0.038 0.000 1.048 86 V CB -0.571 31.220 31.823 -0.053 0.000 0.666 86 V HN 0.431 nan 8.190 nan 0.000 0.456 87 S N -0.136 115.528 115.700 -0.059 0.000 2.425 87 S HA -0.105 4.372 4.470 0.012 0.000 0.225 87 S C 2.050 176.623 174.600 -0.045 0.000 1.024 87 S CA 0.625 58.789 58.200 -0.060 0.000 0.951 87 S CB -0.361 62.781 63.200 -0.096 0.000 0.796 87 S HN 0.515 nan 8.310 nan 0.000 0.498 88 R N 1.002 121.477 120.500 -0.042 0.000 2.096 88 R HA 0.028 4.375 4.340 0.012 0.000 0.235 88 R C 2.725 179.014 176.300 -0.018 0.000 1.127 88 R CA 1.303 57.385 56.100 -0.030 0.000 0.968 88 R CB -0.537 29.748 30.300 -0.025 0.000 0.861 88 R HN 0.520 nan 8.270 nan 0.000 0.440 89 S N 0.541 116.232 115.700 -0.015 0.000 2.368 89 S HA -0.047 4.430 4.470 0.012 0.000 0.224 89 S C 1.867 176.465 174.600 -0.003 0.000 1.029 89 S CA 0.917 59.113 58.200 -0.007 0.000 0.988 89 S CB -0.025 63.173 63.200 -0.003 0.000 0.838 89 S HN 0.202 nan 8.310 nan 0.000 0.462 90 I N 1.355 121.923 120.570 -0.004 0.000 2.353 90 I HA -0.068 4.110 4.170 0.012 0.000 0.248 90 I C 2.719 178.841 176.117 0.008 0.000 1.119 90 I CA 0.865 62.167 61.300 0.002 0.000 1.417 90 I CB -0.476 37.523 38.000 -0.000 0.000 1.078 90 I HN 0.347 nan 8.210 nan 0.000 0.421 91 A N 1.051 123.872 122.820 0.001 0.000 1.858 91 A HA -0.255 4.073 4.320 0.012 0.000 0.216 91 A C 2.435 180.030 177.584 0.019 0.000 1.190 91 A CA 1.856 53.900 52.037 0.010 0.000 0.617 91 A CB -0.702 18.293 19.000 -0.009 0.000 0.827 91 A HN 0.314 nan 8.150 nan 0.000 0.443 92 R N -0.370 120.134 120.500 0.006 0.000 2.096 92 R HA -0.161 4.186 4.340 0.012 0.000 0.240 92 R C 2.223 178.528 176.300 0.008 0.000 1.139 92 R CA 1.649 57.751 56.100 0.003 0.000 0.952 92 R CB -0.455 29.842 30.300 -0.005 0.000 0.854 92 R HN 0.448 nan 8.270 nan 0.000 0.436 93 A N 0.407 123.231 122.820 0.007 0.000 2.019 93 A HA -0.081 4.247 4.320 0.012 0.000 0.219 93 A C 1.869 179.467 177.584 0.024 0.000 1.164 93 A CA 1.096 53.135 52.037 0.004 0.000 0.644 93 A CB -0.202 18.796 19.000 -0.003 0.000 0.805 93 A HN 0.381 nan 8.150 nan 0.000 0.449 94 L N -1.582 119.677 121.223 0.059 0.000 2.640 94 L HA 0.275 4.622 4.340 0.012 0.000 0.230 94 L C 1.485 178.452 176.870 0.161 0.000 1.123 94 L CA 0.377 55.301 54.840 0.139 0.000 0.900 94 L CB -0.001 42.154 42.059 0.161 0.000 1.146 94 L HN 0.509 nan 8.230 nan 0.000 0.484 95 G N 0.935 109.773 108.800 0.063 0.000 2.160 95 G HA2 -0.275 3.693 3.960 0.012 0.000 0.251 95 G HA3 -0.275 3.693 3.960 0.012 0.000 0.251 95 G C 0.201 175.105 174.900 0.007 0.000 1.008 95 G CA 0.105 45.207 45.100 0.004 0.000 0.724 95 G HN 0.246 nan 8.290 nan 0.000 0.514 96 L N -0.289 120.972 121.223 0.064 0.000 2.468 96 L HA 0.357 4.704 4.340 0.012 0.000 0.254 96 L C 1.083 177.969 176.870 0.026 0.000 1.171 96 L CA -1.047 53.833 54.840 0.066 0.000 0.809 96 L CB 0.384 42.495 42.059 0.088 0.000 1.155 96 L HN 0.132 nan 8.230 nan 0.000 0.473 97 N N 1.183 119.897 118.700 0.024 0.000 2.416 97 N HA -0.057 4.691 4.740 0.012 0.000 0.265 97 N C 0.577 176.081 175.510 -0.009 0.000 1.195 97 N CA 0.431 53.496 53.050 0.025 0.000 0.943 97 N CB 0.969 39.484 38.487 0.048 0.000 1.115 97 N HN 0.603 nan 8.380 nan 0.000 0.481 98 E N 2.444 122.645 120.200 0.002 0.000 2.107 98 E HA -0.132 4.226 4.350 0.012 0.000 0.191 98 E C 0.294 176.882 176.600 -0.020 0.000 0.982 98 E CA 0.839 57.231 56.400 -0.013 0.000 0.809 98 E CB 0.354 30.051 29.700 -0.006 0.000 0.756 98 E HN 0.584 nan 8.360 nan 0.000 0.459 99 D N 0.631 121.040 120.400 0.015 0.000 2.117 99 D HA -0.159 4.489 4.640 0.012 0.000 0.198 99 D C 2.012 178.282 176.300 -0.050 0.000 0.982 99 D CA 0.550 54.569 54.000 0.031 0.000 0.828 99 D CB -0.174 40.702 40.800 0.127 0.000 0.967 99 D HN 0.160 nan 8.370 nan 0.000 0.464 100 L N 1.087 122.207 121.223 -0.171 0.000 2.017 100 L HA -0.130 4.218 4.340 0.012 0.000 0.208 100 L C 2.181 178.893 176.870 -0.264 0.000 1.073 100 L CA 1.769 56.329 54.840 -0.467 0.000 0.745 100 L CB -1.021 40.605 42.059 -0.723 0.000 0.894 100 L HN -0.070 nan 8.230 nan 0.000 0.432 101 T N -0.607 113.843 114.554 -0.172 0.000 2.652 101 T HA -0.271 4.086 4.350 0.012 0.000 0.267 101 T C 1.737 176.362 174.700 -0.125 0.000 1.039 101 T CA 1.812 63.829 62.100 -0.138 0.000 1.153 101 T CB -0.279 68.534 68.868 -0.092 0.000 0.863 101 T HN 0.526 nan 8.240 nan 0.000 0.428 102 E N 0.932 121.079 120.200 -0.088 0.000 2.077 102 E HA -0.137 4.221 4.350 0.012 0.000 0.193 102 E C 2.393 178.955 176.600 -0.063 0.000 0.989 102 E CA 1.051 57.413 56.400 -0.064 0.000 0.800 102 E CB -0.266 29.412 29.700 -0.038 0.000 0.746 102 E HN 0.470 nan 8.360 nan 0.000 0.452 103 A N 0.815 123.590 122.820 -0.074 0.000 1.933 103 A HA -0.164 4.164 4.320 0.012 0.000 0.218 103 A C 2.140 179.683 177.584 -0.069 0.000 1.175 103 A CA 1.389 53.389 52.037 -0.061 0.000 0.628 103 A CB -0.555 18.411 19.000 -0.058 0.000 0.814 103 A HN 0.355 nan 8.150 nan 0.000 0.444 104 I N -0.515 119.979 120.570 -0.126 0.000 2.286 104 I HA -0.200 3.978 4.170 0.012 0.000 0.245 104 I C 2.940 178.975 176.117 -0.137 0.000 1.104 104 I CA 0.914 62.118 61.300 -0.160 0.000 1.397 104 I CB -0.342 37.508 38.000 -0.250 0.000 1.072 104 I HN 0.329 nan 8.210 nan 0.000 0.417 105 A N 0.946 123.672 122.820 -0.157 0.000 1.978 105 A HA -0.142 4.185 4.320 0.012 0.000 0.220 105 A C 2.259 179.915 177.584 0.121 0.000 1.170 105 A CA 1.403 53.349 52.037 -0.152 0.000 0.636 105 A CB -0.795 18.123 19.000 -0.137 0.000 0.810 105 A HN 0.417 nan 8.150 nan 0.000 0.448 106 L N -0.053 121.239 121.223 0.114 0.000 2.313 106 L HA -0.070 4.277 4.340 0.012 0.000 0.214 106 L C 2.462 179.510 176.870 0.297 0.000 1.119 106 L CA 1.359 56.337 54.840 0.231 0.000 0.809 106 L CB -0.145 41.968 42.059 0.090 0.000 0.933 106 L HN 0.609 nan 8.230 nan 0.000 0.449 107 S N -2.506 113.319 115.700 0.209 0.000 2.549 107 S HA -0.063 4.414 4.470 0.012 0.000 0.225 107 S C 1.719 176.420 174.600 0.168 0.000 1.039 107 S CA 0.048 58.356 58.200 0.179 0.000 0.942 107 S CB -0.355 62.902 63.200 0.095 0.000 0.881 107 S HN 0.636 nan 8.310 nan 0.000 0.503 108 H N 0.530 119.610 119.070 0.017 0.000 2.456 108 H HA 0.159 4.722 4.556 0.013 0.000 0.296 108 H C 0.730 176.159 175.328 0.168 0.000 1.079 108 H CA 1.487 57.555 56.048 0.033 0.000 1.322 108 H CB -0.244 29.461 29.762 -0.096 0.000 1.388 108 H HN 0.255 nan 8.280 nan 0.000 0.538 109 D N 0.155 120.339 120.400 -0.360 0.000 2.368 109 D HA 0.091 4.738 4.640 0.012 0.000 0.218 109 D C 1.595 177.924 176.300 0.048 0.000 1.112 109 D CA -0.055 53.846 54.000 -0.164 0.000 0.834 109 D CB 0.313 40.982 40.800 -0.218 0.000 0.953 109 D HN 0.445 nan 8.370 nan 0.000 0.505 110 L N -0.157 121.099 121.223 0.055 0.000 2.265 110 L HA -0.011 4.337 4.340 0.012 0.000 0.215 110 L C 2.075 178.994 176.870 0.082 0.000 1.117 110 L CA 1.025 55.914 54.840 0.083 0.000 0.782 110 L CB -0.111 42.017 42.059 0.115 0.000 0.914 110 L HN 0.071 nan 8.230 nan 0.000 0.441 111 G N -2.300 106.530 108.800 0.049 0.000 3.141 111 G HA2 -0.002 3.965 3.960 0.012 0.000 0.218 111 G HA3 -0.002 3.965 3.960 0.012 0.000 0.218 111 G C 0.052 175.024 174.900 0.121 0.000 1.170 111 G CA -0.367 44.769 45.100 0.059 0.000 0.769 111 G HN 0.331 nan 8.290 nan 0.000 0.546 112 H N 1.575 120.727 119.070 0.136 0.000 2.732 112 H HA 0.241 4.805 4.556 0.012 0.000 0.351 112 H C -1.712 173.692 175.328 0.126 0.000 1.090 112 H CA -0.810 55.317 56.048 0.132 0.000 1.431 112 H CB 1.638 31.385 29.762 -0.025 0.000 1.447 112 H HN 0.137 nan 8.280 nan 0.000 0.582 113 P HA 0.159 nan 4.420 nan 0.000 0.279 113 P C -2.637 174.627 177.300 -0.060 0.000 1.276 113 P CA -1.821 61.304 63.100 0.043 0.000 0.801 113 P CB 0.407 32.055 31.700 -0.087 0.000 1.127 114 P HA -0.075 nan 4.420 nan 0.000 0.267 114 P C -0.122 176.791 177.300 -0.645 0.000 1.195 114 P CA 1.127 63.861 63.100 -0.610 0.000 0.773 114 P CB -0.178 30.934 31.700 -0.980 0.000 0.837 115 F N -1.761 118.159 119.950 -0.050 0.000 2.183 115 F HA -0.208 4.326 4.527 0.012 0.000 0.318 115 F C 1.373 177.115 175.800 -0.096 0.000 0.538 115 F CA 1.360 59.293 58.000 -0.112 0.000 0.912 115 F CB -2.286 36.662 39.000 -0.086 0.000 4.135 115 F HN 0.495 nan 8.300 nan 0.000 0.137 116 G N -2.317 106.589 108.800 0.177 0.000 3.366 116 G HA2 0.492 4.460 3.960 0.012 0.000 0.179 116 G HA3 0.492 4.460 3.960 0.012 0.000 0.179 116 G C 0.210 175.170 174.900 0.100 0.000 1.143 116 G CA 0.408 45.552 45.100 0.075 0.000 0.810 116 G HN 0.636 nan 8.290 nan 0.000 0.697 117 H N 0.134 119.215 119.070 0.018 0.000 2.252 117 H HA -0.140 4.423 4.556 0.012 0.000 0.292 117 H C 2.846 178.225 175.328 0.084 0.000 1.082 117 H CA 2.730 58.803 56.048 0.042 0.000 1.229 117 H CB -0.782 29.011 29.762 0.052 0.000 1.353 117 H HN 0.454 nan 8.280 nan 0.000 0.488 118 T N -0.205 114.478 114.554 0.215 0.000 2.714 118 T HA -0.238 4.119 4.350 0.012 0.000 0.268 118 T C 2.461 177.268 174.700 0.178 0.000 1.036 118 T CA 2.083 64.259 62.100 0.128 0.000 1.148 118 T CB -1.033 67.860 68.868 0.041 0.000 0.856 118 T HN 0.531 nan 8.240 nan 0.000 0.462 119 G N 0.685 109.613 108.800 0.214 0.000 2.529 119 G HA2 -0.334 3.634 3.960 0.012 0.000 0.219 119 G HA3 -0.334 3.634 3.960 0.012 0.000 0.219 119 G C 1.439 176.438 174.900 0.165 0.000 1.177 119 G CA 1.338 46.561 45.100 0.205 0.000 0.773 119 G HN 0.747 nan 8.290 nan 0.000 0.573 120 E N -0.602 119.758 120.200 0.267 0.000 2.072 120 E HA -0.227 4.131 4.350 0.012 0.000 0.191 120 E C 2.166 178.951 176.600 0.308 0.000 0.985 120 E CA 0.923 57.555 56.400 0.386 0.000 0.801 120 E CB -0.388 29.566 29.700 0.424 0.000 0.750 120 E HN 0.589 nan 8.360 nan 0.000 0.452 121 H N 0.689 119.850 119.070 0.151 0.000 2.267 121 H HA -0.130 4.434 4.556 0.012 0.000 0.297 121 H C 2.160 177.521 175.328 0.055 0.000 1.080 121 H CA 2.166 58.272 56.048 0.097 0.000 1.278 121 H CB -0.294 29.512 29.762 0.073 0.000 1.365 121 H HN 0.121 nan 8.280 nan 0.000 0.489 122 V N 1.155 121.232 119.914 0.271 0.000 2.282 122 V HA -0.259 3.869 4.120 0.012 0.000 0.249 122 V C 3.002 179.081 176.094 -0.023 0.000 1.057 122 V CA 1.723 64.100 62.300 0.128 0.000 1.032 122 V CB -0.800 31.078 31.823 0.090 0.000 0.645 122 V HN 0.224 nan 8.190 nan 0.000 0.447 123 L N 0.409 121.598 121.223 -0.058 0.000 2.141 123 L HA -0.105 4.243 4.340 0.012 0.000 0.209 123 L C 2.265 179.076 176.870 -0.097 0.000 1.094 123 L CA 1.802 56.520 54.840 -0.203 0.000 0.763 123 L CB -1.036 40.720 42.059 -0.504 0.000 0.908 123 L HN 0.427 nan 8.230 nan 0.000 0.437 124 N N -0.724 118.003 118.700 0.046 0.000 2.084 124 N HA -0.202 4.546 4.740 0.012 0.000 0.190 124 N C 1.817 177.306 175.510 -0.035 0.000 1.030 124 N CA 1.228 54.326 53.050 0.079 0.000 0.849 124 N CB 0.166 38.693 38.487 0.066 0.000 1.012 124 N HN 0.384 nan 8.380 nan 0.000 0.423 125 A N 1.736 124.497 122.820 -0.098 0.000 1.851 125 A HA -0.048 4.279 4.320 0.012 0.000 0.216 125 A C 1.156 178.665 177.584 -0.125 0.000 1.195 125 A CA 0.755 52.728 52.037 -0.107 0.000 0.622 125 A CB -0.794 18.152 19.000 -0.090 0.000 0.831 125 A HN 0.240 nan 8.150 nan 0.000 0.444 129 D N -0.019 120.347 120.400 -0.057 0.000 2.349 129 D HA 0.017 4.665 4.640 0.012 0.000 0.224 129 D C 0.287 176.351 176.300 -0.395 0.000 1.029 129 D CA 0.856 54.721 54.000 -0.225 0.000 0.879 129 D CB 0.226 40.844 40.800 -0.302 0.000 0.906 129 D HN 0.302 nan 8.370 nan 0.000 0.528 130 H N -2.220 116.893 119.070 0.071 0.000 2.581 130 H HA 0.451 5.014 4.556 0.012 0.000 0.275 130 H C 1.279 176.656 175.328 0.082 0.000 1.126 130 H CA 0.341 56.442 56.048 0.088 0.000 1.097 130 H CB 1.200 31.043 29.762 0.135 0.000 1.626 130 H HN 0.062 nan 8.280 nan 0.000 0.565 131 G N -0.431 108.440 108.800 0.118 0.000 2.201 131 G HA2 -0.028 3.939 3.960 0.012 0.000 0.212 131 G HA3 -0.028 3.939 3.960 0.012 0.000 0.212 131 G C 0.754 175.710 174.900 0.093 0.000 0.994 131 G CA -0.100 45.057 45.100 0.094 0.000 0.644 131 G HN 0.967 nan 8.290 nan 0.000 0.508 132 G N -0.875 107.996 108.800 0.117 0.000 2.877 132 G HA2 0.249 4.217 3.960 0.012 0.000 0.279 132 G HA3 0.249 4.217 3.960 0.012 0.000 0.279 132 G C -0.402 174.618 174.900 0.199 0.000 1.431 132 G CA 0.133 45.305 45.100 0.120 0.000 0.883 132 G HN 1.840 nan 8.290 nan 0.000 0.547 133 F N 0.521 120.481 119.950 0.016 0.000 2.585 133 F HA 0.667 5.202 4.527 0.013 0.000 0.319 133 F C -0.592 175.222 175.800 0.022 0.000 1.165 133 F CA -0.758 57.259 58.000 0.029 0.000 0.949 133 F CB 1.992 41.015 39.000 0.038 0.000 1.218 133 F HN 0.627 nan 8.300 nan 0.000 0.453 134 E N 4.571 124.418 120.200 -0.588 0.000 2.246 134 E HA 0.153 4.510 4.350 0.012 0.000 0.266 134 E C 0.048 176.243 176.600 -0.675 0.000 0.880 134 E CA -0.386 55.760 56.400 -0.424 0.000 0.762 134 E CB 1.105 30.662 29.700 -0.238 0.000 1.180 134 E HN 0.995 nan 8.360 nan 0.000 0.416 135 H N 3.850 122.586 119.070 -0.556 0.000 2.352 135 H HA -0.071 4.492 4.556 0.012 0.000 0.299 135 H C 0.841 175.945 175.328 -0.373 0.000 1.097 135 H CA 2.478 58.202 56.048 -0.540 0.000 1.311 135 H CB 0.070 29.434 29.762 -0.663 0.000 1.377 135 H HN 0.415 nan 8.280 nan 0.000 0.504 136 N N 0.714 118.943 118.700 -0.784 0.000 2.084 136 N HA -0.091 4.656 4.740 0.012 0.000 0.190 136 N C 2.169 177.524 175.510 -0.258 0.000 1.030 136 N CA 1.378 54.152 53.050 -0.461 0.000 0.849 136 N CB -0.274 37.941 38.487 -0.453 0.000 1.012 136 N HN 0.542 nan 8.380 nan 0.000 0.423 137 A N 0.604 123.259 122.820 -0.275 0.000 1.908 137 A HA -0.250 4.077 4.320 0.012 0.000 0.218 137 A C 2.188 179.678 177.584 -0.156 0.000 1.181 137 A CA 1.574 53.502 52.037 -0.181 0.000 0.627 137 A CB -0.652 18.236 19.000 -0.187 0.000 0.818 137 A HN 0.232 nan 8.150 nan 0.000 0.445 138 Q N -0.275 119.373 119.800 -0.253 0.000 2.079 138 Q HA -0.004 4.344 4.340 0.012 0.000 0.200 138 Q C 2.095 178.076 176.000 -0.033 0.000 0.974 138 Q CA 2.024 57.742 55.803 -0.143 0.000 0.840 138 Q CB -0.646 27.955 28.738 -0.228 0.000 0.898 138 Q HN 0.564 nan 8.270 nan 0.000 0.430 139 A N 0.194 122.979 122.820 -0.058 0.000 1.883 139 A HA -0.188 4.139 4.320 0.012 0.000 0.217 139 A C 2.108 179.706 177.584 0.022 0.000 1.186 139 A CA 1.687 53.724 52.037 0.000 0.000 0.624 139 A CB -0.920 18.074 19.000 -0.010 0.000 0.822 139 A HN 0.456 nan 8.150 nan 0.000 0.444 140 L N -1.029 120.194 121.223 -0.001 0.000 2.083 140 L HA -0.175 4.173 4.340 0.012 0.000 0.209 140 L C 2.778 179.689 176.870 0.069 0.000 1.083 140 L CA 1.682 56.539 54.840 0.027 0.000 0.752 140 L CB -0.482 41.591 42.059 0.022 0.000 0.899 140 L HN 0.511 nan 8.230 nan 0.000 0.433 141 R N 0.936 121.475 120.500 0.066 0.000 2.081 141 R HA -0.166 4.181 4.340 0.012 0.000 0.235 141 R C 2.288 178.682 176.300 0.157 0.000 1.131 141 R CA 1.532 57.705 56.100 0.122 0.000 0.960 141 R CB -0.273 30.096 30.300 0.116 0.000 0.856 141 R HN 0.288 nan 8.270 nan 0.000 0.436 142 I N 1.055 121.698 120.570 0.122 0.000 2.142 142 I HA -0.316 3.861 4.170 0.012 0.000 0.240 142 I C 2.212 178.408 176.117 0.132 0.000 1.078 142 I CA 1.362 62.735 61.300 0.122 0.000 1.343 142 I CB -0.198 37.867 38.000 0.108 0.000 1.046 142 I HN 0.237 nan 8.210 nan 0.000 0.405 143 L N -0.011 121.285 121.223 0.122 0.000 2.201 143 L HA -0.149 4.199 4.340 0.012 0.000 0.212 143 L C 2.388 179.347 176.870 0.149 0.000 1.105 143 L CA 1.681 56.597 54.840 0.127 0.000 0.775 143 L CB -0.690 41.424 42.059 0.091 0.000 0.913 143 L HN 0.444 nan 8.230 nan 0.000 0.440 144 T N -6.329 108.322 114.554 0.163 0.000 2.985 144 T HA 0.019 4.376 4.350 0.012 0.000 0.254 144 T C 1.269 176.137 174.700 0.280 0.000 1.021 144 T CA 0.310 62.526 62.100 0.194 0.000 0.957 144 T CB 0.214 69.175 68.868 0.155 0.000 1.047 144 T HN 0.365 nan 8.240 nan 0.000 0.511 145 H N -0.936 118.210 119.070 0.126 0.000 2.636 145 H HA 0.468 5.031 4.556 0.012 0.000 0.202 145 H C 1.276 176.668 175.328 0.108 0.000 0.870 145 H CA -0.007 56.112 56.048 0.119 0.000 0.943 145 H CB -0.252 29.569 29.762 0.099 0.000 1.259 145 H HN 0.054 nan 8.280 nan 0.000 0.440 146 L N 1.556 122.795 121.223 0.027 0.000 1.961 146 L HA 0.016 4.363 4.340 0.012 0.000 0.210 146 L C 0.444 177.303 176.870 -0.019 0.000 1.072 146 L CA 1.621 56.433 54.840 -0.046 0.000 0.749 146 L CB -0.760 41.333 42.059 0.057 0.000 0.889 146 L HN 0.362 nan 8.230 nan 0.000 0.432 147 E N -0.155 120.077 120.200 0.054 0.000 2.360 147 E HA 0.200 4.558 4.350 0.012 0.000 0.269 147 E C -0.879 175.764 176.600 0.071 0.000 1.022 147 E CA -0.163 56.276 56.400 0.064 0.000 0.887 147 E CB 1.408 31.171 29.700 0.105 0.000 0.990 147 E HN -0.077 nan 8.360 nan 0.000 0.426 148 V N 4.802 124.734 119.914 0.029 0.000 2.325 148 V HA 0.247 4.374 4.120 0.012 0.000 0.280 148 V C 0.483 176.554 176.094 -0.038 0.000 1.016 148 V CA -0.494 61.811 62.300 0.009 0.000 0.818 148 V CB 0.882 32.685 31.823 -0.033 0.000 1.019 148 V HN 0.677 nan 8.190 nan 0.000 0.434 149 R N 2.339 122.814 120.500 -0.041 0.000 2.509 149 R HA 0.353 4.700 4.340 0.012 0.000 0.297 149 R C -0.867 175.055 176.300 -0.629 0.000 0.951 149 R CA 0.003 55.938 56.100 -0.276 0.000 1.103 149 R CB 0.853 30.989 30.300 -0.273 0.000 1.283 149 R HN 0.608 nan 8.270 nan 0.000 0.534 150 Y N 1.401 121.550 120.300 -0.251 0.000 2.492 150 Y HA 0.399 4.956 4.550 0.012 0.000 0.346 150 Y C -2.289 173.294 175.900 -0.529 0.000 0.997 150 Y CA -2.897 54.959 58.100 -0.406 0.000 1.025 150 Y CB 1.681 39.772 38.460 -0.615 0.000 1.263 150 Y HN -0.133 nan 8.280 nan 0.000 0.454 151 P HA 0.326 nan 4.420 nan 0.000 0.277 151 P C 0.570 177.688 177.300 -0.304 0.000 1.240 151 P CA 0.482 63.447 63.100 -0.225 0.000 0.798 151 P CB 1.679 33.305 31.700 -0.123 0.000 0.979 152 G N 1.230 109.901 108.800 -0.216 0.000 2.254 152 G HA2 -0.165 3.803 3.960 0.012 0.000 0.225 152 G HA3 -0.165 3.803 3.960 0.012 0.000 0.225 152 G C -0.135 174.721 174.900 -0.073 0.000 1.003 152 G CA 0.158 45.188 45.100 -0.117 0.000 0.622 152 G HN 0.764 nan 8.290 nan 0.000 0.507 153 F N -1.270 118.616 119.950 -0.107 0.000 2.744 153 F HA 0.796 5.330 4.527 0.012 0.000 0.311 153 F C -0.398 175.338 175.800 -0.106 0.000 1.144 153 F CA -1.712 56.141 58.000 -0.245 0.000 0.938 153 F CB 0.467 39.049 39.000 -0.697 0.000 1.292 153 F HN 0.142 nan 8.300 nan 0.000 0.444 154 R N 1.289 121.922 120.500 0.222 0.000 2.543 154 R HA 0.722 5.069 4.340 0.012 0.000 0.268 154 R C 0.396 176.937 176.300 0.402 0.000 1.067 154 R CA -0.031 56.203 56.100 0.225 0.000 1.142 154 R CB 0.899 31.309 30.300 0.184 0.000 1.110 154 R HN 1.387 nan 8.270 nan 0.000 0.549 155 G N 0.115 109.103 108.800 0.313 0.000 2.741 155 G HA2 -0.251 3.716 3.960 0.012 0.000 0.222 155 G HA3 -0.251 3.716 3.960 0.012 0.000 0.222 155 G C -0.286 174.870 174.900 0.427 0.000 1.364 155 G CA -0.656 44.633 45.100 0.315 0.000 0.866 155 G HN 0.399 nan 8.290 nan 0.000 0.555 156 L N 0.965 122.361 121.223 0.287 0.000 2.640 156 L HA 0.348 4.696 4.340 0.012 0.000 0.230 156 L C 1.409 178.281 176.870 0.003 0.000 1.123 156 L CA 0.943 55.921 54.840 0.231 0.000 0.900 156 L CB -0.649 41.519 42.059 0.181 0.000 1.146 156 L HN 0.992 nan 8.230 nan 0.000 0.484 157 N N 0.315 118.962 118.700 -0.088 0.000 2.714 157 N HA -0.247 4.501 4.740 0.012 0.000 0.252 157 N C -0.345 175.078 175.510 -0.145 0.000 1.014 157 N CA 0.443 53.327 53.050 -0.277 0.000 0.735 157 N CB -1.179 36.795 38.487 -0.856 0.000 0.924 157 N HN 0.283 nan 8.380 nan 0.000 0.540 158 L N -0.399 120.798 121.223 -0.044 0.000 2.476 158 L HA 0.234 4.581 4.340 0.012 0.000 0.255 158 L C 1.569 178.450 176.870 0.019 0.000 1.218 158 L CA -0.097 54.741 54.840 -0.004 0.000 0.819 158 L CB 0.128 42.199 42.059 0.020 0.000 1.119 158 L HN 0.396 nan 8.230 nan 0.000 0.485 159 T N -2.745 111.851 114.554 0.070 0.000 2.932 159 T HA -0.064 4.294 4.350 0.012 0.000 0.312 159 T C 0.860 175.655 174.700 0.159 0.000 1.071 159 T CA -0.082 62.099 62.100 0.135 0.000 1.128 159 T CB 0.310 69.330 68.868 0.254 0.000 0.984 159 T HN 0.539 nan 8.240 nan 0.000 0.549 160 Y N 2.287 122.635 120.300 0.079 0.000 2.193 160 Y HA -0.227 4.331 4.550 0.013 0.000 0.285 160 Y C 2.415 178.339 175.900 0.040 0.000 1.166 160 Y CA 2.261 60.420 58.100 0.099 0.000 1.181 160 Y CB -0.166 38.364 38.460 0.115 0.000 0.976 160 Y HN 0.784 nan 8.280 nan 0.000 0.520 161 E N -0.690 119.660 120.200 0.249 0.000 2.106 161 E HA -0.148 4.209 4.350 0.012 0.000 0.192 161 E C 2.408 178.928 176.600 -0.133 0.000 0.984 161 E CA 1.396 57.848 56.400 0.087 0.000 0.806 161 E CB -0.941 28.852 29.700 0.156 0.000 0.750 161 E HN 0.466 nan 8.360 nan 0.000 0.458 162 V N 1.929 121.777 119.914 -0.110 0.000 2.323 162 V HA -0.201 3.927 4.120 0.012 0.000 0.244 162 V C 2.579 178.541 176.094 -0.221 0.000 1.041 162 V CA 1.207 63.410 62.300 -0.160 0.000 1.025 162 V CB -0.557 31.222 31.823 -0.073 0.000 0.656 162 V HN 0.139 nan 8.190 nan 0.000 0.451 163 L N 0.067 121.134 121.223 -0.259 0.000 1.970 163 L HA -0.257 4.090 4.340 0.012 0.000 0.212 163 L C 2.668 179.086 176.870 -0.753 0.000 1.071 163 L CA 2.405 57.003 54.840 -0.404 0.000 0.751 163 L CB -0.774 41.082 42.059 -0.338 0.000 0.889 163 L HN 0.467 nan 8.230 nan 0.000 0.432 164 E N 0.383 119.975 120.200 -1.013 0.000 2.097 164 E HA -0.229 4.128 4.350 0.012 0.000 0.196 164 E C 2.128 178.452 176.600 -0.460 0.000 1.000 164 E CA 1.423 57.214 56.400 -1.015 0.000 0.804 164 E CB -0.249 29.076 29.700 -0.624 0.000 0.740 164 E HN 0.484 nan 8.360 nan 0.000 0.454 165 G N 1.242 109.851 108.800 -0.320 0.000 2.440 165 G HA2 -0.237 3.730 3.960 0.012 0.000 0.218 165 G HA3 -0.237 3.730 3.960 0.012 0.000 0.218 165 G C 1.607 176.424 174.900 -0.138 0.000 1.154 165 G CA 1.058 46.037 45.100 -0.201 0.000 0.767 165 G HN 0.293 nan 8.290 nan 0.000 0.552 166 I N 1.253 121.722 120.570 -0.169 0.000 2.202 166 I HA -0.114 4.063 4.170 0.012 0.000 0.242 166 I C 3.280 179.442 176.117 0.074 0.000 1.091 166 I CA 0.969 62.257 61.300 -0.021 0.000 1.368 166 I CB -0.257 37.702 38.000 -0.068 0.000 1.058 166 I HN 0.227 nan 8.210 nan 0.000 0.410 167 A N -0.288 122.455 122.820 -0.129 0.000 1.972 167 A HA -0.078 4.249 4.320 0.012 0.000 0.219 167 A C 1.455 179.013 177.584 -0.045 0.000 1.169 167 A CA 1.480 53.460 52.037 -0.094 0.000 0.635 167 A CB -0.657 18.274 19.000 -0.114 0.000 0.810 167 A HN 0.384 nan 8.150 nan 0.000 0.446 168 T N -0.336 114.206 114.554 -0.021 0.000 2.952 168 T HA 0.577 4.934 4.350 0.012 0.000 0.286 168 T C -0.711 174.068 174.700 0.131 0.000 1.024 168 T CA 0.705 62.811 62.100 0.011 0.000 1.029 168 T CB 0.854 69.721 68.868 -0.001 0.000 1.094 168 T HN 0.842 nan 8.240 nan 0.000 0.515 169 H N 1.027 120.068 119.070 -0.048 0.000 4.885 169 H HA -0.151 4.413 4.556 0.012 0.000 0.377 169 H C -0.684 174.633 175.328 -0.018 0.000 0.818 169 H CA 0.407 56.434 56.048 -0.037 0.000 0.873 169 H CB -1.196 28.535 29.762 -0.051 0.000 1.566 169 H HN 0.926 nan 8.280 nan 0.000 0.361 170 E N 1.297 121.344 120.200 -0.255 0.000 4.167 170 E HA 0.033 4.391 4.350 0.012 0.000 0.171 170 E C 0.195 176.679 176.600 -0.193 0.000 1.429 170 E CA 0.628 56.858 56.400 -0.283 0.000 0.966 170 E CB -1.103 28.258 29.700 -0.564 0.000 1.061 170 E HN 1.290 nan 8.360 nan 0.000 0.379 181 Y N 2.289 122.572 120.300 -0.028 0.000 2.342 181 Y HA 0.635 5.193 4.550 0.012 0.000 0.338 181 Y C 0.746 176.658 175.900 0.020 0.000 0.965 181 Y CA -0.221 57.872 58.100 -0.011 0.000 1.159 181 Y CB 0.924 39.326 38.460 -0.097 0.000 1.157 181 Y HN 0.574 nan 8.280 nan 0.000 0.486 182 E N 2.006 122.304 120.200 0.163 0.000 2.343 182 E HA 0.678 5.035 4.350 0.012 0.000 0.269 182 E C 0.584 177.258 176.600 0.124 0.000 1.047 182 E CA -0.156 56.310 56.400 0.110 0.000 0.874 182 E CB 0.960 30.703 29.700 0.071 0.000 1.033 182 E HN 1.198 nan 8.360 nan 0.000 0.409 183 G N 0.282 109.132 108.800 0.084 0.000 2.603 183 G HA2 -0.126 3.841 3.960 0.012 0.000 0.686 183 G HA3 -0.126 3.841 3.960 0.012 0.000 0.686 183 G C 0.335 175.274 174.900 0.065 0.000 1.286 183 G CA 0.023 45.169 45.100 0.076 0.000 0.871 183 G HN 0.640 nan 8.290 nan 0.000 0.568 184 Q N 0.399 120.235 119.800 0.060 0.000 2.482 184 Q HA 0.320 4.667 4.340 0.012 0.000 0.209 184 Q C 1.579 177.607 176.000 0.046 0.000 0.961 184 Q CA 1.225 57.057 55.803 0.048 0.000 0.945 184 Q CB -0.045 28.726 28.738 0.055 0.000 1.012 184 Q HN 2.326 nan 8.270 nan 0.000 0.515 185 G N 1.692 110.527 108.800 0.058 0.000 2.877 185 G HA2 -0.282 3.685 3.960 0.012 0.000 0.279 185 G HA3 -0.282 3.685 3.960 0.012 0.000 0.279 185 G C 0.104 175.028 174.900 0.041 0.000 1.431 185 G CA -0.079 45.047 45.100 0.044 0.000 0.883 185 G HN 0.362 nan 8.290 nan 0.000 0.547 186 T N -1.424 113.144 114.554 0.023 0.000 2.766 186 T HA 0.474 4.832 4.350 0.012 0.000 0.295 186 T C 1.887 176.590 174.700 0.006 0.000 1.024 186 T CA 0.115 62.228 62.100 0.021 0.000 1.018 186 T CB 1.161 70.030 68.868 0.001 0.000 1.002 186 T HN 1.010 nan 8.240 nan 0.000 0.532 187 L N 0.130 121.361 121.223 0.013 0.000 2.201 187 L HA -0.051 4.297 4.340 0.012 0.000 0.212 187 L C 2.700 179.562 176.870 -0.014 0.000 1.105 187 L CA 1.422 56.258 54.840 -0.006 0.000 0.775 187 L CB -0.429 41.625 42.059 -0.007 0.000 0.913 187 L HN 0.785 nan 8.230 nan 0.000 0.440 188 E N 0.030 120.218 120.200 -0.020 0.000 2.051 188 E HA -0.221 4.136 4.350 0.012 0.000 0.192 188 E C 2.197 178.746 176.600 -0.084 0.000 0.991 188 E CA 1.513 57.879 56.400 -0.056 0.000 0.799 188 E CB -0.281 29.363 29.700 -0.093 0.000 0.748 188 E HN 0.530 nan 8.360 nan 0.000 0.449 189 A N 0.760 123.530 122.820 -0.083 0.000 1.883 189 A HA -0.302 4.025 4.320 0.012 0.000 0.217 189 A C 2.091 179.657 177.584 -0.029 0.000 1.186 189 A CA 1.845 53.829 52.037 -0.088 0.000 0.624 189 A CB -0.615 18.353 19.000 -0.054 0.000 0.822 189 A HN 0.236 nan 8.150 nan 0.000 0.444 190 Q N -0.634 119.164 119.800 -0.004 0.000 2.124 190 Q HA -0.102 4.246 4.340 0.012 0.000 0.202 190 Q C 2.104 178.101 176.000 -0.005 0.000 0.977 190 Q CA 1.514 57.324 55.803 0.013 0.000 0.850 190 Q CB -0.328 28.411 28.738 0.002 0.000 0.901 190 Q HN 0.500 nan 8.270 nan 0.000 0.429 191 V N 0.049 119.945 119.914 -0.029 0.000 2.358 191 V HA -0.217 3.910 4.120 0.012 0.000 0.246 191 V C 2.192 178.252 176.094 -0.056 0.000 1.047 191 V CA 1.270 63.549 62.300 -0.035 0.000 1.035 191 V CB -0.349 31.453 31.823 -0.036 0.000 0.658 191 V HN 0.189 nan 8.190 nan 0.000 0.452 192 V N 0.469 120.323 119.914 -0.099 0.000 2.287 192 V HA -0.339 3.789 4.120 0.012 0.000 0.248 192 V C 2.295 178.321 176.094 -0.114 0.000 1.053 192 V CA 2.602 64.797 62.300 -0.175 0.000 1.027 192 V CB -0.682 30.950 31.823 -0.319 0.000 0.646 192 V HN 0.660 nan 8.190 nan 0.000 0.447 193 D N -0.478 119.930 120.400 0.014 0.000 2.117 193 D HA -0.183 4.464 4.640 0.012 0.000 0.197 193 D C 1.933 178.273 176.300 0.068 0.000 0.987 193 D CA 1.095 55.183 54.000 0.146 0.000 0.829 193 D CB -0.144 40.780 40.800 0.208 0.000 0.961 193 D HN 0.267 nan 8.370 nan 0.000 0.460 194 L N 0.170 121.407 121.223 0.023 0.000 2.131 194 L HA -0.070 4.277 4.340 0.012 0.000 0.210 194 L C 2.051 178.914 176.870 -0.012 0.000 1.092 194 L CA 1.666 56.506 54.840 0.001 0.000 0.759 194 L CB -0.729 41.326 42.059 -0.007 0.000 0.903 194 L HN -0.042 nan 8.230 nan 0.000 0.435 195 S N -0.788 114.899 115.700 -0.023 0.000 2.406 195 S HA -0.151 4.326 4.470 0.012 0.000 0.228 195 S C 1.582 176.166 174.600 -0.026 0.000 1.020 195 S CA 0.975 59.151 58.200 -0.039 0.000 0.965 195 S CB -0.374 62.783 63.200 -0.070 0.000 0.798 195 S HN 0.601 nan 8.310 nan 0.000 0.488 196 D N 2.186 122.601 120.400 0.026 0.000 2.104 196 D HA -0.072 4.576 4.640 0.012 0.000 0.194 196 D C 2.007 178.462 176.300 0.257 0.000 0.994 196 D CA 1.491 55.590 54.000 0.167 0.000 0.830 196 D CB -0.381 40.604 40.800 0.308 0.000 0.959 196 D HN 0.295 nan 8.370 nan 0.000 0.452 197 A N -0.053 122.864 122.820 0.162 0.000 1.933 197 A HA -0.098 4.230 4.320 0.012 0.000 0.218 197 A C 2.524 180.122 177.584 0.024 0.000 1.175 197 A CA 1.204 53.302 52.037 0.103 0.000 0.628 197 A CB -0.736 18.260 19.000 -0.007 0.000 0.814 197 A HN 0.390 nan 8.150 nan 0.000 0.444 198 I N -0.500 120.042 120.570 -0.047 0.000 2.252 198 I HA -0.223 3.954 4.170 0.012 0.000 0.245 198 I C 2.953 179.069 176.117 -0.002 0.000 1.102 198 I CA 0.960 62.196 61.300 -0.106 0.000 1.385 198 I CB -0.244 37.720 38.000 -0.059 0.000 1.064 198 I HN 0.343 nan 8.210 nan 0.000 0.414 199 A N -0.013 122.795 122.820 -0.020 0.000 1.902 199 A HA -0.260 4.068 4.320 0.012 0.000 0.217 199 A C 2.225 179.822 177.584 0.021 0.000 1.181 199 A CA 1.481 53.431 52.037 -0.144 0.000 0.623 199 A CB -1.015 17.793 19.000 -0.321 0.000 0.818 199 A HN 0.376 nan 8.150 nan 0.000 0.443 200 Y N 0.124 120.504 120.300 0.133 0.000 2.053 200 Y HA -0.224 4.334 4.550 0.012 0.000 0.277 200 Y C 2.959 178.915 175.900 0.093 0.000 1.159 200 Y CA 1.379 59.566 58.100 0.144 0.000 1.125 200 Y CB -0.720 37.799 38.460 0.099 0.000 0.969 200 Y HN 0.333 nan 8.280 nan 0.000 0.492 201 A N -0.391 122.586 122.820 0.262 0.000 1.877 201 A HA -0.158 4.169 4.320 0.012 0.000 0.216 201 A C 2.437 180.158 177.584 0.229 0.000 1.186 201 A CA 2.140 54.294 52.037 0.195 0.000 0.620 201 A CB -1.431 17.632 19.000 0.106 0.000 0.822 201 A HN 0.478 nan 8.150 nan 0.000 0.443 202 A N -0.912 122.048 122.820 0.234 0.000 1.858 202 A HA -0.196 4.131 4.320 0.012 0.000 0.216 202 A C 2.023 179.827 177.584 0.367 0.000 1.190 202 A CA 1.634 53.848 52.037 0.294 0.000 0.617 202 A CB -1.038 18.135 19.000 0.288 0.000 0.827 202 A HN 0.760 nan 8.150 nan 0.000 0.443 203 H N -1.431 117.717 119.070 0.130 0.000 2.436 203 H HA -0.075 4.489 4.556 0.012 0.000 0.294 203 H C 1.407 176.788 175.328 0.088 0.000 1.048 203 H CA 0.703 56.814 56.048 0.104 0.000 1.353 203 H CB 0.101 29.917 29.762 0.090 0.000 1.414 203 H HN 0.414 nan 8.280 nan 0.000 0.536 204 D N 0.794 121.302 120.400 0.180 0.000 2.144 204 D HA -0.122 4.526 4.640 0.012 0.000 0.199 204 D C 2.135 178.442 176.300 0.012 0.000 0.984 204 D CA 0.406 54.373 54.000 -0.056 0.000 0.834 204 D CB -0.130 40.559 40.800 -0.185 0.000 0.955 204 D HN 0.174 nan 8.370 nan 0.000 0.465 205 L N 0.706 122.024 121.223 0.158 0.000 2.027 205 L HA -0.126 4.221 4.340 0.012 0.000 0.206 205 L C 1.704 178.786 176.870 0.354 0.000 1.074 205 L CA 1.837 56.845 54.840 0.280 0.000 0.745 205 L CB -0.670 41.587 42.059 0.330 0.000 0.898 205 L HN -0.120 nan 8.230 nan 0.000 0.433 206 D N -0.787 119.766 120.400 0.254 0.000 2.092 206 D HA -0.217 4.431 4.640 0.012 0.000 0.193 206 D C 1.663 178.056 176.300 0.154 0.000 0.994 206 D CA 1.614 55.724 54.000 0.184 0.000 0.828 206 D CB -0.031 40.790 40.800 0.035 0.000 0.963 206 D HN 0.383 nan 8.370 nan 0.000 0.450 207 D N -0.817 119.655 120.400 0.120 0.000 2.219 207 D HA -0.015 4.632 4.640 0.012 0.000 0.205 207 D C 2.026 178.393 176.300 0.113 0.000 0.970 207 D CA 1.097 55.142 54.000 0.075 0.000 0.851 207 D CB -0.633 40.246 40.800 0.131 0.000 0.943 207 D HN 0.363 nan 8.370 nan 0.000 0.488 208 G N -0.298 108.660 108.800 0.263 0.000 2.418 208 G HA2 -0.236 3.732 3.960 0.012 0.000 0.217 208 G HA3 -0.236 3.732 3.960 0.012 0.000 0.217 208 G C 1.370 176.164 174.900 -0.178 0.000 1.158 208 G CA 0.189 45.388 45.100 0.166 0.000 0.771 208 G HN 0.182 nan 8.290 nan 0.000 0.545 209 F N 0.582 120.540 119.950 0.014 0.000 2.163 209 F HA 0.195 4.729 4.527 0.013 0.000 0.297 209 F C 2.901 178.640 175.800 -0.102 0.000 1.094 209 F CA 0.921 58.890 58.000 -0.052 0.000 1.290 209 F CB -0.216 38.779 39.000 -0.009 0.000 1.017 209 F HN -0.057 nan 8.300 nan 0.000 0.483 210 R N -0.038 120.508 120.500 0.075 0.000 2.083 210 R HA -0.168 4.180 4.340 0.012 0.000 0.237 210 R C 2.308 178.528 176.300 -0.133 0.000 1.137 210 R CA 1.386 57.464 56.100 -0.037 0.000 0.951 210 R CB -0.795 29.455 30.300 -0.084 0.000 0.851 210 R HN 0.261 nan 8.270 nan 0.000 0.434 211 A N -0.366 122.311 122.820 -0.237 0.000 2.121 211 A HA 0.030 4.357 4.320 0.012 0.000 0.218 211 A C 1.641 179.078 177.584 -0.245 0.000 1.154 211 A CA 1.356 53.197 52.037 -0.327 0.000 0.679 211 A CB -0.393 18.311 19.000 -0.494 0.000 0.795 211 A HN 0.554 nan 8.150 nan 0.000 0.458 212 G N -1.690 106.975 108.800 -0.225 0.000 2.176 212 G HA2 -0.291 3.676 3.960 0.012 0.000 0.253 212 G HA3 -0.291 3.676 3.960 0.012 0.000 0.253 212 G C 0.813 175.478 174.900 -0.393 0.000 0.979 212 G CA 0.513 45.472 45.100 -0.236 0.000 0.641 212 G HN 0.503 nan 8.290 nan 0.000 0.530 213 L N -0.377 120.568 121.223 -0.463 0.000 2.291 213 L HA 0.319 4.667 4.340 0.012 0.000 0.214 213 L C 1.400 177.984 176.870 -0.478 0.000 1.120 213 L CA 0.753 55.241 54.840 -0.586 0.000 0.799 213 L CB -0.135 41.437 42.059 -0.812 0.000 0.925 213 L HN 0.240 nan 8.230 nan 0.000 0.446 214 L N -1.340 119.502 121.223 -0.636 0.000 2.346 214 L HA 0.430 4.778 4.340 0.012 0.000 0.274 214 L C -0.968 175.415 176.870 -0.812 0.000 1.007 214 L CA -0.741 53.692 54.840 -0.678 0.000 0.818 214 L CB 1.671 43.146 42.059 -0.973 0.000 1.284 214 L HN -0.012 nan 8.230 nan 0.000 0.424 215 H N 1.887 120.940 119.070 -0.028 0.000 2.538 215 H HA 0.253 4.817 4.556 0.012 0.000 0.353 215 H C -1.773 173.818 175.328 0.439 0.000 1.109 215 H CA -1.587 54.602 56.048 0.234 0.000 1.192 215 H CB 1.516 31.364 29.762 0.143 0.000 1.555 215 H HN 0.314 nan 8.280 nan 0.000 0.518 216 P HA -0.268 nan 4.420 nan 0.000 0.218 216 P C 0.565 178.016 177.300 0.251 0.000 1.154 216 P CA 1.499 64.814 63.100 0.357 0.000 0.872 216 P CB 0.492 32.288 31.700 0.159 0.000 0.790 217 E N 0.331 120.666 120.200 0.225 0.000 2.219 217 E HA -0.197 4.160 4.350 0.012 0.000 0.198 217 E C 1.950 178.647 176.600 0.162 0.000 0.998 217 E CA 1.277 57.769 56.400 0.152 0.000 0.818 217 E CB -0.751 29.024 29.700 0.124 0.000 0.741 217 E HN 0.545 nan 8.360 nan 0.000 0.477 218 E N -0.004 120.344 120.200 0.245 0.000 2.285 218 E HA -0.092 4.266 4.350 0.012 0.000 0.194 218 E C 1.627 178.297 176.600 0.117 0.000 0.997 218 E CA 0.079 56.637 56.400 0.263 0.000 0.845 218 E CB -0.043 29.930 29.700 0.455 0.000 0.782 218 E HN 0.102 nan 8.360 nan 0.000 0.491 219 L N 2.011 123.318 121.223 0.140 0.000 2.197 219 L HA -0.237 4.110 4.340 0.012 0.000 0.215 219 L C 2.120 178.927 176.870 -0.106 0.000 1.095 219 L CA 1.798 56.641 54.840 0.005 0.000 0.764 219 L CB -0.381 41.712 42.059 0.058 0.000 0.897 219 L HN 0.096 nan 8.230 nan 0.000 0.436 220 K N -1.892 118.480 120.400 -0.046 0.000 2.525 220 K HA -0.036 4.291 4.320 0.012 0.000 0.192 220 K C 1.315 177.873 176.600 -0.070 0.000 1.029 220 K CA 0.545 56.801 56.287 -0.051 0.000 1.029 220 K CB -0.085 32.409 32.500 -0.009 0.000 0.814 220 K HN 0.230 nan 8.250 nan 0.000 0.503 221 E N 0.940 121.064 120.200 -0.126 0.000 2.371 221 E HA 0.017 4.375 4.350 0.012 0.000 0.194 221 E C -0.256 176.247 176.600 -0.161 0.000 1.012 221 E CA 0.396 56.737 56.400 -0.098 0.000 0.860 221 E CB 0.554 30.248 29.700 -0.010 0.000 0.811 221 E HN 0.107 nan 8.360 nan 0.000 0.502 222 V N 1.639 121.393 119.914 -0.267 0.000 2.376 222 V HA 0.087 4.214 4.120 0.012 0.000 0.287 222 V C 1.193 177.205 176.094 -0.137 0.000 1.015 222 V CA -0.452 61.728 62.300 -0.201 0.000 0.834 222 V CB 1.753 33.403 31.823 -0.289 0.000 1.001 222 V HN 0.043 nan 8.190 nan 0.000 0.428 223 E N 3.300 123.448 120.200 -0.086 0.000 2.114 223 E HA -0.238 4.120 4.350 0.012 0.000 0.199 223 E C 1.903 178.436 176.600 -0.111 0.000 1.008 223 E CA 1.603 57.957 56.400 -0.078 0.000 0.810 223 E CB 0.206 29.877 29.700 -0.049 0.000 0.739 223 E HN 0.733 nan 8.360 nan 0.000 0.456 224 L N 0.579 121.718 121.223 -0.140 0.000 2.046 224 L HA -0.198 4.149 4.340 0.012 0.000 0.208 224 L C 2.352 179.100 176.870 -0.203 0.000 1.077 224 L CA 1.040 55.742 54.840 -0.230 0.000 0.747 224 L CB -0.189 41.679 42.059 -0.318 0.000 0.896 224 L HN 0.273 nan 8.230 nan 0.000 0.432 225 L N -0.322 120.807 121.223 -0.155 0.000 1.994 225 L HA -0.279 4.069 4.340 0.012 0.000 0.208 225 L C 2.793 179.597 176.870 -0.111 0.000 1.071 225 L CA 1.876 56.641 54.840 -0.125 0.000 0.745 225 L CB -0.881 41.107 42.059 -0.119 0.000 0.892 225 L HN 0.437 nan 8.230 nan 0.000 0.431 226 Q N 0.621 120.358 119.800 -0.104 0.000 2.096 226 Q HA -0.210 4.137 4.340 0.012 0.000 0.204 226 Q C 2.246 178.200 176.000 -0.078 0.000 0.982 226 Q CA 1.667 57.423 55.803 -0.078 0.000 0.850 226 Q CB -0.548 28.152 28.738 -0.064 0.000 0.901 226 Q HN 0.377 nan 8.270 nan 0.000 0.422 227 A N 1.933 124.698 122.820 -0.092 0.000 1.859 227 A HA -0.204 4.124 4.320 0.012 0.000 0.218 227 A C 2.265 179.795 177.584 -0.089 0.000 1.209 227 A CA 1.886 53.869 52.037 -0.089 0.000 0.639 227 A CB -1.074 17.858 19.000 -0.114 0.000 0.835 227 A HN 0.437 nan 8.150 nan 0.000 0.450 228 L N -1.034 120.119 121.223 -0.117 0.000 2.042 228 L HA -0.232 4.116 4.340 0.012 0.000 0.210 228 L C 3.141 179.966 176.870 -0.075 0.000 1.076 228 L CA 1.166 55.945 54.840 -0.101 0.000 0.749 228 L CB -0.685 41.301 42.059 -0.123 0.000 0.893 228 L HN 0.497 nan 8.230 nan 0.000 0.432 229 A N 0.062 122.836 122.820 -0.077 0.000 1.858 229 A HA -0.194 4.133 4.320 0.012 0.000 0.216 229 A C 2.129 179.682 177.584 -0.052 0.000 1.190 229 A CA 1.591 53.588 52.037 -0.067 0.000 0.617 229 A CB -0.652 18.306 19.000 -0.070 0.000 0.827 229 A HN 0.248 nan 8.150 nan 0.000 0.443 230 L N 0.585 121.779 121.223 -0.048 0.000 2.017 230 L HA -0.209 4.138 4.340 0.012 0.000 0.208 230 L C 2.643 179.494 176.870 -0.033 0.000 1.073 230 L CA 2.407 57.225 54.840 -0.037 0.000 0.745 230 L CB -0.949 41.090 42.059 -0.034 0.000 0.894 230 L HN 0.754 nan 8.230 nan 0.000 0.432 231 E N -0.992 119.186 120.200 -0.036 0.000 2.204 231 E HA -0.206 4.152 4.350 0.012 0.000 0.194 231 E C 1.487 178.072 176.600 -0.026 0.000 0.989 231 E CA 1.142 57.525 56.400 -0.028 0.000 0.824 231 E CB -0.236 29.447 29.700 -0.028 0.000 0.756 231 E HN 0.472 nan 8.360 nan 0.000 0.477 232 E N 0.524 120.706 120.200 -0.031 0.000 2.318 232 E HA 0.040 4.397 4.350 0.012 0.000 0.193 232 E C 1.033 177.617 176.600 -0.027 0.000 0.998 232 E CA 0.834 57.217 56.400 -0.028 0.000 0.859 232 E CB 0.558 30.238 29.700 -0.033 0.000 0.812 232 E HN 0.480 nan 8.360 nan 0.000 0.492 233 G N 1.813 110.596 108.800 -0.029 0.000 2.303 233 G HA2 -0.238 3.729 3.960 0.012 0.000 0.260 233 G HA3 -0.238 3.729 3.960 0.012 0.000 0.260 233 G C -0.038 174.844 174.900 -0.030 0.000 1.106 233 G CA 0.075 45.159 45.100 -0.026 0.000 0.900 233 G HN 0.099 nan 8.290 nan 0.000 0.495 234 L N -0.112 121.087 121.223 -0.039 0.000 2.399 234 L HA 0.438 4.785 4.340 0.012 0.000 0.265 234 L C 0.660 177.504 176.870 -0.044 0.000 1.089 234 L CA -0.979 53.833 54.840 -0.047 0.000 0.802 234 L CB 0.903 42.923 42.059 -0.066 0.000 1.180 234 L HN 0.165 nan 8.230 nan 0.000 0.454 235 D N 2.400 122.773 120.400 -0.044 0.000 2.441 235 D HA 0.248 4.896 4.640 0.012 0.000 0.243 235 D C 0.217 176.496 176.300 -0.035 0.000 1.257 235 D CA -0.017 53.964 54.000 -0.033 0.000 1.027 235 D CB 0.453 41.237 40.800 -0.027 0.000 1.084 235 D HN 0.363 nan 8.370 nan 0.000 0.514 239 L N 2.421 123.612 121.223 -0.055 0.000 3.963 239 L HA -0.203 4.145 4.340 0.012 0.000 0.522 239 L C -2.225 174.585 176.870 -0.100 0.000 1.097 239 L CA 0.548 55.310 54.840 -0.129 0.000 0.727 239 L CB -0.661 41.223 42.059 -0.292 0.000 1.193 239 L HN 0.440 nan 8.230 nan 0.000 0.757 240 P HA -0.017 nan 4.420 nan 0.000 0.273 240 P C 0.975 178.241 177.300 -0.057 0.000 1.258 240 P CA -0.188 62.885 63.100 -0.044 0.000 0.802 240 P CB 0.495 32.176 31.700 -0.033 0.000 1.040 241 E N -0.129 120.048 120.200 -0.039 0.000 2.012 241 E HA -0.203 4.155 4.350 0.012 0.000 0.197 241 E C 1.789 178.362 176.600 -0.045 0.000 1.007 241 E CA 1.184 57.560 56.400 -0.040 0.000 0.816 241 E CB -0.434 29.250 29.700 -0.027 0.000 0.762 241 E HN 0.274 nan 8.360 nan 0.000 0.451 242 L N 0.823 122.024 121.223 -0.037 0.000 2.079 242 L HA -0.241 4.106 4.340 0.012 0.000 0.210 242 L C 1.719 178.562 176.870 -0.045 0.000 1.081 242 L CA 1.713 56.532 54.840 -0.035 0.000 0.752 242 L CB -0.187 41.856 42.059 -0.027 0.000 0.896 242 L HN 0.185 nan 8.230 nan 0.000 0.433 243 D N -1.067 119.299 120.400 -0.057 0.000 2.178 243 D HA -0.198 4.450 4.640 0.012 0.000 0.202 243 D C 2.173 178.415 176.300 -0.096 0.000 0.974 243 D CA 0.834 54.791 54.000 -0.072 0.000 0.841 243 D CB 0.006 40.758 40.800 -0.080 0.000 0.953 243 D HN 0.224 nan 8.370 nan 0.000 0.478 244 R N 0.403 120.837 120.500 -0.110 0.000 2.090 244 R HA -0.016 4.331 4.340 0.012 0.000 0.228 244 R C 1.845 178.103 176.300 -0.071 0.000 1.110 244 R CA 0.743 56.764 56.100 -0.131 0.000 0.973 244 R CB 0.205 30.421 30.300 -0.140 0.000 0.869 244 R HN -0.036 nan 8.270 nan 0.000 0.440 245 R N 0.347 120.818 120.500 -0.049 0.000 2.081 245 R HA -0.077 4.270 4.340 0.012 0.000 0.235 245 R C 2.260 178.549 176.300 -0.018 0.000 1.131 245 R CA 1.370 57.453 56.100 -0.027 0.000 0.960 245 R CB -1.061 29.225 30.300 -0.023 0.000 0.856 245 R HN 0.189 nan 8.270 nan 0.000 0.436 246 V N 1.853 121.750 119.914 -0.028 0.000 2.343 246 V HA -0.215 3.913 4.120 0.012 0.000 0.247 246 V C 2.443 178.524 176.094 -0.022 0.000 1.051 246 V CA 1.527 63.813 62.300 -0.022 0.000 1.036 246 V CB -0.642 31.163 31.823 -0.030 0.000 0.654 246 V HN 0.125 nan 8.190 nan 0.000 0.451 247 L N 0.155 121.353 121.223 -0.041 0.000 1.994 247 L HA -0.116 4.231 4.340 0.012 0.000 0.208 247 L C 2.403 179.275 176.870 0.003 0.000 1.071 247 L CA 1.933 56.749 54.840 -0.040 0.000 0.745 247 L CB -0.656 41.355 42.059 -0.081 0.000 0.892 247 L HN 0.136 nan 8.230 nan 0.000 0.431 248 V N 0.047 119.974 119.914 0.021 0.000 2.287 248 V HA -0.314 3.813 4.120 0.012 0.000 0.248 248 V C 2.809 178.957 176.094 0.091 0.000 1.053 248 V CA 2.129 64.475 62.300 0.078 0.000 1.027 248 V CB -0.794 31.072 31.823 0.073 0.000 0.646 248 V HN 0.461 nan 8.190 nan 0.000 0.447 249 R N -0.430 120.105 120.500 0.059 0.000 2.070 249 R HA -0.169 4.179 4.340 0.012 0.000 0.232 249 R C 2.514 178.851 176.300 0.062 0.000 1.138 249 R CA 1.641 57.778 56.100 0.061 0.000 0.936 249 R CB -0.379 29.942 30.300 0.036 0.000 0.839 249 R HN 0.508 nan 8.270 nan 0.000 0.429 250 Q N 0.543 120.366 119.800 0.038 0.000 2.197 250 Q HA -0.193 4.155 4.340 0.012 0.000 0.207 250 Q C 2.084 178.112 176.000 0.048 0.000 0.984 250 Q CA 1.080 56.901 55.803 0.031 0.000 0.869 250 Q CB -0.431 28.306 28.738 -0.003 0.000 0.906 250 Q HN 0.215 nan 8.270 nan 0.000 0.426 251 L N 0.289 121.545 121.223 0.055 0.000 1.994 251 L HA -0.129 4.218 4.340 0.012 0.000 0.208 251 L C 2.191 179.181 176.870 0.199 0.000 1.071 251 L CA 1.487 56.375 54.840 0.081 0.000 0.745 251 L CB -0.832 41.307 42.059 0.133 0.000 0.892 251 L HN 0.147 nan 8.230 nan 0.000 0.431 252 L N -0.699 120.647 121.223 0.206 0.000 2.012 252 L HA -0.158 4.190 4.340 0.012 0.000 0.210 252 L C 2.517 179.498 176.870 0.185 0.000 1.073 252 L CA 1.460 56.434 54.840 0.223 0.000 0.748 252 L CB -1.384 40.771 42.059 0.160 0.000 0.891 252 L HN 0.464 nan 8.230 nan 0.000 0.431 253 G N -1.128 107.749 108.800 0.127 0.000 2.440 253 G HA2 -0.364 3.604 3.960 0.012 0.000 0.218 253 G HA3 -0.364 3.604 3.960 0.012 0.000 0.218 253 G C 1.496 176.445 174.900 0.081 0.000 1.154 253 G CA 0.980 46.132 45.100 0.087 0.000 0.767 253 G HN 0.405 nan 8.290 nan 0.000 0.552 254 Y N 0.522 120.789 120.300 -0.056 0.000 2.145 254 Y HA -0.035 4.523 4.550 0.012 0.000 0.286 254 Y C 2.272 178.095 175.900 -0.128 0.000 1.145 254 Y CA 1.467 59.475 58.100 -0.153 0.000 1.148 254 Y CB -0.266 38.009 38.460 -0.308 0.000 0.981 254 Y HN 0.142 nan 8.280 nan 0.000 0.507 255 F N -0.193 119.862 119.950 0.175 0.000 2.293 255 F HA -0.082 4.453 4.527 0.013 0.000 0.297 255 F C 2.244 178.033 175.800 -0.019 0.000 1.089 255 F CA 0.926 58.969 58.000 0.071 0.000 1.377 255 F CB -0.582 38.516 39.000 0.163 0.000 1.051 255 F HN 0.058 nan 8.300 nan 0.000 0.511 256 I N -0.918 119.755 120.570 0.172 0.000 2.315 256 I HA -0.263 3.914 4.170 0.012 0.000 0.248 256 I C 2.207 178.336 176.117 0.020 0.000 1.117 256 I CA 1.361 62.711 61.300 0.083 0.000 1.404 256 I CB -0.648 37.392 38.000 0.066 0.000 1.071 256 I HN 0.078 nan 8.210 nan 0.000 0.419 257 T N 0.768 115.306 114.554 -0.028 0.000 2.737 257 T HA -0.107 4.251 4.350 0.012 0.000 0.265 257 T C 2.085 176.728 174.700 -0.093 0.000 1.038 257 T CA 1.414 63.473 62.100 -0.069 0.000 1.144 257 T CB -0.265 68.542 68.868 -0.103 0.000 0.866 257 T HN 0.450 nan 8.240 nan 0.000 0.434 258 A N 1.548 124.268 122.820 -0.166 0.000 1.908 258 A HA 0.050 4.378 4.320 0.012 0.000 0.218 258 A C 2.630 180.196 177.584 -0.032 0.000 1.181 258 A CA 2.025 53.976 52.037 -0.144 0.000 0.627 258 A CB -1.157 17.716 19.000 -0.210 0.000 0.818 258 A HN 0.513 nan 8.150 nan 0.000 0.445 259 A N -0.212 122.614 122.820 0.010 0.000 1.908 259 A HA -0.107 4.220 4.320 0.012 0.000 0.218 259 A C 2.142 179.734 177.584 0.014 0.000 1.181 259 A CA 1.647 53.700 52.037 0.025 0.000 0.627 259 A CB -0.592 18.432 19.000 0.040 0.000 0.818 259 A HN 0.511 nan 8.150 nan 0.000 0.445 260 I N -0.644 119.931 120.570 0.008 0.000 2.202 260 I HA -0.181 3.996 4.170 0.012 0.000 0.242 260 I C 2.541 178.682 176.117 0.040 0.000 1.091 260 I CA 1.174 62.484 61.300 0.016 0.000 1.368 260 I CB -0.313 37.685 38.000 -0.002 0.000 1.058 260 I HN 0.262 nan 8.210 nan 0.000 0.410 261 E N 1.007 121.219 120.200 0.021 0.000 2.031 261 E HA -0.200 4.158 4.350 0.012 0.000 0.193 261 E C 2.346 178.990 176.600 0.074 0.000 0.994 261 E CA 1.620 58.052 56.400 0.053 0.000 0.800 261 E CB -0.430 29.275 29.700 0.008 0.000 0.752 261 E HN 0.485 nan 8.360 nan 0.000 0.447 262 A N 0.685 123.521 122.820 0.027 0.000 1.930 262 A HA -0.122 4.205 4.320 0.012 0.000 0.217 262 A C 2.432 180.015 177.584 -0.003 0.000 1.175 262 A CA 1.961 54.005 52.037 0.011 0.000 0.627 262 A CB -0.756 18.248 19.000 0.006 0.000 0.815 262 A HN 0.234 nan 8.150 nan 0.000 0.443 263 T N -1.345 113.212 114.554 0.004 0.000 2.857 263 T HA -0.101 4.257 4.350 0.012 0.000 0.266 263 T C 1.847 176.518 174.700 -0.048 0.000 1.048 263 T CA 1.673 63.754 62.100 -0.031 0.000 1.139 263 T CB -0.373 68.480 68.868 -0.026 0.000 0.874 263 T HN 0.813 nan 8.240 nan 0.000 0.455 264 H N 1.654 120.683 119.070 -0.068 0.000 2.353 264 H HA 0.061 4.624 4.556 0.012 0.000 0.300 264 H C 2.378 177.668 175.328 -0.063 0.000 1.090 264 H CA 1.554 57.565 56.048 -0.062 0.000 1.327 264 H CB -0.059 29.691 29.762 -0.019 0.000 1.383 264 H HN 0.162 nan 8.280 nan 0.000 0.508 265 R N -0.100 120.278 120.500 -0.203 0.000 2.081 265 R HA -0.039 4.308 4.340 0.012 0.000 0.235 265 R C 2.526 178.705 176.300 -0.202 0.000 1.131 265 R CA 1.535 57.494 56.100 -0.235 0.000 0.960 265 R CB -0.088 30.165 30.300 -0.079 0.000 0.856 265 R HN 0.358 nan 8.270 nan 0.000 0.436 266 R N -0.072 120.338 120.500 -0.150 0.000 2.193 266 R HA 0.002 4.349 4.340 0.012 0.000 0.213 266 R C 2.082 178.264 176.300 -0.196 0.000 1.055 266 R CA 0.535 56.557 56.100 -0.131 0.000 0.995 266 R CB 0.128 30.379 30.300 -0.081 0.000 0.893 266 R HN 0.062 nan 8.270 nan 0.000 0.459 267 V N 0.814 120.567 119.914 -0.268 0.000 2.591 267 V HA -0.141 3.987 4.120 0.012 0.000 0.249 267 V C 2.140 178.071 176.094 -0.272 0.000 1.053 267 V CA 1.465 63.553 62.300 -0.352 0.000 1.068 267 V CB -0.138 31.348 31.823 -0.562 0.000 0.689 267 V HN 0.207 nan 8.190 nan 0.000 0.462 268 E N -0.123 119.913 120.200 -0.274 0.000 2.072 268 E HA -0.142 4.215 4.350 0.012 0.000 0.190 268 E C 2.240 178.759 176.600 -0.134 0.000 0.982 268 E CA 0.817 57.093 56.400 -0.206 0.000 0.803 268 E CB -0.085 29.420 29.700 -0.325 0.000 0.755 268 E HN 0.521 nan 8.360 nan 0.000 0.453 269 E N -0.012 120.108 120.200 -0.134 0.000 2.358 269 E HA -0.017 4.341 4.350 0.012 0.000 0.195 269 E C 1.657 178.223 176.600 -0.055 0.000 1.010 269 E CA 0.475 56.830 56.400 -0.076 0.000 0.856 269 E CB 0.243 29.906 29.700 -0.061 0.000 0.795 269 E HN 0.133 nan 8.360 nan 0.000 0.504 270 A N -0.068 122.689 122.820 -0.105 0.000 1.975 270 A HA 0.179 4.506 4.320 0.012 0.000 0.215 270 A C 1.892 179.416 177.584 -0.100 0.000 1.170 270 A CA 1.357 53.316 52.037 -0.131 0.000 0.656 270 A CB -0.181 18.577 19.000 -0.404 0.000 0.821 270 A HN 0.290 nan 8.150 nan 0.000 0.449 271 G N -0.946 107.797 108.800 -0.095 0.000 2.179 271 G HA2 -0.176 3.791 3.960 0.012 0.000 0.260 271 G HA3 -0.176 3.791 3.960 0.012 0.000 0.260 271 G C 0.509 175.392 174.900 -0.028 0.000 0.977 271 G CA 0.627 45.703 45.100 -0.040 0.000 0.641 271 G HN 1.755 nan 8.290 nan 0.000 0.533 272 V N -1.923 117.940 119.914 -0.084 0.000 2.788 272 V HA 0.498 4.625 4.120 0.012 0.000 0.307 272 V C 0.901 177.039 176.094 0.075 0.000 1.069 272 V CA 0.810 63.089 62.300 -0.035 0.000 1.173 272 V CB 1.385 33.139 31.823 -0.115 0.000 0.925 272 V HN 0.252 nan 8.190 nan 0.000 0.492 273 Q N 2.294 122.140 119.800 0.077 0.000 2.140 273 Q HA 0.283 4.630 4.340 0.012 0.000 0.227 273 Q C 0.395 176.436 176.000 0.070 0.000 0.798 273 Q CA 0.638 56.491 55.803 0.083 0.000 0.987 273 Q CB 1.119 29.884 28.738 0.045 0.000 1.161 273 Q HN 1.124 nan 8.270 nan 0.000 0.480 274 S N -2.228 113.523 115.700 0.085 0.000 2.625 274 S HA 0.711 5.188 4.470 0.012 0.000 0.271 274 S C 0.542 175.198 174.600 0.093 0.000 1.161 274 S CA -0.234 58.008 58.200 0.070 0.000 0.820 274 S CB 1.303 64.529 63.200 0.044 0.000 1.137 274 S HN -0.027 nan 8.310 nan 0.000 0.470 275 A N 0.499 123.368 122.820 0.083 0.000 1.930 275 A HA 0.044 4.372 4.320 0.012 0.000 0.217 275 A C 1.883 179.511 177.584 0.073 0.000 1.175 275 A CA 1.887 53.976 52.037 0.088 0.000 0.627 275 A CB -1.154 17.897 19.000 0.085 0.000 0.815 275 A HN 0.912 nan 8.150 nan 0.000 0.443 276 E N 0.263 120.499 120.200 0.061 0.000 2.153 276 E HA -0.083 4.274 4.350 0.012 0.000 0.194 276 E C 1.929 178.564 176.600 0.059 0.000 0.988 276 E CA 1.380 57.812 56.400 0.054 0.000 0.811 276 E CB -0.348 29.374 29.700 0.036 0.000 0.746 276 E HN 0.519 nan 8.360 nan 0.000 0.466 277 A N -0.455 122.400 122.820 0.059 0.000 1.970 277 A HA -0.042 4.285 4.320 0.012 0.000 0.216 277 A C 2.358 179.980 177.584 0.063 0.000 1.170 277 A CA 1.083 53.157 52.037 0.062 0.000 0.645 277 A CB -0.305 18.724 19.000 0.049 0.000 0.816 277 A HN 0.178 nan 8.150 nan 0.000 0.447 278 V N 0.210 120.151 119.914 0.046 0.000 2.358 278 V HA -0.247 3.881 4.120 0.012 0.000 0.246 278 V C 2.596 178.736 176.094 0.076 0.000 1.047 278 V CA 2.070 64.387 62.300 0.028 0.000 1.035 278 V CB -0.806 31.028 31.823 0.019 0.000 0.658 278 V HN 0.518 nan 8.190 nan 0.000 0.452 279 R N 0.144 120.690 120.500 0.077 0.000 2.083 279 R HA -0.132 4.216 4.340 0.012 0.000 0.237 279 R C 2.382 178.734 176.300 0.087 0.000 1.137 279 R CA 1.592 57.742 56.100 0.084 0.000 0.951 279 R CB -0.320 30.034 30.300 0.089 0.000 0.851 279 R HN 0.470 nan 8.270 nan 0.000 0.434 280 R N -0.526 120.027 120.500 0.089 0.000 2.297 280 R HA 0.023 4.371 4.340 0.012 0.000 0.197 280 R C 0.372 176.726 176.300 0.091 0.000 0.943 280 R CA -0.100 56.045 56.100 0.077 0.000 1.038 280 R CB -0.199 30.138 30.300 0.062 0.000 0.957 280 R HN 0.207 nan 8.270 nan 0.000 0.484 281 H N 2.288 121.363 119.070 0.009 0.000 2.948 281 H HA 0.005 4.569 4.556 0.012 0.000 0.351 281 H C -1.540 173.788 175.328 -0.001 0.000 1.079 281 H CA -1.296 54.752 56.048 0.000 0.000 1.407 281 H CB 0.941 30.698 29.762 -0.008 0.000 1.373 281 H HN -0.112 nan 8.280 nan 0.000 0.605 282 P HA 0.055 nan 4.420 nan 0.000 0.255 282 P C -1.138 176.069 177.300 -0.156 0.000 1.357 282 P CA 0.199 63.170 63.100 -0.215 0.000 0.839 282 P CB 0.114 31.680 31.700 -0.224 0.000 1.356 283 S N -1.637 114.007 115.700 -0.092 0.000 2.567 283 S HA 0.476 4.954 4.470 0.012 0.000 0.270 283 S C -0.624 174.048 174.600 0.120 0.000 1.152 283 S CA -1.085 57.126 58.200 0.018 0.000 0.835 283 S CB 1.614 64.818 63.200 0.006 0.000 1.115 283 S HN -0.102 nan 8.310 nan 0.000 0.459 284 R N 0.450 120.989 120.500 0.066 0.000 2.539 284 R HA 0.479 4.826 4.340 0.012 0.000 0.275 284 R C 0.419 176.742 176.300 0.037 0.000 1.077 284 R CA -0.351 55.778 56.100 0.048 0.000 1.097 284 R CB 0.312 30.624 30.300 0.021 0.000 1.018 284 R HN 0.662 nan 8.270 nan 0.000 0.483 285 L N 1.232 122.451 121.223 -0.006 0.000 2.575 285 L HA 0.274 4.622 4.340 0.012 0.000 0.228 285 L C 0.718 177.552 176.870 -0.059 0.000 1.075 285 L CA -0.152 54.653 54.840 -0.058 0.000 0.867 285 L CB 0.254 42.227 42.059 -0.143 0.000 1.097 285 L HN 0.620 nan 8.230 nan 0.000 0.485 286 A N 1.179 123.975 122.820 -0.040 0.000 2.492 286 A HA 0.602 4.929 4.320 0.012 0.000 0.254 286 A C 0.184 177.759 177.584 -0.014 0.000 1.091 286 A CA 0.550 52.569 52.037 -0.029 0.000 0.768 286 A CB 0.009 18.999 19.000 -0.018 0.000 1.028 286 A HN 0.318 nan 8.150 nan 0.000 0.498 287 A N 1.644 124.459 122.820 -0.009 0.000 2.581 287 A HA 0.668 4.995 4.320 0.012 0.000 0.290 287 A C -0.019 177.576 177.584 0.018 0.000 1.119 287 A CA -0.440 51.600 52.037 0.004 0.000 0.670 287 A CB 0.201 19.201 19.000 0.001 0.000 1.280 287 A HN 0.807 nan 8.150 nan 0.000 0.425 288 L N 0.534 121.779 121.223 0.036 0.000 2.642 288 L HA 0.527 4.875 4.340 0.012 0.000 0.233 288 L C 1.044 177.947 176.870 0.054 0.000 1.077 288 L CA 0.713 55.593 54.840 0.067 0.000 0.879 288 L CB 0.586 42.722 42.059 0.127 0.000 1.151 288 L HN 1.585 nan 8.230 nan 0.000 0.495 289 G N 0.707 109.533 108.800 0.044 0.000 2.712 289 G HA2 -0.195 3.773 3.960 0.012 0.000 0.686 289 G HA3 -0.195 3.773 3.960 0.012 0.000 0.686 289 G C 0.198 175.132 174.900 0.056 0.000 1.181 289 G CA -0.046 45.075 45.100 0.036 0.000 0.762 289 G HN 0.163 nan 8.290 nan 0.000 0.641 290 E N -0.191 120.036 120.200 0.045 0.000 2.108 290 E HA -0.256 4.102 4.350 0.012 0.000 0.203 290 E C 1.982 178.628 176.600 0.076 0.000 1.022 290 E CA 1.996 58.427 56.400 0.052 0.000 0.823 290 E CB -0.028 29.695 29.700 0.038 0.000 0.744 290 E HN 0.664 nan 8.360 nan 0.000 0.456 291 E N -0.489 119.759 120.200 0.080 0.000 2.031 291 E HA -0.206 4.152 4.350 0.012 0.000 0.193 291 E C 1.987 178.698 176.600 0.185 0.000 0.994 291 E CA 1.013 57.479 56.400 0.111 0.000 0.800 291 E CB -0.146 29.613 29.700 0.099 0.000 0.752 291 E HN 0.326 nan 8.360 nan 0.000 0.447 292 A N 1.262 124.208 122.820 0.209 0.000 1.898 292 A HA -0.218 4.109 4.320 0.012 0.000 0.216 292 A C 2.050 179.878 177.584 0.405 0.000 1.181 292 A CA 1.630 53.897 52.037 0.384 0.000 0.620 292 A CB -0.578 18.603 19.000 0.301 0.000 0.819 292 A HN 0.424 nan 8.150 nan 0.000 0.442 293 E N -0.287 120.048 120.200 0.226 0.000 2.110 293 E HA -0.273 4.085 4.350 0.012 0.000 0.193 293 E C 1.927 178.612 176.600 0.142 0.000 0.988 293 E CA 1.621 58.112 56.400 0.152 0.000 0.804 293 E CB -0.048 29.704 29.700 0.086 0.000 0.745 293 E HN 0.401 nan 8.360 nan 0.000 0.458 294 K N 0.655 121.140 120.400 0.141 0.000 2.155 294 K HA 0.017 4.344 4.320 0.012 0.000 0.203 294 K C 1.647 178.330 176.600 0.139 0.000 1.052 294 K CA 1.241 57.595 56.287 0.113 0.000 0.948 294 K CB -0.345 32.208 32.500 0.088 0.000 0.728 294 K HN 0.156 nan 8.250 nan 0.000 0.448 295 A N 0.501 123.445 122.820 0.207 0.000 1.929 295 A HA -0.039 4.288 4.320 0.012 0.000 0.216 295 A C 2.054 179.821 177.584 0.305 0.000 1.176 295 A CA 1.342 53.511 52.037 0.221 0.000 0.628 295 A CB -0.617 18.512 19.000 0.214 0.000 0.816 295 A HN 0.334 nan 8.150 nan 0.000 0.444 296 L N -0.062 121.378 121.223 0.362 0.000 2.056 296 L HA -0.090 4.257 4.340 0.012 0.000 0.207 296 L C 2.182 179.105 176.870 0.089 0.000 1.078 296 L CA 2.047 56.986 54.840 0.165 0.000 0.749 296 L CB -0.497 41.508 42.059 -0.090 0.000 0.901 296 L HN 0.306 nan 8.230 nan 0.000 0.433 297 K N -0.511 119.940 120.400 0.084 0.000 2.032 297 K HA -0.175 4.152 4.320 0.012 0.000 0.209 297 K C 2.068 178.713 176.600 0.076 0.000 1.048 297 K CA 1.470 57.791 56.287 0.056 0.000 0.927 297 K CB -0.431 32.100 32.500 0.052 0.000 0.712 297 K HN 0.492 nan 8.250 nan 0.000 0.441 298 A N 1.606 124.486 122.820 0.099 0.000 1.858 298 A HA -0.177 4.151 4.320 0.012 0.000 0.216 298 A C 2.119 179.792 177.584 0.148 0.000 1.190 298 A CA 1.331 53.431 52.037 0.105 0.000 0.617 298 A CB -0.692 18.358 19.000 0.083 0.000 0.827 298 A HN 0.259 nan 8.150 nan 0.000 0.443 299 L N -0.343 120.978 121.223 0.162 0.000 2.127 299 L HA -0.141 4.206 4.340 0.012 0.000 0.211 299 L C 2.157 179.167 176.870 0.234 0.000 1.089 299 L CA 2.650 57.620 54.840 0.216 0.000 0.757 299 L CB -0.691 41.505 42.059 0.229 0.000 0.899 299 L HN 0.376 nan 8.230 nan 0.000 0.434 300 K N -0.086 120.395 120.400 0.136 0.000 1.985 300 K HA -0.072 4.256 4.320 0.012 0.000 0.210 300 K C 2.100 178.743 176.600 0.073 0.000 1.047 300 K CA 1.766 58.093 56.287 0.066 0.000 0.932 300 K CB -0.762 31.739 32.500 0.002 0.000 0.716 300 K HN 0.386 nan 8.250 nan 0.000 0.439 301 A N -0.086 122.786 122.820 0.086 0.000 1.986 301 A HA -0.176 4.151 4.320 0.012 0.000 0.220 301 A C 2.169 179.832 177.584 0.131 0.000 1.171 301 A CA 1.738 53.822 52.037 0.079 0.000 0.640 301 A CB -0.888 18.162 19.000 0.083 0.000 0.811 301 A HN 0.502 nan 8.150 nan 0.000 0.451 302 F N 0.359 120.340 119.950 0.052 0.000 2.084 302 F HA 0.102 4.636 4.527 0.013 0.000 0.296 302 F C 0.977 176.837 175.800 0.100 0.000 1.111 302 F CA 0.510 58.554 58.000 0.073 0.000 1.224 302 F CB -0.475 38.573 39.000 0.080 0.000 0.991 302 F HN 0.107 nan 8.300 nan 0.000 0.471 306 R N 0.232 120.595 120.500 -0.229 0.000 2.161 306 R HA 0.110 4.457 4.340 0.012 0.000 0.213 306 R C 1.809 178.073 176.300 -0.060 0.000 1.055 306 R CA 0.980 56.951 56.100 -0.216 0.000 0.996 306 R CB -0.349 29.651 30.300 -0.499 0.000 0.901 306 R HN 0.218 nan 8.270 nan 0.000 0.456 307 F N -0.584 119.229 119.950 -0.229 0.000 2.387 307 F HA 0.089 4.624 4.527 0.012 0.000 0.278 307 F C 1.766 177.454 175.800 -0.186 0.000 1.010 307 F CA 0.270 58.139 58.000 -0.218 0.000 1.236 307 F CB -0.593 38.231 39.000 -0.294 0.000 1.137 307 F HN -0.215 nan 8.300 nan 0.000 0.604 308 Y N 0.816 121.358 120.300 0.403 0.000 2.274 308 Y HA -0.059 4.498 4.550 0.012 0.000 0.290 308 Y C 1.726 177.638 175.900 0.020 0.000 1.145 308 Y CA 1.603 59.811 58.100 0.180 0.000 1.203 308 Y CB -0.305 38.150 38.460 -0.007 0.000 0.984 308 Y HN -0.033 nan 8.280 nan 0.000 0.533 309 R N -0.240 120.349 120.500 0.148 0.000 2.702 309 R HA 0.043 4.390 4.340 0.012 0.000 0.314 309 R C -0.166 176.140 176.300 0.009 0.000 1.152 309 R CA -0.181 55.948 56.100 0.048 0.000 1.097 309 R CB -0.158 30.154 30.300 0.020 0.000 1.343 309 R HN 0.192 nan 8.270 nan 0.000 0.575 310 H N 0.860 119.877 119.070 -0.089 0.000 2.582 310 H HA 0.117 4.681 4.556 0.012 0.000 0.345 310 H C -1.836 173.426 175.328 -0.111 0.000 1.104 310 H CA -2.007 53.968 56.048 -0.122 0.000 1.390 310 H CB 1.859 31.495 29.762 -0.209 0.000 1.461 310 H HN -0.149 nan 8.280 nan 0.000 0.551 311 P HA -0.181 nan 4.420 nan 0.000 0.215 311 P C 1.185 178.530 177.300 0.074 0.000 1.163 311 P CA 1.661 64.733 63.100 -0.047 0.000 0.894 311 P CB 0.310 31.932 31.700 -0.130 0.000 0.791 312 E N -0.697 119.652 120.200 0.248 0.000 2.070 312 E HA -0.151 4.206 4.350 0.012 0.000 0.197 312 E C 2.011 178.586 176.600 -0.042 0.000 1.004 312 E CA 1.302 57.742 56.400 0.067 0.000 0.805 312 E CB -0.747 28.942 29.700 -0.019 0.000 0.744 312 E HN 0.056 nan 8.360 nan 0.000 0.451 313 V N 1.610 121.474 119.914 -0.084 0.000 2.295 313 V HA -0.259 3.869 4.120 0.012 0.000 0.246 313 V C 2.398 178.426 176.094 -0.110 0.000 1.049 313 V CA 1.532 63.725 62.300 -0.179 0.000 1.024 313 V CB -0.448 31.224 31.823 -0.251 0.000 0.648 313 V HN 0.258 nan 8.190 nan 0.000 0.447 314 L N -0.266 120.922 121.223 -0.057 0.000 2.191 314 L HA -0.186 4.161 4.340 0.012 0.000 0.212 314 L C 2.675 179.509 176.870 -0.061 0.000 1.103 314 L CA 1.747 56.555 54.840 -0.055 0.000 0.769 314 L CB -0.599 41.435 42.059 -0.041 0.000 0.908 314 L HN 0.327 nan 8.230 nan 0.000 0.438 315 R N 0.263 120.733 120.500 -0.051 0.000 2.066 315 R HA -0.151 4.196 4.340 0.012 0.000 0.232 315 R C 2.122 178.387 176.300 -0.057 0.000 1.131 315 R CA 1.268 57.342 56.100 -0.044 0.000 0.955 315 R CB -0.021 30.265 30.300 -0.023 0.000 0.851 315 R HN 0.240 nan 8.270 nan 0.000 0.432 316 E N 0.605 120.760 120.200 -0.075 0.000 2.150 316 E HA -0.211 4.147 4.350 0.012 0.000 0.193 316 E C 1.927 178.437 176.600 -0.150 0.000 0.985 316 E CA 0.861 57.207 56.400 -0.090 0.000 0.814 316 E CB -0.244 29.367 29.700 -0.148 0.000 0.752 316 E HN 0.420 nan 8.360 nan 0.000 0.466 317 R N 1.544 121.959 120.500 -0.143 0.000 2.062 317 R HA -0.124 4.224 4.340 0.012 0.000 0.231 317 R C 2.452 178.664 176.300 -0.145 0.000 1.136 317 R CA 1.535 57.547 56.100 -0.147 0.000 0.948 317 R CB -0.290 29.948 30.300 -0.103 0.000 0.845 317 R HN 0.034 nan 8.270 nan 0.000 0.430 318 R N 1.034 121.469 120.500 -0.108 0.000 2.133 318 R HA -0.211 4.136 4.340 0.012 0.000 0.245 318 R C 1.988 178.215 176.300 -0.121 0.000 1.137 318 R CA 2.441 58.485 56.100 -0.093 0.000 0.947 318 R CB -0.273 29.988 30.300 -0.066 0.000 0.865 318 R HN 0.271 nan 8.270 nan 0.000 0.437 319 K N -0.200 120.120 120.400 -0.134 0.000 2.097 319 K HA -0.096 4.232 4.320 0.012 0.000 0.206 319 K C 2.196 178.617 176.600 -0.298 0.000 1.049 319 K CA 1.323 57.510 56.287 -0.168 0.000 0.933 319 K CB -0.152 32.291 32.500 -0.096 0.000 0.717 319 K HN 0.350 nan 8.250 nan 0.000 0.442 320 A N 1.762 124.335 122.820 -0.412 0.000 1.877 320 A HA -0.218 4.110 4.320 0.012 0.000 0.216 320 A C 1.929 179.296 177.584 -0.361 0.000 1.186 320 A CA 1.509 53.095 52.037 -0.752 0.000 0.620 320 A CB -0.427 18.066 19.000 -0.844 0.000 0.822 320 A HN 0.290 nan 8.150 nan 0.000 0.443 321 E N -0.263 119.817 120.200 -0.200 0.000 2.070 321 E HA -0.209 4.148 4.350 0.012 0.000 0.197 321 E C 2.338 178.886 176.600 -0.086 0.000 1.004 321 E CA 1.177 57.525 56.400 -0.086 0.000 0.805 321 E CB -0.348 29.316 29.700 -0.060 0.000 0.744 321 E HN 0.620 nan 8.360 nan 0.000 0.451 322 A N 0.868 123.605 122.820 -0.138 0.000 1.908 322 A HA -0.182 4.146 4.320 0.012 0.000 0.218 322 A C 2.517 179.931 177.584 -0.283 0.000 1.181 322 A CA 1.480 53.428 52.037 -0.148 0.000 0.627 322 A CB -0.727 18.179 19.000 -0.157 0.000 0.818 322 A HN 0.134 nan 8.150 nan 0.000 0.445 323 V N 0.140 119.792 119.914 -0.437 0.000 2.295 323 V HA -0.258 3.869 4.120 0.012 0.000 0.246 323 V C 2.575 178.647 176.094 -0.038 0.000 1.049 323 V CA 1.971 63.962 62.300 -0.514 0.000 1.024 323 V CB -0.798 30.900 31.823 -0.208 0.000 0.648 323 V HN 0.573 nan 8.190 nan 0.000 0.447 324 L N -0.319 120.955 121.223 0.084 0.000 2.017 324 L HA -0.179 4.168 4.340 0.012 0.000 0.208 324 L C 2.635 179.596 176.870 0.153 0.000 1.073 324 L CA 1.762 56.698 54.840 0.160 0.000 0.745 324 L CB -0.735 41.416 42.059 0.154 0.000 0.894 324 L HN 0.409 nan 8.230 nan 0.000 0.432 325 E N 0.201 120.463 120.200 0.103 0.000 2.072 325 E HA -0.155 4.203 4.350 0.012 0.000 0.191 325 E C 2.238 178.962 176.600 0.206 0.000 0.985 325 E CA 1.061 57.546 56.400 0.142 0.000 0.801 325 E CB -0.352 29.400 29.700 0.087 0.000 0.750 325 E HN 0.555 nan 8.360 nan 0.000 0.452 326 G N 1.845 110.765 108.800 0.199 0.000 2.459 326 G HA2 -0.263 3.705 3.960 0.012 0.000 0.217 326 G HA3 -0.263 3.705 3.960 0.012 0.000 0.217 326 G C 1.636 176.636 174.900 0.166 0.000 1.183 326 G CA 0.741 46.010 45.100 0.282 0.000 0.776 326 G HN 0.068 nan 8.290 nan 0.000 0.552 327 L N -0.916 120.403 121.223 0.161 0.000 2.017 327 L HA 0.011 4.359 4.340 0.012 0.000 0.208 327 L C 2.575 179.390 176.870 -0.092 0.000 1.073 327 L CA 1.079 55.858 54.840 -0.102 0.000 0.745 327 L CB -0.511 41.596 42.059 0.081 0.000 0.894 327 L HN 0.222 nan 8.230 nan 0.000 0.432 328 F N 0.912 120.878 119.950 0.027 0.000 2.069 328 F HA -0.305 4.232 4.527 0.018 0.000 0.298 328 F C 2.476 178.302 175.800 0.045 0.000 1.113 328 F CA 1.416 59.462 58.000 0.077 0.000 1.214 328 F CB -0.389 38.650 39.000 0.065 0.000 0.978 328 F HN 0.021 nan 8.300 nan 0.000 0.474 329 A N 0.520 123.440 122.820 0.166 0.000 1.859 329 A HA -0.201 4.127 4.320 0.012 0.000 0.217 329 A C 2.446 180.008 177.584 -0.037 0.000 1.198 329 A CA 2.556 54.638 52.037 0.075 0.000 0.629 329 A CB -1.738 17.340 19.000 0.130 0.000 0.830 329 A HN 0.565 nan 8.150 nan 0.000 0.446 330 A N -1.622 121.168 122.820 -0.050 0.000 1.902 330 A HA -0.078 4.250 4.320 0.012 0.000 0.217 330 A C 2.104 179.724 177.584 0.060 0.000 1.181 330 A CA 1.764 53.800 52.037 -0.001 0.000 0.623 330 A CB -0.817 18.091 19.000 -0.153 0.000 0.818 330 A HN 0.599 nan 8.150 nan 0.000 0.443 331 Y N 1.180 121.495 120.300 0.024 0.000 2.314 331 Y HA -0.120 4.435 4.550 0.009 0.000 0.293 331 Y C 3.029 178.847 175.900 -0.136 0.000 1.129 331 Y CA 1.281 59.371 58.100 -0.016 0.000 1.201 331 Y CB -1.358 37.111 38.460 0.015 0.000 0.999 331 Y HN 0.516 nan 8.280 nan 0.000 0.541 332 T N -2.181 112.283 114.554 -0.150 0.000 2.896 332 T HA -0.062 4.296 4.350 0.012 0.000 0.263 332 T C 1.937 176.500 174.700 -0.229 0.000 1.050 332 T CA 0.874 62.817 62.100 -0.262 0.000 1.140 332 T CB -0.229 68.340 68.868 -0.499 0.000 0.877 332 T HN 0.185 nan 8.240 nan 0.000 0.457 333 R N 0.344 120.671 120.500 -0.288 0.000 2.075 333 R HA 0.044 4.392 4.340 0.012 0.000 0.232 333 R C 0.071 175.896 176.300 -0.792 0.000 1.126 333 R CA 1.031 56.784 56.100 -0.579 0.000 0.963 333 R CB -0.147 29.689 30.300 -0.774 0.000 0.858 333 R HN 0.480 nan 8.270 nan 0.000 0.435 334 Y N -0.030 120.274 120.300 0.006 0.000 2.748 334 Y HA 0.270 4.821 4.550 0.002 0.000 0.359 334 Y C -1.838 174.097 175.900 0.059 0.000 1.030 334 Y CA -2.677 55.440 58.100 0.028 0.000 1.169 334 Y CB 1.142 39.622 38.460 0.033 0.000 1.127 334 Y HN -0.006 nan 8.280 nan 0.000 0.644 335 P HA -0.213 nan 4.420 nan 0.000 0.222 335 P C 0.969 178.297 177.300 0.046 0.000 1.147 335 P CA 1.447 64.578 63.100 0.051 0.000 0.790 335 P CB 0.410 32.102 31.700 -0.013 0.000 0.780 336 E N 0.625 120.875 120.200 0.083 0.000 2.333 336 E HA -0.156 4.201 4.350 0.012 0.000 0.200 336 E C 1.763 178.395 176.600 0.054 0.000 1.010 336 E CA 0.856 57.292 56.400 0.059 0.000 0.841 336 E CB -1.036 28.712 29.700 0.080 0.000 0.757 336 E HN 0.352 nan 8.360 nan 0.000 0.508 337 L N 0.626 121.914 121.223 0.108 0.000 2.558 337 L HA 0.173 4.521 4.340 0.012 0.000 0.225 337 L C 1.159 178.052 176.870 0.038 0.000 1.128 337 L CA -0.099 54.813 54.840 0.121 0.000 0.868 337 L CB -0.077 42.134 42.059 0.254 0.000 1.006 337 L HN 0.039 nan 8.230 nan 0.000 0.454 338 L N 0.140 121.306 121.223 -0.096 0.000 2.418 338 L HA 0.250 4.597 4.340 0.012 0.000 0.265 338 L C -1.975 174.750 176.870 -0.241 0.000 1.143 338 L CA -1.934 52.711 54.840 -0.326 0.000 0.809 338 L CB 0.002 41.813 42.059 -0.413 0.000 1.124 338 L HN -0.228 nan 8.230 nan 0.000 0.456 339 P HA 0.048 nan 4.420 nan 0.000 0.268 339 P C 0.080 177.276 177.300 -0.173 0.000 1.208 339 P CA -0.333 62.654 63.100 -0.188 0.000 0.777 339 P CB 0.470 32.045 31.700 -0.208 0.000 0.875 340 R N 2.331 122.769 120.500 -0.103 0.000 2.105 340 R HA -0.167 4.180 4.340 0.012 0.000 0.239 340 R C 2.253 178.496 176.300 -0.094 0.000 1.135 340 R CA 2.135 58.186 56.100 -0.083 0.000 0.967 340 R CB -1.534 28.734 30.300 -0.052 0.000 0.861 340 R HN 0.678 nan 8.270 nan 0.000 0.442 341 E N 0.603 120.742 120.200 -0.102 0.000 2.085 341 E HA -0.104 4.254 4.350 0.012 0.000 0.194 341 E C 2.209 178.736 176.600 -0.122 0.000 0.994 341 E CA 1.692 58.035 56.400 -0.095 0.000 0.801 341 E CB -0.683 28.967 29.700 -0.082 0.000 0.743 341 E HN 0.197 nan 8.360 nan 0.000 0.453 342 V N 0.922 120.715 119.914 -0.202 0.000 2.488 342 V HA -0.224 3.903 4.120 0.012 0.000 0.246 342 V C 2.622 178.614 176.094 -0.170 0.000 1.046 342 V CA 1.730 63.890 62.300 -0.234 0.000 1.053 342 V CB -0.466 31.065 31.823 -0.486 0.000 0.679 342 V HN 0.540 nan 8.190 nan 0.000 0.458 343 Q N 0.317 120.021 119.800 -0.160 0.000 2.170 343 Q HA -0.155 4.192 4.340 0.012 0.000 0.203 343 Q C 2.358 178.317 176.000 -0.068 0.000 0.976 343 Q CA 1.652 57.392 55.803 -0.106 0.000 0.858 343 Q CB -0.390 28.295 28.738 -0.087 0.000 0.907 343 Q HN 0.669 nan 8.270 nan 0.000 0.433 344 A N 1.122 123.904 122.820 -0.064 0.000 2.125 344 A HA -0.166 4.161 4.320 0.012 0.000 0.219 344 A C 1.646 179.214 177.584 -0.026 0.000 1.156 344 A CA 1.157 53.170 52.037 -0.040 0.000 0.671 344 A CB -0.100 18.877 19.000 -0.040 0.000 0.794 344 A HN 0.176 nan 8.150 nan 0.000 0.459 345 K N -0.669 119.712 120.400 -0.031 0.000 2.379 345 K HA 0.284 4.611 4.320 0.012 0.000 0.194 345 K C 1.296 177.902 176.600 0.009 0.000 1.031 345 K CA 0.173 56.457 56.287 -0.006 0.000 1.037 345 K CB -0.018 32.478 32.500 -0.007 0.000 0.824 345 K HN 0.475 nan 8.250 nan 0.000 0.516 346 I N 1.676 122.241 120.570 -0.008 0.000 2.226 346 I HA -0.201 3.977 4.170 0.012 0.000 0.245 346 I C -1.001 175.125 176.117 0.015 0.000 1.100 346 I CA 1.170 62.470 61.300 -0.000 0.000 1.374 346 I CB -0.875 37.115 38.000 -0.017 0.000 1.057 346 I HN 0.050 nan 8.210 nan 0.000 0.413 347 P HA -0.225 nan 4.420 nan 0.000 0.215 347 P C 1.366 178.685 177.300 0.032 0.000 1.157 347 P CA 1.610 64.722 63.100 0.019 0.000 0.868 347 P CB -0.152 31.556 31.700 0.014 0.000 0.788 348 E N -0.453 119.772 120.200 0.041 0.000 2.107 348 E HA -0.155 4.202 4.350 0.012 0.000 0.191 348 E C 1.288 177.934 176.600 0.077 0.000 0.982 348 E CA 1.070 57.507 56.400 0.062 0.000 0.809 348 E CB -0.525 29.222 29.700 0.077 0.000 0.756 348 E HN 0.183 nan 8.360 nan 0.000 0.459 349 E N 0.640 120.888 120.200 0.079 0.000 2.447 349 E HA 0.203 4.561 4.350 0.012 0.000 0.204 349 E C 0.690 177.335 176.600 0.076 0.000 0.977 349 E CA 0.730 57.186 56.400 0.094 0.000 0.950 349 E CB 1.195 30.965 29.700 0.116 0.000 0.975 349 E HN 0.366 nan 8.360 nan 0.000 0.496 350 G N 1.674 110.507 108.800 0.056 0.000 2.785 350 G HA2 -0.221 3.746 3.960 0.012 0.000 0.686 350 G HA3 -0.221 3.746 3.960 0.012 0.000 0.686 350 G C 0.305 175.224 174.900 0.030 0.000 1.155 350 G CA -0.112 45.017 45.100 0.048 0.000 0.760 350 G HN 0.140 nan 8.290 nan 0.000 0.624 351 L N 1.402 122.627 121.223 0.002 0.000 1.963 351 L HA -0.058 4.289 4.340 0.012 0.000 0.220 351 L C 2.641 179.481 176.870 -0.049 0.000 1.076 351 L CA 3.388 58.207 54.840 -0.035 0.000 0.772 351 L CB -0.771 41.250 42.059 -0.063 0.000 0.892 351 L HN 0.841 nan 8.230 nan 0.000 0.435 352 E N -0.640 119.506 120.200 -0.091 0.000 2.070 352 E HA -0.276 4.081 4.350 0.012 0.000 0.197 352 E C 2.325 178.978 176.600 0.088 0.000 1.004 352 E CA 1.711 58.057 56.400 -0.089 0.000 0.805 352 E CB -0.307 29.196 29.700 -0.329 0.000 0.744 352 E HN 0.368 nan 8.360 nan 0.000 0.451 353 R N 0.618 121.181 120.500 0.104 0.000 2.075 353 R HA 0.022 4.370 4.340 0.012 0.000 0.232 353 R C 1.995 178.383 176.300 0.148 0.000 1.126 353 R CA 1.637 57.831 56.100 0.156 0.000 0.963 353 R CB -0.754 29.634 30.300 0.147 0.000 0.858 353 R HN 0.177 nan 8.270 nan 0.000 0.435 354 A N -0.179 122.701 122.820 0.100 0.000 1.902 354 A HA -0.099 4.229 4.320 0.012 0.000 0.217 354 A C 2.352 179.999 177.584 0.105 0.000 1.181 354 A CA 1.775 53.862 52.037 0.083 0.000 0.623 354 A CB -0.807 18.209 19.000 0.027 0.000 0.818 354 A HN 0.196 nan 8.150 nan 0.000 0.443 355 V N -1.244 118.724 119.914 0.091 0.000 2.343 355 V HA -0.284 3.843 4.120 0.012 0.000 0.247 355 V C 2.657 178.902 176.094 0.250 0.000 1.051 355 V CA 1.887 64.274 62.300 0.146 0.000 1.036 355 V CB -0.813 31.031 31.823 0.036 0.000 0.654 355 V HN 0.795 nan 8.190 nan 0.000 0.451 356 C N 0.268 119.716 119.300 0.248 0.000 2.413 356 C HA -0.188 4.279 4.460 0.012 0.000 0.277 356 C C 2.580 177.682 174.990 0.186 0.000 1.228 356 C CA 1.521 60.679 59.018 0.233 0.000 1.731 356 C CB -1.148 26.742 27.740 0.251 0.000 2.042 356 C HN 0.643 nan 8.230 nan 0.000 0.468 357 D N -0.976 119.551 120.400 0.211 0.000 2.116 357 D HA -0.171 4.477 4.640 0.012 0.000 0.193 357 D C 1.749 178.159 176.300 0.183 0.000 0.998 357 D CA 1.733 55.854 54.000 0.202 0.000 0.836 357 D CB -0.770 40.138 40.800 0.180 0.000 0.951 357 D HN 0.690 nan 8.370 nan 0.000 0.449 358 Y N 1.375 121.705 120.300 0.051 0.000 2.128 358 Y HA -0.176 4.383 4.550 0.015 0.000 0.284 358 Y C 2.265 178.193 175.900 0.047 0.000 1.154 358 Y CA 1.146 59.254 58.100 0.013 0.000 1.149 358 Y CB -0.559 37.880 38.460 -0.036 0.000 0.976 358 Y HN -0.064 nan 8.280 nan 0.000 0.505 359 I N -0.114 120.465 120.570 0.016 0.000 2.113 359 I HA -0.327 3.850 4.170 0.012 0.000 0.238 359 I C 2.655 178.717 176.117 -0.092 0.000 1.070 359 I CA 1.385 62.655 61.300 -0.050 0.000 1.332 359 I CB -0.929 37.144 38.000 0.121 0.000 1.044 359 I HN 0.280 nan 8.210 nan 0.000 0.402 360 A N 0.762 123.544 122.820 -0.063 0.000 2.032 360 A HA -0.066 4.261 4.320 0.012 0.000 0.221 360 A C 1.607 179.189 177.584 -0.003 0.000 1.165 360 A CA 1.592 53.596 52.037 -0.054 0.000 0.645 360 A CB -1.387 17.628 19.000 0.026 0.000 0.807 360 A HN 0.475 nan 8.150 nan 0.000 0.453 364 D N 0.220 120.602 120.400 -0.031 0.000 2.097 364 D HA -0.040 4.608 4.640 0.012 0.000 0.195 364 D C 2.030 178.484 176.300 0.258 0.000 0.989 364 D CA 1.333 55.302 54.000 -0.051 0.000 0.827 364 D CB -0.224 40.556 40.800 -0.035 0.000 0.966 364 D HN 0.494 nan 8.370 nan 0.000 0.456 365 R N 0.640 121.316 120.500 0.293 0.000 2.073 365 R HA -0.120 4.228 4.340 0.012 0.000 0.234 365 R C 2.058 178.495 176.300 0.229 0.000 1.134 365 R CA 1.026 57.314 56.100 0.313 0.000 0.952 365 R CB -1.391 29.047 30.300 0.230 0.000 0.850 365 R HN 0.226 nan 8.270 nan 0.000 0.433 366 F N 0.828 120.814 119.950 0.060 0.000 2.171 366 F HA -0.030 4.503 4.527 0.011 0.000 0.300 366 F C 1.986 177.825 175.800 0.065 0.000 1.090 366 F CA 1.637 59.660 58.000 0.037 0.000 1.293 366 F CB -0.680 38.314 39.000 -0.011 0.000 1.013 366 F HN 0.161 nan 8.300 nan 0.000 0.486 367 A N 0.275 123.274 122.820 0.299 0.000 1.902 367 A HA -0.170 4.157 4.320 0.012 0.000 0.217 367 A C 2.108 179.827 177.584 0.225 0.000 1.181 367 A CA 1.707 53.885 52.037 0.235 0.000 0.623 367 A CB -1.257 17.807 19.000 0.106 0.000 0.818 367 A HN 0.475 nan 8.150 nan 0.000 0.443 368 L N -0.045 121.335 121.223 0.262 0.000 2.017 368 L HA -0.152 4.195 4.340 0.012 0.000 0.208 368 L C 2.223 179.143 176.870 0.084 0.000 1.073 368 L CA 2.339 57.297 54.840 0.197 0.000 0.745 368 L CB -0.677 41.439 42.059 0.094 0.000 0.894 368 L HN 0.373 nan 8.230 nan 0.000 0.432 369 E N 0.064 120.251 120.200 -0.021 0.000 2.051 369 E HA -0.172 4.185 4.350 0.012 0.000 0.192 369 E C 2.233 178.752 176.600 -0.135 0.000 0.991 369 E CA 1.390 57.722 56.400 -0.114 0.000 0.799 369 E CB -0.701 28.873 29.700 -0.210 0.000 0.748 369 E HN 0.608 nan 8.360 nan 0.000 0.449 370 A N 0.641 123.341 122.820 -0.199 0.000 1.933 370 A HA -0.204 4.123 4.320 0.012 0.000 0.218 370 A C 2.142 179.746 177.584 0.033 0.000 1.175 370 A CA 1.448 53.427 52.037 -0.098 0.000 0.628 370 A CB -0.782 18.207 19.000 -0.018 0.000 0.814 370 A HN 0.355 nan 8.150 nan 0.000 0.444 371 Y N 0.236 120.519 120.300 -0.027 0.000 2.242 371 Y HA -0.118 4.440 4.550 0.013 0.000 0.291 371 Y C 2.445 178.318 175.900 -0.045 0.000 1.137 371 Y CA 1.827 59.913 58.100 -0.024 0.000 1.181 371 Y CB -0.199 38.273 38.460 0.020 0.000 0.989 371 Y HN 0.228 nan 8.280 nan 0.000 0.527 372 R N -0.318 120.170 120.500 -0.021 0.000 2.090 372 R HA -0.105 4.243 4.340 0.012 0.000 0.228 372 R C 2.539 178.748 176.300 -0.151 0.000 1.110 372 R CA 1.364 57.398 56.100 -0.110 0.000 0.973 372 R CB -0.348 29.929 30.300 -0.038 0.000 0.869 372 R HN 0.299 nan 8.270 nan 0.000 0.440 373 R N 1.069 121.500 120.500 -0.115 0.000 2.328 373 R HA 0.003 4.351 4.340 0.012 0.000 0.207 373 R C 1.837 178.070 176.300 -0.112 0.000 1.056 373 R CA 0.945 56.986 56.100 -0.099 0.000 1.016 373 R CB -1.127 29.127 30.300 -0.077 0.000 0.872 373 R HN 0.216 nan 8.270 nan 0.000 0.471 374 L N -0.299 120.820 121.223 -0.173 0.000 2.509 374 L HA 0.164 4.511 4.340 0.012 0.000 0.222 374 L C 0.114 176.866 176.870 -0.197 0.000 1.123 374 L CA 0.285 55.013 54.840 -0.187 0.000 0.856 374 L CB 0.424 42.332 42.059 -0.253 0.000 0.985 374 L HN 0.221 nan 8.230 nan 0.000 0.456 375 S N -1.227 114.350 115.700 -0.205 0.000 2.542 375 S HA 0.566 5.044 4.470 0.012 0.000 0.293 375 S C -2.044 172.484 174.600 -0.120 0.000 1.089 375 S CA -0.970 57.130 58.200 -0.167 0.000 0.961 375 S CB 1.856 64.939 63.200 -0.196 0.000 1.062 375 S HN -0.079 nan 8.310 nan 0.000 0.483 376 P HA 0.000 nan 4.420 nan 0.000 0.216 376 P CA 0.000 63.056 63.100 -0.073 0.000 0.800 376 P CB 0.000 31.663 31.700 -0.062 0.000 0.726