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 1rxu_1_Q DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.597 174.600 -0.004 0.000 1.055 4 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 4 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 5 D N 1.134 121.536 120.400 0.004 0.000 2.346 5 D HA 0.193 4.833 4.640 -0.000 0.000 0.206 5 D C 0.795 177.113 176.300 0.031 0.000 1.001 5 D CA 1.364 55.374 54.000 0.017 0.000 0.871 5 D CB 0.699 41.509 40.800 0.016 0.000 0.943 5 D HN 0.622 nan 8.370 nan 0.000 0.518 6 V N -2.433 117.498 119.914 0.028 0.000 2.914 6 V HA 0.391 4.511 4.120 -0.000 0.000 0.314 6 V C 0.745 176.875 176.094 0.061 0.000 1.084 6 V CA -1.062 61.273 62.300 0.058 0.000 0.963 6 V CB 1.732 33.580 31.823 0.042 0.000 1.025 6 V HN -0.083 nan 8.190 nan 0.000 0.432 7 F N 0.790 120.706 119.950 -0.057 0.000 2.259 7 F HA 0.012 4.539 4.527 -0.000 0.000 0.298 7 F C 1.905 177.523 175.800 -0.302 0.000 1.088 7 F CA 2.233 60.126 58.000 -0.179 0.000 1.358 7 F CB 0.242 39.116 39.000 -0.211 0.000 1.040 7 F HN 0.835 nan 8.300 nan 0.000 0.505 8 H N -1.076 117.888 119.070 -0.177 0.000 2.430 8 H HA 0.198 4.754 4.556 -0.000 0.000 0.297 8 H C 2.020 177.222 175.328 -0.210 0.000 1.016 8 H CA 0.921 56.812 56.048 -0.261 0.000 1.294 8 H CB -0.212 29.416 29.762 -0.223 0.000 1.465 8 H HN 0.090 nan 8.280 nan 0.000 0.547 9 L N -0.006 121.168 121.223 -0.081 0.000 2.291 9 L HA 0.086 4.426 4.340 -0.000 0.000 0.214 9 L C 0.935 177.864 176.870 0.098 0.000 1.120 9 L CA 0.749 55.585 54.840 -0.008 0.000 0.799 9 L CB -0.530 41.499 42.059 -0.050 0.000 0.925 9 L HN 0.551 nan 8.230 nan 0.000 0.446 10 G N 1.455 110.221 108.800 -0.056 0.000 2.314 10 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.292 10 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.292 10 G C -0.258 174.671 174.900 0.049 0.000 1.059 10 G CA 0.142 45.200 45.100 -0.070 0.000 0.982 10 G HN 0.266 nan 8.290 nan 0.000 0.505 11 L N -0.509 120.727 121.223 0.022 0.000 2.309 11 L HA 0.909 5.249 4.340 -0.000 0.000 0.261 11 L C 0.626 177.504 176.870 0.013 0.000 1.021 11 L CA -0.637 54.219 54.840 0.027 0.000 0.823 11 L CB 2.488 44.568 42.059 0.034 0.000 1.366 11 L HN 0.391 nan 8.230 nan 0.000 0.423 12 T N -3.591 110.970 114.554 0.011 0.000 2.908 12 T HA 0.309 4.659 4.350 -0.000 0.000 0.290 12 T C 0.505 175.210 174.700 0.009 0.000 1.034 12 T CA -0.836 61.269 62.100 0.008 0.000 1.010 12 T CB 2.088 70.958 68.868 0.004 0.000 1.068 12 T HN 0.636 nan 8.240 nan 0.000 0.481 13 K N 0.870 121.275 120.400 0.009 0.000 2.160 13 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 13 K C 2.023 178.625 176.600 0.004 0.000 1.047 13 K CA 1.529 57.821 56.287 0.008 0.000 0.930 13 K CB -0.198 32.307 32.500 0.009 0.000 0.720 13 K HN 0.703 nan 8.250 nan 0.000 0.450 14 N N 0.375 119.076 118.700 0.002 0.000 2.244 14 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 14 N C 0.834 176.342 175.510 -0.004 0.000 1.016 14 N CA 0.986 54.035 53.050 -0.002 0.000 0.866 14 N CB 0.076 38.562 38.487 -0.003 0.000 0.980 14 N HN 0.229 nan 8.380 nan 0.000 0.430 15 D N 0.766 121.163 120.400 -0.004 0.000 2.178 15 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 15 D C 1.823 178.120 176.300 -0.005 0.000 0.980 15 D CA 0.626 54.621 54.000 -0.008 0.000 0.842 15 D CB 0.007 40.804 40.800 -0.005 0.000 0.948 15 D HN 0.262 nan 8.370 nan 0.000 0.472 16 L N 0.074 121.297 121.223 -0.000 0.000 2.240 16 L HA -0.009 4.331 4.340 -0.000 0.000 0.211 16 L C 0.801 177.669 176.870 -0.003 0.000 1.106 16 L CA 0.703 55.543 54.840 -0.000 0.000 0.793 16 L CB -0.405 41.653 42.059 -0.001 0.000 0.927 16 L HN -0.004 nan 8.230 nan 0.000 0.446 17 Q N -0.480 119.317 119.800 -0.004 0.000 2.468 17 Q HA -0.248 4.092 4.340 -0.000 0.000 0.289 17 Q C 1.017 177.014 176.000 -0.006 0.000 1.299 17 Q CA 0.368 56.168 55.803 -0.005 0.000 0.838 17 Q CB -1.666 27.069 28.738 -0.005 0.000 1.195 17 Q HN 0.618 nan 8.270 nan 0.000 0.456 18 G N -2.258 106.537 108.800 -0.007 0.000 2.148 18 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 18 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 18 G C 0.269 175.159 174.900 -0.017 0.000 0.981 18 G CA 0.192 45.286 45.100 -0.010 0.000 0.670 18 G HN 1.184 nan 8.290 nan 0.000 0.528 19 A N -0.029 122.779 122.820 -0.019 0.000 2.531 19 A HA 0.607 4.927 4.320 -0.000 0.000 0.236 19 A C 1.468 179.021 177.584 -0.052 0.000 1.062 19 A CA 1.733 53.752 52.037 -0.031 0.000 0.760 19 A CB 0.259 19.243 19.000 -0.026 0.000 0.995 19 A HN 1.553 nan 8.150 nan 0.000 0.501 20 T N -0.008 114.504 114.554 -0.071 0.000 3.016 20 T HA 0.369 4.719 4.350 -0.000 0.000 0.271 20 T C 0.115 174.711 174.700 -0.173 0.000 0.968 20 T CA 0.046 62.084 62.100 -0.104 0.000 0.891 20 T CB -0.406 68.419 68.868 -0.071 0.000 1.149 20 T HN 0.516 nan 8.240 nan 0.000 0.524 21 L N 1.733 122.864 121.223 -0.154 0.000 2.346 21 L HA 0.874 5.214 4.340 -0.000 0.000 0.274 21 L C -1.368 175.392 176.870 -0.184 0.000 1.007 21 L CA -0.961 53.764 54.840 -0.191 0.000 0.818 21 L CB 1.787 43.780 42.059 -0.108 0.000 1.284 21 L HN 0.216 nan 8.230 nan 0.000 0.424 22 A N 5.703 128.377 122.820 -0.244 0.000 2.374 22 A HA 0.664 4.984 4.320 -0.000 0.000 0.305 22 A C -0.933 176.639 177.584 -0.020 0.000 1.053 22 A CA -0.546 51.422 52.037 -0.116 0.000 0.726 22 A CB 0.986 19.918 19.000 -0.114 0.000 1.229 22 A HN 0.670 nan 8.150 nan 0.000 0.431 23 I N 2.691 123.273 120.570 0.020 0.000 2.371 23 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 23 I C -0.085 176.078 176.117 0.078 0.000 1.028 23 I CA -0.510 60.816 61.300 0.043 0.000 1.345 23 I CB 1.597 39.610 38.000 0.022 0.000 1.407 23 I HN 0.464 nan 8.210 nan 0.000 0.501 24 V N 5.810 125.782 119.914 0.098 0.000 2.289 24 V HA 0.493 4.612 4.120 -0.000 0.000 0.272 24 V C -2.494 173.644 176.094 0.073 0.000 1.026 24 V CA -1.938 60.430 62.300 0.112 0.000 0.807 24 V CB 0.388 32.310 31.823 0.165 0.000 1.044 24 V HN 0.465 nan 8.190 nan 0.000 0.443 25 P HA 0.324 nan 4.420 nan 0.000 0.276 25 P C 0.889 178.208 177.300 0.032 0.000 1.261 25 P CA 0.290 63.408 63.100 0.029 0.000 0.800 25 P CB 1.809 33.514 31.700 0.008 0.000 1.066 26 G N -0.289 108.519 108.800 0.013 0.000 2.437 26 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.212 26 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.212 26 G C 0.229 175.120 174.900 -0.015 0.000 1.174 26 G CA 0.401 45.503 45.100 0.003 0.000 0.811 26 G HN 0.526 nan 8.290 nan 0.000 0.537 27 D N 0.646 121.034 120.400 -0.021 0.000 2.312 27 D HA 0.274 4.914 4.640 -0.000 0.000 0.252 27 D C -1.451 174.832 176.300 -0.028 0.000 1.150 27 D CA -2.371 51.609 54.000 -0.034 0.000 0.870 27 D CB 1.936 42.714 40.800 -0.036 0.000 1.153 27 D HN -0.035 nan 8.370 nan 0.000 0.457 28 P HA -0.058 nan 4.420 nan 0.000 0.222 28 P C 0.457 177.746 177.300 -0.019 0.000 1.147 28 P CA 0.714 63.809 63.100 -0.008 0.000 0.790 28 P CB 0.350 32.043 31.700 -0.013 0.000 0.780 29 D N -0.997 119.382 120.400 -0.035 0.000 2.277 29 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 29 D C 1.858 178.109 176.300 -0.081 0.000 0.962 29 D CA 0.611 54.581 54.000 -0.049 0.000 0.865 29 D CB -0.205 40.570 40.800 -0.042 0.000 0.939 29 D HN 0.191 nan 8.370 nan 0.000 0.510 30 R N 0.704 121.161 120.500 -0.073 0.000 2.307 30 R HA -0.008 4.332 4.340 -0.000 0.000 0.199 30 R C 1.915 178.135 176.300 -0.133 0.000 1.000 30 R CA 0.070 56.117 56.100 -0.088 0.000 1.023 30 R CB 0.197 30.464 30.300 -0.055 0.000 0.908 30 R HN -0.029 nan 8.270 nan 0.000 0.473 31 V N 0.765 120.590 119.914 -0.149 0.000 2.237 31 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 31 V C 2.323 178.125 176.094 -0.488 0.000 1.046 31 V CA 2.145 64.322 62.300 -0.206 0.000 1.007 31 V CB -0.532 31.240 31.823 -0.084 0.000 0.638 31 V HN 0.441 nan 8.190 nan 0.000 0.445 32 E N 0.374 120.115 120.200 -0.764 0.000 2.058 32 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 32 E C 2.253 178.484 176.600 -0.615 0.000 0.997 32 E CA 1.712 57.395 56.400 -1.194 0.000 0.801 32 E CB -0.081 29.000 29.700 -1.031 0.000 0.746 32 E HN 0.411 nan 8.360 nan 0.000 0.450 33 K N 0.500 120.682 120.400 -0.363 0.000 2.077 33 K HA -0.183 4.137 4.320 -0.000 0.000 0.213 33 K C 2.028 178.519 176.600 -0.182 0.000 1.051 33 K CA 1.850 58.007 56.287 -0.216 0.000 0.929 33 K CB -0.307 32.106 32.500 -0.145 0.000 0.715 33 K HN 0.254 nan 8.250 nan 0.000 0.451 34 I N -0.649 119.810 120.570 -0.184 0.000 2.277 34 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 34 I C 2.152 178.197 176.117 -0.120 0.000 1.094 34 I CA 0.995 62.223 61.300 -0.120 0.000 1.393 34 I CB -0.279 37.670 38.000 -0.085 0.000 1.078 34 I HN 0.148 nan 8.210 nan 0.000 0.417 35 A N 0.830 123.538 122.820 -0.187 0.000 1.986 35 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 35 A C 2.493 180.033 177.584 -0.074 0.000 1.171 35 A CA 1.947 53.920 52.037 -0.107 0.000 0.640 35 A CB -0.888 18.037 19.000 -0.126 0.000 0.811 35 A HN 0.443 nan 8.150 nan 0.000 0.451 36 A N -0.557 122.174 122.820 -0.149 0.000 2.019 36 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 36 A C 1.901 179.460 177.584 -0.041 0.000 1.164 36 A CA 1.304 53.290 52.037 -0.085 0.000 0.644 36 A CB -0.426 18.503 19.000 -0.119 0.000 0.805 36 A HN 0.434 nan 8.150 nan 0.000 0.449 37 L N -1.137 120.059 121.223 -0.045 0.000 2.549 37 L HA 0.026 4.366 4.340 -0.000 0.000 0.229 37 L C 0.901 177.765 176.870 -0.009 0.000 1.158 37 L CA 0.812 55.637 54.840 -0.025 0.000 0.842 37 L CB -0.807 41.236 42.059 -0.027 0.000 0.952 37 L HN 0.514 nan 8.230 nan 0.000 0.452 38 M N -1.638 117.963 119.600 0.000 0.000 2.861 38 M HA 0.330 4.810 4.480 -0.000 0.000 0.294 38 M C -0.647 175.669 176.300 0.027 0.000 1.185 38 M CA -0.887 54.421 55.300 0.015 0.000 0.809 38 M CB 1.313 33.926 32.600 0.021 0.000 1.722 38 M HN -0.193 nan 8.290 nan 0.000 0.496 39 D N 1.246 121.664 120.400 0.031 0.000 2.253 39 D HA 0.213 4.853 4.640 -0.000 0.000 0.249 39 D C -0.419 175.912 176.300 0.051 0.000 1.049 39 D CA -0.140 53.881 54.000 0.034 0.000 0.929 39 D CB 0.840 41.654 40.800 0.024 0.000 1.176 39 D HN 0.409 nan 8.370 nan 0.000 0.437 40 K N -0.678 119.753 120.400 0.053 0.000 3.451 40 K HA -0.148 4.172 4.320 -0.000 0.000 0.273 40 K C -2.455 174.203 176.600 0.097 0.000 0.944 40 K CA 0.163 56.486 56.287 0.059 0.000 0.734 40 K CB -1.774 30.748 32.500 0.037 0.000 1.437 40 K HN 0.322 nan 8.250 nan 0.000 0.454 41 P HA 0.218 nan 4.420 nan 0.000 0.276 41 P C -0.345 177.123 177.300 0.279 0.000 1.243 41 P CA -0.335 62.949 63.100 0.305 0.000 0.768 41 P CB 1.100 33.011 31.700 0.352 0.000 0.856 42 V N 4.118 124.117 119.914 0.143 0.000 2.686 42 V HA 0.282 4.402 4.120 -0.000 0.000 0.306 42 V C 0.123 175.733 176.094 -0.807 0.000 1.065 42 V CA -0.894 61.248 62.300 -0.262 0.000 0.894 42 V CB 2.225 33.962 31.823 -0.142 0.000 1.004 42 V HN 0.419 nan 8.190 nan 0.000 0.424 43 K N 3.943 123.455 120.400 -1.479 0.000 2.322 43 K HA 0.408 4.728 4.320 -0.000 0.000 0.283 43 K C 0.245 176.430 176.600 -0.691 0.000 1.042 43 K CA -0.204 55.072 56.287 -1.685 0.000 0.958 43 K CB 0.806 32.475 32.500 -1.385 0.000 0.984 43 K HN 0.652 nan 8.250 nan 0.000 0.473 44 L N 2.491 123.438 121.223 -0.460 0.000 2.349 44 L HA 0.332 4.672 4.340 -0.000 0.000 0.200 44 L C 0.449 177.243 176.870 -0.126 0.000 1.064 44 L CA 0.177 54.894 54.840 -0.204 0.000 0.821 44 L CB 0.382 42.386 42.059 -0.092 0.000 1.027 44 L HN 0.780 nan 8.230 nan 0.000 0.476 45 A N -1.126 121.641 122.820 -0.090 0.000 2.608 45 A HA 0.604 4.924 4.320 -0.000 0.000 0.292 45 A C -1.183 176.361 177.584 -0.065 0.000 1.066 45 A CA -0.271 51.733 52.037 -0.056 0.000 0.676 45 A CB 1.766 20.819 19.000 0.087 0.000 1.277 45 A HN -0.123 nan 8.150 nan 0.000 0.413 46 S N 0.780 116.328 115.700 -0.253 0.000 2.737 46 S HA 0.636 5.106 4.470 -0.000 0.000 0.269 46 S C -1.664 172.660 174.600 -0.461 0.000 1.150 46 S CA -0.482 57.603 58.200 -0.191 0.000 1.077 46 S CB 0.255 63.398 63.200 -0.094 0.000 1.075 46 S HN 0.718 nan 8.310 nan 0.000 0.476 47 H N 3.268 122.409 119.070 0.119 0.000 2.759 47 H HA 0.528 5.084 4.556 -0.000 0.000 0.354 47 H C 0.570 175.988 175.328 0.150 0.000 1.074 47 H CA -0.489 55.627 56.048 0.113 0.000 1.226 47 H CB 1.614 31.440 29.762 0.106 0.000 1.648 47 H HN 0.751 nan 8.280 nan 0.000 0.529 48 R N 0.430 121.031 120.500 0.169 0.000 3.726 48 R HA -0.246 4.094 4.340 -0.000 0.000 0.510 48 R C 1.347 177.574 176.300 -0.121 0.000 0.241 48 R CA 1.973 58.090 56.100 0.027 0.000 1.592 48 R CB -0.661 29.676 30.300 0.062 0.000 0.955 48 R HN 0.805 nan 8.270 nan 0.000 0.585 49 E N 1.543 121.494 120.200 -0.414 0.000 2.511 49 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 49 E C -0.212 176.128 176.600 -0.433 0.000 1.066 49 E CA 0.834 56.954 56.400 -0.466 0.000 0.871 49 E CB 0.029 29.395 29.700 -0.558 0.000 0.863 49 E HN 0.303 nan 8.360 nan 0.000 0.520 50 F N 1.910 121.901 119.950 0.068 0.000 2.313 50 F HA 0.309 4.836 4.527 -0.000 0.000 0.369 50 F C 0.210 176.062 175.800 0.087 0.000 1.109 50 F CA -0.558 57.491 58.000 0.082 0.000 1.132 50 F CB 1.414 40.477 39.000 0.105 0.000 1.291 50 F HN -0.333 nan 8.300 nan 0.000 0.496 51 T N 2.058 116.751 114.554 0.232 0.000 2.771 51 T HA 0.514 4.864 4.350 -0.000 0.000 0.281 51 T C -0.074 174.785 174.700 0.265 0.000 0.982 51 T CA -0.567 61.661 62.100 0.213 0.000 0.978 51 T CB 1.193 70.172 68.868 0.185 0.000 0.930 51 T HN 0.414 nan 8.240 nan 0.000 0.447 52 T N 3.308 118.018 114.554 0.259 0.000 2.812 52 T HA 0.506 4.856 4.350 -0.000 0.000 0.282 52 T C -1.151 173.714 174.700 0.275 0.000 0.990 52 T CA -0.625 61.623 62.100 0.247 0.000 0.960 52 T CB 0.762 69.721 68.868 0.152 0.000 0.948 52 T HN 0.464 nan 8.240 nan 0.000 0.438 53 W N 1.675 122.993 121.300 0.029 0.000 2.781 53 W HA 0.672 5.332 4.660 -0.000 0.000 0.345 53 W C 0.178 176.705 176.519 0.013 0.000 1.085 53 W CA -1.085 56.270 57.345 0.017 0.000 1.198 53 W CB 1.383 30.850 29.460 0.012 0.000 1.423 53 W HN 0.386 nan 8.180 nan 0.000 0.532 54 R N 1.454 122.067 120.500 0.189 0.000 2.664 54 R HA 0.893 5.233 4.340 -0.000 0.000 0.286 54 R C -0.635 175.759 176.300 0.158 0.000 0.967 54 R CA -0.383 55.792 56.100 0.124 0.000 0.933 54 R CB 1.598 31.923 30.300 0.042 0.000 1.146 54 R HN 0.647 nan 8.270 nan 0.000 0.468 55 A N 2.176 125.063 122.820 0.113 0.000 2.534 55 A HA 0.487 4.807 4.320 -0.000 0.000 0.300 55 A C -1.590 176.027 177.584 0.055 0.000 1.223 55 A CA -0.680 51.416 52.037 0.099 0.000 0.666 55 A CB 1.708 20.773 19.000 0.110 0.000 1.316 55 A HN 0.682 nan 8.150 nan 0.000 0.468 56 E N -0.519 119.707 120.200 0.044 0.000 2.248 56 E HA 0.571 4.921 4.350 -0.000 0.000 0.267 56 E C -2.136 174.476 176.600 0.019 0.000 0.877 56 E CA -0.621 55.794 56.400 0.026 0.000 0.759 56 E CB 2.111 31.824 29.700 0.022 0.000 1.182 56 E HN 0.391 nan 8.360 nan 0.000 0.418 57 L N 3.937 125.167 121.223 0.010 0.000 2.372 57 L HA 0.277 4.617 4.340 -0.000 0.000 0.274 57 L C -1.038 175.833 176.870 0.002 0.000 0.988 57 L CA -0.100 54.743 54.840 0.005 0.000 0.833 57 L CB 1.373 43.433 42.059 0.001 0.000 1.236 57 L HN 0.545 nan 8.230 nan 0.000 0.410 58 D N 4.360 124.761 120.400 0.002 0.000 2.701 58 D HA -0.209 4.431 4.640 -0.000 0.000 0.235 58 D C 1.148 177.449 176.300 0.001 0.000 1.155 58 D CA 1.508 55.509 54.000 0.001 0.000 0.649 58 D CB -0.900 39.900 40.800 -0.002 0.000 1.050 58 D HN 1.144 nan 8.370 nan 0.000 0.425 59 G N -0.757 108.045 108.800 0.003 0.000 2.155 59 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 59 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 59 G C 0.195 175.096 174.900 0.002 0.000 0.983 59 G CA 0.737 45.839 45.100 0.003 0.000 0.676 59 G HN 0.449 nan 8.290 nan 0.000 0.528 60 K N 0.271 120.671 120.400 0.001 0.000 2.316 60 K HA 0.474 4.794 4.320 -0.000 0.000 0.251 60 K C -2.926 173.674 176.600 -0.000 0.000 0.934 60 K CA -2.051 54.235 56.287 -0.002 0.000 0.802 60 K CB 2.726 35.222 32.500 -0.006 0.000 1.171 60 K HN -0.063 nan 8.250 nan 0.000 0.426 61 P HA 0.155 nan 4.420 nan 0.000 0.271 61 P C -0.808 176.490 177.300 -0.004 0.000 1.216 61 P CA -0.345 62.756 63.100 0.002 0.000 0.771 61 P CB 0.707 32.406 31.700 -0.002 0.000 0.864 62 V N 4.922 124.841 119.914 0.008 0.000 2.789 62 V HA 0.381 4.501 4.120 -0.000 0.000 0.311 62 V C -0.163 175.945 176.094 0.024 0.000 1.073 62 V CA -0.709 61.593 62.300 0.003 0.000 0.921 62 V CB 2.321 34.148 31.823 0.006 0.000 1.009 62 V HN 0.386 nan 8.190 nan 0.000 0.426 63 I N 4.243 124.821 120.570 0.013 0.000 2.392 63 I HA 0.477 4.647 4.170 -0.000 0.000 0.295 63 I C -0.270 175.885 176.117 0.065 0.000 0.985 63 I CA -0.477 60.851 61.300 0.047 0.000 1.221 63 I CB 1.886 39.903 38.000 0.029 0.000 1.366 63 I HN 0.248 nan 8.210 nan 0.000 0.467 64 V N 5.540 125.522 119.914 0.114 0.000 2.417 64 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 64 V C -0.290 175.894 176.094 0.149 0.000 1.024 64 V CA -0.480 61.884 62.300 0.107 0.000 0.861 64 V CB 1.991 33.860 31.823 0.076 0.000 0.985 64 V HN 0.901 nan 8.190 nan 0.000 0.436 65 C N 5.003 124.386 119.300 0.138 0.000 2.642 65 C HA 0.670 5.130 4.460 -0.000 0.000 0.344 65 C C 0.449 175.541 174.990 0.170 0.000 1.110 65 C CA -0.415 58.707 59.018 0.172 0.000 1.298 65 C CB 0.983 28.828 27.740 0.175 0.000 1.827 65 C HN 1.059 nan 8.230 nan 0.000 0.467 66 S N 3.397 119.205 115.700 0.179 0.000 2.592 66 S HA 0.418 4.888 4.470 -0.000 0.000 0.271 66 S C 0.904 175.633 174.600 0.215 0.000 1.326 66 S CA 0.403 58.687 58.200 0.141 0.000 1.024 66 S CB 1.345 64.592 63.200 0.078 0.000 0.921 66 S HN 1.041 nan 8.310 nan 0.000 0.527 67 T N -1.448 113.186 114.554 0.134 0.000 2.990 67 T HA 0.535 4.885 4.350 -0.000 0.000 0.249 67 T C 1.202 175.912 174.700 0.017 0.000 1.039 67 T CA 0.286 62.488 62.100 0.169 0.000 1.036 67 T CB -0.844 68.090 68.868 0.109 0.000 0.994 67 T HN 1.897 nan 8.240 nan 0.000 0.489 68 G N 1.561 110.321 108.800 -0.066 0.000 2.782 68 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.228 68 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.228 68 G C -0.628 174.235 174.900 -0.061 0.000 1.372 68 G CA -0.490 44.536 45.100 -0.124 0.000 0.862 68 G HN 0.631 nan 8.290 nan 0.000 0.547 69 I N 2.228 122.759 120.570 -0.065 0.000 2.371 69 I HA 0.543 4.713 4.170 -0.000 0.000 0.290 69 I C 1.073 177.176 176.117 -0.023 0.000 1.028 69 I CA 1.134 62.411 61.300 -0.037 0.000 1.345 69 I CB 0.727 38.700 38.000 -0.046 0.000 1.407 69 I HN 2.005 nan 8.210 nan 0.000 0.501 70 G N 3.888 112.684 108.800 -0.007 0.000 2.619 70 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 70 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 70 G C 0.504 175.405 174.900 0.001 0.000 1.256 70 G CA -0.489 44.609 45.100 -0.002 0.000 0.826 70 G HN 0.913 nan 8.290 nan 0.000 0.619 71 G N 0.621 109.419 108.800 -0.003 0.000 2.545 71 G HA2 0.006 3.966 3.960 -0.000 0.000 0.217 71 G HA3 0.006 3.966 3.960 -0.000 0.000 0.217 71 G C 0.194 175.096 174.900 0.003 0.000 1.218 71 G CA 2.350 47.447 45.100 -0.006 0.000 0.787 71 G HN 0.733 nan 8.290 nan 0.000 0.571 72 P HA -0.194 nan 4.420 nan 0.000 0.212 72 P C 2.538 179.864 177.300 0.044 0.000 1.174 72 P CA 2.861 65.963 63.100 0.004 0.000 0.934 72 P CB -0.423 31.275 31.700 -0.002 0.000 0.791 73 S N -2.063 113.677 115.700 0.067 0.000 2.399 73 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 73 S C 1.931 176.663 174.600 0.220 0.000 1.022 73 S CA 1.990 60.298 58.200 0.179 0.000 0.983 73 S CB -2.004 61.247 63.200 0.084 0.000 0.803 73 S HN 0.130 nan 8.310 nan 0.000 0.480 74 T N 2.987 117.602 114.554 0.102 0.000 2.684 74 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 74 T C 2.326 177.021 174.700 -0.009 0.000 1.036 74 T CA 1.929 64.061 62.100 0.053 0.000 1.148 74 T CB -0.814 68.051 68.868 -0.005 0.000 0.863 74 T HN 0.802 nan 8.240 nan 0.000 0.436 75 S N 1.237 116.934 115.700 -0.005 0.000 2.419 75 S HA -0.053 4.417 4.470 -0.000 0.000 0.233 75 S C 2.057 176.656 174.600 -0.002 0.000 1.016 75 S CA 0.798 58.997 58.200 -0.001 0.000 0.974 75 S CB -0.773 62.517 63.200 0.152 0.000 0.786 75 S HN 0.530 nan 8.310 nan 0.000 0.492 76 I N 1.958 122.514 120.570 -0.024 0.000 2.193 76 I HA -0.053 4.117 4.170 -0.000 0.000 0.240 76 I C 3.173 179.166 176.117 -0.206 0.000 1.084 76 I CA 1.046 62.262 61.300 -0.140 0.000 1.365 76 I CB -0.934 36.894 38.000 -0.287 0.000 1.064 76 I HN 0.432 nan 8.210 nan 0.000 0.410 77 A N 0.793 123.493 122.820 -0.200 0.000 1.908 77 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 77 A C 2.434 179.977 177.584 -0.069 0.000 1.181 77 A CA 1.968 53.893 52.037 -0.187 0.000 0.627 77 A CB -1.027 18.002 19.000 0.048 0.000 0.818 77 A HN 0.257 nan 8.150 nan 0.000 0.445 78 V N 0.095 119.930 119.914 -0.131 0.000 2.295 78 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 78 V C 2.617 178.615 176.094 -0.161 0.000 1.049 78 V CA 2.427 64.536 62.300 -0.319 0.000 1.024 78 V CB -0.820 30.630 31.823 -0.622 0.000 0.648 78 V HN 0.748 nan 8.190 nan 0.000 0.447 79 E N 1.063 121.201 120.200 -0.102 0.000 2.049 79 E HA -0.267 4.083 4.350 -0.000 0.000 0.198 79 E C 2.087 178.710 176.600 0.038 0.000 1.007 79 E CA 2.218 58.615 56.400 -0.005 0.000 0.809 79 E CB -0.358 29.368 29.700 0.043 0.000 0.749 79 E HN 0.692 nan 8.360 nan 0.000 0.450 80 E N -0.194 120.015 120.200 0.015 0.000 2.107 80 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 80 E C 2.343 178.981 176.600 0.064 0.000 0.982 80 E CA 0.920 57.339 56.400 0.031 0.000 0.809 80 E CB -0.151 29.542 29.700 -0.012 0.000 0.756 80 E HN 0.310 nan 8.360 nan 0.000 0.459 81 L N 0.697 121.985 121.223 0.108 0.000 2.131 81 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 81 L C 2.562 179.549 176.870 0.195 0.000 1.092 81 L CA 0.895 55.838 54.840 0.172 0.000 0.759 81 L CB -0.398 41.847 42.059 0.310 0.000 0.903 81 L HN 0.137 nan 8.230 nan 0.000 0.435 82 A N -0.541 122.438 122.820 0.265 0.000 1.898 82 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 82 A C 2.217 179.869 177.584 0.114 0.000 1.181 82 A CA 1.309 53.481 52.037 0.225 0.000 0.620 82 A CB -0.416 18.710 19.000 0.210 0.000 0.819 82 A HN 0.449 nan 8.150 nan 0.000 0.442 83 Q N -1.055 118.799 119.800 0.090 0.000 2.135 83 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 83 Q C 1.386 177.415 176.000 0.049 0.000 0.981 83 Q CA 1.073 56.913 55.803 0.061 0.000 0.856 83 Q CB -0.243 28.528 28.738 0.055 0.000 0.902 83 Q HN 0.462 nan 8.270 nan 0.000 0.425 84 L N -1.184 120.070 121.223 0.051 0.000 2.599 84 L HA 0.088 4.428 4.340 -0.000 0.000 0.230 84 L C 1.338 178.221 176.870 0.022 0.000 1.141 84 L CA 1.561 56.421 54.840 0.033 0.000 0.877 84 L CB -0.095 41.984 42.059 0.032 0.000 1.009 84 L HN 0.410 nan 8.230 nan 0.000 0.447 85 G N -1.537 107.279 108.800 0.027 0.000 2.192 85 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.193 85 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.193 85 G C 0.407 175.291 174.900 -0.026 0.000 0.999 85 G CA -0.411 44.693 45.100 0.007 0.000 0.659 85 G HN 0.083 nan 8.290 nan 0.000 0.503 86 I N 0.909 121.449 120.570 -0.050 0.000 2.648 86 I HA 0.296 4.466 4.170 -0.000 0.000 0.284 86 I C 1.321 177.313 176.117 -0.209 0.000 1.153 86 I CA 0.307 61.479 61.300 -0.214 0.000 1.426 86 I CB 1.034 38.802 38.000 -0.387 0.000 1.381 86 I HN 0.069 nan 8.210 nan 0.000 0.571 87 R N 2.768 123.111 120.500 -0.262 0.000 2.453 87 R HA 0.182 4.522 4.340 -0.000 0.000 0.233 87 R C -0.146 176.079 176.300 -0.125 0.000 0.895 87 R CA 0.292 56.332 56.100 -0.101 0.000 1.028 87 R CB 0.432 30.710 30.300 -0.038 0.000 1.255 87 R HN 0.536 nan 8.270 nan 0.000 0.571 88 T N 1.351 115.712 114.554 -0.322 0.000 2.812 88 T HA 0.594 4.944 4.350 -0.000 0.000 0.282 88 T C -0.843 173.609 174.700 -0.413 0.000 0.990 88 T CA -0.277 61.701 62.100 -0.203 0.000 0.960 88 T CB 1.200 70.003 68.868 -0.109 0.000 0.948 88 T HN -0.161 nan 8.240 nan 0.000 0.438 89 F N 2.598 122.545 119.950 -0.005 0.000 2.477 89 F HA 0.550 5.077 4.527 -0.000 0.000 0.335 89 F C -0.174 175.622 175.800 -0.007 0.000 1.130 89 F CA -1.082 56.915 58.000 -0.006 0.000 0.948 89 F CB 1.349 40.340 39.000 -0.014 0.000 1.154 89 F HN 0.188 nan 8.300 nan 0.000 0.439 90 L N 4.370 125.672 121.223 0.133 0.000 2.298 90 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 90 L C -0.084 176.833 176.870 0.079 0.000 1.013 90 L CA -0.660 54.227 54.840 0.078 0.000 0.824 90 L CB 1.796 43.873 42.059 0.030 0.000 1.221 90 L HN 0.617 nan 8.230 nan 0.000 0.418 91 R N 3.957 124.495 120.500 0.064 0.000 2.349 91 R HA 0.495 4.835 4.340 -0.000 0.000 0.299 91 R C -0.995 175.321 176.300 0.026 0.000 1.027 91 R CA -0.501 55.627 56.100 0.048 0.000 0.958 91 R CB 1.409 31.730 30.300 0.034 0.000 1.047 91 R HN 0.465 nan 8.270 nan 0.000 0.468 92 I N 4.007 124.590 120.570 0.023 0.000 2.418 92 I HA 0.507 4.677 4.170 -0.000 0.000 0.287 92 I C -0.660 175.463 176.117 0.010 0.000 1.008 92 I CA -0.044 61.262 61.300 0.011 0.000 1.104 92 I CB 1.317 39.321 38.000 0.007 0.000 1.264 92 I HN 0.850 nan 8.210 nan 0.000 0.438 93 G N 4.682 113.487 108.800 0.007 0.000 3.015 93 G HA2 0.717 4.676 3.960 -0.000 0.000 0.281 93 G HA3 0.717 4.676 3.960 -0.000 0.000 0.281 93 G C -0.988 173.919 174.900 0.011 0.000 1.386 93 G CA -0.404 44.702 45.100 0.009 0.000 0.959 93 G HN 0.581 nan 8.290 nan 0.000 0.522 94 T N -2.831 111.733 114.554 0.017 0.000 2.885 94 T HA 0.738 5.088 4.350 -0.000 0.000 0.285 94 T C -0.441 174.279 174.700 0.033 0.000 1.019 94 T CA -0.652 61.463 62.100 0.024 0.000 1.010 94 T CB 2.057 70.941 68.868 0.027 0.000 1.022 94 T HN 0.850 nan 8.240 nan 0.000 0.466 95 T N 0.006 114.579 114.554 0.031 0.000 2.843 95 T HA 0.688 5.038 4.350 -0.000 0.000 0.302 95 T C -0.580 174.136 174.700 0.026 0.000 1.232 95 T CA -0.425 61.693 62.100 0.030 0.000 1.009 95 T CB 1.427 70.302 68.868 0.011 0.000 1.254 95 T HN 1.166 nan 8.240 nan 0.000 0.504 96 G N 1.460 110.275 108.800 0.026 0.000 2.370 96 G HA2 0.648 4.608 3.960 -0.000 0.000 0.317 96 G HA3 0.648 4.608 3.960 -0.000 0.000 0.317 96 G C -0.008 174.894 174.900 0.002 0.000 1.162 96 G CA -0.218 44.893 45.100 0.018 0.000 0.922 96 G HN 0.983 nan 8.290 nan 0.000 0.454 97 A N 2.082 124.883 122.820 -0.031 0.000 2.407 97 A HA 0.520 4.840 4.320 -0.000 0.000 0.248 97 A C 1.117 178.658 177.584 -0.072 0.000 1.082 97 A CA -0.278 51.708 52.037 -0.085 0.000 0.785 97 A CB 0.230 19.154 19.000 -0.125 0.000 1.020 97 A HN 1.297 nan 8.150 nan 0.000 0.489 98 I N -2.125 118.378 120.570 -0.112 0.000 4.154 98 I HA 0.232 4.402 4.170 -0.000 0.000 0.334 98 I C -0.026 176.040 176.117 -0.084 0.000 1.371 98 I CA -0.304 60.953 61.300 -0.072 0.000 1.110 98 I CB 0.195 38.142 38.000 -0.089 0.000 1.085 98 I HN 0.334 nan 8.210 nan 0.000 0.398 99 Q N 2.901 122.601 119.800 -0.167 0.000 2.241 99 Q HA 0.363 4.703 4.340 -0.000 0.000 0.254 99 Q C -1.796 174.067 176.000 -0.229 0.000 0.917 99 Q CA -2.116 53.565 55.803 -0.204 0.000 0.919 99 Q CB 1.681 30.181 28.738 -0.396 0.000 1.237 99 Q HN 0.056 nan 8.270 nan 0.000 0.434 100 P HA -0.143 nan 4.420 nan 0.000 0.223 100 P C 0.793 178.069 177.300 -0.040 0.000 1.151 100 P CA 1.366 64.441 63.100 -0.040 0.000 0.787 100 P CB 0.119 31.835 31.700 0.028 0.000 0.788 101 H N -1.155 117.885 119.070 -0.051 0.000 2.548 101 H HA 0.199 4.755 4.556 -0.000 0.000 0.268 101 H C 0.682 175.964 175.328 -0.076 0.000 0.975 101 H CA -0.209 55.815 56.048 -0.041 0.000 1.195 101 H CB -0.546 29.201 29.762 -0.026 0.000 1.397 101 H HN 0.121 nan 8.280 nan 0.000 0.572 102 I N 3.161 123.406 120.570 -0.542 0.000 2.371 102 I HA 0.053 4.223 4.170 -0.000 0.000 0.290 102 I C -0.165 175.871 176.117 -0.136 0.000 1.028 102 I CA -0.319 60.725 61.300 -0.427 0.000 1.345 102 I CB 0.799 38.434 38.000 -0.608 0.000 1.407 102 I HN 0.120 nan 8.210 nan 0.000 0.501 103 N N 4.910 123.612 118.700 0.002 0.000 2.430 103 N HA 0.333 5.073 4.740 -0.000 0.000 0.298 103 N C -0.641 174.888 175.510 0.032 0.000 1.130 103 N CA -0.596 52.469 53.050 0.025 0.000 0.894 103 N CB 2.183 40.705 38.487 0.058 0.000 1.209 103 N HN 0.154 nan 8.380 nan 0.000 0.503 104 V N 0.869 120.799 119.914 0.026 0.000 2.557 104 V HA 0.253 4.373 4.120 -0.000 0.000 0.301 104 V C 1.554 177.678 176.094 0.050 0.000 1.026 104 V CA 1.186 63.506 62.300 0.032 0.000 1.137 104 V CB -0.014 31.826 31.823 0.028 0.000 0.917 104 V HN 1.069 nan 8.190 nan 0.000 0.484 105 G N 3.615 112.450 108.800 0.060 0.000 2.284 105 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 105 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 105 G C -0.063 174.891 174.900 0.090 0.000 1.009 105 G CA -0.054 45.101 45.100 0.092 0.000 0.625 105 G HN 0.669 nan 8.290 nan 0.000 0.501 106 D N 0.585 121.028 120.400 0.072 0.000 2.382 106 D HA 0.456 5.096 4.640 -0.000 0.000 0.240 106 D C 0.509 176.823 176.300 0.024 0.000 1.146 106 D CA 0.167 54.206 54.000 0.066 0.000 0.897 106 D CB 1.698 42.610 40.800 0.187 0.000 1.197 106 D HN 0.238 nan 8.370 nan 0.000 0.432 107 V N 2.665 122.557 119.914 -0.037 0.000 2.398 107 V HA 0.306 4.426 4.120 -0.000 0.000 0.286 107 V C 0.116 176.207 176.094 -0.005 0.000 1.026 107 V CA -0.726 61.536 62.300 -0.064 0.000 0.868 107 V CB 1.174 32.895 31.823 -0.170 0.000 0.982 107 V HN 0.277 nan 8.190 nan 0.000 0.443 108 L N 5.508 126.737 121.223 0.009 0.000 2.305 108 L HA 0.595 4.935 4.340 -0.000 0.000 0.284 108 L C -0.587 176.282 176.870 -0.001 0.000 1.013 108 L CA -0.755 54.102 54.840 0.029 0.000 0.819 108 L CB 1.838 43.910 42.059 0.022 0.000 1.227 108 L HN 0.327 nan 8.230 nan 0.000 0.417 109 V N 2.078 121.991 119.914 -0.001 0.000 2.394 109 V HA 0.289 4.409 4.120 -0.000 0.000 0.282 109 V C 0.343 176.433 176.094 -0.007 0.000 1.031 109 V CA -0.349 61.943 62.300 -0.014 0.000 0.881 109 V CB 1.659 33.465 31.823 -0.028 0.000 0.982 109 V HN 0.735 nan 8.190 nan 0.000 0.451 110 T N 3.549 118.096 114.554 -0.011 0.000 2.744 110 T HA 0.234 4.584 4.350 -0.000 0.000 0.291 110 T C 1.287 175.984 174.700 -0.006 0.000 0.957 110 T CA 0.063 62.156 62.100 -0.012 0.000 1.002 110 T CB 1.310 70.167 68.868 -0.018 0.000 0.919 110 T HN 0.944 nan 8.240 nan 0.000 0.468 111 T N 0.851 115.405 114.554 -0.000 0.000 2.894 111 T HA 0.474 4.824 4.350 -0.000 0.000 0.258 111 T C 0.784 175.492 174.700 0.013 0.000 1.043 111 T CA 0.273 62.381 62.100 0.013 0.000 1.141 111 T CB 0.150 69.032 68.868 0.023 0.000 0.873 111 T HN 0.749 nan 8.240 nan 0.000 0.449 112 A N -0.010 122.808 122.820 -0.003 0.000 2.599 112 A HA 0.710 5.030 4.320 -0.000 0.000 0.290 112 A C -1.073 176.492 177.584 -0.032 0.000 1.101 112 A CA -0.829 51.204 52.037 -0.007 0.000 0.674 112 A CB 1.411 20.408 19.000 -0.006 0.000 1.277 112 A HN 0.204 nan 8.150 nan 0.000 0.419 113 S N -0.414 115.266 115.700 -0.034 0.000 2.536 113 S HA 0.575 5.045 4.470 -0.000 0.000 0.298 113 S C -0.511 174.036 174.600 -0.089 0.000 1.083 113 S CA -0.513 57.646 58.200 -0.068 0.000 0.995 113 S CB 1.702 64.872 63.200 -0.051 0.000 1.058 113 S HN 0.862 nan 8.310 nan 0.000 0.488 114 V N 3.445 123.252 119.914 -0.177 0.000 2.479 114 V HA 0.168 4.288 4.120 -0.000 0.000 0.281 114 V C 0.664 176.675 176.094 -0.138 0.000 1.031 114 V CA 0.032 62.191 62.300 -0.236 0.000 1.038 114 V CB -0.182 31.292 31.823 -0.581 0.000 0.981 114 V HN 0.688 nan 8.190 nan 0.000 0.478 115 R N 5.456 125.932 120.500 -0.040 0.000 2.878 115 R HA 0.268 4.608 4.340 -0.000 0.000 0.239 115 R C 0.007 176.352 176.300 0.075 0.000 1.515 115 R CA -0.060 56.056 56.100 0.027 0.000 1.210 115 R CB -0.036 30.304 30.300 0.067 0.000 1.209 115 R HN 0.670 nan 8.270 nan 0.000 0.610 116 L N 2.551 123.820 121.223 0.078 0.000 2.978 116 L HA 0.162 4.502 4.340 -0.000 0.000 0.239 116 L C 0.159 177.118 176.870 0.148 0.000 1.293 116 L CA -0.315 54.639 54.840 0.190 0.000 1.085 116 L CB -0.625 41.592 42.059 0.263 0.000 1.432 116 L HN 0.506 nan 8.230 nan 0.000 0.512 117 D N -1.422 119.040 120.400 0.104 0.000 2.497 117 D HA 0.307 4.947 4.640 -0.000 0.000 0.243 117 D C 0.707 177.053 176.300 0.077 0.000 1.039 117 D CA -0.392 53.651 54.000 0.072 0.000 1.052 117 D CB 1.990 42.816 40.800 0.043 0.000 1.344 117 D HN -0.055 nan 8.370 nan 0.000 0.553 118 G N -0.827 107.998 108.800 0.042 0.000 2.576 118 G HA2 0.187 4.146 3.960 -0.000 0.000 0.210 118 G HA3 0.187 4.146 3.960 -0.000 0.000 0.210 118 G C 1.330 176.214 174.900 -0.028 0.000 1.143 118 G CA 0.667 45.788 45.100 0.035 0.000 0.819 118 G HN 0.611 nan 8.290 nan 0.000 0.534 119 A N 1.752 124.515 122.820 -0.096 0.000 1.930 119 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 119 A C 2.705 180.382 177.584 0.155 0.000 1.175 119 A CA 2.449 54.401 52.037 -0.142 0.000 0.627 119 A CB -0.810 18.172 19.000 -0.030 0.000 0.815 119 A HN 0.769 nan 8.150 nan 0.000 0.443 120 S N 0.407 116.204 115.700 0.161 0.000 2.387 120 S HA -0.196 4.274 4.470 -0.000 0.000 0.230 120 S C 1.803 176.555 174.600 0.253 0.000 1.035 120 S CA 1.709 60.039 58.200 0.218 0.000 1.014 120 S CB -0.865 62.408 63.200 0.122 0.000 0.836 120 S HN 0.476 nan 8.310 nan 0.000 0.466 121 L N 0.657 122.009 121.223 0.216 0.000 2.275 121 L HA -0.040 4.300 4.340 -0.000 0.000 0.215 121 L C 2.574 179.547 176.870 0.170 0.000 1.119 121 L CA 1.354 56.308 54.840 0.190 0.000 0.790 121 L CB -0.787 41.384 42.059 0.185 0.000 0.919 121 L HN 0.510 nan 8.230 nan 0.000 0.443 122 H N -1.602 117.431 119.070 -0.061 0.000 2.547 122 H HA -0.031 4.525 4.556 -0.000 0.000 0.272 122 H C 1.497 176.523 175.328 -0.502 0.000 0.989 122 H CA 0.753 56.627 56.048 -0.290 0.000 1.214 122 H CB 0.331 29.853 29.762 -0.400 0.000 1.389 122 H HN 0.343 nan 8.280 nan 0.000 0.577 123 F N -0.216 119.760 119.950 0.044 0.000 2.637 123 F HA 0.415 4.942 4.527 -0.000 0.000 0.284 123 F C 0.927 176.645 175.800 -0.137 0.000 1.105 123 F CA 0.099 58.064 58.000 -0.058 0.000 1.356 123 F CB 0.940 39.887 39.000 -0.088 0.000 1.096 123 F HN -0.038 nan 8.300 nan 0.000 0.616 124 A N 0.204 123.053 122.820 0.048 0.000 2.589 124 A HA 0.595 4.915 4.320 -0.000 0.000 0.296 124 A C -2.779 174.837 177.584 0.053 0.000 1.062 124 A CA -1.419 50.582 52.037 -0.060 0.000 0.686 124 A CB 0.578 19.364 19.000 -0.356 0.000 1.282 124 A HN -0.184 nan 8.150 nan 0.000 0.404 125 P HA 0.083 nan 4.420 nan 0.000 0.270 125 P C 0.865 178.252 177.300 0.144 0.000 1.223 125 P CA -0.240 62.918 63.100 0.097 0.000 0.785 125 P CB 0.659 32.412 31.700 0.089 0.000 0.923 126 L N 1.634 122.928 121.223 0.119 0.000 2.187 126 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 126 L C 2.212 179.161 176.870 0.133 0.000 1.100 126 L CA 1.812 56.727 54.840 0.124 0.000 0.765 126 L CB -1.187 40.932 42.059 0.101 0.000 0.904 126 L HN 0.439 nan 8.230 nan 0.000 0.437 127 E N -1.104 119.172 120.200 0.127 0.000 2.418 127 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 127 E C 0.727 177.396 176.600 0.115 0.000 1.026 127 E CA 0.017 56.478 56.400 0.102 0.000 0.862 127 E CB -0.695 29.053 29.700 0.080 0.000 0.799 127 E HN 0.428 nan 8.360 nan 0.000 0.518 128 F N 4.331 124.305 119.950 0.039 0.000 2.495 128 F HA 0.180 4.707 4.527 -0.000 0.000 0.365 128 F C -1.943 173.876 175.800 0.032 0.000 1.090 128 F CA -2.452 55.570 58.000 0.037 0.000 1.235 128 F CB 0.717 39.744 39.000 0.046 0.000 1.119 128 F HN -0.156 nan 8.300 nan 0.000 0.562 129 P HA 0.124 nan 4.420 nan 0.000 0.282 129 P C -1.107 176.237 177.300 0.074 0.000 1.262 129 P CA -0.316 62.720 63.100 -0.106 0.000 0.773 129 P CB 1.198 32.759 31.700 -0.232 0.000 0.879 130 A N 4.285 127.172 122.820 0.111 0.000 3.048 130 A HA 0.222 4.542 4.320 -0.000 0.000 0.264 130 A C 0.345 177.966 177.584 0.062 0.000 1.796 130 A CA -0.308 51.799 52.037 0.116 0.000 1.445 130 A CB -0.974 18.068 19.000 0.069 0.000 1.074 130 A HN 0.483 nan 8.150 nan 0.000 0.621 131 V N 1.965 121.921 119.914 0.070 0.000 2.427 131 V HA 0.679 4.798 4.120 -0.000 0.000 0.286 131 V C 0.619 176.749 176.094 0.060 0.000 1.034 131 V CA -0.248 62.077 62.300 0.042 0.000 0.893 131 V CB 1.124 32.954 31.823 0.011 0.000 0.982 131 V HN 0.905 nan 8.190 nan 0.000 0.452 132 A N 4.486 127.335 122.820 0.048 0.000 2.366 132 A HA 0.353 4.673 4.320 -0.000 0.000 0.249 132 A C 0.165 177.795 177.584 0.076 0.000 1.084 132 A CA -0.006 52.061 52.037 0.051 0.000 0.794 132 A CB 0.090 19.108 19.000 0.030 0.000 1.034 132 A HN 1.084 nan 8.150 nan 0.000 0.491 133 D N 0.223 120.670 120.400 0.078 0.000 2.424 133 D HA 0.101 4.741 4.640 -0.000 0.000 0.244 133 D C 0.665 177.035 176.300 0.116 0.000 1.134 133 D CA -0.062 54.001 54.000 0.104 0.000 0.881 133 D CB 0.161 41.015 40.800 0.090 0.000 1.191 133 D HN 0.410 nan 8.370 nan 0.000 0.445 134 F N 2.803 122.762 119.950 0.016 0.000 2.134 134 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 134 F C 1.892 177.697 175.800 0.009 0.000 1.097 134 F CA 1.399 59.405 58.000 0.009 0.000 1.264 134 F CB 0.094 39.098 39.000 0.007 0.000 1.001 134 F HN 0.544 nan 8.300 nan 0.000 0.479 135 E N -0.489 119.719 120.200 0.013 0.000 2.077 135 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 135 E C 2.334 178.857 176.600 -0.127 0.000 0.989 135 E CA 1.652 58.004 56.400 -0.081 0.000 0.800 135 E CB -0.419 29.301 29.700 0.033 0.000 0.746 135 E HN 0.460 nan 8.360 nan 0.000 0.452 136 C N 0.210 119.471 119.300 -0.064 0.000 2.432 136 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 136 C C 2.845 177.778 174.990 -0.094 0.000 1.249 136 C CA 1.174 60.160 59.018 -0.054 0.000 1.725 136 C CB -1.009 26.728 27.740 -0.005 0.000 2.028 136 C HN 0.516 nan 8.230 nan 0.000 0.477 137 T N 0.552 115.033 114.554 -0.121 0.000 2.684 137 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 137 T C 1.800 176.380 174.700 -0.200 0.000 1.036 137 T CA 2.216 64.234 62.100 -0.135 0.000 1.148 137 T CB -0.573 68.223 68.868 -0.120 0.000 0.863 137 T HN 0.590 nan 8.240 nan 0.000 0.436 138 T N 1.903 116.250 114.554 -0.345 0.000 2.684 138 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 138 T C 2.383 176.970 174.700 -0.188 0.000 1.036 138 T CA 1.248 63.143 62.100 -0.341 0.000 1.148 138 T CB -0.585 67.969 68.868 -0.524 0.000 0.863 138 T HN 0.448 nan 8.240 nan 0.000 0.436 139 A N 0.992 123.720 122.820 -0.152 0.000 1.908 139 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 139 A C 2.304 179.842 177.584 -0.077 0.000 1.181 139 A CA 1.321 53.302 52.037 -0.093 0.000 0.627 139 A CB -0.838 18.120 19.000 -0.070 0.000 0.818 139 A HN 0.475 nan 8.150 nan 0.000 0.445 140 L N -0.803 120.373 121.223 -0.078 0.000 2.027 140 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 140 L C 2.558 179.387 176.870 -0.069 0.000 1.074 140 L CA 1.027 55.829 54.840 -0.064 0.000 0.745 140 L CB -0.551 41.475 42.059 -0.055 0.000 0.898 140 L HN 0.236 nan 8.230 nan 0.000 0.433 141 V N -0.127 119.738 119.914 -0.082 0.000 2.287 141 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 141 V C 2.407 178.459 176.094 -0.070 0.000 1.053 141 V CA 2.002 64.256 62.300 -0.077 0.000 1.027 141 V CB -0.420 31.353 31.823 -0.084 0.000 0.646 141 V HN 0.446 nan 8.190 nan 0.000 0.447 142 E N -0.304 119.853 120.200 -0.071 0.000 2.072 142 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 142 E C 2.334 178.905 176.600 -0.047 0.000 0.985 142 E CA 1.157 57.523 56.400 -0.057 0.000 0.801 142 E CB -0.355 29.311 29.700 -0.057 0.000 0.750 142 E HN 0.585 nan 8.360 nan 0.000 0.452 143 A N 1.295 124.087 122.820 -0.048 0.000 1.908 143 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 143 A C 2.354 179.914 177.584 -0.041 0.000 1.181 143 A CA 1.911 53.925 52.037 -0.038 0.000 0.627 143 A CB -0.725 18.253 19.000 -0.037 0.000 0.818 143 A HN 0.323 nan 8.150 nan 0.000 0.445 144 A N -0.778 122.008 122.820 -0.057 0.000 1.969 144 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 144 A C 2.101 179.646 177.584 -0.065 0.000 1.169 144 A CA 1.895 53.886 52.037 -0.076 0.000 0.635 144 A CB -0.371 18.571 19.000 -0.097 0.000 0.810 144 A HN 0.542 nan 8.150 nan 0.000 0.445 145 K N 0.261 120.629 120.400 -0.053 0.000 2.057 145 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 145 K C 2.318 178.903 176.600 -0.026 0.000 1.050 145 K CA 1.607 57.869 56.287 -0.042 0.000 0.935 145 K CB -0.159 32.318 32.500 -0.039 0.000 0.715 145 K HN 0.604 nan 8.250 nan 0.000 0.439 146 S N 0.616 116.302 115.700 -0.022 0.000 2.453 146 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 146 S C 1.768 176.368 174.600 0.000 0.000 1.005 146 S CA 0.945 59.138 58.200 -0.011 0.000 0.949 146 S CB -0.460 62.733 63.200 -0.012 0.000 0.774 146 S HN 0.481 nan 8.310 nan 0.000 0.510 147 I N -2.114 118.459 120.570 0.005 0.000 3.883 147 I HA 0.586 4.756 4.170 -0.000 0.000 0.326 147 I C 1.406 177.558 176.117 0.057 0.000 1.283 147 I CA 0.426 61.747 61.300 0.035 0.000 1.161 147 I CB -0.064 37.969 38.000 0.054 0.000 1.012 147 I HN 0.308 nan 8.210 nan 0.000 0.421 148 G N 1.185 109.999 108.800 0.024 0.000 2.179 148 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 148 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 148 G C 0.596 175.512 174.900 0.026 0.000 0.977 148 G CA 0.009 45.123 45.100 0.025 0.000 0.641 148 G HN 1.028 nan 8.290 nan 0.000 0.533 149 A N 0.516 123.333 122.820 -0.005 0.000 2.531 149 A HA 0.546 4.866 4.320 -0.000 0.000 0.236 149 A C 1.071 178.588 177.584 -0.112 0.000 1.062 149 A CA 1.513 53.481 52.037 -0.115 0.000 0.760 149 A CB 0.177 18.913 19.000 -0.441 0.000 0.995 149 A HN 1.885 nan 8.150 nan 0.000 0.501 150 T N 1.591 116.089 114.554 -0.093 0.000 2.737 150 T HA 0.495 4.845 4.350 -0.000 0.000 0.296 150 T C 0.044 174.604 174.700 -0.234 0.000 0.922 150 T CA 0.051 62.072 62.100 -0.131 0.000 1.079 150 T CB -0.285 68.541 68.868 -0.069 0.000 0.892 150 T HN 0.584 nan 8.240 nan 0.000 0.514 151 T N 5.254 119.618 114.554 -0.316 0.000 2.863 151 T HA 0.460 4.810 4.350 -0.000 0.000 0.285 151 T C -0.943 173.481 174.700 -0.460 0.000 1.009 151 T CA -0.747 61.172 62.100 -0.301 0.000 0.989 151 T CB 0.952 69.719 68.868 -0.169 0.000 1.004 151 T HN 0.713 nan 8.240 nan 0.000 0.455 152 H N 0.920 119.981 119.070 -0.016 0.000 2.529 152 H HA 0.560 5.116 4.556 -0.000 0.000 0.348 152 H C -1.023 174.299 175.328 -0.009 0.000 1.079 152 H CA -0.532 55.519 56.048 0.005 0.000 1.198 152 H CB 1.814 31.587 29.762 0.018 0.000 1.521 152 H HN 0.251 nan 8.280 nan 0.000 0.514 153 V N 2.316 122.293 119.914 0.105 0.000 2.448 153 V HA 0.717 4.837 4.120 -0.000 0.000 0.295 153 V C 0.516 176.643 176.094 0.054 0.000 1.025 153 V CA -0.242 62.088 62.300 0.051 0.000 0.859 153 V CB 1.417 33.252 31.823 0.020 0.000 0.988 153 V HN 1.085 nan 8.190 nan 0.000 0.431 154 G N 3.030 111.849 108.800 0.031 0.000 2.335 154 G HA2 0.423 4.383 3.960 -0.000 0.000 0.291 154 G HA3 0.423 4.383 3.960 -0.000 0.000 0.291 154 G C -1.413 173.483 174.900 -0.007 0.000 1.261 154 G CA -0.514 44.597 45.100 0.019 0.000 0.871 154 G HN 0.471 nan 8.290 nan 0.000 0.491 155 V N 0.750 120.652 119.914 -0.021 0.000 2.583 155 V HA 0.564 4.684 4.120 -0.000 0.000 0.287 155 V C 0.398 176.436 176.094 -0.093 0.000 1.051 155 V CA 0.109 62.378 62.300 -0.051 0.000 1.010 155 V CB 1.263 33.056 31.823 -0.050 0.000 0.988 155 V HN 0.746 nan 8.190 nan 0.000 0.478 156 T N 3.767 118.253 114.554 -0.114 0.000 2.829 156 T HA 0.628 4.978 4.350 -0.000 0.000 0.280 156 T C -0.035 174.528 174.700 -0.229 0.000 0.999 156 T CA -0.272 61.736 62.100 -0.154 0.000 0.983 156 T CB 1.597 70.407 68.868 -0.097 0.000 0.968 156 T HN 0.905 nan 8.240 nan 0.000 0.446 157 A N 2.393 125.010 122.820 -0.337 0.000 2.302 157 A HA 0.591 4.911 4.320 -0.000 0.000 0.295 157 A C 0.400 177.905 177.584 -0.131 0.000 1.235 157 A CA -0.402 51.387 52.037 -0.414 0.000 0.876 157 A CB 0.254 18.792 19.000 -0.770 0.000 1.133 157 A HN 0.626 nan 8.150 nan 0.000 0.533 158 S N 2.173 117.818 115.700 -0.093 0.000 2.498 158 S HA 0.530 5.000 4.470 -0.000 0.000 0.324 158 S C -0.086 174.524 174.600 0.016 0.000 1.071 158 S CA -0.311 57.879 58.200 -0.016 0.000 1.113 158 S CB 0.374 63.558 63.200 -0.028 0.000 0.976 158 S HN 1.034 nan 8.310 nan 0.000 0.462 159 S N 3.375 119.089 115.700 0.024 0.000 2.501 159 S HA 0.383 4.853 4.470 -0.000 0.000 0.301 159 S C 0.419 175.003 174.600 -0.028 0.000 1.096 159 S CA -0.604 57.592 58.200 -0.007 0.000 1.063 159 S CB 1.325 64.461 63.200 -0.107 0.000 1.042 159 S HN 0.684 nan 8.310 nan 0.000 0.494 160 D N 1.961 122.351 120.400 -0.017 0.000 2.348 160 D HA 0.092 4.732 4.640 -0.000 0.000 0.216 160 D C 0.835 177.117 176.300 -0.029 0.000 0.970 160 D CA 0.975 54.969 54.000 -0.010 0.000 0.889 160 D CB 0.146 40.958 40.800 0.019 0.000 0.912 160 D HN 0.741 nan 8.370 nan 0.000 0.524 161 T N -3.736 110.766 114.554 -0.087 0.000 2.924 161 T HA 0.297 4.647 4.350 -0.000 0.000 0.291 161 T C 0.558 175.194 174.700 -0.107 0.000 1.045 161 T CA -0.891 61.169 62.100 -0.067 0.000 1.015 161 T CB 1.329 70.142 68.868 -0.092 0.000 1.103 161 T HN -0.109 nan 8.240 nan 0.000 0.496 162 F N -0.106 119.712 119.950 -0.220 0.000 2.473 162 F HA 0.207 4.734 4.527 -0.000 0.000 0.294 162 F C 0.962 176.432 175.800 -0.550 0.000 1.103 162 F CA 0.625 58.381 58.000 -0.407 0.000 1.442 162 F CB -0.035 38.668 39.000 -0.495 0.000 1.097 162 F HN 0.659 nan 8.300 nan 0.000 0.547 163 Y N 0.671 120.930 120.300 -0.069 0.000 2.344 163 Y HA 0.168 4.718 4.550 -0.000 0.000 0.261 163 Y C -0.461 175.265 175.900 -0.291 0.000 1.080 163 Y CA 0.405 58.419 58.100 -0.143 0.000 1.151 163 Y CB -2.003 36.460 38.460 0.006 0.000 1.059 163 Y HN -0.213 nan 8.280 nan 0.000 0.490 164 P HA -0.078 nan 4.420 nan 0.000 0.216 164 P C 1.542 178.559 177.300 -0.472 0.000 1.153 164 P CA 2.196 65.150 63.100 -0.243 0.000 0.844 164 P CB -0.206 31.408 31.700 -0.143 0.000 0.787 165 G N -0.044 108.355 108.800 -0.668 0.000 2.471 165 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 165 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 165 G C 1.380 175.847 174.900 -0.722 0.000 1.125 165 G CA 0.296 44.725 45.100 -1.119 0.000 0.775 165 G HN 0.373 nan 8.290 nan 0.000 0.548 166 Q N -0.513 118.841 119.800 -0.744 0.000 2.204 166 Q HA 0.200 4.540 4.340 -0.000 0.000 0.209 166 Q C 0.064 175.712 176.000 -0.588 0.000 0.861 166 Q CA -0.295 54.816 55.803 -1.152 0.000 0.971 166 Q CB 0.391 28.357 28.738 -1.285 0.000 1.095 166 Q HN 0.545 nan 8.270 nan 0.000 0.486 167 E N 1.499 121.490 120.200 -0.349 0.000 2.269 167 E HA -0.246 4.104 4.350 -0.000 0.000 0.223 167 E C -0.806 175.638 176.600 -0.260 0.000 1.244 167 E CA 0.192 56.442 56.400 -0.251 0.000 0.713 167 E CB -0.367 29.340 29.700 0.012 0.000 1.178 167 E HN 0.340 nan 8.360 nan 0.000 0.370 168 R N -0.121 120.209 120.500 -0.283 0.000 2.308 168 R HA 0.161 4.501 4.340 -0.000 0.000 0.305 168 R C 0.374 176.579 176.300 -0.159 0.000 1.053 168 R CA -0.037 55.995 56.100 -0.113 0.000 0.957 168 R CB 0.453 30.729 30.300 -0.040 0.000 1.022 168 R HN 0.202 nan 8.270 nan 0.000 0.461 169 Y N -0.432 119.902 120.300 0.056 0.000 2.462 169 Y HA 0.019 4.569 4.550 -0.000 0.000 0.253 169 Y C 0.853 176.782 175.900 0.049 0.000 1.095 169 Y CA -0.044 58.085 58.100 0.048 0.000 1.283 169 Y CB 0.517 38.996 38.460 0.030 0.000 1.138 169 Y HN 0.503 nan 8.280 nan 0.000 0.522 170 D N 1.584 122.104 120.400 0.201 0.000 2.801 170 D HA 0.057 4.697 4.640 -0.000 0.000 0.232 170 D C -0.007 176.355 176.300 0.102 0.000 1.128 170 D CA 0.232 54.316 54.000 0.141 0.000 1.003 170 D CB -0.316 40.566 40.800 0.136 0.000 1.110 170 D HN 0.242 nan 8.370 nan 0.000 0.477 171 T N -2.710 111.878 114.554 0.056 0.000 2.907 171 T HA 0.160 4.510 4.350 -0.000 0.000 0.290 171 T C 1.094 175.795 174.700 0.002 0.000 1.066 171 T CA -0.862 61.221 62.100 -0.028 0.000 1.012 171 T CB 0.757 69.589 68.868 -0.060 0.000 1.184 171 T HN 0.079 nan 8.240 nan 0.000 0.522 172 Y N 1.812 122.041 120.300 -0.119 0.000 2.102 172 Y HA -0.224 4.326 4.550 -0.000 0.000 0.280 172 Y C 2.620 178.498 175.900 -0.036 0.000 1.178 172 Y CA 2.885 60.940 58.100 -0.075 0.000 1.146 172 Y CB -0.529 37.876 38.460 -0.091 0.000 0.968 172 Y HN 0.765 nan 8.280 nan 0.000 0.504 173 S N -1.428 114.199 115.700 -0.121 0.000 2.470 173 S HA 0.211 4.681 4.470 -0.000 0.000 0.222 173 S C 1.843 176.393 174.600 -0.082 0.000 1.024 173 S CA 0.502 58.594 58.200 -0.180 0.000 0.931 173 S CB -0.390 62.813 63.200 0.006 0.000 0.791 173 S HN 1.065 nan 8.310 nan 0.000 0.513 174 G N 2.215 111.010 108.800 -0.008 0.000 2.168 174 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 174 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 174 G C -0.009 174.990 174.900 0.165 0.000 0.997 174 G CA 0.482 45.630 45.100 0.080 0.000 0.708 174 G HN 0.991 nan 8.290 nan 0.000 0.520 175 R N -1.595 118.967 120.500 0.104 0.000 2.803 175 R HA 0.827 5.167 4.340 -0.000 0.000 0.276 175 R C -0.979 175.344 176.300 0.038 0.000 0.978 175 R CA -1.119 55.063 56.100 0.137 0.000 0.939 175 R CB 2.250 32.609 30.300 0.098 0.000 1.179 175 R HN 0.191 nan 8.270 nan 0.000 0.472 176 V N 2.450 122.395 119.914 0.050 0.000 2.487 176 V HA 0.207 4.327 4.120 -0.000 0.000 0.298 176 V C 0.120 176.277 176.094 0.105 0.000 1.028 176 V CA -1.077 61.207 62.300 -0.027 0.000 0.860 176 V CB 1.810 33.488 31.823 -0.242 0.000 0.991 176 V HN 0.678 nan 8.190 nan 0.000 0.427 177 V N 6.393 126.389 119.914 0.138 0.000 2.872 177 V HA -0.063 4.057 4.120 -0.000 0.000 0.302 177 V C 1.974 178.182 176.094 0.190 0.000 1.166 177 V CA 1.063 63.469 62.300 0.175 0.000 1.298 177 V CB 0.639 32.596 31.823 0.223 0.000 0.894 177 V HN 1.007 nan 8.190 nan 0.000 0.509 178 R N 3.884 124.466 120.500 0.136 0.000 2.119 178 R HA -0.263 4.077 4.340 -0.000 0.000 0.246 178 R C 1.942 178.286 176.300 0.074 0.000 1.146 178 R CA 2.736 58.895 56.100 0.097 0.000 0.962 178 R CB -0.588 29.753 30.300 0.069 0.000 0.863 178 R HN 1.003 nan 8.270 nan 0.000 0.442 179 H N -0.864 118.187 119.070 -0.031 0.000 2.390 179 H HA -0.155 4.401 4.556 -0.000 0.000 0.298 179 H C 1.108 176.242 175.328 -0.323 0.000 1.106 179 H CA 2.427 58.350 56.048 -0.209 0.000 1.297 179 H CB -0.167 29.405 29.762 -0.316 0.000 1.375 179 H HN 0.290 nan 8.280 nan 0.000 0.509 180 F N -0.109 119.874 119.950 0.056 0.000 2.721 180 F HA 0.217 4.744 4.527 -0.000 0.000 0.301 180 F C 0.852 176.644 175.800 -0.014 0.000 1.096 180 F CA -0.257 57.750 58.000 0.011 0.000 1.308 180 F CB 0.341 39.386 39.000 0.075 0.000 1.086 180 F HN -0.181 nan 8.300 nan 0.000 0.587 181 K N 1.003 121.486 120.400 0.138 0.000 2.419 181 K HA 0.165 4.485 4.320 -0.000 0.000 0.282 181 K C 1.112 177.744 176.600 0.054 0.000 1.056 181 K CA 0.908 57.277 56.287 0.136 0.000 1.035 181 K CB -0.014 32.557 32.500 0.118 0.000 0.921 181 K HN 0.414 nan 8.250 nan 0.000 0.472 182 G N 2.087 110.940 108.800 0.089 0.000 2.162 182 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 182 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 182 G C 0.935 175.777 174.900 -0.098 0.000 0.976 182 G CA 0.785 45.888 45.100 0.006 0.000 0.655 182 G HN 0.690 nan 8.290 nan 0.000 0.533 183 S N -0.558 115.091 115.700 -0.084 0.000 2.382 183 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 183 S C 2.277 176.647 174.600 -0.383 0.000 1.027 183 S CA 1.758 59.774 58.200 -0.307 0.000 0.991 183 S CB -0.298 62.910 63.200 0.014 0.000 0.823 183 S HN 0.725 nan 8.310 nan 0.000 0.469 184 M N 1.419 121.047 119.600 0.046 0.000 2.159 184 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 184 M C 2.382 178.711 176.300 0.050 0.000 1.063 184 M CA 2.050 57.478 55.300 0.213 0.000 1.110 184 M CB -0.276 32.517 32.600 0.322 0.000 1.374 184 M HN 0.542 nan 8.290 nan 0.000 0.411 185 E N 0.000 120.190 120.200 -0.016 0.000 2.110 185 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 185 E C 1.818 178.364 176.600 -0.089 0.000 0.988 185 E CA 1.315 57.695 56.400 -0.033 0.000 0.804 185 E CB 0.005 29.684 29.700 -0.034 0.000 0.745 185 E HN 0.542 nan 8.360 nan 0.000 0.458 186 E N -0.179 119.880 120.200 -0.235 0.000 2.047 186 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 186 E C 1.869 178.371 176.600 -0.164 0.000 0.987 186 E CA 1.200 57.417 56.400 -0.305 0.000 0.799 186 E CB -0.312 29.051 29.700 -0.563 0.000 0.752 186 E HN 0.506 nan 8.360 nan 0.000 0.449 187 W N 1.476 122.769 121.300 -0.012 0.000 2.342 187 W HA -0.184 4.476 4.660 -0.000 0.000 0.297 187 W C 2.568 179.047 176.519 -0.066 0.000 1.213 187 W CA 0.231 57.544 57.345 -0.053 0.000 1.251 187 W CB -0.244 29.146 29.460 -0.117 0.000 1.136 187 W HN 0.173 nan 8.180 nan 0.000 0.526 188 Q N 0.340 120.230 119.800 0.149 0.000 2.030 188 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 188 Q C 2.535 178.572 176.000 0.061 0.000 0.986 188 Q CA 1.852 57.699 55.803 0.072 0.000 0.843 188 Q CB -0.621 28.143 28.738 0.043 0.000 0.904 188 Q HN 0.326 nan 8.270 nan 0.000 0.420 189 A N 0.567 123.412 122.820 0.041 0.000 1.972 189 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 189 A C 1.826 179.439 177.584 0.048 0.000 1.169 189 A CA 1.365 53.419 52.037 0.029 0.000 0.635 189 A CB -0.409 18.590 19.000 -0.001 0.000 0.810 189 A HN 0.335 nan 8.150 nan 0.000 0.446 190 M N -0.921 118.729 119.600 0.083 0.000 2.628 190 M HA 0.198 4.678 4.480 -0.000 0.000 0.232 190 M C 1.260 177.610 176.300 0.083 0.000 1.128 190 M CA 0.689 56.048 55.300 0.097 0.000 1.040 190 M CB 0.104 32.802 32.600 0.164 0.000 1.608 190 M HN 0.579 nan 8.290 nan 0.000 0.507 191 G N 0.665 109.508 108.800 0.072 0.000 2.155 191 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.257 191 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.257 191 G C 0.115 175.034 174.900 0.032 0.000 0.983 191 G CA -0.079 45.055 45.100 0.056 0.000 0.676 191 G HN 0.349 nan 8.290 nan 0.000 0.528 192 V N 1.267 121.198 119.914 0.029 0.000 2.694 192 V HA 0.094 4.214 4.120 -0.000 0.000 0.306 192 V C 1.906 177.945 176.094 -0.092 0.000 1.054 192 V CA 1.308 63.578 62.300 -0.049 0.000 1.161 192 V CB 1.070 32.839 31.823 -0.089 0.000 0.916 192 V HN 0.415 nan 8.190 nan 0.000 0.490 193 M N 3.090 122.619 119.600 -0.118 0.000 2.236 193 M HA 0.080 4.560 4.480 -0.000 0.000 0.266 193 M C 0.643 176.834 176.300 -0.182 0.000 1.070 193 M CA 1.124 56.339 55.300 -0.142 0.000 1.137 193 M CB 0.008 32.543 32.600 -0.109 0.000 1.378 193 M HN 0.980 nan 8.290 nan 0.000 0.426 194 N N -1.898 116.672 118.700 -0.216 0.000 3.127 194 N HA 0.140 4.880 4.740 -0.000 0.000 0.239 194 N C -1.998 173.345 175.510 -0.278 0.000 1.407 194 N CA -0.667 52.260 53.050 -0.205 0.000 0.891 194 N CB 1.037 39.461 38.487 -0.105 0.000 1.447 194 N HN -0.115 nan 8.380 nan 0.000 0.507 195 Y N -0.008 120.233 120.300 -0.097 0.000 2.360 195 Y HA 0.485 5.035 4.550 -0.000 0.000 0.337 195 Y C 0.445 176.284 175.900 -0.102 0.000 1.039 195 Y CA -0.050 57.978 58.100 -0.120 0.000 1.109 195 Y CB 1.429 39.800 38.460 -0.148 0.000 1.201 195 Y HN 0.802 nan 8.280 nan 0.000 0.458 196 E N 0.006 120.262 120.200 0.093 0.000 2.408 196 E HA 0.501 4.851 4.350 -0.000 0.000 0.266 196 E C -1.034 175.583 176.600 0.028 0.000 1.025 196 E CA -0.711 55.716 56.400 0.045 0.000 0.881 196 E CB 1.108 30.822 29.700 0.024 0.000 1.660 196 E HN 0.452 nan 8.360 nan 0.000 0.458 197 M N -0.551 119.061 119.600 0.020 0.000 2.300 197 M HA 0.321 4.801 4.480 -0.000 0.000 0.313 197 M C -0.040 176.263 176.300 0.004 0.000 0.988 197 M CA 0.274 55.581 55.300 0.012 0.000 1.012 197 M CB 0.654 33.267 32.600 0.021 0.000 1.586 197 M HN 0.536 nan 8.290 nan 0.000 0.562 198 E N -0.830 119.370 120.200 -0.000 0.000 2.467 198 E HA 0.060 4.410 4.350 -0.000 0.000 0.213 198 E C 1.832 178.420 176.600 -0.021 0.000 0.823 198 E CA 0.672 57.066 56.400 -0.010 0.000 1.233 198 E CB 0.294 29.990 29.700 -0.006 0.000 1.233 198 E HN 0.295 nan 8.360 nan 0.000 0.585 199 S N 1.142 116.831 115.700 -0.018 0.000 2.370 199 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 199 S C 2.238 176.822 174.600 -0.028 0.000 1.033 199 S CA 1.155 59.340 58.200 -0.024 0.000 1.011 199 S CB -0.422 62.766 63.200 -0.021 0.000 0.852 199 S HN 0.239 nan 8.310 nan 0.000 0.457 200 A N 1.872 124.680 122.820 -0.020 0.000 1.873 200 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 200 A C 2.501 180.076 177.584 -0.015 0.000 1.193 200 A CA 2.381 54.413 52.037 -0.007 0.000 0.629 200 A CB -1.837 17.166 19.000 0.006 0.000 0.826 200 A HN 0.591 nan 8.150 nan 0.000 0.447 201 T N -0.050 114.488 114.554 -0.028 0.000 2.674 201 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 201 T C 1.874 176.477 174.700 -0.161 0.000 1.039 201 T CA 1.552 63.613 62.100 -0.063 0.000 1.150 201 T CB -0.459 68.384 68.868 -0.043 0.000 0.864 201 T HN 0.346 nan 8.240 nan 0.000 0.427 202 L N 1.131 122.273 121.223 -0.135 0.000 1.970 202 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 202 L C 2.246 179.014 176.870 -0.169 0.000 1.071 202 L CA 1.733 56.464 54.840 -0.181 0.000 0.751 202 L CB -0.772 41.218 42.059 -0.114 0.000 0.889 202 L HN 0.248 nan 8.230 nan 0.000 0.432 203 L N -1.274 119.899 121.223 -0.084 0.000 2.017 203 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 203 L C 2.403 179.259 176.870 -0.024 0.000 1.073 203 L CA 1.847 56.666 54.840 -0.033 0.000 0.745 203 L CB -1.343 40.720 42.059 0.006 0.000 0.894 203 L HN 0.332 nan 8.230 nan 0.000 0.432 204 T N 0.694 115.227 114.554 -0.033 0.000 2.708 204 T HA -0.226 4.124 4.350 -0.000 0.000 0.266 204 T C 1.864 176.457 174.700 -0.178 0.000 1.037 204 T CA 2.005 64.098 62.100 -0.011 0.000 1.146 204 T CB -0.267 68.618 68.868 0.027 0.000 0.865 204 T HN 0.458 nan 8.240 nan 0.000 0.435 205 M N 0.106 119.466 119.600 -0.399 0.000 2.296 205 M HA -0.007 4.473 4.480 -0.000 0.000 0.265 205 M C 2.225 178.270 176.300 -0.425 0.000 1.064 205 M CA 1.467 56.312 55.300 -0.758 0.000 1.109 205 M CB -0.989 30.638 32.600 -1.623 0.000 1.396 205 M HN 0.178 nan 8.290 nan 0.000 0.430 206 C N 1.260 120.392 119.300 -0.279 0.000 2.486 206 C HA 0.181 4.641 4.460 -0.000 0.000 0.279 206 C C 3.269 178.244 174.990 -0.025 0.000 1.302 206 C CA 0.975 59.913 59.018 -0.133 0.000 1.720 206 C CB -1.062 26.629 27.740 -0.081 0.000 2.030 206 C HN 0.766 nan 8.230 nan 0.000 0.490 207 A N 0.969 123.803 122.820 0.023 0.000 2.015 207 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 207 A C 2.171 179.846 177.584 0.151 0.000 1.163 207 A CA 2.091 54.219 52.037 0.153 0.000 0.646 207 A CB -0.586 18.600 19.000 0.310 0.000 0.806 207 A HN 0.698 nan 8.150 nan 0.000 0.448 208 S N -1.765 113.895 115.700 -0.066 0.000 2.575 208 S HA 0.128 4.598 4.470 -0.000 0.000 0.215 208 S C 0.995 175.552 174.600 -0.072 0.000 0.966 208 S CA 0.340 58.411 58.200 -0.214 0.000 0.911 208 S CB 0.037 62.915 63.200 -0.536 0.000 0.780 208 S HN 0.630 nan 8.310 nan 0.000 0.514 209 Q N 0.403 120.186 119.800 -0.028 0.000 2.110 209 Q HA 0.354 4.694 4.340 -0.000 0.000 0.232 209 Q C 0.553 176.574 176.000 0.036 0.000 0.810 209 Q CA -0.006 55.801 55.803 0.007 0.000 1.083 209 Q CB 1.009 29.747 28.738 -0.001 0.000 1.193 209 Q HN 0.621 nan 8.270 nan 0.000 0.471 210 G N 1.636 110.466 108.800 0.051 0.000 2.249 210 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.273 210 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.273 210 G C -0.214 174.731 174.900 0.076 0.000 1.036 210 G CA 0.242 45.381 45.100 0.065 0.000 0.824 210 G HN 0.279 nan 8.290 nan 0.000 0.504 211 L N -0.246 121.028 121.223 0.086 0.000 2.322 211 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 211 L C 0.956 177.912 176.870 0.142 0.000 1.014 211 L CA -1.106 53.817 54.840 0.139 0.000 0.815 211 L CB 1.467 43.649 42.059 0.204 0.000 1.247 211 L HN 0.088 nan 8.230 nan 0.000 0.421 212 R N 2.506 123.090 120.500 0.141 0.000 2.347 212 R HA 0.609 4.949 4.340 -0.000 0.000 0.304 212 R C -0.399 175.999 176.300 0.164 0.000 1.072 212 R CA -0.248 55.923 56.100 0.118 0.000 0.980 212 R CB 0.884 31.228 30.300 0.074 0.000 0.986 212 R HN 0.674 nan 8.270 nan 0.000 0.448 213 A N 1.838 124.733 122.820 0.125 0.000 2.401 213 A HA 0.799 5.119 4.320 -0.000 0.000 0.310 213 A C -0.492 177.134 177.584 0.070 0.000 1.075 213 A CA -0.631 51.480 52.037 0.122 0.000 0.746 213 A CB 2.164 21.211 19.000 0.079 0.000 1.277 213 A HN 0.745 nan 8.150 nan 0.000 0.425 214 G N -0.214 108.623 108.800 0.061 0.000 2.574 214 G HA2 0.667 4.627 3.960 -0.000 0.000 0.299 214 G HA3 0.667 4.627 3.960 -0.000 0.000 0.299 214 G C -1.184 173.731 174.900 0.024 0.000 1.298 214 G CA -0.542 44.575 45.100 0.027 0.000 0.952 214 G HN 1.134 nan 8.290 nan 0.000 0.477 215 M N 1.868 121.472 119.600 0.007 0.000 2.213 215 M HA 0.721 5.201 4.480 -0.000 0.000 0.286 215 M C -1.879 174.417 176.300 -0.006 0.000 1.008 215 M CA -0.833 54.469 55.300 0.003 0.000 0.937 215 M CB 1.928 34.528 32.600 -0.001 0.000 1.600 215 M HN 0.724 nan 8.290 nan 0.000 0.450 216 V N 4.088 123.999 119.914 -0.005 0.000 2.925 216 V HA 1.049 5.169 4.120 -0.000 0.000 0.311 216 V C -1.640 174.449 176.094 -0.009 0.000 1.104 216 V CA 0.177 62.469 62.300 -0.013 0.000 0.954 216 V CB 2.030 33.840 31.823 -0.022 0.000 1.022 216 V HN 1.244 nan 8.190 nan 0.000 0.427 217 A N 3.552 126.366 122.820 -0.011 0.000 2.587 217 A HA 0.932 5.252 4.320 -0.000 0.000 0.293 217 A C -0.270 177.311 177.584 -0.005 0.000 1.087 217 A CA -0.167 51.867 52.037 -0.004 0.000 0.692 217 A CB 1.866 20.866 19.000 0.000 0.000 1.291 217 A HN 1.610 nan 8.150 nan 0.000 0.407 218 G N -0.129 108.674 108.800 0.005 0.000 2.348 218 G HA2 0.533 4.493 3.960 -0.000 0.000 0.312 218 G HA3 0.533 4.493 3.960 -0.000 0.000 0.312 218 G C -0.557 174.354 174.900 0.019 0.000 1.126 218 G CA -0.368 44.740 45.100 0.013 0.000 0.865 218 G HN 0.911 nan 8.290 nan 0.000 0.474 219 V N 3.172 123.100 119.914 0.022 0.000 2.455 219 V HA 0.158 4.278 4.120 -0.000 0.000 0.273 219 V C 1.217 177.327 176.094 0.027 0.000 1.045 219 V CA 0.051 62.363 62.300 0.019 0.000 0.976 219 V CB 0.864 32.695 31.823 0.013 0.000 0.993 219 V HN 0.775 nan 8.190 nan 0.000 0.475 220 I N 3.146 123.733 120.570 0.028 0.000 4.154 220 I HA 0.595 4.765 4.170 -0.000 0.000 0.334 220 I C 0.018 176.155 176.117 0.032 0.000 1.371 220 I CA 0.112 61.431 61.300 0.032 0.000 1.110 220 I CB 1.215 39.236 38.000 0.035 0.000 1.085 220 I HN 0.411 nan 8.210 nan 0.000 0.398 221 V N 1.381 121.311 119.914 0.026 0.000 3.023 221 V HA 0.416 4.536 4.120 -0.000 0.000 0.294 221 V C -1.829 174.271 176.094 0.009 0.000 1.324 221 V CA -0.526 61.789 62.300 0.024 0.000 0.979 221 V CB 2.251 34.096 31.823 0.035 0.000 1.093 221 V HN 0.358 nan 8.190 nan 0.000 0.434 222 N N 5.225 123.928 118.700 0.006 0.000 2.425 222 N HA 0.384 5.124 4.740 -0.000 0.000 0.268 222 N C 0.594 176.108 175.510 0.007 0.000 0.991 222 N CA -0.591 52.455 53.050 -0.007 0.000 0.931 222 N CB 1.696 40.172 38.487 -0.019 0.000 1.130 222 N HN 0.620 nan 8.380 nan 0.000 0.493 223 R N 1.043 121.551 120.500 0.013 0.000 2.280 223 R HA -0.027 4.313 4.340 -0.000 0.000 0.207 223 R C 1.341 177.664 176.300 0.038 0.000 1.043 223 R CA 0.771 56.892 56.100 0.035 0.000 1.006 223 R CB -0.602 29.742 30.300 0.073 0.000 0.885 223 R HN 0.674 nan 8.270 nan 0.000 0.467 224 T N -2.640 111.927 114.554 0.021 0.000 3.160 224 T HA 0.022 4.372 4.350 -0.000 0.000 0.257 224 T C 1.433 176.147 174.700 0.022 0.000 1.147 224 T CA 0.558 62.671 62.100 0.022 0.000 1.064 224 T CB 0.211 69.085 68.868 0.010 0.000 0.949 224 T HN 0.276 nan 8.240 nan 0.000 0.526 225 Q N -0.182 119.631 119.800 0.022 0.000 2.620 225 Q HA 0.314 4.654 4.340 -0.000 0.000 0.232 225 Q C 0.373 176.391 176.000 0.029 0.000 0.836 225 Q CA 0.076 55.892 55.803 0.023 0.000 0.938 225 Q CB 0.686 29.434 28.738 0.018 0.000 1.242 225 Q HN 0.471 nan 8.270 nan 0.000 0.624 226 Q N -0.333 119.487 119.800 0.032 0.000 2.484 226 Q HA 0.289 4.629 4.340 -0.000 0.000 0.285 226 Q C -0.077 175.948 176.000 0.042 0.000 1.097 226 Q CA -0.313 55.514 55.803 0.040 0.000 0.802 226 Q CB 2.283 31.045 28.738 0.041 0.000 1.444 226 Q HN 0.048 nan 8.270 nan 0.000 0.429 227 E N 0.065 120.297 120.200 0.054 0.000 2.127 227 E HA 0.087 4.437 4.350 -0.000 0.000 0.191 227 E C 0.012 176.646 176.600 0.057 0.000 0.964 227 E CA 0.571 56.999 56.400 0.046 0.000 0.832 227 E CB 0.636 30.382 29.700 0.078 0.000 0.790 227 E HN 0.327 nan 8.360 nan 0.000 0.465 228 I N 2.324 122.951 120.570 0.094 0.000 2.404 228 I HA 0.286 4.456 4.170 -0.000 0.000 0.293 228 I C -2.320 173.851 176.117 0.090 0.000 0.992 228 I CA -3.066 58.310 61.300 0.127 0.000 1.149 228 I CB 0.881 38.971 38.000 0.149 0.000 1.315 228 I HN -0.190 nan 8.210 nan 0.000 0.446 229 P HA 0.108 nan 4.420 nan 0.000 0.270 229 P C -0.671 176.658 177.300 0.049 0.000 1.223 229 P CA -0.204 62.933 63.100 0.062 0.000 0.785 229 P CB 0.451 32.189 31.700 0.064 0.000 0.923 230 N N 0.456 119.178 118.700 0.037 0.000 2.498 230 N HA 0.230 4.970 4.740 -0.000 0.000 0.287 230 N C 0.925 176.448 175.510 0.023 0.000 1.097 230 N CA -0.397 52.670 53.050 0.029 0.000 0.973 230 N CB 1.111 39.613 38.487 0.025 0.000 1.153 230 N HN 0.347 nan 8.380 nan 0.000 0.472 231 A N 1.262 124.092 122.820 0.017 0.000 2.067 231 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 231 A C 1.892 179.481 177.584 0.008 0.000 1.158 231 A CA 1.070 53.113 52.037 0.011 0.000 0.661 231 A CB -0.456 18.548 19.000 0.006 0.000 0.801 231 A HN 0.846 nan 8.150 nan 0.000 0.452 232 E N -0.620 119.585 120.200 0.010 0.000 2.058 232 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 232 E C 1.453 178.057 176.600 0.006 0.000 0.997 232 E CA 1.814 58.218 56.400 0.007 0.000 0.801 232 E CB -0.584 29.120 29.700 0.008 0.000 0.746 232 E HN 0.357 nan 8.360 nan 0.000 0.450 233 T N -1.049 113.511 114.554 0.010 0.000 3.174 233 T HA 0.284 4.634 4.350 -0.000 0.000 0.269 233 T C 1.388 176.096 174.700 0.014 0.000 1.017 233 T CA -0.317 61.789 62.100 0.010 0.000 0.899 233 T CB -0.179 68.697 68.868 0.013 0.000 1.077 233 T HN 0.117 nan 8.240 nan 0.000 0.552 234 M N 0.253 119.860 119.600 0.012 0.000 2.159 234 M HA 0.004 4.484 4.480 -0.000 0.000 0.263 234 M C 2.132 178.438 176.300 0.010 0.000 1.063 234 M CA 1.678 56.986 55.300 0.014 0.000 1.110 234 M CB 0.000 32.607 32.600 0.011 0.000 1.374 234 M HN 0.170 nan 8.290 nan 0.000 0.411 235 K N -0.713 119.688 120.400 0.003 0.000 2.186 235 K HA -0.087 4.232 4.320 -0.000 0.000 0.202 235 K C 1.960 178.559 176.600 -0.003 0.000 1.052 235 K CA 0.653 56.938 56.287 -0.003 0.000 0.965 235 K CB -0.011 32.483 32.500 -0.011 0.000 0.746 235 K HN 0.363 nan 8.250 nan 0.000 0.457 236 Q N 0.178 119.976 119.800 -0.002 0.000 2.230 236 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 236 Q C 1.239 177.245 176.000 0.011 0.000 0.963 236 Q CA 1.232 57.029 55.803 -0.011 0.000 0.866 236 Q CB 0.287 29.016 28.738 -0.016 0.000 0.931 236 Q HN 0.249 nan 8.270 nan 0.000 0.452 237 T N 0.071 114.648 114.554 0.039 0.000 2.937 237 T HA -0.089 4.261 4.350 -0.000 0.000 0.260 237 T C 1.451 176.201 174.700 0.083 0.000 1.051 237 T CA 0.794 62.943 62.100 0.083 0.000 1.141 237 T CB -0.002 68.904 68.868 0.064 0.000 0.879 237 T HN 0.363 nan 8.240 nan 0.000 0.459 238 E N 1.205 121.430 120.200 0.043 0.000 2.049 238 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 238 E C 2.247 178.869 176.600 0.036 0.000 1.007 238 E CA 1.317 57.734 56.400 0.029 0.000 0.809 238 E CB -0.120 29.584 29.700 0.007 0.000 0.749 238 E HN 0.267 nan 8.360 nan 0.000 0.450 239 S N -0.504 115.213 115.700 0.027 0.000 2.419 239 S HA -0.179 4.291 4.470 -0.000 0.000 0.235 239 S C 1.600 176.243 174.600 0.072 0.000 1.019 239 S CA 0.916 59.129 58.200 0.020 0.000 0.982 239 S CB -0.357 62.835 63.200 -0.014 0.000 0.789 239 S HN 0.365 nan 8.310 nan 0.000 0.490 240 H N 1.465 120.527 119.070 -0.014 0.000 2.307 240 H HA 0.180 4.736 4.556 -0.000 0.000 0.303 240 H C 2.289 177.609 175.328 -0.013 0.000 1.073 240 H CA 1.524 57.564 56.048 -0.012 0.000 1.338 240 H CB -0.759 28.998 29.762 -0.008 0.000 1.389 240 H HN 0.344 nan 8.280 nan 0.000 0.503 241 A N 0.059 122.933 122.820 0.090 0.000 1.969 241 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 241 A C 2.841 180.432 177.584 0.011 0.000 1.169 241 A CA 1.384 53.423 52.037 0.003 0.000 0.635 241 A CB -0.831 18.166 19.000 -0.004 0.000 0.810 241 A HN 0.270 nan 8.150 nan 0.000 0.445 242 V N 0.058 119.986 119.914 0.024 0.000 2.287 242 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 242 V C 2.512 178.613 176.094 0.011 0.000 1.053 242 V CA 2.520 64.825 62.300 0.008 0.000 1.027 242 V CB -0.659 31.163 31.823 -0.002 0.000 0.646 242 V HN 0.617 nan 8.190 nan 0.000 0.447 243 K N -0.369 120.050 120.400 0.032 0.000 2.074 243 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 243 K C 1.868 178.479 176.600 0.019 0.000 1.048 243 K CA 1.916 58.222 56.287 0.033 0.000 0.926 243 K CB -0.351 32.190 32.500 0.068 0.000 0.713 243 K HN 0.430 nan 8.250 nan 0.000 0.444 244 I N -0.598 119.979 120.570 0.012 0.000 2.252 244 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 244 I C 2.137 178.244 176.117 -0.017 0.000 1.102 244 I CA 0.744 62.035 61.300 -0.014 0.000 1.385 244 I CB -0.206 37.766 38.000 -0.047 0.000 1.064 244 I HN 0.010 nan 8.210 nan 0.000 0.414 245 V N 0.206 120.113 119.914 -0.013 0.000 2.407 245 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 245 V C 2.359 178.447 176.094 -0.010 0.000 1.055 245 V CA 1.684 63.977 62.300 -0.011 0.000 1.049 245 V CB 0.103 31.923 31.823 -0.005 0.000 0.662 245 V HN 0.224 nan 8.190 nan 0.000 0.455 246 V N -0.067 119.842 119.914 -0.008 0.000 2.358 246 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 246 V C 2.494 178.583 176.094 -0.009 0.000 1.047 246 V CA 2.186 64.481 62.300 -0.008 0.000 1.035 246 V CB -0.642 31.177 31.823 -0.007 0.000 0.658 246 V HN 0.657 nan 8.190 nan 0.000 0.452 247 E N 1.070 121.264 120.200 -0.009 0.000 2.051 247 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 247 E C 2.131 178.720 176.600 -0.017 0.000 0.991 247 E CA 1.805 58.198 56.400 -0.011 0.000 0.799 247 E CB -0.552 29.142 29.700 -0.010 0.000 0.748 247 E HN 0.486 nan 8.360 nan 0.000 0.449 248 A N 0.838 123.645 122.820 -0.021 0.000 1.908 248 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 248 A C 2.462 180.031 177.584 -0.025 0.000 1.181 248 A CA 2.259 54.280 52.037 -0.028 0.000 0.627 248 A CB -1.102 17.880 19.000 -0.031 0.000 0.818 248 A HN 0.405 nan 8.150 nan 0.000 0.445 249 A N -0.402 122.407 122.820 -0.019 0.000 1.883 249 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 249 A C 2.218 179.791 177.584 -0.019 0.000 1.186 249 A CA 1.769 53.794 52.037 -0.020 0.000 0.624 249 A CB -0.531 18.459 19.000 -0.016 0.000 0.822 249 A HN 0.531 nan 8.150 nan 0.000 0.444 250 R N -0.870 119.620 120.500 -0.015 0.000 2.113 250 R HA -0.168 4.172 4.340 -0.000 0.000 0.244 250 R C 2.426 178.717 176.300 -0.015 0.000 1.142 250 R CA 2.045 58.137 56.100 -0.013 0.000 0.953 250 R CB -0.252 30.042 30.300 -0.010 0.000 0.860 250 R HN 0.507 nan 8.270 nan 0.000 0.438 251 R N -0.188 120.301 120.500 -0.018 0.000 2.189 251 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 251 R C 1.657 177.945 176.300 -0.020 0.000 1.092 251 R CA 0.849 56.937 56.100 -0.020 0.000 0.989 251 R CB 0.046 30.330 30.300 -0.027 0.000 0.876 251 R HN 0.227 nan 8.270 nan 0.000 0.457 252 L N 0.267 121.477 121.223 -0.022 0.000 2.607 252 L HA 0.163 4.503 4.340 -0.000 0.000 0.228 252 L C 0.415 177.273 176.870 -0.019 0.000 1.123 252 L CA -0.232 54.596 54.840 -0.021 0.000 0.890 252 L CB 0.145 42.190 42.059 -0.025 0.000 1.103 252 L HN 0.044 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.212 121.223 -0.018 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502