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 1y0b_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAXEALKRK IEEEGVVLSD QVLKVDSFLN HQIDPLLXQR IGDEFASRFA DATA SEQUENCE KDGITKIVTI ESSGIAPAVX TGLKLGVPVV FARKHKSLTL TDNLLTASVY DATA SEQUENCE SFTKQTESQI AVSGTHLSDQ DHVLIIDDFL ANGQAAHGLV SIVKQAGASI DATA SEQUENCE AGIGIVIEKS FQPGRDELVK LGYRVESLAR IQSLEEGKVS FVQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.551 174.600 -0.082 0.000 1.055 -2 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 -2 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 -1 N N 2.511 121.164 118.700 -0.078 0.000 2.171 -1 N HA 0.088 4.828 4.740 0.000 0.000 0.184 -1 N C 1.072 176.521 175.510 -0.101 0.000 1.021 -1 N CA 1.030 54.032 53.050 -0.081 0.000 0.854 -1 N CB -0.215 38.232 38.487 -0.067 0.000 0.994 -1 N HN 0.680 nan 8.380 nan 0.000 0.426 3 A N 1.466 124.202 122.820 -0.140 0.000 1.902 3 A HA -0.132 4.188 4.320 0.000 0.000 0.217 3 A C 2.146 179.616 177.584 -0.189 0.000 1.181 3 A CA 1.544 53.493 52.037 -0.147 0.000 0.623 3 A CB -0.378 18.543 19.000 -0.131 0.000 0.818 3 A HN 0.171 nan 8.150 nan 0.000 0.443 4 L N -0.219 120.893 121.223 -0.185 0.000 2.027 4 L HA -0.108 4.232 4.340 0.000 0.000 0.206 4 L C 2.233 179.007 176.870 -0.160 0.000 1.074 4 L CA 2.234 56.962 54.840 -0.187 0.000 0.745 4 L CB -0.578 41.407 42.059 -0.123 0.000 0.898 4 L HN 0.342 nan 8.230 nan 0.000 0.433 5 K N -0.908 119.374 120.400 -0.198 0.000 2.063 5 K HA -0.214 4.106 4.320 0.000 0.000 0.208 5 K C 2.332 178.887 176.600 -0.075 0.000 1.048 5 K CA 1.587 57.726 56.287 -0.247 0.000 0.928 5 K CB -0.287 31.884 32.500 -0.549 0.000 0.713 5 K HN 0.256 nan 8.250 nan 0.000 0.442 6 R N 1.516 121.947 120.500 -0.114 0.000 2.091 6 R HA -0.146 4.195 4.340 0.000 0.000 0.238 6 R C 1.953 178.202 176.300 -0.086 0.000 1.136 6 R CA 1.600 57.654 56.100 -0.076 0.000 0.959 6 R CB 0.044 30.288 30.300 -0.094 0.000 0.856 6 R HN 0.105 nan 8.270 nan 0.000 0.437 7 K N 0.187 120.466 120.400 -0.203 0.000 2.057 7 K HA -0.113 4.207 4.320 0.000 0.000 0.207 7 K C 2.181 178.683 176.600 -0.162 0.000 1.049 7 K CA 1.433 57.508 56.287 -0.352 0.000 0.931 7 K CB -0.163 31.812 32.500 -0.875 0.000 0.714 7 K HN 0.247 nan 8.250 nan 0.000 0.440 8 I N 1.322 121.893 120.570 0.001 0.000 2.163 8 I HA -0.291 3.879 4.170 0.000 0.000 0.243 8 I C 2.145 178.390 176.117 0.214 0.000 1.085 8 I CA 1.490 62.950 61.300 0.267 0.000 1.347 8 I CB -0.276 37.963 38.000 0.398 0.000 1.044 8 I HN 0.216 nan 8.210 nan 0.000 0.408 9 E N 0.377 120.693 120.200 0.192 0.000 2.077 9 E HA -0.210 4.140 4.350 0.000 0.000 0.193 9 E C 2.151 178.807 176.600 0.093 0.000 0.989 9 E CA 1.070 57.559 56.400 0.149 0.000 0.800 9 E CB -0.017 29.776 29.700 0.155 0.000 0.746 9 E HN 0.465 nan 8.360 nan 0.000 0.452 10 E N 0.328 120.568 120.200 0.066 0.000 2.086 10 E HA -0.096 4.254 4.350 0.000 0.000 0.190 10 E C 1.564 178.207 176.600 0.073 0.000 0.975 10 E CA 0.868 57.297 56.400 0.048 0.000 0.813 10 E CB 0.195 29.903 29.700 0.013 0.000 0.768 10 E HN 0.328 nan 8.360 nan 0.000 0.457 11 E N -0.025 120.244 120.200 0.114 0.000 2.465 11 E HA 0.134 4.484 4.350 0.000 0.000 0.209 11 E C 0.754 177.486 176.600 0.220 0.000 0.951 11 E CA -0.135 56.369 56.400 0.173 0.000 0.997 11 E CB 0.845 30.684 29.700 0.233 0.000 1.025 11 E HN -0.011 nan 8.360 nan 0.000 0.500 12 G N 1.557 110.507 108.800 0.249 0.000 2.398 12 G HA2 0.274 4.234 3.960 0.000 0.000 0.246 12 G HA3 0.274 4.234 3.960 0.000 0.000 0.246 12 G C -0.215 174.760 174.900 0.126 0.000 1.289 12 G CA -0.178 45.053 45.100 0.218 0.000 0.869 12 G HN -0.054 nan 8.290 nan 0.000 0.543 13 V N 3.201 123.173 119.914 0.096 0.000 2.409 13 V HA 0.207 4.327 4.120 0.000 0.000 0.291 13 V C 0.164 176.284 176.094 0.043 0.000 1.020 13 V CA -0.755 61.581 62.300 0.058 0.000 0.848 13 V CB 1.698 33.548 31.823 0.045 0.000 0.990 13 V HN 0.544 nan 8.190 nan 0.000 0.430 14 V N 6.833 126.764 119.914 0.029 0.000 2.405 14 V HA 0.208 4.328 4.120 0.000 0.000 0.264 14 V C 1.002 177.098 176.094 0.005 0.000 1.048 14 V CA 0.118 62.427 62.300 0.016 0.000 0.966 14 V CB 0.937 32.759 31.823 -0.001 0.000 1.015 14 V HN 0.761 nan 8.190 nan 0.000 0.477 15 L N 3.651 124.874 121.223 0.000 0.000 2.354 15 L HA 0.195 4.535 4.340 0.000 0.000 0.212 15 L C 0.997 177.861 176.870 -0.011 0.000 1.091 15 L CA 0.679 55.514 54.840 -0.008 0.000 0.828 15 L CB 0.384 42.433 42.059 -0.016 0.000 0.973 15 L HN 0.869 nan 8.230 nan 0.000 0.461 16 S N -3.462 112.232 115.700 -0.009 0.000 2.655 16 S HA 0.176 4.647 4.470 0.000 0.000 0.266 16 S C -0.263 174.331 174.600 -0.010 0.000 1.149 16 S CA -0.730 57.463 58.200 -0.011 0.000 0.818 16 S CB 0.922 64.117 63.200 -0.008 0.000 1.130 16 S HN -0.102 nan 8.310 nan 0.000 0.476 17 D N 0.579 120.964 120.400 -0.024 0.000 2.311 17 D HA -0.009 4.631 4.640 0.000 0.000 0.212 17 D C 1.305 177.633 176.300 0.048 0.000 0.972 17 D CA 1.272 55.239 54.000 -0.054 0.000 0.887 17 D CB 0.029 40.784 40.800 -0.074 0.000 0.915 17 D HN 0.438 nan 8.370 nan 0.000 0.497 18 Q N -0.677 119.173 119.800 0.084 0.000 2.316 18 Q HA 0.169 4.509 4.340 0.000 0.000 0.235 18 Q C -0.259 175.777 176.000 0.061 0.000 0.863 18 Q CA 0.201 56.085 55.803 0.135 0.000 0.939 18 Q CB 2.185 30.956 28.738 0.055 0.000 1.108 18 Q HN 0.071 nan 8.270 nan 0.000 0.522 19 V N 2.197 122.124 119.914 0.023 0.000 2.483 19 V HA 0.335 4.455 4.120 0.000 0.000 0.297 19 V C -0.931 175.156 176.094 -0.012 0.000 1.027 19 V CA -0.854 61.421 62.300 -0.043 0.000 0.855 19 V CB 1.994 33.777 31.823 -0.066 0.000 0.995 19 V HN 0.090 nan 8.190 nan 0.000 0.424 20 L N 5.035 126.249 121.223 -0.016 0.000 2.305 20 L HA 0.583 4.923 4.340 0.000 0.000 0.284 20 L C -0.130 176.761 176.870 0.035 0.000 1.013 20 L CA -0.141 54.736 54.840 0.062 0.000 0.819 20 L CB 1.273 43.448 42.059 0.195 0.000 1.227 20 L HN 0.645 nan 8.230 nan 0.000 0.417 21 K N 4.468 124.888 120.400 0.035 0.000 2.248 21 K HA 0.490 4.810 4.320 0.000 0.000 0.281 21 K C -0.355 176.266 176.600 0.036 0.000 1.054 21 K CA -0.344 55.951 56.287 0.014 0.000 0.903 21 K CB 0.778 33.280 32.500 0.004 0.000 1.077 21 K HN 0.620 nan 8.250 nan 0.000 0.474 22 V N 0.867 120.766 119.914 -0.024 0.000 2.778 22 V HA 0.212 4.332 4.120 0.000 0.000 0.356 22 V C 0.010 175.901 176.094 -0.338 0.000 1.283 22 V CA -0.562 61.592 62.300 -0.243 0.000 1.247 22 V CB 0.540 32.087 31.823 -0.460 0.000 1.408 22 V HN 0.659 nan 8.190 nan 0.000 0.620 23 D N 2.045 122.379 120.400 -0.110 0.000 2.310 23 D HA -0.101 4.539 4.640 0.000 0.000 0.212 23 D C 2.300 178.595 176.300 -0.008 0.000 0.965 23 D CA 1.842 55.825 54.000 -0.027 0.000 0.879 23 D CB 0.238 41.068 40.800 0.051 0.000 0.921 23 D HN 0.760 nan 8.370 nan 0.000 0.510 24 S N -0.635 115.065 115.700 -0.000 0.000 2.527 24 S HA -0.029 4.441 4.470 0.000 0.000 0.222 24 S C 1.324 176.029 174.600 0.176 0.000 0.985 24 S CA 0.077 58.336 58.200 0.099 0.000 0.921 24 S CB -0.371 62.927 63.200 0.164 0.000 0.772 24 S HN 0.423 nan 8.310 nan 0.000 0.529 25 F N -2.248 117.728 119.950 0.044 0.000 2.938 25 F HA 0.572 5.099 4.527 0.000 0.000 0.370 25 F C 0.890 176.711 175.800 0.034 0.000 0.981 25 F CA -0.710 57.307 58.000 0.028 0.000 1.108 25 F CB 0.187 39.201 39.000 0.022 0.000 1.086 25 F HN 0.163 nan 8.300 nan 0.000 0.569 26 L N 0.656 121.636 121.223 -0.405 0.000 2.641 26 L HA 0.495 4.835 4.340 0.000 0.000 0.207 26 L C 0.984 177.806 176.870 -0.080 0.000 1.049 26 L CA 1.001 55.714 54.840 -0.212 0.000 0.866 26 L CB -0.165 41.690 42.059 -0.340 0.000 1.264 26 L HN 0.014 nan 8.230 nan 0.000 0.483 27 N N -1.684 116.969 118.700 -0.077 0.000 2.236 27 N HA 0.053 4.793 4.740 0.000 0.000 0.196 27 N C 0.469 176.034 175.510 0.091 0.000 1.114 27 N CA 0.455 53.515 53.050 0.016 0.000 0.859 27 N CB 0.686 39.185 38.487 0.020 0.000 0.982 27 N HN 0.472 nan 8.380 nan 0.000 0.493 28 H N -0.469 118.572 119.070 -0.049 0.000 1.690 28 H HA 0.208 4.764 4.556 0.000 0.000 0.139 28 H C -0.389 174.927 175.328 -0.020 0.000 1.095 28 H CA 0.188 56.217 56.048 -0.032 0.000 1.028 28 H CB 0.378 30.122 29.762 -0.030 0.000 0.687 28 H HN -0.041 nan 8.280 nan 0.000 0.294 29 Q N 1.516 121.255 119.800 -0.102 0.000 2.256 29 Q HA 0.507 4.847 4.340 0.000 0.000 0.254 29 Q C -0.945 175.044 176.000 -0.019 0.000 0.916 29 Q CA -0.567 55.169 55.803 -0.112 0.000 0.932 29 Q CB 0.939 29.632 28.738 -0.075 0.000 1.207 29 Q HN 0.434 nan 8.270 nan 0.000 0.426 30 I N 2.855 123.420 120.570 -0.008 0.000 2.404 30 I HA 0.191 4.361 4.170 0.000 0.000 0.293 30 I C -0.571 175.579 176.117 0.055 0.000 0.992 30 I CA -0.837 60.484 61.300 0.035 0.000 1.149 30 I CB 1.702 39.711 38.000 0.014 0.000 1.315 30 I HN 0.585 nan 8.210 nan 0.000 0.446 31 D N 8.539 129.002 120.400 0.104 0.000 2.411 31 D HA 0.235 4.875 4.640 0.000 0.000 0.225 31 D C -1.739 174.590 176.300 0.049 0.000 1.156 31 D CA -2.168 51.877 54.000 0.075 0.000 0.874 31 D CB 1.517 42.371 40.800 0.090 0.000 1.034 31 D HN 0.187 nan 8.370 nan 0.000 0.502 32 P HA -0.096 nan 4.420 nan 0.000 0.218 32 P C 1.534 178.841 177.300 0.012 0.000 1.149 32 P CA 0.163 63.274 63.100 0.018 0.000 0.817 32 P CB 0.337 32.042 31.700 0.009 0.000 0.785 33 L N -1.159 120.066 121.223 0.005 0.000 2.017 33 L HA -0.025 4.315 4.340 0.000 0.000 0.208 33 L C 1.258 178.120 176.870 -0.013 0.000 1.073 33 L CA 1.247 56.083 54.840 -0.006 0.000 0.745 33 L CB -1.316 40.735 42.059 -0.013 0.000 0.894 33 L HN -0.090 nan 8.230 nan 0.000 0.432 37 R N 0.707 121.188 120.500 -0.031 0.000 2.096 37 R HA -0.001 4.339 4.340 0.000 0.000 0.235 37 R C 2.144 178.386 176.300 -0.097 0.000 1.127 37 R CA 1.676 57.742 56.100 -0.057 0.000 0.968 37 R CB -0.110 30.149 30.300 -0.067 0.000 0.861 37 R HN 0.333 nan 8.270 nan 0.000 0.440 38 I N -0.001 120.504 120.570 -0.108 0.000 2.179 38 I HA -0.190 3.980 4.170 0.000 0.000 0.242 38 I C 2.578 178.582 176.117 -0.187 0.000 1.088 38 I CA 1.549 62.721 61.300 -0.213 0.000 1.357 38 I CB -0.625 37.296 38.000 -0.131 0.000 1.051 38 I HN 0.295 nan 8.210 nan 0.000 0.409 39 G N 0.240 109.048 108.800 0.013 0.000 2.418 39 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 39 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 39 G C 1.217 176.175 174.900 0.096 0.000 1.158 39 G CA 1.014 46.192 45.100 0.130 0.000 0.771 39 G HN 0.286 nan 8.290 nan 0.000 0.545 40 D N 0.095 120.510 120.400 0.025 0.000 2.178 40 D HA -0.047 4.593 4.640 0.000 0.000 0.201 40 D C 2.316 178.622 176.300 0.010 0.000 0.980 40 D CA 1.150 55.162 54.000 0.021 0.000 0.842 40 D CB -0.098 40.700 40.800 -0.003 0.000 0.948 40 D HN 0.388 nan 8.370 nan 0.000 0.472 41 E N -0.053 120.107 120.200 -0.066 0.000 2.072 41 E HA -0.086 4.265 4.350 0.000 0.000 0.190 41 E C 1.874 178.473 176.600 -0.001 0.000 0.982 41 E CA 0.905 57.243 56.400 -0.104 0.000 0.803 41 E CB -0.502 29.053 29.700 -0.242 0.000 0.755 41 E HN 0.327 nan 8.360 nan 0.000 0.453 42 F N 0.421 120.422 119.950 0.084 0.000 2.095 42 F HA -0.186 4.341 4.527 0.000 0.000 0.298 42 F C 2.389 178.320 175.800 0.219 0.000 1.104 42 F CA 0.690 58.790 58.000 0.167 0.000 1.232 42 F CB -0.369 38.690 39.000 0.099 0.000 0.987 42 F HN 0.164 nan 8.300 nan 0.000 0.475 43 A N -0.788 122.219 122.820 0.312 0.000 1.908 43 A HA -0.252 4.068 4.320 0.000 0.000 0.218 43 A C 2.255 179.948 177.584 0.182 0.000 1.181 43 A CA 2.071 54.239 52.037 0.218 0.000 0.627 43 A CB -1.197 17.884 19.000 0.134 0.000 0.818 43 A HN 0.351 nan 8.150 nan 0.000 0.445 44 S N -0.588 115.188 115.700 0.126 0.000 2.368 44 S HA -0.196 4.274 4.470 0.000 0.000 0.225 44 S C 2.165 176.796 174.600 0.052 0.000 1.030 44 S CA 1.554 59.795 58.200 0.069 0.000 0.999 44 S CB -0.337 62.881 63.200 0.029 0.000 0.844 44 S HN 0.627 nan 8.310 nan 0.000 0.459 45 R N -1.003 119.537 120.500 0.067 0.000 2.148 45 R HA 0.033 4.373 4.340 0.000 0.000 0.227 45 R C 0.857 176.995 176.300 -0.269 0.000 1.103 45 R CA 1.245 57.290 56.100 -0.092 0.000 0.983 45 R CB -0.236 30.011 30.300 -0.088 0.000 0.874 45 R HN 0.453 nan 8.270 nan 0.000 0.451 46 F N -0.643 119.351 119.950 0.074 0.000 2.668 46 F HA 0.327 4.854 4.527 0.000 0.000 0.301 46 F C 1.670 177.502 175.800 0.054 0.000 1.106 46 F CA -0.367 57.669 58.000 0.059 0.000 1.289 46 F CB 0.441 39.468 39.000 0.044 0.000 1.006 46 F HN -0.041 nan 8.300 nan 0.000 0.535 47 A N 0.014 122.925 122.820 0.150 0.000 1.972 47 A HA -0.126 4.194 4.320 0.000 0.000 0.219 47 A C 2.148 179.788 177.584 0.093 0.000 1.169 47 A CA 1.462 53.565 52.037 0.110 0.000 0.635 47 A CB -0.146 18.895 19.000 0.069 0.000 0.810 47 A HN 0.100 nan 8.150 nan 0.000 0.446 48 K N -0.177 120.270 120.400 0.078 0.000 2.373 48 K HA 0.096 4.416 4.320 0.000 0.000 0.202 48 K C -0.262 176.392 176.600 0.090 0.000 1.025 48 K CA 0.120 56.445 56.287 0.065 0.000 1.115 48 K CB 0.397 32.917 32.500 0.034 0.000 0.858 48 K HN 0.400 nan 8.250 nan 0.000 0.525 49 D N 0.668 121.157 120.400 0.148 0.000 2.340 49 D HA 0.049 4.689 4.640 0.000 0.000 0.217 49 D C 0.771 177.232 176.300 0.269 0.000 1.081 49 D CA 0.196 54.325 54.000 0.215 0.000 0.842 49 D CB 0.611 41.598 40.800 0.312 0.000 0.934 49 D HN 0.306 nan 8.370 nan 0.000 0.511 50 G N 1.893 110.807 108.800 0.190 0.000 2.246 50 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 50 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 50 G C 0.339 175.384 174.900 0.241 0.000 1.055 50 G CA -0.397 44.804 45.100 0.170 0.000 0.851 50 G HN 0.243 nan 8.290 nan 0.000 0.500 51 I N 1.140 121.825 120.570 0.193 0.000 2.683 51 I HA 0.128 4.298 4.170 0.000 0.000 0.286 51 I C 1.787 177.950 176.117 0.077 0.000 1.175 51 I CA 1.416 62.778 61.300 0.102 0.000 1.429 51 I CB 0.442 38.458 38.000 0.026 0.000 1.371 51 I HN 0.406 nan 8.210 nan 0.000 0.569 52 T N 2.287 116.878 114.554 0.062 0.000 2.971 52 T HA 0.222 4.572 4.350 0.000 0.000 0.252 52 T C 0.507 175.216 174.700 0.015 0.000 1.022 52 T CA -0.156 61.971 62.100 0.046 0.000 0.980 52 T CB 0.661 69.566 68.868 0.062 0.000 1.044 52 T HN 0.606 nan 8.240 nan 0.000 0.501 53 K N 0.321 120.712 120.400 -0.015 0.000 2.598 53 K HA 0.512 4.832 4.320 0.000 0.000 0.271 53 K C -2.064 174.490 176.600 -0.078 0.000 0.947 53 K CA -0.920 55.347 56.287 -0.032 0.000 0.854 53 K CB 1.645 34.134 32.500 -0.019 0.000 1.401 53 K HN -0.031 nan 8.250 nan 0.000 0.415 54 I N 3.260 123.786 120.570 -0.073 0.000 2.412 54 I HA 0.421 4.592 4.170 0.000 0.000 0.296 54 I C -0.404 175.664 176.117 -0.081 0.000 0.987 54 I CA -0.947 60.289 61.300 -0.107 0.000 1.180 54 I CB 1.452 39.398 38.000 -0.091 0.000 1.340 54 I HN 0.311 nan 8.210 nan 0.000 0.455 55 V N 5.088 124.938 119.914 -0.107 0.000 2.540 55 V HA 0.652 4.772 4.120 0.000 0.000 0.302 55 V C 0.126 176.177 176.094 -0.071 0.000 1.035 55 V CA -0.253 62.004 62.300 -0.072 0.000 0.873 55 V CB 2.128 33.903 31.823 -0.080 0.000 0.992 55 V HN 0.967 nan 8.190 nan 0.000 0.428 56 T N 4.189 118.738 114.554 -0.009 0.000 2.626 56 T HA 0.733 5.083 4.350 0.000 0.000 0.279 56 T C -1.614 173.125 174.700 0.064 0.000 0.983 56 T CA -0.443 61.659 62.100 0.004 0.000 1.059 56 T CB 1.641 70.513 68.868 0.006 0.000 1.396 56 T HN 0.562 nan 8.240 nan 0.000 0.519 57 I N 1.416 122.028 120.570 0.070 0.000 2.686 57 I HA 0.446 4.616 4.170 0.000 0.000 0.295 57 I C -0.293 175.880 176.117 0.093 0.000 1.114 57 I CA -0.971 60.394 61.300 0.107 0.000 1.038 57 I CB 2.007 40.043 38.000 0.060 0.000 1.238 57 I HN 0.908 nan 8.210 nan 0.000 0.420 58 E N 4.840 125.125 120.200 0.142 0.000 2.415 58 E HA 0.093 4.443 4.350 0.000 0.000 0.262 58 E C -0.578 176.038 176.600 0.026 0.000 1.038 58 E CA -0.254 56.157 56.400 0.019 0.000 0.921 58 E CB 1.071 30.817 29.700 0.076 0.000 0.950 58 E HN 0.562 nan 8.360 nan 0.000 0.438 59 S N 1.857 117.553 115.700 -0.007 0.000 2.545 59 S HA -0.025 4.445 4.470 0.000 0.000 0.232 59 S C 1.706 176.270 174.600 -0.059 0.000 1.070 59 S CA 0.136 58.295 58.200 -0.068 0.000 0.923 59 S CB 0.284 63.455 63.200 -0.048 0.000 0.806 59 S HN 0.518 nan 8.310 nan 0.000 0.506 60 S N 1.587 117.282 115.700 -0.008 0.000 2.447 60 S HA -0.005 4.465 4.470 0.000 0.000 0.233 60 S C 2.001 176.608 174.600 0.011 0.000 1.006 60 S CA 0.979 59.186 58.200 0.012 0.000 0.957 60 S CB -0.471 62.762 63.200 0.054 0.000 0.773 60 S HN 0.635 nan 8.310 nan 0.000 0.507 61 G N 1.439 110.241 108.800 0.003 0.000 2.484 61 G HA2 -0.045 3.915 3.960 0.000 0.000 0.218 61 G HA3 -0.045 3.915 3.960 0.000 0.000 0.218 61 G C 1.259 176.149 174.900 -0.017 0.000 1.130 61 G CA 0.192 45.293 45.100 0.001 0.000 0.784 61 G HN 0.476 nan 8.290 nan 0.000 0.543 62 I N 1.358 121.892 120.570 -0.060 0.000 2.127 62 I HA -0.232 3.938 4.170 0.000 0.000 0.241 62 I C 3.301 179.392 176.117 -0.044 0.000 1.075 62 I CA 1.123 62.367 61.300 -0.094 0.000 1.334 62 I CB -0.282 37.572 38.000 -0.243 0.000 1.040 62 I HN 0.247 nan 8.210 nan 0.000 0.405 63 A N 1.537 124.339 122.820 -0.031 0.000 1.851 63 A HA -0.140 4.180 4.320 0.000 0.000 0.216 63 A C 0.247 177.851 177.584 0.032 0.000 1.195 63 A CA 2.007 54.043 52.037 -0.002 0.000 0.622 63 A CB -2.138 16.865 19.000 0.005 0.000 0.831 63 A HN 0.323 nan 8.150 nan 0.000 0.444 64 P HA -0.098 nan 4.420 nan 0.000 0.218 64 P C 1.564 178.928 177.300 0.106 0.000 1.149 64 P CA 1.839 65.008 63.100 0.116 0.000 0.817 64 P CB -0.191 31.613 31.700 0.174 0.000 0.785 65 A N 0.234 123.078 122.820 0.041 0.000 1.877 65 A HA -0.038 4.282 4.320 0.000 0.000 0.216 65 A C 1.625 179.220 177.584 0.020 0.000 1.186 65 A CA 1.108 53.147 52.037 0.003 0.000 0.620 65 A CB -1.375 17.614 19.000 -0.017 0.000 0.822 65 A HN 0.073 nan 8.150 nan 0.000 0.443 69 G N 1.763 110.580 108.800 0.029 0.000 2.422 69 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 69 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 69 G C 1.488 176.403 174.900 0.026 0.000 1.146 69 G CA 1.351 46.462 45.100 0.017 0.000 0.769 69 G HN 0.382 nan 8.290 nan 0.000 0.547 70 L N 0.532 121.773 121.223 0.030 0.000 2.012 70 L HA 0.048 4.388 4.340 0.000 0.000 0.210 70 L C 2.614 179.503 176.870 0.031 0.000 1.073 70 L CA 2.382 57.238 54.840 0.027 0.000 0.748 70 L CB -0.463 41.611 42.059 0.026 0.000 0.891 70 L HN 0.160 nan 8.230 nan 0.000 0.431 71 K N -0.580 119.844 120.400 0.040 0.000 2.062 71 K HA -0.032 4.288 4.320 0.000 0.000 0.205 71 K C 1.963 178.591 176.600 0.047 0.000 1.051 71 K CA 1.513 57.827 56.287 0.043 0.000 0.941 71 K CB -0.366 32.166 32.500 0.054 0.000 0.719 71 K HN 0.406 nan 8.250 nan 0.000 0.440 72 L N -0.735 120.519 121.223 0.051 0.000 2.395 72 L HA 0.106 4.447 4.340 0.000 0.000 0.218 72 L C 0.856 177.750 176.870 0.039 0.000 1.130 72 L CA 0.555 55.426 54.840 0.052 0.000 0.826 72 L CB -0.359 41.732 42.059 0.053 0.000 0.941 72 L HN 0.532 nan 8.230 nan 0.000 0.451 73 G N 1.187 110.006 108.800 0.032 0.000 2.272 73 G HA2 -0.204 3.756 3.960 0.000 0.000 0.280 73 G HA3 -0.204 3.756 3.960 0.000 0.000 0.280 73 G C -0.047 174.867 174.900 0.023 0.000 1.067 73 G CA 0.315 45.430 45.100 0.026 0.000 0.902 73 G HN 0.306 nan 8.290 nan 0.000 0.500 74 V N -3.541 116.384 119.914 0.019 0.000 3.040 74 V HA 0.970 5.090 4.120 0.000 0.000 0.312 74 V C -2.204 173.894 176.094 0.007 0.000 1.115 74 V CA -2.771 59.537 62.300 0.013 0.000 0.998 74 V CB 2.085 33.913 31.823 0.008 0.000 1.042 74 V HN 0.091 nan 8.190 nan 0.000 0.433 75 P HA 0.459 nan 4.420 nan 0.000 0.272 75 P C -0.980 176.316 177.300 -0.007 0.000 1.230 75 P CA -0.240 62.859 63.100 -0.002 0.000 0.788 75 P CB 0.906 32.603 31.700 -0.004 0.000 0.949 76 V N 2.163 122.076 119.914 -0.002 0.000 2.487 76 V HA 0.312 4.432 4.120 0.000 0.000 0.298 76 V C -0.187 175.917 176.094 0.016 0.000 1.028 76 V CA -0.626 61.680 62.300 0.010 0.000 0.860 76 V CB 2.150 33.994 31.823 0.035 0.000 0.991 76 V HN 0.206 nan 8.190 nan 0.000 0.427 77 V N 5.685 125.600 119.914 0.002 0.000 2.417 77 V HA 0.521 4.641 4.120 0.000 0.000 0.291 77 V C -0.455 175.661 176.094 0.038 0.000 1.024 77 V CA -0.600 61.675 62.300 -0.041 0.000 0.861 77 V CB 1.385 33.172 31.823 -0.058 0.000 0.985 77 V HN 0.771 nan 8.190 nan 0.000 0.436 78 F N 3.012 122.937 119.950 -0.041 0.000 2.404 78 F HA 0.902 5.429 4.527 0.000 0.000 0.354 78 F C 0.437 176.229 175.800 -0.013 0.000 1.122 78 F CA -1.029 56.954 58.000 -0.028 0.000 1.080 78 F CB 0.729 39.716 39.000 -0.021 0.000 1.131 78 F HN 0.557 nan 8.300 nan 0.000 0.471 79 A N 5.118 127.991 122.820 0.089 0.000 2.483 79 A HA 0.452 4.772 4.320 0.000 0.000 0.238 79 A C 0.228 177.885 177.584 0.122 0.000 1.070 79 A CA -0.555 51.506 52.037 0.039 0.000 0.770 79 A CB 0.248 19.268 19.000 0.034 0.000 1.008 79 A HN 0.949 nan 8.150 nan 0.000 0.497 80 R N 0.874 121.412 120.500 0.062 0.000 2.604 80 R HA 0.364 4.704 4.340 0.000 0.000 0.287 80 R C 0.158 176.496 176.300 0.063 0.000 0.970 80 R CA -0.598 55.571 56.100 0.115 0.000 0.946 80 R CB 1.552 31.906 30.300 0.089 0.000 1.127 80 R HN 0.797 nan 8.270 nan 0.000 0.473 81 K N 0.483 120.927 120.400 0.074 0.000 2.334 81 K HA 0.139 4.459 4.320 0.000 0.000 0.195 81 K C 0.272 176.710 176.600 -0.270 0.000 1.045 81 K CA 0.545 56.786 56.287 -0.076 0.000 1.004 81 K CB 0.469 32.928 32.500 -0.068 0.000 0.837 81 K HN 0.488 nan 8.250 nan 0.000 0.510 82 H N 0.307 119.397 119.070 0.034 0.000 2.834 82 H HA 0.279 4.835 4.556 0.000 0.000 0.369 82 H C -0.628 174.714 175.328 0.024 0.000 1.174 82 H CA -0.927 55.135 56.048 0.024 0.000 1.165 82 H CB 1.450 31.225 29.762 0.022 0.000 1.820 82 H HN -0.195 nan 8.280 nan 0.000 0.558 83 K N 1.420 121.907 120.400 0.144 0.000 2.448 83 K HA 0.128 4.448 4.320 0.000 0.000 0.278 83 K C 0.144 176.795 176.600 0.085 0.000 1.009 83 K CA 0.198 56.536 56.287 0.084 0.000 0.995 83 K CB 0.513 33.049 32.500 0.060 0.000 0.917 83 K HN 0.644 nan 8.250 nan 0.000 0.481 84 S N 1.720 117.456 115.700 0.060 0.000 2.667 84 S HA 0.243 4.713 4.470 0.000 0.000 0.292 84 S C 0.476 175.097 174.600 0.035 0.000 1.126 84 S CA -0.989 57.242 58.200 0.053 0.000 0.881 84 S CB 1.074 64.313 63.200 0.065 0.000 1.132 84 S HN 0.513 nan 8.310 nan 0.000 0.492 85 L N 1.282 122.524 121.223 0.032 0.000 2.042 85 L HA 0.024 4.364 4.340 0.000 0.000 0.210 85 L C 2.181 179.062 176.870 0.019 0.000 1.076 85 L CA 2.844 57.698 54.840 0.023 0.000 0.749 85 L CB -0.856 41.217 42.059 0.023 0.000 0.893 85 L HN 1.076 nan 8.230 nan 0.000 0.432 86 T N -4.198 110.368 114.554 0.019 0.000 3.003 86 T HA 0.203 4.553 4.350 0.000 0.000 0.261 86 T C 0.496 175.203 174.700 0.012 0.000 1.003 86 T CA -0.304 61.805 62.100 0.015 0.000 0.917 86 T CB -0.190 68.689 68.868 0.017 0.000 1.084 86 T HN 0.022 nan 8.240 nan 0.000 0.522 87 L N 4.348 125.576 121.223 0.008 0.000 2.404 87 L HA 0.458 4.798 4.340 0.000 0.000 0.277 87 L C 0.997 177.868 176.870 0.000 0.000 1.184 87 L CA 0.467 55.308 54.840 0.000 0.000 1.013 87 L CB -0.095 41.958 42.059 -0.011 0.000 1.318 87 L HN 0.434 nan 8.230 nan 0.000 0.435 88 T N -1.606 112.946 114.554 -0.003 0.000 2.969 88 T HA 0.325 4.676 4.350 0.000 0.000 0.258 88 T C 0.015 174.708 174.700 -0.013 0.000 0.962 88 T CA 0.170 62.267 62.100 -0.005 0.000 0.903 88 T CB 0.138 69.005 68.868 -0.001 0.000 1.177 88 T HN 0.490 nan 8.240 nan 0.000 0.511 89 D N 0.105 120.491 120.400 -0.022 0.000 2.570 89 D HA 0.353 4.993 4.640 0.000 0.000 0.244 89 D C -0.564 175.708 176.300 -0.048 0.000 1.178 89 D CA -0.825 53.156 54.000 -0.032 0.000 0.881 89 D CB 0.215 40.996 40.800 -0.033 0.000 1.453 89 D HN -0.107 nan 8.370 nan 0.000 0.447 90 N N -0.356 118.316 118.700 -0.047 0.000 2.721 90 N HA -0.162 4.578 4.740 0.000 0.000 0.249 90 N C -0.615 174.866 175.510 -0.049 0.000 1.072 90 N CA 0.372 53.389 53.050 -0.055 0.000 0.710 90 N CB -1.203 37.234 38.487 -0.083 0.000 0.993 90 N HN 0.527 nan 8.380 nan 0.000 0.547 91 L N 0.813 122.015 121.223 -0.034 0.000 2.410 91 L HA 0.185 4.525 4.340 0.000 0.000 0.273 91 L C 0.905 177.761 176.870 -0.023 0.000 1.144 91 L CA 0.196 55.020 54.840 -0.027 0.000 0.863 91 L CB 0.356 42.403 42.059 -0.020 0.000 1.140 91 L HN 0.042 nan 8.230 nan 0.000 0.463 92 L N 4.086 125.296 121.223 -0.022 0.000 2.287 92 L HA 0.484 4.824 4.340 0.000 0.000 0.287 92 L C 0.281 177.143 176.870 -0.013 0.000 1.022 92 L CA -0.373 54.457 54.840 -0.017 0.000 0.814 92 L CB 1.671 43.719 42.059 -0.017 0.000 1.217 92 L HN 0.647 nan 8.230 nan 0.000 0.420 93 T N 0.219 114.767 114.554 -0.009 0.000 2.908 93 T HA 0.905 5.255 4.350 0.000 0.000 0.290 93 T C -0.526 174.172 174.700 -0.002 0.000 1.034 93 T CA -0.826 61.270 62.100 -0.008 0.000 1.010 93 T CB 2.500 71.363 68.868 -0.009 0.000 1.068 93 T HN 0.653 nan 8.240 nan 0.000 0.481 94 A N 1.175 123.995 122.820 -0.000 0.000 2.515 94 A HA 0.748 5.068 4.320 0.000 0.000 0.298 94 A C -0.247 177.342 177.584 0.009 0.000 1.059 94 A CA -0.917 51.125 52.037 0.008 0.000 0.698 94 A CB 1.652 20.661 19.000 0.016 0.000 1.289 94 A HN 0.800 nan 8.150 nan 0.000 0.404 95 S N 0.290 115.999 115.700 0.015 0.000 2.513 95 S HA 0.506 4.976 4.470 0.000 0.000 0.276 95 S C -0.342 174.282 174.600 0.040 0.000 1.254 95 S CA -0.342 57.870 58.200 0.019 0.000 1.053 95 S CB 0.966 64.178 63.200 0.020 0.000 0.958 95 S HN 0.655 nan 8.310 nan 0.000 0.491 96 V N 4.570 124.507 119.914 0.037 0.000 2.376 96 V HA 0.239 4.359 4.120 0.000 0.000 0.287 96 V C -0.742 175.391 176.094 0.065 0.000 1.015 96 V CA -0.829 61.510 62.300 0.064 0.000 0.834 96 V CB 0.736 32.584 31.823 0.042 0.000 1.001 96 V HN 0.867 nan 8.190 nan 0.000 0.428 97 Y N 4.113 124.396 120.300 -0.027 0.000 2.465 97 Y HA 0.360 4.911 4.550 0.000 0.000 0.331 97 Y C 0.809 176.674 175.900 -0.058 0.000 1.102 97 Y CA 0.497 58.541 58.100 -0.092 0.000 1.358 97 Y CB 1.161 39.507 38.460 -0.189 0.000 1.213 97 Y HN 0.642 nan 8.280 nan 0.000 0.525 98 S N 5.797 121.097 115.700 -0.666 0.000 2.457 98 S HA 0.261 4.731 4.470 0.000 0.000 0.289 98 S C 0.540 174.701 174.600 -0.732 0.000 1.163 98 S CA -0.624 57.314 58.200 -0.437 0.000 1.078 98 S CB 0.120 63.159 63.200 -0.269 0.000 0.987 98 S HN 0.726 nan 8.310 nan 0.000 0.482 99 F N 2.959 122.730 119.950 -0.298 0.000 2.206 99 F HA 0.002 4.529 4.527 0.000 0.000 0.298 99 F C 2.635 178.377 175.800 -0.097 0.000 1.090 99 F CA 1.345 59.288 58.000 -0.095 0.000 1.323 99 F CB -0.646 38.390 39.000 0.060 0.000 1.028 99 F HN 0.565 nan 8.300 nan 0.000 0.492 100 T N -0.602 113.987 114.554 0.058 0.000 2.732 100 T HA -0.135 4.215 4.350 0.000 0.000 0.261 100 T C 1.845 176.514 174.700 -0.052 0.000 1.040 100 T CA 1.082 63.189 62.100 0.012 0.000 1.145 100 T CB -0.260 68.608 68.868 0.000 0.000 0.866 100 T HN 0.149 nan 8.240 nan 0.000 0.427 101 K N 0.583 120.913 120.400 -0.118 0.000 2.288 101 K HA 0.017 4.337 4.320 0.000 0.000 0.201 101 K C 0.998 177.496 176.600 -0.170 0.000 1.048 101 K CA 0.493 56.701 56.287 -0.131 0.000 0.956 101 K CB -0.058 32.359 32.500 -0.138 0.000 0.746 101 K HN 0.163 nan 8.250 nan 0.000 0.461 102 Q N 0.666 120.292 119.800 -0.292 0.000 2.494 102 Q HA -0.181 4.159 4.340 0.000 0.000 0.272 102 Q C -1.007 174.890 176.000 -0.172 0.000 1.145 102 Q CA 1.275 56.942 55.803 -0.226 0.000 0.943 102 Q CB -1.641 27.090 28.738 -0.012 0.000 1.338 102 Q HN 0.261 nan 8.270 nan 0.000 0.492 103 T N -0.726 113.599 114.554 -0.382 0.000 2.792 103 T HA 0.508 4.858 4.350 0.000 0.000 0.303 103 T C -1.827 172.755 174.700 -0.195 0.000 1.310 103 T CA -0.386 61.624 62.100 -0.149 0.000 1.007 103 T CB 0.985 69.805 68.868 -0.079 0.000 1.335 103 T HN 0.268 nan 8.240 nan 0.000 0.504 104 E N 1.769 121.954 120.200 -0.025 0.000 2.266 104 E HA 0.638 4.988 4.350 0.000 0.000 0.277 104 E C -0.807 175.767 176.600 -0.044 0.000 1.018 104 E CA -0.676 55.717 56.400 -0.012 0.000 0.840 104 E CB 1.482 31.213 29.700 0.051 0.000 1.082 104 E HN 0.387 nan 8.360 nan 0.000 0.395 105 S N 1.876 117.544 115.700 -0.054 0.000 2.568 105 S HA 0.316 4.786 4.470 0.000 0.000 0.302 105 S C -0.424 174.146 174.600 -0.051 0.000 1.082 105 S CA -0.936 57.224 58.200 -0.067 0.000 1.009 105 S CB 1.572 64.710 63.200 -0.104 0.000 1.069 105 S HN 0.346 nan 8.310 nan 0.000 0.500 106 Q N 1.907 121.673 119.800 -0.058 0.000 2.243 106 Q HA 0.526 4.866 4.340 0.000 0.000 0.252 106 Q C -0.192 175.779 176.000 -0.049 0.000 0.909 106 Q CA -0.360 55.419 55.803 -0.040 0.000 0.922 106 Q CB 1.244 29.963 28.738 -0.031 0.000 1.215 106 Q HN 0.773 nan 8.270 nan 0.000 0.427 107 I N -1.647 118.907 120.570 -0.027 0.000 2.603 107 I HA 0.929 5.099 4.170 0.000 0.000 0.300 107 I C -0.794 175.316 176.117 -0.011 0.000 1.017 107 I CA -1.120 60.169 61.300 -0.018 0.000 1.098 107 I CB 2.247 40.244 38.000 -0.004 0.000 1.279 107 I HN 0.470 nan 8.210 nan 0.000 0.437 108 A N 4.876 127.690 122.820 -0.009 0.000 2.449 108 A HA 0.859 5.179 4.320 0.000 0.000 0.302 108 A C -1.218 176.353 177.584 -0.021 0.000 1.048 108 A CA -0.606 51.423 52.037 -0.013 0.000 0.708 108 A CB 1.979 20.972 19.000 -0.013 0.000 1.274 108 A HN 0.597 nan 8.150 nan 0.000 0.410 109 V N 0.759 120.659 119.914 -0.023 0.000 2.789 109 V HA 0.569 4.689 4.120 0.000 0.000 0.311 109 V C 0.424 176.506 176.094 -0.020 0.000 1.073 109 V CA -0.649 61.635 62.300 -0.027 0.000 0.921 109 V CB 2.111 33.921 31.823 -0.022 0.000 1.009 109 V HN 0.989 nan 8.190 nan 0.000 0.426 110 S N 2.528 118.227 115.700 -0.003 0.000 2.505 110 S HA 0.316 4.786 4.470 0.000 0.000 0.276 110 S C 1.413 175.962 174.600 -0.085 0.000 1.274 110 S CA 0.224 58.397 58.200 -0.045 0.000 1.053 110 S CB 1.020 64.183 63.200 -0.063 0.000 0.919 110 S HN 1.105 nan 8.310 nan 0.000 0.490 111 G N 3.550 112.294 108.800 -0.093 0.000 2.535 111 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 111 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 111 G C 1.183 175.995 174.900 -0.147 0.000 1.122 111 G CA 0.931 45.978 45.100 -0.089 0.000 0.769 111 G HN 0.744 nan 8.290 nan 0.000 0.549 112 T N 0.503 114.889 114.554 -0.279 0.000 2.849 112 T HA -0.092 4.258 4.350 0.000 0.000 0.270 112 T C 1.616 176.063 174.700 -0.422 0.000 1.066 112 T CA 1.062 62.919 62.100 -0.405 0.000 1.130 112 T CB -0.230 68.284 68.868 -0.590 0.000 0.864 112 T HN 0.487 nan 8.240 nan 0.000 0.481 113 H N -0.546 118.500 119.070 -0.040 0.000 2.594 113 H HA 0.473 5.030 4.556 0.000 0.000 0.279 113 H C 0.014 175.320 175.328 -0.037 0.000 1.042 113 H CA -0.052 55.970 56.048 -0.042 0.000 1.177 113 H CB 0.481 30.206 29.762 -0.062 0.000 1.524 113 H HN 0.272 nan 8.280 nan 0.000 0.537 114 L N 1.709 122.945 121.223 0.022 0.000 2.482 114 L HA 0.247 4.587 4.340 0.000 0.000 0.269 114 L C -0.150 176.718 176.870 -0.003 0.000 0.967 114 L CA -0.528 54.319 54.840 0.011 0.000 0.851 114 L CB 2.076 44.137 42.059 0.002 0.000 1.242 114 L HN 0.067 nan 8.230 nan 0.000 0.404 115 S N -0.270 115.433 115.700 0.006 0.000 2.704 115 S HA 0.332 4.802 4.470 0.000 0.000 0.305 115 S C 0.452 175.059 174.600 0.013 0.000 1.107 115 S CA -0.576 57.626 58.200 0.004 0.000 0.993 115 S CB 1.686 64.890 63.200 0.006 0.000 1.110 115 S HN 0.688 nan 8.310 nan 0.000 0.534 116 D N 0.003 120.410 120.400 0.012 0.000 2.371 116 D HA -0.044 4.596 4.640 0.000 0.000 0.221 116 D C 1.017 177.333 176.300 0.027 0.000 0.986 116 D CA 0.596 54.607 54.000 0.019 0.000 0.899 116 D CB -0.166 40.643 40.800 0.014 0.000 0.902 116 D HN 0.446 nan 8.370 nan 0.000 0.530 117 Q N 0.252 120.068 119.800 0.025 0.000 2.319 117 Q HA 0.107 4.447 4.340 0.000 0.000 0.202 117 Q C -0.136 175.893 176.000 0.047 0.000 0.896 117 Q CA 0.084 55.905 55.803 0.029 0.000 0.942 117 Q CB 0.359 29.110 28.738 0.020 0.000 1.083 117 Q HN 0.385 nan 8.270 nan 0.000 0.510 118 D N 0.863 121.294 120.400 0.051 0.000 2.382 118 D HA 0.049 4.689 4.640 0.000 0.000 0.245 118 D C -0.476 175.899 176.300 0.126 0.000 1.120 118 D CA 0.310 54.350 54.000 0.067 0.000 0.890 118 D CB 0.644 41.466 40.800 0.036 0.000 1.201 118 D HN 0.009 nan 8.370 nan 0.000 0.433 119 H N 1.419 120.492 119.070 0.005 0.000 2.762 119 H HA 0.405 4.961 4.556 0.000 0.000 0.310 119 H C -1.264 174.056 175.328 -0.014 0.000 1.004 119 H CA -0.561 55.492 56.048 0.009 0.000 1.267 119 H CB 0.383 30.159 29.762 0.025 0.000 1.437 119 H HN -0.059 nan 8.280 nan 0.000 0.498 120 V N 6.154 125.928 119.914 -0.235 0.000 2.472 120 V HA 0.192 4.312 4.120 0.000 0.000 0.290 120 V C -0.382 175.507 176.094 -0.343 0.000 1.037 120 V CA -0.937 61.229 62.300 -0.222 0.000 0.908 120 V CB 1.489 33.225 31.823 -0.145 0.000 0.985 120 V HN 0.598 nan 8.190 nan 0.000 0.454 121 L N 6.690 127.706 121.223 -0.346 0.000 2.265 121 L HA 0.573 4.913 4.340 0.000 0.000 0.289 121 L C -0.342 176.295 176.870 -0.387 0.000 1.033 121 L CA 0.250 54.797 54.840 -0.488 0.000 0.814 121 L CB 0.734 42.414 42.059 -0.631 0.000 1.203 121 L HN 0.510 nan 8.230 nan 0.000 0.423 122 I N 6.140 126.482 120.570 -0.379 0.000 2.395 122 I HA 0.302 4.472 4.170 0.000 0.000 0.289 122 I C -0.303 175.597 176.117 -0.362 0.000 1.023 122 I CA -0.120 60.998 61.300 -0.302 0.000 1.350 122 I CB 0.835 38.679 38.000 -0.260 0.000 1.409 122 I HN 0.409 nan 8.210 nan 0.000 0.507 123 I N 5.455 125.844 120.570 -0.303 0.000 2.465 123 I HA 0.475 4.645 4.170 0.000 0.000 0.291 123 I C -0.582 175.424 176.117 -0.185 0.000 1.014 123 I CA -0.289 60.803 61.300 -0.346 0.000 1.093 123 I CB 1.662 39.454 38.000 -0.347 0.000 1.267 123 I HN 0.509 nan 8.210 nan 0.000 0.431 124 D N 2.962 123.273 120.400 -0.148 0.000 2.583 124 D HA 0.214 4.854 4.640 0.000 0.000 0.248 124 D C 0.292 176.591 176.300 -0.001 0.000 1.209 124 D CA -0.243 53.728 54.000 -0.049 0.000 0.848 124 D CB 2.465 43.243 40.800 -0.036 0.000 1.431 124 D HN 0.553 nan 8.370 nan 0.000 0.436 125 D N 0.131 120.553 120.400 0.037 0.000 2.110 125 D HA -0.044 4.596 4.640 0.000 0.000 0.202 125 D C 0.382 176.632 176.300 -0.083 0.000 0.975 125 D CA 0.840 54.852 54.000 0.020 0.000 0.839 125 D CB -0.048 40.802 40.800 0.083 0.000 0.996 125 D HN 0.199 nan 8.370 nan 0.000 0.464 126 F N -0.326 119.631 119.950 0.012 0.000 2.522 126 F HA 0.471 4.998 4.527 0.000 0.000 0.324 126 F C -0.449 175.341 175.800 -0.017 0.000 1.077 126 F CA -1.241 56.760 58.000 0.002 0.000 0.944 126 F CB 2.186 41.177 39.000 -0.016 0.000 1.175 126 F HN -0.160 nan 8.300 nan 0.000 0.468 127 L N 3.244 124.570 121.223 0.173 0.000 2.342 127 L HA 0.776 5.116 4.340 0.000 0.000 0.276 127 L C -0.530 176.371 176.870 0.052 0.000 0.997 127 L CA 0.054 54.941 54.840 0.078 0.000 0.838 127 L CB 0.705 42.777 42.059 0.021 0.000 1.224 127 L HN 0.723 nan 8.230 nan 0.000 0.416 128 A N 3.833 126.653 122.820 0.001 0.000 2.039 128 A HA 0.377 4.697 4.320 0.000 0.000 0.205 128 A C 1.034 178.540 177.584 -0.129 0.000 2.297 128 A CA 0.048 52.023 52.037 -0.102 0.000 1.472 128 A CB 0.086 19.010 19.000 -0.126 0.000 1.030 128 A HN 0.622 nan 8.150 nan 0.000 0.511 129 N N -0.033 118.584 118.700 -0.138 0.000 2.463 129 N HA 0.143 4.883 4.740 0.000 0.000 0.181 129 N C 1.087 176.640 175.510 0.072 0.000 1.078 129 N CA 1.269 54.248 53.050 -0.118 0.000 0.902 129 N CB 0.599 38.847 38.487 -0.399 0.000 0.970 129 N HN 1.002 nan 8.380 nan 0.000 0.451 130 G N 0.811 109.648 108.800 0.062 0.000 2.159 130 G HA2 -0.286 3.674 3.960 0.000 0.000 0.256 130 G HA3 -0.286 3.674 3.960 0.000 0.000 0.256 130 G C 1.027 176.025 174.900 0.163 0.000 0.977 130 G CA 0.360 45.495 45.100 0.059 0.000 0.652 130 G HN 0.237 nan 8.290 nan 0.000 0.531 131 Q N -0.008 119.939 119.800 0.244 0.000 2.079 131 Q HA 0.079 4.419 4.340 0.000 0.000 0.200 131 Q C 3.006 179.109 176.000 0.173 0.000 0.974 131 Q CA 2.129 58.099 55.803 0.279 0.000 0.840 131 Q CB -0.738 28.186 28.738 0.310 0.000 0.898 131 Q HN 0.992 nan 8.270 nan 0.000 0.430 132 A N 1.135 124.018 122.820 0.104 0.000 1.898 132 A HA -0.046 4.274 4.320 0.000 0.000 0.216 132 A C 2.350 179.942 177.584 0.013 0.000 1.181 132 A CA 1.844 53.913 52.037 0.054 0.000 0.620 132 A CB -0.679 18.345 19.000 0.038 0.000 0.819 132 A HN 0.353 nan 8.150 nan 0.000 0.442 133 A N -0.924 121.877 122.820 -0.031 0.000 1.883 133 A HA -0.223 4.097 4.320 0.000 0.000 0.217 133 A C 2.071 179.570 177.584 -0.142 0.000 1.186 133 A CA 1.681 53.642 52.037 -0.127 0.000 0.624 133 A CB -0.988 17.893 19.000 -0.198 0.000 0.822 133 A HN 0.651 nan 8.150 nan 0.000 0.444 134 H N -0.652 118.412 119.070 -0.011 0.000 2.387 134 H HA -0.110 4.446 4.556 0.000 0.000 0.299 134 H C 2.471 177.791 175.328 -0.013 0.000 1.090 134 H CA 1.354 57.399 56.048 -0.005 0.000 1.332 134 H CB -0.714 29.070 29.762 0.037 0.000 1.386 134 H HN 0.515 nan 8.280 nan 0.000 0.516 135 G N 0.846 109.716 108.800 0.116 0.000 2.421 135 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 135 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 135 G C 1.968 176.875 174.900 0.013 0.000 1.171 135 G CA 0.560 45.695 45.100 0.058 0.000 0.775 135 G HN 0.265 nan 8.290 nan 0.000 0.543 136 L N 0.165 121.378 121.223 -0.018 0.000 2.046 136 L HA -0.084 4.256 4.340 0.000 0.000 0.208 136 L C 3.010 179.831 176.870 -0.081 0.000 1.077 136 L CA 0.414 55.222 54.840 -0.053 0.000 0.747 136 L CB -0.594 41.419 42.059 -0.077 0.000 0.896 136 L HN 0.081 nan 8.230 nan 0.000 0.432 137 V N -0.623 119.222 119.914 -0.115 0.000 2.282 137 V HA -0.358 3.762 4.120 0.000 0.000 0.249 137 V C 2.768 178.837 176.094 -0.042 0.000 1.057 137 V CA 2.184 64.395 62.300 -0.148 0.000 1.032 137 V CB -0.520 31.164 31.823 -0.233 0.000 0.645 137 V HN 0.519 nan 8.190 nan 0.000 0.447 138 S N -0.487 115.217 115.700 0.007 0.000 2.359 138 S HA -0.207 4.263 4.470 0.000 0.000 0.224 138 S C 1.936 176.540 174.600 0.008 0.000 1.035 138 S CA 2.074 60.289 58.200 0.024 0.000 1.018 138 S CB -0.421 62.799 63.200 0.034 0.000 0.876 138 S HN 0.501 nan 8.310 nan 0.000 0.448 139 I N 0.978 121.545 120.570 -0.005 0.000 2.226 139 I HA -0.146 4.024 4.170 0.000 0.000 0.245 139 I C 2.332 178.441 176.117 -0.014 0.000 1.100 139 I CA 1.120 62.413 61.300 -0.010 0.000 1.374 139 I CB -0.375 37.616 38.000 -0.016 0.000 1.057 139 I HN 0.220 nan 8.210 nan 0.000 0.413 140 V N 0.794 120.692 119.914 -0.026 0.000 2.343 140 V HA -0.295 3.825 4.120 0.000 0.000 0.247 140 V C 2.383 178.477 176.094 -0.000 0.000 1.051 140 V CA 1.860 64.145 62.300 -0.025 0.000 1.036 140 V CB -0.662 31.128 31.823 -0.055 0.000 0.654 140 V HN 0.387 nan 8.190 nan 0.000 0.451 141 K N -0.396 120.011 120.400 0.011 0.000 2.097 141 K HA -0.202 4.118 4.320 0.000 0.000 0.206 141 K C 2.285 178.899 176.600 0.024 0.000 1.049 141 K CA 1.454 57.761 56.287 0.033 0.000 0.933 141 K CB -0.223 32.309 32.500 0.054 0.000 0.717 141 K HN 0.528 nan 8.250 nan 0.000 0.442 142 Q N 0.049 119.858 119.800 0.014 0.000 2.135 142 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 142 Q C 2.026 178.028 176.000 0.004 0.000 0.981 142 Q CA 1.449 57.258 55.803 0.008 0.000 0.856 142 Q CB -0.152 28.587 28.738 0.003 0.000 0.902 142 Q HN 0.343 nan 8.270 nan 0.000 0.425 143 A N -0.047 122.774 122.820 0.002 0.000 2.168 143 A HA 0.129 4.449 4.320 0.000 0.000 0.215 143 A C 1.645 179.233 177.584 0.007 0.000 1.152 143 A CA 1.042 53.079 52.037 -0.000 0.000 0.716 143 A CB -0.494 18.503 19.000 -0.004 0.000 0.794 143 A HN 0.517 nan 8.150 nan 0.000 0.465 144 G N -2.341 106.469 108.800 0.016 0.000 2.159 144 G HA2 0.068 4.029 3.960 0.000 0.000 0.256 144 G HA3 0.068 4.029 3.960 0.000 0.000 0.256 144 G C 0.424 175.344 174.900 0.034 0.000 0.977 144 G CA 0.469 45.583 45.100 0.023 0.000 0.652 144 G HN 1.584 nan 8.290 nan 0.000 0.531 145 A N 0.003 122.844 122.820 0.035 0.000 2.304 145 A HA 0.834 5.154 4.320 0.000 0.000 0.271 145 A C 0.870 178.500 177.584 0.077 0.000 1.091 145 A CA 0.812 52.880 52.037 0.051 0.000 0.812 145 A CB 0.650 19.669 19.000 0.031 0.000 1.056 145 A HN 1.808 nan 8.150 nan 0.000 0.489 146 S N -0.022 115.757 115.700 0.131 0.000 2.687 146 S HA 0.732 5.202 4.470 0.000 0.000 0.283 146 S C -0.416 174.253 174.600 0.116 0.000 1.170 146 S CA -0.518 57.797 58.200 0.193 0.000 1.008 146 S CB 0.850 64.237 63.200 0.311 0.000 1.026 146 S HN 0.482 nan 8.310 nan 0.000 0.541 147 I N 1.474 122.104 120.570 0.100 0.000 2.382 147 I HA 0.397 4.567 4.170 0.000 0.000 0.286 147 I C 0.979 177.061 176.117 -0.058 0.000 1.002 147 I CA -0.791 60.481 61.300 -0.046 0.000 1.135 147 I CB 1.651 39.635 38.000 -0.026 0.000 1.288 147 I HN 0.914 nan 8.210 nan 0.000 0.448 148 A N 4.800 127.393 122.820 -0.378 0.000 1.968 148 A HA 0.524 4.845 4.320 0.000 0.000 0.217 148 A C 1.075 178.740 177.584 0.135 0.000 1.169 148 A CA 1.171 53.090 52.037 -0.195 0.000 0.638 148 A CB -0.137 18.649 19.000 -0.357 0.000 0.812 148 A HN 0.863 nan 8.150 nan 0.000 0.446 149 G N -2.149 106.635 108.800 -0.027 0.000 2.313 149 G HA2 0.442 4.402 3.960 0.000 0.000 0.296 149 G HA3 0.442 4.402 3.960 0.000 0.000 0.296 149 G C -1.622 173.169 174.900 -0.181 0.000 1.356 149 G CA -0.634 44.518 45.100 0.086 0.000 0.833 149 G HN 0.289 nan 8.290 nan 0.000 0.552 150 I N 0.815 121.342 120.570 -0.072 0.000 2.447 150 I HA 0.568 4.738 4.170 0.000 0.000 0.287 150 I C 0.523 176.556 176.117 -0.141 0.000 1.023 150 I CA -0.730 60.462 61.300 -0.180 0.000 1.083 150 I CB 2.274 40.190 38.000 -0.139 0.000 1.245 150 I HN 0.714 nan 8.210 nan 0.000 0.434 151 G N 7.415 115.990 108.800 -0.375 0.000 2.368 151 G HA2 0.700 4.660 3.960 0.000 0.000 0.320 151 G HA3 0.700 4.660 3.960 0.000 0.000 0.320 151 G C -0.706 173.957 174.900 -0.394 0.000 1.158 151 G CA -0.286 44.499 45.100 -0.525 0.000 0.912 151 G HN 0.329 nan 8.290 nan 0.000 0.456 152 I N 3.169 123.776 120.570 0.061 0.000 2.465 152 I HA 0.180 4.350 4.170 0.000 0.000 0.291 152 I C 1.104 177.412 176.117 0.319 0.000 1.014 152 I CA -0.584 60.790 61.300 0.124 0.000 1.093 152 I CB 1.849 39.885 38.000 0.059 0.000 1.267 152 I HN 0.252 nan 8.210 nan 0.000 0.431 153 V N 6.388 126.427 119.914 0.210 0.000 2.255 153 V HA -0.003 4.117 4.120 0.000 0.000 0.243 153 V C 0.854 176.924 176.094 -0.041 0.000 1.038 153 V CA 1.453 63.816 62.300 0.106 0.000 1.008 153 V CB 0.014 31.864 31.823 0.044 0.000 0.645 153 V HN 0.513 nan 8.190 nan 0.000 0.449 154 I N 0.617 121.050 120.570 -0.229 0.000 2.410 154 I HA 0.377 4.547 4.170 0.000 0.000 0.286 154 I C -0.330 175.685 176.117 -0.170 0.000 1.009 154 I CA -0.132 60.995 61.300 -0.289 0.000 1.111 154 I CB 1.798 39.389 38.000 -0.681 0.000 1.262 154 I HN 0.231 nan 8.210 nan 0.000 0.443 155 E N 6.897 127.096 120.200 -0.003 0.000 2.166 155 E HA 0.322 4.672 4.350 0.000 0.000 0.275 155 E C -0.895 175.735 176.600 0.051 0.000 0.941 155 E CA -0.818 55.605 56.400 0.039 0.000 0.784 155 E CB 1.263 30.989 29.700 0.044 0.000 1.115 155 E HN 0.429 nan 8.360 nan 0.000 0.399 156 K N 2.995 123.384 120.400 -0.019 0.000 2.231 156 K HA 0.170 4.490 4.320 0.000 0.000 0.275 156 K C 0.459 176.855 176.600 -0.341 0.000 1.105 156 K CA -0.159 55.982 56.287 -0.243 0.000 0.931 156 K CB 0.880 33.058 32.500 -0.537 0.000 1.296 156 K HN 0.412 nan 8.250 nan 0.000 0.446 157 S N 1.884 117.528 115.700 -0.094 0.000 2.474 157 S HA -0.115 4.355 4.470 0.000 0.000 0.235 157 S C 1.267 175.873 174.600 0.011 0.000 0.997 157 S CA 0.793 58.990 58.200 -0.004 0.000 0.949 157 S CB -0.198 63.061 63.200 0.097 0.000 0.766 157 S HN 0.679 nan 8.310 nan 0.000 0.517 158 F N 1.122 121.090 119.950 0.031 0.000 2.780 158 F HA 0.355 4.882 4.527 0.000 0.000 0.299 158 F C 0.644 176.450 175.800 0.009 0.000 1.146 158 F CA -0.506 57.505 58.000 0.018 0.000 1.428 158 F CB -0.498 38.508 39.000 0.008 0.000 1.115 158 F HN 0.046 nan 8.300 nan 0.000 0.583 159 Q N 1.811 121.355 119.800 -0.427 0.000 2.226 159 Q HA 0.250 4.590 4.340 0.000 0.000 0.256 159 Q C -1.613 174.312 176.000 -0.125 0.000 0.962 159 Q CA -2.204 53.436 55.803 -0.272 0.000 0.887 159 Q CB 1.527 30.018 28.738 -0.412 0.000 1.282 159 Q HN -0.098 nan 8.270 nan 0.000 0.449 160 P HA -0.079 nan 4.420 nan 0.000 0.233 160 P C 0.922 178.240 177.300 0.029 0.000 1.167 160 P CA 0.791 63.893 63.100 0.004 0.000 0.770 160 P CB 0.165 31.884 31.700 0.033 0.000 0.837 161 G N 1.273 110.073 108.800 0.001 0.000 2.476 161 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 161 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 161 G C 1.879 176.789 174.900 0.017 0.000 1.164 161 G CA 0.614 45.727 45.100 0.022 0.000 0.768 161 G HN 0.241 nan 8.290 nan 0.000 0.560 162 R N 0.323 120.827 120.500 0.006 0.000 2.070 162 R HA -0.105 4.235 4.340 0.000 0.000 0.233 162 R C 2.170 178.499 176.300 0.048 0.000 1.137 162 R CA 1.857 57.971 56.100 0.023 0.000 0.945 162 R CB -0.482 29.832 30.300 0.023 0.000 0.845 162 R HN 0.214 nan 8.270 nan 0.000 0.430 163 D N 0.497 120.927 120.400 0.050 0.000 2.149 163 D HA -0.164 4.476 4.640 0.000 0.000 0.198 163 D C 1.799 178.150 176.300 0.084 0.000 0.990 163 D CA 1.291 55.327 54.000 0.060 0.000 0.839 163 D CB -0.146 40.686 40.800 0.053 0.000 0.948 163 D HN 0.452 nan 8.370 nan 0.000 0.460 164 E N 0.039 120.307 120.200 0.113 0.000 2.077 164 E HA -0.102 4.248 4.350 0.000 0.000 0.193 164 E C 2.382 179.110 176.600 0.212 0.000 0.989 164 E CA 0.469 56.978 56.400 0.182 0.000 0.800 164 E CB -0.025 29.855 29.700 0.301 0.000 0.746 164 E HN 0.266 nan 8.360 nan 0.000 0.452 165 L N 0.362 121.672 121.223 0.146 0.000 2.056 165 L HA -0.153 4.187 4.340 0.000 0.000 0.207 165 L C 2.476 179.461 176.870 0.192 0.000 1.078 165 L CA 0.590 55.535 54.840 0.176 0.000 0.749 165 L CB -0.362 41.728 42.059 0.052 0.000 0.901 165 L HN 0.038 nan 8.230 nan 0.000 0.433 166 V N 0.234 120.217 119.914 0.116 0.000 2.332 166 V HA -0.330 3.790 4.120 0.000 0.000 0.248 166 V C 2.555 178.674 176.094 0.042 0.000 1.055 166 V CA 1.985 64.331 62.300 0.077 0.000 1.038 166 V CB -0.544 31.316 31.823 0.062 0.000 0.651 166 V HN 0.436 nan 8.190 nan 0.000 0.450 167 K N -0.182 120.250 120.400 0.054 0.000 2.147 167 K HA -0.107 4.213 4.320 0.000 0.000 0.205 167 K C 1.819 178.420 176.600 0.001 0.000 1.049 167 K CA 1.304 57.611 56.287 0.032 0.000 0.936 167 K CB -0.147 32.383 32.500 0.049 0.000 0.722 167 K HN 0.430 nan 8.250 nan 0.000 0.446 168 L N -0.603 120.625 121.223 0.009 0.000 2.599 168 L HA 0.125 4.465 4.340 0.000 0.000 0.230 168 L C 1.084 177.727 176.870 -0.378 0.000 1.141 168 L CA 0.507 55.291 54.840 -0.093 0.000 0.877 168 L CB 0.218 42.325 42.059 0.080 0.000 1.009 168 L HN 0.560 nan 8.230 nan 0.000 0.447 169 G N -1.528 107.112 108.800 -0.268 0.000 2.159 169 G HA2 -0.282 3.678 3.960 0.000 0.000 0.227 169 G HA3 -0.282 3.678 3.960 0.000 0.000 0.227 169 G C -0.111 174.614 174.900 -0.291 0.000 0.986 169 G CA -0.558 44.379 45.100 -0.272 0.000 0.651 169 G HN 0.186 nan 8.290 nan 0.000 0.523 170 Y N 0.420 120.744 120.300 0.041 0.000 2.309 170 Y HA 0.547 5.097 4.550 0.000 0.000 0.327 170 Y C 1.143 177.073 175.900 0.050 0.000 1.172 170 Y CA -0.930 57.194 58.100 0.040 0.000 1.280 170 Y CB 0.672 39.142 38.460 0.017 0.000 1.234 170 Y HN 0.210 nan 8.280 nan 0.000 0.512 171 R N 2.450 123.098 120.500 0.246 0.000 2.296 171 R HA 0.417 4.757 4.340 0.000 0.000 0.323 171 R C -1.652 174.773 176.300 0.208 0.000 1.067 171 R CA -0.187 56.029 56.100 0.192 0.000 0.946 171 R CB 0.032 30.453 30.300 0.202 0.000 0.991 171 R HN 0.554 nan 8.270 nan 0.000 0.448 172 V N 5.147 125.154 119.914 0.154 0.000 2.370 172 V HA 0.241 4.362 4.120 0.000 0.000 0.283 172 V C -0.356 175.828 176.094 0.150 0.000 1.023 172 V CA -0.618 61.762 62.300 0.134 0.000 0.857 172 V CB 1.574 33.451 31.823 0.091 0.000 0.985 172 V HN 0.734 nan 8.190 nan 0.000 0.443 173 E N 3.011 123.336 120.200 0.209 0.000 2.183 173 E HA 0.405 4.755 4.350 0.000 0.000 0.250 173 E C -0.798 175.975 176.600 0.288 0.000 0.901 173 E CA -0.212 56.340 56.400 0.252 0.000 0.741 173 E CB 1.784 31.721 29.700 0.395 0.000 1.182 173 E HN 0.555 nan 8.360 nan 0.000 0.425 174 S N 3.302 119.113 115.700 0.184 0.000 2.433 174 S HA 0.315 4.785 4.470 0.000 0.000 0.310 174 S C 1.553 176.215 174.600 0.104 0.000 1.097 174 S CA -0.559 57.736 58.200 0.159 0.000 1.103 174 S CB 0.898 64.159 63.200 0.101 0.000 0.992 174 S HN 0.428 nan 8.310 nan 0.000 0.469 175 L N 1.533 122.803 121.223 0.078 0.000 2.179 175 L HA 0.184 4.524 4.340 0.000 0.000 0.208 175 L C 1.069 177.914 176.870 -0.041 0.000 1.096 175 L CA 0.510 55.326 54.840 -0.040 0.000 0.779 175 L CB -0.209 41.751 42.059 -0.166 0.000 0.922 175 L HN 0.631 nan 8.230 nan 0.000 0.443 176 A N 0.583 123.410 122.820 0.011 0.000 2.353 176 A HA 0.635 4.956 4.320 0.000 0.000 0.299 176 A C -0.568 177.103 177.584 0.146 0.000 1.089 176 A CA -0.501 51.572 52.037 0.061 0.000 0.736 176 A CB 0.810 19.879 19.000 0.115 0.000 1.195 176 A HN 0.124 nan 8.150 nan 0.000 0.447 177 R N 2.414 123.036 120.500 0.202 0.000 2.310 177 R HA 0.508 4.848 4.340 0.000 0.000 0.324 177 R C -1.191 175.297 176.300 0.314 0.000 0.955 177 R CA -0.312 55.911 56.100 0.205 0.000 0.830 177 R CB 1.571 31.955 30.300 0.140 0.000 1.154 177 R HN 0.679 nan 8.270 nan 0.000 0.458 178 I N 2.660 123.376 120.570 0.243 0.000 2.321 178 I HA 0.054 4.224 4.170 0.000 0.000 0.291 178 I C 1.488 177.766 176.117 0.268 0.000 0.998 178 I CA -0.100 61.321 61.300 0.201 0.000 1.227 178 I CB 1.793 39.895 38.000 0.169 0.000 1.368 178 I HN 0.642 nan 8.210 nan 0.000 0.466 179 Q N 3.939 123.857 119.800 0.196 0.000 2.187 179 Q HA -0.002 4.338 4.340 0.000 0.000 0.199 179 Q C 0.368 176.464 176.000 0.160 0.000 0.957 179 Q CA 0.739 56.660 55.803 0.197 0.000 0.857 179 Q CB 0.545 29.345 28.738 0.103 0.000 0.929 179 Q HN 0.684 nan 8.270 nan 0.000 0.453 180 S N -1.804 113.889 115.700 -0.012 0.000 2.565 180 S HA 0.353 4.823 4.470 0.000 0.000 0.274 180 S C -0.712 173.715 174.600 -0.288 0.000 1.144 180 S CA -0.767 57.211 58.200 -0.370 0.000 0.849 180 S CB 0.959 63.996 63.200 -0.272 0.000 1.103 180 S HN 0.279 nan 8.310 nan 0.000 0.455 181 L N 1.935 122.909 121.223 -0.416 0.000 3.016 181 L HA 0.380 4.721 4.340 0.000 0.000 0.267 181 L C 0.441 177.203 176.870 -0.180 0.000 1.182 181 L CA -0.139 54.584 54.840 -0.196 0.000 0.997 181 L CB 0.335 42.350 42.059 -0.072 0.000 1.354 181 L HN 0.647 nan 8.230 nan 0.000 0.569 182 E N 1.205 121.268 120.200 -0.229 0.000 2.418 182 E HA -0.032 4.318 4.350 0.000 0.000 0.261 182 E C 0.131 176.668 176.600 -0.104 0.000 1.070 182 E CA 0.010 56.314 56.400 -0.159 0.000 0.931 182 E CB 0.310 29.910 29.700 -0.166 0.000 0.954 182 E HN 0.067 nan 8.360 nan 0.000 0.439 183 E N 0.447 120.601 120.200 -0.076 0.000 2.971 183 E HA -0.254 4.096 4.350 0.000 0.000 0.278 183 E C 0.574 177.147 176.600 -0.045 0.000 1.009 183 E CA 1.079 57.448 56.400 -0.053 0.000 0.862 183 E CB -2.026 27.645 29.700 -0.048 0.000 1.436 183 E HN 1.044 nan 8.360 nan 0.000 0.434 184 G N 0.520 109.291 108.800 -0.049 0.000 2.221 184 G HA2 -0.364 3.596 3.960 0.000 0.000 0.265 184 G HA3 -0.364 3.596 3.960 0.000 0.000 0.265 184 G C 0.043 174.923 174.900 -0.033 0.000 1.041 184 G CA 1.167 46.246 45.100 -0.034 0.000 0.807 184 G HN 0.392 nan 8.290 nan 0.000 0.502 185 K N -0.412 119.957 120.400 -0.052 0.000 2.501 185 K HA 0.582 4.902 4.320 0.000 0.000 0.252 185 K C 0.039 176.580 176.600 -0.098 0.000 0.934 185 K CA -0.913 55.339 56.287 -0.057 0.000 0.797 185 K CB 2.066 34.536 32.500 -0.049 0.000 1.270 185 K HN 0.070 nan 8.250 nan 0.000 0.431 186 V N 2.719 122.556 119.914 -0.128 0.000 2.508 186 V HA 0.141 4.262 4.120 0.000 0.000 0.281 186 V C 0.061 175.950 176.094 -0.341 0.000 1.041 186 V CA -0.106 62.037 62.300 -0.261 0.000 1.016 186 V CB 1.038 32.640 31.823 -0.367 0.000 0.984 186 V HN 0.727 nan 8.190 nan 0.000 0.478 187 S N 5.863 121.372 115.700 -0.318 0.000 2.498 187 S HA 0.683 5.153 4.470 0.000 0.000 0.317 187 S C -0.787 173.669 174.600 -0.239 0.000 1.090 187 S CA -0.603 57.461 58.200 -0.227 0.000 1.089 187 S CB 0.329 63.468 63.200 -0.101 0.000 0.997 187 S HN 0.335 nan 8.310 nan 0.000 0.470 188 F N 2.964 122.945 119.950 0.051 0.000 2.371 188 F HA 0.394 4.922 4.527 0.000 0.000 0.329 188 F C 0.736 176.568 175.800 0.053 0.000 1.107 188 F CA -0.793 57.242 58.000 0.058 0.000 1.137 188 F CB 0.719 39.743 39.000 0.040 0.000 1.214 188 F HN 0.250 nan 8.300 nan 0.000 0.536 189 V N 2.133 122.207 119.914 0.266 0.000 2.694 189 V HA -0.082 4.038 4.120 0.000 0.000 0.306 189 V C 0.357 176.533 176.094 0.136 0.000 1.054 189 V CA -0.354 62.044 62.300 0.164 0.000 1.161 189 V CB 0.525 32.430 31.823 0.138 0.000 0.916 189 V HN 0.732 nan 8.190 nan 0.000 0.490 190 Q N 3.909 123.766 119.800 0.096 0.000 2.330 190 Q HA 0.101 4.441 4.340 0.000 0.000 0.279 190 Q C -0.058 175.973 176.000 0.052 0.000 1.024 190 Q CA 0.371 56.217 55.803 0.070 0.000 0.900 190 Q CB 0.568 29.338 28.738 0.053 0.000 1.221 190 Q HN 0.796 nan 8.270 nan 0.000 0.396 191 E N 0.000 120.222 120.200 0.036 0.000 2.725 191 E HA 0.000 4.350 4.350 0.000 0.000 0.291 191 E CA 0.000 56.410 56.400 0.017 0.000 0.976 191 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 191 E HN 0.000 nan 8.360 nan 0.000 0.440