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 2h6j_1_N DATA FIRST_RESID -44 DATA SEQUENCE NLSSFTDYLR GHAPELLXXX XXXXXXXXXX XXXXXXXXDL APHGXTTIVA DATA SEQUENCE LTYKGGVLLA GDRRATQGNL IASRDVEKVY VTDEYSAAGI AGTAGIAIEL DATA SEQUENCE VRLFAVELEH YEKIEGVPLT FDGKANRLAS MVRGNLGAAM QGLAVVPLLV DATA SEQUENCE GYDLDADDES RAGRIVSYDV VGGRYEERAG YHAVGSGSLA AKSALKKIYS DATA SEQUENCE PDSDEETALR AAIESLYDAA DDDSATGGPD LTRGIYPTAV TITQAGAVHV DATA SEQUENCE SEETTSELAR RIVA 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 -44 N HA 0.000 nan 4.740 nan 0.000 0.220 -44 N C 0.000 175.573 175.510 0.105 0.000 1.280 -44 N CA 0.000 53.127 53.050 0.129 0.000 0.885 -44 N CB 0.000 38.566 38.487 0.131 0.000 1.341 -43 L N -1.437 119.860 121.223 0.125 0.000 3.573 -43 L HA 0.793 5.133 4.340 0.000 0.000 0.335 -43 L C 1.489 178.476 176.870 0.195 0.000 1.321 -43 L CA 0.964 55.881 54.840 0.130 0.000 1.009 -43 L CB -0.870 41.256 42.059 0.111 0.000 1.417 -43 L HN 0.808 nan 8.230 nan 0.000 0.619 -42 S N -0.750 115.068 115.700 0.196 0.000 3.261 -42 S HA -0.154 4.316 4.470 0.000 0.000 0.287 -42 S C 0.750 175.582 174.600 0.387 0.000 1.281 -42 S CA 1.233 59.595 58.200 0.270 0.000 1.053 -42 S CB -1.650 61.618 63.200 0.113 0.000 1.251 -42 S HN 1.900 nan 8.310 nan 0.000 0.659 -41 S N 0.333 116.182 115.700 0.249 0.000 2.416 -41 S HA 0.521 4.991 4.470 0.000 0.000 0.287 -41 S C 0.715 175.352 174.600 0.062 0.000 1.139 -41 S CA -0.591 57.716 58.200 0.178 0.000 1.058 -41 S CB 0.147 63.416 63.200 0.115 0.000 0.967 -41 S HN 0.335 nan 8.310 nan 0.000 0.495 -40 F N 5.057 124.922 119.950 -0.142 0.000 2.134 -40 F HA -0.056 4.471 4.527 0.000 0.000 0.299 -40 F C 2.219 178.008 175.800 -0.019 0.000 1.097 -40 F CA 2.178 59.996 58.000 -0.303 0.000 1.264 -40 F CB -1.005 37.818 39.000 -0.295 0.000 1.001 -40 F HN 0.615 nan 8.300 nan 0.000 0.479 -39 T N 0.001 114.487 114.554 -0.112 0.000 2.570 -39 T HA -0.320 4.030 4.350 0.000 0.000 0.266 -39 T C 1.549 176.145 174.700 -0.174 0.000 1.071 -39 T CA 2.151 64.165 62.100 -0.143 0.000 1.172 -39 T CB -0.719 68.155 68.868 0.010 0.000 0.864 -39 T HN 0.386 nan 8.240 nan 0.000 0.421 -38 D N -0.573 119.781 120.400 -0.076 0.000 2.239 -38 D HA -0.155 4.485 4.640 0.000 0.000 0.202 -38 D C 1.689 177.950 176.300 -0.066 0.000 0.993 -38 D CA 0.922 54.890 54.000 -0.053 0.000 0.874 -38 D CB -0.200 40.605 40.800 0.009 0.000 0.922 -38 D HN 0.574 nan 8.370 nan 0.000 0.464 -37 Y N 0.422 120.605 120.300 -0.195 0.000 2.220 -37 Y HA -0.040 4.510 4.550 0.000 0.000 0.291 -37 Y C 1.790 177.618 175.900 -0.121 0.000 1.129 -37 Y CA 1.294 59.327 58.100 -0.112 0.000 1.161 -37 Y CB -0.257 38.060 38.460 -0.237 0.000 0.997 -37 Y HN 0.007 nan 8.280 nan 0.000 0.522 -36 L N 0.125 121.098 121.223 -0.417 0.000 2.056 -36 L HA -0.182 4.158 4.340 0.000 0.000 0.207 -36 L C 3.021 179.708 176.870 -0.306 0.000 1.078 -36 L CA 1.488 56.090 54.840 -0.396 0.000 0.749 -36 L CB -1.255 40.617 42.059 -0.312 0.000 0.901 -36 L HN 0.214 nan 8.230 nan 0.000 0.433 -35 R N 0.787 121.145 120.500 -0.236 0.000 2.165 -35 R HA -0.201 4.139 4.340 0.000 0.000 0.254 -35 R C 2.092 178.249 176.300 -0.238 0.000 1.153 -35 R CA 2.152 58.142 56.100 -0.185 0.000 0.971 -35 R CB -2.178 28.040 30.300 -0.137 0.000 0.878 -35 R HN 0.581 nan 8.270 nan 0.000 0.449 -34 G N -2.813 105.780 108.800 -0.345 0.000 3.044 -34 G HA2 0.135 4.095 3.960 0.000 0.000 0.223 -34 G HA3 0.135 4.095 3.960 0.000 0.000 0.223 -34 G C 0.994 175.429 174.900 -0.775 0.000 1.123 -34 G CA 0.475 45.275 45.100 -0.501 0.000 0.765 -34 G HN 0.682 nan 8.290 nan 0.000 0.546 -33 H N -0.604 118.188 119.070 -0.464 0.000 3.360 -33 H HA 0.467 5.023 4.556 0.000 0.000 0.262 -33 H C 0.656 175.783 175.328 -0.335 0.000 1.149 -33 H CA 0.611 56.376 56.048 -0.471 0.000 1.181 -33 H CB 1.611 30.849 29.762 -0.872 0.000 1.564 -33 H HN 0.279 nan 8.280 nan 0.000 0.565 -32 A N 1.258 123.941 122.820 -0.229 0.000 3.208 -32 A HA 0.326 4.646 4.320 0.000 0.000 0.252 -32 A C -2.311 175.201 177.584 -0.120 0.000 1.225 -32 A CA -0.648 51.313 52.037 -0.126 0.000 0.980 -32 A CB 0.215 19.173 19.000 -0.071 0.000 1.414 -32 A HN -0.111 nan 8.150 nan 0.000 0.721 -31 P HA -0.077 nan 4.420 nan 0.000 0.218 -31 P C 1.434 178.697 177.300 -0.062 0.000 1.146 -31 P CA 2.110 65.151 63.100 -0.098 0.000 0.813 -31 P CB 0.265 31.909 31.700 -0.094 0.000 0.778 -30 E N -0.263 119.909 120.200 -0.046 0.000 2.445 -30 E HA -0.045 4.305 4.350 0.000 0.000 0.204 -30 E C 1.023 177.615 176.600 -0.014 0.000 1.194 -30 E CA 0.630 57.015 56.400 -0.025 0.000 0.950 -30 E CB -1.721 27.970 29.700 -0.015 0.000 0.976 -30 E HN 0.298 nan 8.360 nan 0.000 0.519 -29 L N -1.380 119.831 121.223 -0.021 0.000 3.358 -29 L HA 0.490 4.830 4.340 0.000 0.000 0.301 -29 L C 0.421 177.287 176.870 -0.007 0.000 1.276 -29 L CA -0.068 54.772 54.840 -0.001 0.000 1.028 -29 L CB 0.619 42.688 42.059 0.016 0.000 1.421 -29 L HN 0.433 nan 8.230 nan 0.000 0.604 -5 L N -1.026 120.198 121.223 0.003 0.000 2.418 -5 L HA 0.840 5.180 4.340 0.000 0.000 0.218 -5 L C 1.496 178.368 176.870 0.004 0.000 1.125 -5 L CA 1.800 56.642 54.840 0.003 0.000 0.835 -5 L CB -0.682 41.378 42.059 0.002 0.000 0.953 -5 L HN 1.803 nan 8.230 nan 0.000 0.454 -4 A N -2.242 120.581 122.820 0.005 0.000 2.488 -4 A HA 0.670 4.990 4.320 0.000 0.000 0.295 -4 A C -1.493 176.095 177.584 0.007 0.000 1.045 -4 A CA -0.454 51.587 52.037 0.006 0.000 0.703 -4 A CB -0.155 18.849 19.000 0.006 0.000 1.271 -4 A HN 1.091 nan 8.150 nan 0.000 0.400 -3 P HA 0.338 nan 4.420 nan 0.000 0.207 -3 P C 0.491 177.798 177.300 0.013 0.000 0.945 -3 P CA 2.007 65.113 63.100 0.010 0.000 1.033 -3 P CB -1.360 30.348 31.700 0.013 0.000 1.023 -2 H N 0.867 119.943 119.070 0.010 0.000 2.355 -2 H HA 0.624 5.180 4.556 0.000 0.000 0.367 -2 H C 1.199 176.535 175.328 0.014 0.000 1.912 -2 H CA 0.209 56.263 56.048 0.011 0.000 1.424 -2 H CB 0.128 29.894 29.762 0.007 0.000 1.612 -2 H HN 0.890 nan 8.280 nan 0.000 0.557 2 T N 1.010 115.568 114.554 0.007 0.000 2.909 2 T HA 0.745 5.095 4.350 0.000 0.000 0.289 2 T C 0.438 175.153 174.700 0.025 0.000 1.005 2 T CA 0.611 62.719 62.100 0.012 0.000 1.084 2 T CB 0.660 69.531 68.868 0.004 0.000 0.975 2 T HN 1.662 nan 8.240 nan 0.000 0.509 3 I N 1.583 122.175 120.570 0.037 0.000 2.619 3 I HA 0.795 4.965 4.170 0.000 0.000 0.292 3 I C -0.443 175.715 176.117 0.068 0.000 1.100 3 I CA -1.141 60.194 61.300 0.057 0.000 1.043 3 I CB 1.407 39.452 38.000 0.075 0.000 1.239 3 I HN 0.646 nan 8.210 nan 0.000 0.420 4 V N 3.055 123.019 119.914 0.084 0.000 2.815 4 V HA 0.995 5.115 4.120 0.000 0.000 0.314 4 V C 0.477 176.655 176.094 0.141 0.000 1.064 4 V CA -0.714 61.651 62.300 0.108 0.000 0.952 4 V CB 1.360 33.245 31.823 0.102 0.000 1.020 4 V HN 1.972 nan 8.190 nan 0.000 0.439 5 A N 2.328 125.256 122.820 0.181 0.000 2.381 5 A HA 0.976 5.296 4.320 0.000 0.000 0.299 5 A C -0.731 176.992 177.584 0.232 0.000 1.049 5 A CA -0.284 51.871 52.037 0.197 0.000 0.715 5 A CB 1.482 20.603 19.000 0.203 0.000 1.222 5 A HN 1.955 nan 8.150 nan 0.000 0.428 6 L N 0.686 122.039 121.223 0.216 0.000 2.370 6 L HA 1.006 5.346 4.340 0.000 0.000 0.266 6 L C 0.152 177.150 176.870 0.213 0.000 1.002 6 L CA -0.647 54.338 54.840 0.242 0.000 0.818 6 L CB 1.171 43.371 42.059 0.234 0.000 1.325 6 L HN 0.803 nan 8.230 nan 0.000 0.418 7 T N 1.022 115.691 114.554 0.192 0.000 2.945 7 T HA 0.927 5.277 4.350 0.000 0.000 0.286 7 T C -0.856 173.953 174.700 0.182 0.000 1.025 7 T CA 0.353 62.494 62.100 0.068 0.000 1.039 7 T CB 1.305 70.206 68.868 0.055 0.000 1.068 7 T HN 1.455 nan 8.240 nan 0.000 0.497 8 Y N -2.244 118.097 120.300 0.067 0.000 2.895 8 Y HA 0.593 5.143 4.550 0.000 0.000 0.339 8 Y C 1.112 177.047 175.900 0.058 0.000 1.363 8 Y CA -0.755 57.379 58.100 0.056 0.000 1.085 8 Y CB -0.307 38.181 38.460 0.046 0.000 1.500 8 Y HN 0.500 nan 8.280 nan 0.000 0.442 9 K N 1.012 121.618 120.400 0.344 0.000 1.988 9 K HA -0.059 4.261 4.320 0.000 0.000 0.221 9 K C 1.835 178.553 176.600 0.197 0.000 1.053 9 K CA 2.768 59.186 56.287 0.218 0.000 0.959 9 K CB -1.873 30.739 32.500 0.186 0.000 0.728 9 K HN 1.181 nan 8.250 nan 0.000 0.447 10 G N -0.357 108.652 108.800 0.349 0.000 2.701 10 G HA2 0.215 4.175 3.960 0.000 0.000 0.215 10 G HA3 0.215 4.175 3.960 0.000 0.000 0.215 10 G C 1.377 176.283 174.900 0.011 0.000 1.297 10 G CA 1.954 47.184 45.100 0.217 0.000 0.807 10 G HN 1.109 nan 8.290 nan 0.000 0.608 11 G N -1.752 106.815 108.800 -0.389 0.000 3.420 11 G HA2 0.568 4.528 3.960 0.000 0.000 0.183 11 G HA3 0.568 4.528 3.960 0.000 0.000 0.183 11 G C -0.760 173.644 174.900 -0.827 0.000 1.315 11 G CA 0.745 45.641 45.100 -0.340 0.000 0.958 11 G HN 1.310 nan 8.290 nan 0.000 0.745 12 V N -1.282 118.322 119.914 -0.516 0.000 3.181 12 V HA 0.911 5.031 4.120 0.000 0.000 0.307 12 V C -0.806 175.309 176.094 0.036 0.000 1.310 12 V CA -0.605 61.517 62.300 -0.297 0.000 1.067 12 V CB 1.386 33.153 31.823 -0.094 0.000 1.081 12 V HN 1.562 nan 8.190 nan 0.000 0.453 13 L N -0.590 120.729 121.223 0.160 0.000 2.720 13 L HA 0.851 5.191 4.340 0.000 0.000 0.261 13 L C -2.168 174.798 176.870 0.160 0.000 1.046 13 L CA -0.862 54.091 54.840 0.189 0.000 0.886 13 L CB 2.278 44.490 42.059 0.255 0.000 1.493 13 L HN 0.712 nan 8.230 nan 0.000 0.407 14 L N 1.618 122.922 121.223 0.135 0.000 2.401 14 L HA 0.970 5.310 4.340 0.000 0.000 0.266 14 L C -0.661 176.267 176.870 0.096 0.000 0.991 14 L CA -0.677 54.236 54.840 0.122 0.000 0.818 14 L CB 2.070 44.202 42.059 0.122 0.000 1.321 14 L HN 0.953 nan 8.230 nan 0.000 0.413 15 A N 1.648 124.522 122.820 0.089 0.000 2.488 15 A HA 0.848 5.168 4.320 0.000 0.000 0.295 15 A C -0.731 176.889 177.584 0.061 0.000 1.045 15 A CA -0.223 51.855 52.037 0.068 0.000 0.703 15 A CB 1.872 20.914 19.000 0.070 0.000 1.271 15 A HN 0.767 nan 8.150 nan 0.000 0.400 16 G N 0.068 108.894 108.800 0.043 0.000 2.660 16 G HA2 0.712 4.672 3.960 0.000 0.000 0.294 16 G HA3 0.712 4.672 3.960 0.000 0.000 0.294 16 G C -0.306 174.603 174.900 0.015 0.000 1.369 16 G CA 0.406 45.526 45.100 0.034 0.000 0.912 16 G HN 1.095 nan 8.290 nan 0.000 0.479 17 D N -1.440 118.962 120.400 0.004 0.000 2.232 17 D HA 0.544 5.184 4.640 0.000 0.000 0.242 17 D C 1.194 177.486 176.300 -0.014 0.000 1.330 17 D CA 1.343 55.333 54.000 -0.017 0.000 0.954 17 D CB 0.157 40.940 40.800 -0.027 0.000 1.202 17 D HN 1.460 nan 8.370 nan 0.000 0.530 18 R N -1.839 118.645 120.500 -0.026 0.000 2.544 18 R HA 0.609 4.949 4.340 0.000 0.000 0.426 18 R C 0.957 177.245 176.300 -0.020 0.000 0.943 18 R CA 0.967 57.056 56.100 -0.018 0.000 1.162 18 R CB -0.838 29.451 30.300 -0.019 0.000 1.588 18 R HN 1.190 nan 8.270 nan 0.000 0.563 19 R N 0.681 121.167 120.500 -0.024 0.000 2.255 19 R HA 0.880 5.220 4.340 0.000 0.000 0.326 19 R C 0.114 176.408 176.300 -0.010 0.000 0.986 19 R CA -0.069 56.017 56.100 -0.023 0.000 0.847 19 R CB 0.800 31.078 30.300 -0.037 0.000 1.111 19 R HN 1.144 nan 8.270 nan 0.000 0.452 20 A N 1.633 124.451 122.820 -0.004 0.000 2.271 20 A HA 0.643 4.963 4.320 0.000 0.000 0.317 20 A C 0.047 177.631 177.584 -0.000 0.000 1.245 20 A CA -0.346 51.694 52.037 0.004 0.000 0.857 20 A CB 1.138 20.145 19.000 0.011 0.000 1.175 20 A HN 0.858 nan 8.150 nan 0.000 0.512 21 T N 1.737 116.291 114.554 -0.000 0.000 2.815 21 T HA 0.574 4.924 4.350 0.000 0.000 0.289 21 T C -0.287 174.414 174.700 0.000 0.000 1.000 21 T CA 0.274 62.372 62.100 -0.002 0.000 0.958 21 T CB 0.751 69.615 68.868 -0.006 0.000 0.944 21 T HN 1.152 nan 8.240 nan 0.000 0.442 22 Q N 2.839 122.640 119.800 0.001 0.000 2.509 22 Q HA 0.663 5.003 4.340 0.000 0.000 0.230 22 Q C 0.986 176.986 176.000 0.000 0.000 1.089 22 Q CA -0.079 55.725 55.803 0.002 0.000 0.901 22 Q CB 0.213 28.953 28.738 0.003 0.000 1.208 22 Q HN 1.845 nan 8.270 nan 0.000 0.529 23 G N 0.387 109.187 108.800 -0.000 0.000 2.846 23 G HA2 0.032 3.992 3.960 0.000 0.000 0.225 23 G HA3 0.032 3.992 3.960 0.000 0.000 0.225 23 G C 0.740 175.639 174.900 -0.003 0.000 1.285 23 G CA 0.711 45.810 45.100 -0.001 0.000 1.055 23 G HN 1.742 nan 8.290 nan 0.000 0.579 24 N N -0.950 117.748 118.700 -0.003 0.000 2.197 24 N HA 0.768 5.508 4.740 0.000 0.000 0.201 24 N C 1.310 176.816 175.510 -0.006 0.000 1.148 24 N CA 1.396 54.443 53.050 -0.005 0.000 0.883 24 N CB 0.191 38.675 38.487 -0.005 0.000 1.012 24 N HN 2.181 nan 8.380 nan 0.000 0.507 25 L N 0.876 122.096 121.223 -0.005 0.000 2.371 25 L HA 0.757 5.097 4.340 0.000 0.000 0.272 25 L C 0.544 177.410 176.870 -0.007 0.000 1.124 25 L CA -0.762 54.075 54.840 -0.006 0.000 0.816 25 L CB -0.256 41.801 42.059 -0.003 0.000 1.129 25 L HN 0.419 nan 8.230 nan 0.000 0.448 26 I N 3.346 123.911 120.570 -0.009 0.000 2.325 26 I HA 0.431 4.601 4.170 0.000 0.000 0.291 26 I C 1.294 177.407 176.117 -0.007 0.000 1.019 26 I CA 0.193 61.486 61.300 -0.010 0.000 1.302 26 I CB 1.439 39.430 38.000 -0.016 0.000 1.401 26 I HN 0.866 nan 8.210 nan 0.000 0.485 27 A N 4.314 127.132 122.820 -0.004 0.000 2.014 27 A HA 0.213 4.533 4.320 0.000 0.000 0.210 27 A C 0.904 178.489 177.584 0.000 0.000 1.188 27 A CA 0.400 52.437 52.037 -0.000 0.000 0.731 27 A CB 0.365 19.367 19.000 0.003 0.000 0.858 27 A HN 0.598 nan 8.150 nan 0.000 0.464 28 S N -3.334 112.365 115.700 -0.002 0.000 2.542 28 S HA 0.545 5.015 4.470 0.000 0.000 0.276 28 S C -0.139 174.456 174.600 -0.008 0.000 1.148 28 S CA 0.338 58.538 58.200 -0.001 0.000 0.886 28 S CB 1.527 64.731 63.200 0.007 0.000 1.109 28 S HN 0.870 nan 8.310 nan 0.000 0.458 29 R N 1.366 121.858 120.500 -0.012 0.000 2.596 29 R HA 0.362 4.702 4.340 0.000 0.000 0.369 29 R C 0.194 176.482 176.300 -0.020 0.000 1.042 29 R CA 0.621 56.707 56.100 -0.023 0.000 1.120 29 R CB -0.428 29.852 30.300 -0.035 0.000 1.353 29 R HN 0.789 nan 8.270 nan 0.000 0.564 30 D N -0.873 119.522 120.400 -0.008 0.000 2.636 30 D HA 0.109 4.749 4.640 0.000 0.000 0.270 30 D C -0.901 175.399 176.300 -0.000 0.000 1.430 30 D CA -0.074 53.925 54.000 -0.003 0.000 0.796 30 D CB 0.070 40.872 40.800 0.004 0.000 1.117 30 D HN 0.030 nan 8.370 nan 0.000 0.480 31 V N 1.373 121.288 119.914 0.003 0.000 2.455 31 V HA 0.452 4.572 4.120 0.000 0.000 0.273 31 V C 0.797 176.887 176.094 -0.006 0.000 1.045 31 V CA -0.106 62.202 62.300 0.012 0.000 0.976 31 V CB 0.543 32.383 31.823 0.029 0.000 0.993 31 V HN 0.406 nan 8.190 nan 0.000 0.475 32 E N 3.583 123.759 120.200 -0.040 0.000 2.290 32 E HA 0.524 4.874 4.350 0.000 0.000 0.277 32 E C 0.721 177.256 176.600 -0.108 0.000 1.035 32 E CA 0.025 56.343 56.400 -0.137 0.000 0.873 32 E CB 0.912 30.432 29.700 -0.301 0.000 1.029 32 E HN 0.911 nan 8.360 nan 0.000 0.419 33 K N 0.885 121.249 120.400 -0.060 0.000 2.360 33 K HA 0.459 4.779 4.320 0.000 0.000 0.196 33 K C 0.768 177.431 176.600 0.105 0.000 1.049 33 K CA 0.932 57.259 56.287 0.067 0.000 1.049 33 K CB -0.343 32.194 32.500 0.062 0.000 0.881 33 K HN 1.164 nan 8.250 nan 0.000 0.542 34 V N -1.149 118.744 119.914 -0.036 0.000 2.513 34 V HA 0.836 4.956 4.120 0.000 0.000 0.299 34 V C -0.969 175.075 176.094 -0.085 0.000 1.035 34 V CA -1.465 60.863 62.300 0.047 0.000 0.889 34 V CB 0.543 32.390 31.823 0.039 0.000 0.988 34 V HN 0.273 nan 8.190 nan 0.000 0.440 35 Y N 1.519 121.866 120.300 0.079 0.000 2.545 35 Y HA 0.679 5.229 4.550 0.000 0.000 0.348 35 Y C 0.014 175.969 175.900 0.092 0.000 1.002 35 Y CA -1.184 56.962 58.100 0.077 0.000 1.039 35 Y CB 2.437 40.943 38.460 0.078 0.000 1.271 35 Y HN 0.539 nan 8.280 nan 0.000 0.467 36 V N 1.973 122.029 119.914 0.237 0.000 2.372 36 V HA 0.076 4.196 4.120 0.000 0.000 0.261 36 V C 0.852 177.043 176.094 0.162 0.000 1.055 36 V CA 0.158 62.555 62.300 0.162 0.000 0.930 36 V CB 0.194 32.073 31.823 0.093 0.000 1.031 36 V HN 1.097 nan 8.190 nan 0.000 0.479 37 T N 1.094 115.754 114.554 0.176 0.000 2.737 37 T HA -0.060 4.290 4.350 0.000 0.000 0.265 37 T C 0.506 175.219 174.700 0.021 0.000 1.038 37 T CA 1.331 63.497 62.100 0.109 0.000 1.144 37 T CB -0.039 68.932 68.868 0.172 0.000 0.866 37 T HN 0.783 nan 8.240 nan 0.000 0.434 38 D N -1.204 119.233 120.400 0.062 0.000 2.768 38 D HA 0.429 5.069 4.640 0.000 0.000 0.327 38 D C 1.235 177.580 176.300 0.075 0.000 1.302 38 D CA 0.107 54.139 54.000 0.053 0.000 0.897 38 D CB 0.645 41.472 40.800 0.046 0.000 1.420 38 D HN 0.157 nan 8.370 nan 0.000 0.494 39 E N -0.444 119.811 120.200 0.092 0.000 2.086 39 E HA -0.218 4.132 4.350 0.000 0.000 0.205 39 E C 0.829 177.339 176.600 -0.149 0.000 1.027 39 E CA 2.001 58.419 56.400 0.031 0.000 0.830 39 E CB -1.097 28.747 29.700 0.241 0.000 0.751 39 E HN 0.527 nan 8.360 nan 0.000 0.456 40 Y N 0.121 120.479 120.300 0.097 0.000 2.774 40 Y HA 0.465 5.015 4.550 0.000 0.000 0.305 40 Y C 0.400 176.401 175.900 0.169 0.000 1.067 40 Y CA 0.185 58.361 58.100 0.128 0.000 1.304 40 Y CB 0.483 39.035 38.460 0.153 0.000 1.209 40 Y HN 0.408 nan 8.280 nan 0.000 0.543 41 S N -0.786 115.053 115.700 0.231 0.000 2.627 41 S HA 0.928 5.398 4.470 0.000 0.000 0.268 41 S C -1.023 173.716 174.600 0.232 0.000 1.130 41 S CA -0.397 57.971 58.200 0.280 0.000 0.819 41 S CB 1.362 64.825 63.200 0.438 0.000 1.100 41 S HN 0.500 nan 8.310 nan 0.000 0.465 42 A N 0.107 123.090 122.820 0.271 0.000 2.511 42 A HA 1.056 5.376 4.320 0.000 0.000 0.293 42 A C -0.941 176.807 177.584 0.272 0.000 1.098 42 A CA -0.428 51.759 52.037 0.251 0.000 0.643 42 A CB 0.332 19.444 19.000 0.186 0.000 1.302 42 A HN 2.594 nan 8.150 nan 0.000 0.446 43 A N -1.155 121.815 122.820 0.250 0.000 2.608 43 A HA 0.841 5.161 4.320 0.000 0.000 0.292 43 A C -0.306 177.400 177.584 0.202 0.000 1.066 43 A CA 0.061 52.226 52.037 0.213 0.000 0.676 43 A CB 0.924 20.027 19.000 0.172 0.000 1.277 43 A HN 2.422 nan 8.150 nan 0.000 0.413 44 G N -0.026 108.874 108.800 0.167 0.000 2.495 44 G HA2 0.708 4.668 3.960 0.000 0.000 0.318 44 G HA3 0.708 4.668 3.960 0.000 0.000 0.318 44 G C -0.944 174.028 174.900 0.121 0.000 1.257 44 G CA -0.473 44.722 45.100 0.159 0.000 0.962 44 G HN 1.278 nan 8.290 nan 0.000 0.483 45 I N -0.065 120.574 120.570 0.115 0.000 2.433 45 I HA 0.811 4.981 4.170 0.000 0.000 0.292 45 I C 0.137 176.294 176.117 0.066 0.000 1.001 45 I CA -2.372 58.967 61.300 0.066 0.000 1.119 45 I CB 1.607 39.624 38.000 0.029 0.000 1.289 45 I HN 0.580 nan 8.210 nan 0.000 0.438 46 A N 3.753 126.604 122.820 0.051 0.000 2.331 46 A HA 1.041 5.361 4.320 0.000 0.000 0.320 46 A C 0.226 177.828 177.584 0.030 0.000 1.138 46 A CA 0.175 52.237 52.037 0.043 0.000 0.790 46 A CB 0.677 19.703 19.000 0.043 0.000 1.206 46 A HN 1.834 nan 8.150 nan 0.000 0.470 47 G N -0.057 108.759 108.800 0.026 0.000 2.302 47 G HA2 0.334 4.294 3.960 0.000 0.000 0.276 47 G HA3 0.334 4.294 3.960 0.000 0.000 0.276 47 G C -0.349 174.561 174.900 0.017 0.000 1.316 47 G CA -0.236 44.874 45.100 0.018 0.000 0.988 47 G HN 1.118 nan 8.290 nan 0.000 0.479 48 T N 1.953 116.513 114.554 0.011 0.000 2.704 48 T HA 0.365 4.715 4.350 0.000 0.000 0.271 48 T C 1.899 176.608 174.700 0.015 0.000 1.000 48 T CA 1.229 63.336 62.100 0.011 0.000 1.216 48 T CB 0.734 69.606 68.868 0.006 0.000 0.961 48 T HN 1.689 nan 8.240 nan 0.000 0.515 49 A N 4.924 127.756 122.820 0.021 0.000 1.896 49 A HA -0.122 4.198 4.320 0.000 0.000 0.220 49 A C 2.542 180.141 177.584 0.024 0.000 1.206 49 A CA 2.272 54.328 52.037 0.031 0.000 0.647 49 A CB -1.487 17.534 19.000 0.034 0.000 0.828 49 A HN 0.905 nan 8.150 nan 0.000 0.455 50 G N 0.143 108.953 108.800 0.017 0.000 2.628 50 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 50 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 50 G C 1.346 176.249 174.900 0.004 0.000 1.240 50 G CA 1.394 46.501 45.100 0.011 0.000 0.792 50 G HN 0.404 nan 8.290 nan 0.000 0.593 51 I N 2.036 122.606 120.570 0.000 0.000 2.335 51 I HA -0.134 4.036 4.170 0.000 0.000 0.251 51 I C 3.168 179.276 176.117 -0.016 0.000 1.129 51 I CA 1.048 62.343 61.300 -0.008 0.000 1.402 51 I CB -1.515 36.480 38.000 -0.009 0.000 1.069 51 I HN 0.279 nan 8.210 nan 0.000 0.424 52 A N 0.974 123.788 122.820 -0.010 0.000 1.929 52 A HA -0.090 4.230 4.320 0.000 0.000 0.216 52 A C 2.228 179.789 177.584 -0.039 0.000 1.176 52 A CA 0.877 52.904 52.037 -0.017 0.000 0.628 52 A CB -0.336 18.671 19.000 0.011 0.000 0.816 52 A HN 0.207 nan 8.150 nan 0.000 0.444 53 I N 0.156 120.707 120.570 -0.032 0.000 2.072 53 I HA -0.191 3.979 4.170 0.000 0.000 0.235 53 I C 3.015 179.070 176.117 -0.103 0.000 1.058 53 I CA 1.849 63.099 61.300 -0.083 0.000 1.320 53 I CB -1.849 36.136 38.000 -0.024 0.000 1.047 53 I HN 0.540 nan 8.210 nan 0.000 0.397 54 E N 0.943 121.113 120.200 -0.050 0.000 2.147 54 E HA -0.276 4.074 4.350 0.000 0.000 0.199 54 E C 2.162 178.746 176.600 -0.027 0.000 1.005 54 E CA 1.897 58.279 56.400 -0.030 0.000 0.810 54 E CB -1.258 28.439 29.700 -0.006 0.000 0.736 54 E HN 0.470 nan 8.360 nan 0.000 0.460 55 L N -0.329 120.872 121.223 -0.037 0.000 2.141 55 L HA 0.012 4.352 4.340 0.000 0.000 0.209 55 L C 2.635 179.491 176.870 -0.023 0.000 1.094 55 L CA 1.941 56.761 54.840 -0.033 0.000 0.763 55 L CB -0.122 41.901 42.059 -0.061 0.000 0.908 55 L HN 0.254 nan 8.230 nan 0.000 0.437 56 V N -0.141 119.733 119.914 -0.067 0.000 2.407 56 V HA -0.182 3.938 4.120 0.000 0.000 0.245 56 V C 2.819 178.909 176.094 -0.006 0.000 1.041 56 V CA 1.748 64.026 62.300 -0.035 0.000 1.040 56 V CB -0.373 31.350 31.823 -0.167 0.000 0.671 56 V HN 0.647 nan 8.190 nan 0.000 0.455 57 R N -0.380 120.056 120.500 -0.107 0.000 2.096 57 R HA -0.220 4.120 4.340 0.000 0.000 0.240 57 R C 2.293 178.594 176.300 0.002 0.000 1.139 57 R CA 2.529 58.582 56.100 -0.079 0.000 0.952 57 R CB -0.596 29.653 30.300 -0.084 0.000 0.854 57 R HN 0.525 nan 8.270 nan 0.000 0.436 58 L N 0.387 121.640 121.223 0.049 0.000 2.046 58 L HA -0.160 4.180 4.340 0.000 0.000 0.208 58 L C 2.232 179.196 176.870 0.157 0.000 1.077 58 L CA 1.675 56.584 54.840 0.116 0.000 0.747 58 L CB -0.654 41.486 42.059 0.135 0.000 0.896 58 L HN 0.220 nan 8.230 nan 0.000 0.432 59 F N 0.372 120.317 119.950 -0.008 0.000 2.161 59 F HA -0.211 4.316 4.527 0.000 0.000 0.300 59 F C 2.235 178.039 175.800 0.007 0.000 1.089 59 F CA 1.226 59.222 58.000 -0.008 0.000 1.282 59 F CB -0.862 38.114 39.000 -0.041 0.000 1.010 59 F HN 0.176 nan 8.300 nan 0.000 0.485 60 A N 0.069 122.857 122.820 -0.053 0.000 1.851 60 A HA -0.157 4.163 4.320 0.000 0.000 0.216 60 A C 2.382 179.869 177.584 -0.161 0.000 1.195 60 A CA 2.369 54.308 52.037 -0.164 0.000 0.622 60 A CB -1.452 17.518 19.000 -0.050 0.000 0.831 60 A HN 0.241 nan 8.150 nan 0.000 0.444 61 V N 0.260 120.112 119.914 -0.103 0.000 2.252 61 V HA -0.290 3.830 4.120 0.000 0.000 0.249 61 V C 2.611 178.665 176.094 -0.067 0.000 1.056 61 V CA 2.297 64.511 62.300 -0.143 0.000 1.022 61 V CB -0.859 30.799 31.823 -0.274 0.000 0.641 61 V HN 0.582 nan 8.190 nan 0.000 0.445 62 E N -0.063 120.148 120.200 0.019 0.000 2.114 62 E HA -0.253 4.097 4.350 0.000 0.000 0.199 62 E C 2.148 178.776 176.600 0.046 0.000 1.008 62 E CA 1.828 58.294 56.400 0.110 0.000 0.810 62 E CB -0.251 29.526 29.700 0.128 0.000 0.739 62 E HN 0.570 nan 8.360 nan 0.000 0.456 63 L N 0.087 121.224 121.223 -0.144 0.000 1.988 63 L HA -0.155 4.185 4.340 0.000 0.000 0.207 63 L C 2.697 179.580 176.870 0.021 0.000 1.071 63 L CA 1.251 56.013 54.840 -0.129 0.000 0.744 63 L CB -0.519 41.338 42.059 -0.337 0.000 0.893 63 L HN 0.128 nan 8.230 nan 0.000 0.433 64 E N -0.547 119.641 120.200 -0.020 0.000 2.049 64 E HA -0.327 4.023 4.350 0.000 0.000 0.198 64 E C 2.276 178.899 176.600 0.039 0.000 1.007 64 E CA 1.575 57.977 56.400 0.003 0.000 0.809 64 E CB -0.120 29.558 29.700 -0.036 0.000 0.749 64 E HN 0.419 nan 8.360 nan 0.000 0.450 65 H N -0.467 118.585 119.070 -0.030 0.000 2.319 65 H HA -0.226 4.330 4.556 0.000 0.000 0.297 65 H C 2.008 177.370 175.328 0.057 0.000 1.097 65 H CA 2.079 58.124 56.048 -0.005 0.000 1.285 65 H CB -0.539 29.232 29.762 0.015 0.000 1.368 65 H HN 0.352 nan 8.280 nan 0.000 0.495 66 Y N 1.481 121.889 120.300 0.179 0.000 2.315 66 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 66 Y C 2.681 178.587 175.900 0.010 0.000 1.154 66 Y CA 1.956 60.129 58.100 0.120 0.000 1.229 66 Y CB -0.104 38.414 38.460 0.097 0.000 0.980 66 Y HN 0.377 nan 8.280 nan 0.000 0.540 67 E N 0.173 120.431 120.200 0.098 0.000 2.008 67 E HA -0.180 4.170 4.350 0.000 0.000 0.191 67 E C 2.035 178.563 176.600 -0.120 0.000 0.986 67 E CA 1.032 57.439 56.400 0.011 0.000 0.807 67 E CB -0.066 29.666 29.700 0.052 0.000 0.766 67 E HN 0.396 nan 8.360 nan 0.000 0.450 68 K N 0.275 120.590 120.400 -0.141 0.000 2.228 68 K HA -0.172 4.148 4.320 0.000 0.000 0.205 68 K C 2.003 178.464 176.600 -0.233 0.000 1.045 68 K CA 0.978 57.157 56.287 -0.182 0.000 0.931 68 K CB -0.010 32.363 32.500 -0.213 0.000 0.727 68 K HN 0.309 nan 8.250 nan 0.000 0.458 69 I N 0.571 120.957 120.570 -0.308 0.000 2.556 69 I HA -0.097 4.073 4.170 0.000 0.000 0.251 69 I C 1.900 177.859 176.117 -0.264 0.000 1.105 69 I CA 0.943 62.073 61.300 -0.284 0.000 1.436 69 I CB -0.510 37.319 38.000 -0.286 0.000 1.139 69 I HN 0.083 nan 8.210 nan 0.000 0.438 70 E N 0.602 120.573 120.200 -0.381 0.000 2.371 70 E HA 0.051 4.401 4.350 0.000 0.000 0.194 70 E C 1.785 178.272 176.600 -0.188 0.000 1.012 70 E CA 0.858 57.046 56.400 -0.354 0.000 0.860 70 E CB 0.196 29.498 29.700 -0.664 0.000 0.811 70 E HN 0.558 nan 8.360 nan 0.000 0.502 71 G N 0.767 109.475 108.800 -0.154 0.000 2.299 71 G HA2 -0.312 3.648 3.960 0.000 0.000 0.237 71 G HA3 -0.312 3.648 3.960 0.000 0.000 0.237 71 G C 0.624 175.498 174.900 -0.043 0.000 1.027 71 G CA 0.576 45.626 45.100 -0.084 0.000 0.619 71 G HN 0.359 nan 8.290 nan 0.000 0.513 72 V N -1.542 118.356 119.914 -0.027 0.000 3.177 72 V HA 0.999 5.119 4.120 0.000 0.000 0.319 72 V C -2.409 173.750 176.094 0.109 0.000 1.125 72 V CA -1.635 60.687 62.300 0.036 0.000 1.029 72 V CB 2.266 34.121 31.823 0.053 0.000 1.119 72 V HN 0.268 nan 8.190 nan 0.000 0.452 73 P HA 0.482 nan 4.420 nan 0.000 0.286 73 P C -0.844 176.576 177.300 0.201 0.000 1.292 73 P CA -0.851 62.357 63.100 0.180 0.000 0.842 73 P CB 1.726 33.493 31.700 0.111 0.000 1.207 74 L N 0.130 121.417 121.223 0.107 0.000 2.436 74 L HA 0.215 4.555 4.340 0.000 0.000 0.265 74 L C 1.196 178.071 176.870 0.008 0.000 1.168 74 L CA -0.144 54.657 54.840 -0.064 0.000 0.815 74 L CB 0.301 42.196 42.059 -0.273 0.000 1.109 74 L HN 0.393 nan 8.230 nan 0.000 0.462 75 T N 0.878 115.429 114.554 -0.005 0.000 2.724 75 T HA -0.091 4.259 4.350 0.000 0.000 0.324 75 T C 0.740 175.498 174.700 0.096 0.000 1.071 75 T CA -0.032 62.097 62.100 0.049 0.000 1.061 75 T CB 0.390 69.274 68.868 0.028 0.000 0.990 75 T HN 0.438 nan 8.240 nan 0.000 0.543 76 F N 1.023 120.975 119.950 0.004 0.000 2.128 76 F HA -0.008 4.519 4.527 0.000 0.000 0.295 76 F C 1.873 177.696 175.800 0.037 0.000 1.100 76 F CA 1.346 59.367 58.000 0.034 0.000 1.260 76 F CB -0.528 38.486 39.000 0.023 0.000 1.009 76 F HN 0.556 nan 8.300 nan 0.000 0.476 77 D N -0.069 120.355 120.400 0.040 0.000 2.311 77 D HA -0.089 4.551 4.640 0.000 0.000 0.212 77 D C 2.302 178.542 176.300 -0.099 0.000 0.972 77 D CA 1.262 55.228 54.000 -0.057 0.000 0.887 77 D CB -0.515 40.291 40.800 0.010 0.000 0.915 77 D HN 0.470 nan 8.370 nan 0.000 0.497 78 G N 0.546 109.292 108.800 -0.089 0.000 2.473 78 G HA2 -0.179 3.781 3.960 0.000 0.000 0.212 78 G HA3 -0.179 3.781 3.960 0.000 0.000 0.212 78 G C 1.391 176.238 174.900 -0.089 0.000 1.211 78 G CA 0.117 45.155 45.100 -0.103 0.000 0.813 78 G HN 0.162 nan 8.290 nan 0.000 0.541 79 K N 0.873 121.224 120.400 -0.081 0.000 2.144 79 K HA -0.178 4.142 4.320 0.000 0.000 0.209 79 K C 2.762 179.446 176.600 0.140 0.000 1.047 79 K CA 1.389 57.716 56.287 0.066 0.000 0.927 79 K CB -0.262 32.270 32.500 0.052 0.000 0.716 79 K HN 0.288 nan 8.250 nan 0.000 0.454 80 A N 1.767 124.500 122.820 -0.145 0.000 1.840 80 A HA -0.179 4.141 4.320 0.000 0.000 0.214 80 A C 2.065 179.646 177.584 -0.005 0.000 1.198 80 A CA 1.412 53.384 52.037 -0.108 0.000 0.608 80 A CB -0.657 18.186 19.000 -0.261 0.000 0.839 80 A HN 0.258 nan 8.150 nan 0.000 0.443 81 N N -0.339 118.337 118.700 -0.040 0.000 2.192 81 N HA -0.177 4.563 4.740 0.000 0.000 0.188 81 N C 1.886 177.395 175.510 -0.003 0.000 1.013 81 N CA 1.085 54.122 53.050 -0.021 0.000 0.863 81 N CB -0.285 38.176 38.487 -0.043 0.000 0.990 81 N HN 0.301 nan 8.380 nan 0.000 0.430 82 R N 0.772 121.286 120.500 0.023 0.000 2.057 82 R HA -0.012 4.328 4.340 0.000 0.000 0.229 82 R C 2.254 178.559 176.300 0.008 0.000 1.136 82 R CA 0.220 56.359 56.100 0.064 0.000 0.952 82 R CB -1.176 29.227 30.300 0.173 0.000 0.848 82 R HN 0.317 nan 8.270 nan 0.000 0.430 83 L N 0.733 121.892 121.223 -0.106 0.000 2.043 83 L HA -0.241 4.099 4.340 0.000 0.000 0.212 83 L C 2.279 178.891 176.870 -0.430 0.000 1.075 83 L CA 1.899 56.397 54.840 -0.570 0.000 0.752 83 L CB -0.522 40.924 42.059 -1.020 0.000 0.891 83 L HN 0.179 nan 8.230 nan 0.000 0.432 84 A N -1.410 121.294 122.820 -0.193 0.000 1.877 84 A HA -0.246 4.074 4.320 0.000 0.000 0.216 84 A C 2.442 179.986 177.584 -0.067 0.000 1.186 84 A CA 2.027 54.040 52.037 -0.040 0.000 0.620 84 A CB -0.837 18.260 19.000 0.161 0.000 0.822 84 A HN 0.474 nan 8.150 nan 0.000 0.443 85 S N -1.020 114.651 115.700 -0.049 0.000 2.383 85 S HA -0.156 4.314 4.470 0.000 0.000 0.229 85 S C 2.035 176.604 174.600 -0.052 0.000 1.030 85 S CA 1.760 59.938 58.200 -0.036 0.000 1.002 85 S CB -0.405 62.785 63.200 -0.016 0.000 0.829 85 S HN 0.560 nan 8.310 nan 0.000 0.467 86 M N -0.085 119.467 119.600 -0.080 0.000 2.229 86 M HA -0.054 4.426 4.480 0.000 0.000 0.264 86 M C 1.988 178.224 176.300 -0.106 0.000 1.063 86 M CA 0.903 56.155 55.300 -0.080 0.000 1.114 86 M CB -0.243 32.307 32.600 -0.082 0.000 1.387 86 M HN 0.202 nan 8.290 nan 0.000 0.420 87 V N 0.022 119.843 119.914 -0.154 0.000 2.255 87 V HA -0.249 3.871 4.120 0.000 0.000 0.243 87 V C 2.297 178.355 176.094 -0.061 0.000 1.038 87 V CA 1.859 64.081 62.300 -0.131 0.000 1.008 87 V CB -0.652 31.066 31.823 -0.176 0.000 0.645 87 V HN 0.456 nan 8.190 nan 0.000 0.449 88 R N 0.326 120.801 120.500 -0.041 0.000 2.185 88 R HA -0.183 4.157 4.340 0.000 0.000 0.247 88 R C 2.050 178.336 176.300 -0.023 0.000 1.159 88 R CA 1.727 57.815 56.100 -0.019 0.000 0.988 88 R CB -0.622 29.669 30.300 -0.015 0.000 0.871 88 R HN 0.568 nan 8.270 nan 0.000 0.458 89 G N -0.649 108.131 108.800 -0.033 0.000 2.572 89 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 89 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 89 G C 1.132 176.016 174.900 -0.027 0.000 1.133 89 G CA 0.493 45.576 45.100 -0.029 0.000 0.791 89 G HN 0.393 nan 8.290 nan 0.000 0.538 90 N N 0.092 118.774 118.700 -0.029 0.000 2.392 90 N HA 0.054 4.794 4.740 0.000 0.000 0.177 90 N C 1.992 177.493 175.510 -0.016 0.000 1.066 90 N CA -0.210 52.826 53.050 -0.024 0.000 0.895 90 N CB -0.145 38.323 38.487 -0.031 0.000 0.988 90 N HN 0.080 nan 8.380 nan 0.000 0.457 91 L N 0.396 121.612 121.223 -0.013 0.000 2.151 91 L HA -0.208 4.132 4.340 0.000 0.000 0.219 91 L C 1.720 178.587 176.870 -0.004 0.000 1.083 91 L CA 2.371 57.209 54.840 -0.004 0.000 0.782 91 L CB -1.510 40.548 42.059 -0.002 0.000 0.891 91 L HN 0.365 nan 8.230 nan 0.000 0.439 92 G N -0.919 107.876 108.800 -0.008 0.000 2.459 92 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 92 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 92 G C 1.641 176.537 174.900 -0.006 0.000 1.183 92 G CA 1.141 46.236 45.100 -0.008 0.000 0.776 92 G HN 0.630 nan 8.290 nan 0.000 0.552 93 A N 0.855 123.671 122.820 -0.008 0.000 2.067 93 A HA 0.364 4.684 4.320 0.000 0.000 0.219 93 A C 2.730 180.312 177.584 -0.003 0.000 1.158 93 A CA 1.946 53.979 52.037 -0.006 0.000 0.661 93 A CB -0.565 18.431 19.000 -0.008 0.000 0.801 93 A HN 0.741 nan 8.150 nan 0.000 0.452 94 A N 0.005 122.823 122.820 -0.003 0.000 1.851 94 A HA -0.162 4.158 4.320 0.000 0.000 0.216 94 A C 2.104 179.690 177.584 0.003 0.000 1.195 94 A CA 1.795 53.833 52.037 0.001 0.000 0.622 94 A CB -0.605 18.398 19.000 0.004 0.000 0.831 94 A HN 0.490 nan 8.150 nan 0.000 0.444 95 M N -0.561 119.041 119.600 0.003 0.000 2.706 95 M HA -0.116 4.364 4.480 0.000 0.000 0.251 95 M C 1.211 177.512 176.300 0.001 0.000 1.070 95 M CA 0.884 56.186 55.300 0.003 0.000 1.073 95 M CB -0.113 32.488 32.600 0.002 0.000 1.449 95 M HN 0.467 nan 8.290 nan 0.000 0.531 96 Q N -0.992 118.808 119.800 0.001 0.000 2.175 96 Q HA 0.205 4.545 4.340 0.000 0.000 0.225 96 Q C 1.106 177.107 176.000 0.001 0.000 0.837 96 Q CA 0.257 56.060 55.803 0.000 0.000 1.032 96 Q CB 0.994 29.731 28.738 -0.001 0.000 1.137 96 Q HN 0.663 nan 8.270 nan 0.000 0.483 97 G N 0.890 109.691 108.800 0.002 0.000 2.420 97 G HA2 -0.297 3.663 3.960 0.000 0.000 0.221 97 G HA3 -0.297 3.663 3.960 0.000 0.000 0.221 97 G C 0.502 175.404 174.900 0.003 0.000 1.117 97 G CA -0.203 44.899 45.100 0.003 0.000 0.657 97 G HN 0.348 nan 8.290 nan 0.000 0.512 98 L N 2.365 123.589 121.223 0.002 0.000 2.974 98 L HA 0.508 4.848 4.340 0.000 0.000 0.250 98 L C 1.476 178.346 176.870 0.000 0.000 1.376 98 L CA 0.202 55.043 54.840 0.001 0.000 1.170 98 L CB -0.810 41.249 42.059 -0.001 0.000 1.577 98 L HN 0.589 nan 8.230 nan 0.000 0.429 99 A N 0.732 123.553 122.820 0.003 0.000 2.287 99 A HA 0.739 5.059 4.320 0.000 0.000 0.273 99 A C -0.052 177.533 177.584 0.003 0.000 1.091 99 A CA -0.322 51.717 52.037 0.003 0.000 0.817 99 A CB 1.155 20.159 19.000 0.008 0.000 1.069 99 A HN 0.210 nan 8.150 nan 0.000 0.492 100 V N -2.180 117.734 119.914 0.000 0.000 3.048 100 V HA 0.774 4.894 4.120 0.000 0.000 0.303 100 V C -1.025 175.067 176.094 -0.002 0.000 1.214 100 V CA -0.744 61.555 62.300 -0.002 0.000 0.984 100 V CB 1.175 32.988 31.823 -0.016 0.000 1.054 100 V HN 0.934 nan 8.190 nan 0.000 0.430 101 V N 3.473 123.394 119.914 0.012 0.000 2.733 101 V HA 0.701 4.821 4.120 0.000 0.000 0.306 101 V C -2.535 173.582 176.094 0.039 0.000 1.084 101 V CA -1.010 61.310 62.300 0.034 0.000 0.905 101 V CB 2.502 34.374 31.823 0.082 0.000 1.010 101 V HN 0.965 nan 8.190 nan 0.000 0.424 102 P HA 0.602 nan 4.420 nan 0.000 0.286 102 P C -1.470 175.949 177.300 0.198 0.000 1.292 102 P CA -0.800 62.314 63.100 0.024 0.000 0.842 102 P CB 2.769 34.359 31.700 -0.182 0.000 1.207 103 L N 1.174 122.509 121.223 0.186 0.000 2.404 103 L HA 0.399 4.739 4.340 0.000 0.000 0.272 103 L C -1.031 175.979 176.870 0.232 0.000 0.980 103 L CA -1.084 53.905 54.840 0.247 0.000 0.836 103 L CB 1.636 43.824 42.059 0.215 0.000 1.238 103 L HN 0.241 nan 8.230 nan 0.000 0.408 104 L N 6.488 127.884 121.223 0.288 0.000 2.307 104 L HA 0.723 5.063 4.340 0.000 0.000 0.284 104 L C -0.613 176.462 176.870 0.342 0.000 1.023 104 L CA -0.266 54.748 54.840 0.289 0.000 0.810 104 L CB 1.799 44.026 42.059 0.281 0.000 1.231 104 L HN 0.346 nan 8.230 nan 0.000 0.423 105 V N 1.702 121.830 119.914 0.358 0.000 3.040 105 V HA 1.123 5.243 4.120 0.000 0.000 0.312 105 V C -0.230 176.069 176.094 0.341 0.000 1.115 105 V CA 0.024 62.512 62.300 0.313 0.000 0.998 105 V CB 1.294 33.230 31.823 0.187 0.000 1.042 105 V HN 1.097 nan 8.190 nan 0.000 0.433 106 G N 0.481 109.323 108.800 0.070 0.000 2.411 106 G HA2 0.427 4.387 3.960 0.000 0.000 0.295 106 G HA3 0.427 4.387 3.960 0.000 0.000 0.295 106 G C -2.451 172.298 174.900 -0.251 0.000 1.542 106 G CA -0.701 44.386 45.100 -0.022 0.000 0.814 106 G HN 1.272 nan 8.290 nan 0.000 0.557 107 Y N 1.632 121.853 120.300 -0.131 0.000 2.477 107 Y HA 0.444 4.994 4.550 0.000 0.000 0.349 107 Y C 0.328 176.148 175.900 -0.134 0.000 0.977 107 Y CA -0.825 57.213 58.100 -0.103 0.000 1.214 107 Y CB 1.289 39.806 38.460 0.096 0.000 1.124 107 Y HN 0.451 nan 8.280 nan 0.000 0.521 108 D N 5.983 126.049 120.400 -0.557 0.000 2.441 108 D HA -0.008 4.632 4.640 0.000 0.000 0.243 108 D C 0.619 176.706 176.300 -0.356 0.000 1.257 108 D CA 0.196 53.957 54.000 -0.398 0.000 1.027 108 D CB 0.227 40.805 40.800 -0.370 0.000 1.084 108 D HN 0.595 nan 8.370 nan 0.000 0.514 109 L N 2.416 123.519 121.223 -0.201 0.000 2.661 109 L HA -0.097 4.243 4.340 0.000 0.000 0.236 109 L C 0.896 177.692 176.870 -0.123 0.000 1.176 109 L CA 1.351 56.097 54.840 -0.156 0.000 0.836 109 L CB -0.476 41.474 42.059 -0.182 0.000 0.960 109 L HN 0.326 nan 8.230 nan 0.000 0.455 110 D N -1.560 118.768 120.400 -0.120 0.000 2.535 110 D HA 0.282 4.922 4.640 0.000 0.000 0.229 110 D C 0.611 176.857 176.300 -0.089 0.000 1.238 110 D CA 0.053 54.007 54.000 -0.076 0.000 0.824 110 D CB 0.461 41.241 40.800 -0.033 0.000 1.045 110 D HN 0.178 nan 8.370 nan 0.000 0.500 111 A N 0.376 123.107 122.820 -0.150 0.000 2.363 111 A HA 0.476 4.796 4.320 0.000 0.000 0.270 111 A C 1.478 178.998 177.584 -0.106 0.000 1.121 111 A CA 0.280 52.232 52.037 -0.142 0.000 0.800 111 A CB 0.114 18.981 19.000 -0.223 0.000 1.052 111 A HN 0.257 nan 8.150 nan 0.000 0.493 112 D N 1.583 121.941 120.400 -0.071 0.000 2.108 112 D HA 0.066 4.706 4.640 0.000 0.000 0.190 112 D C 0.903 177.177 176.300 -0.044 0.000 0.995 112 D CA 1.800 55.773 54.000 -0.047 0.000 0.834 112 D CB -0.988 39.792 40.800 -0.033 0.000 0.967 112 D HN 1.026 nan 8.370 nan 0.000 0.446 113 D N -0.364 120.008 120.400 -0.047 0.000 2.453 113 D HA 0.512 5.152 4.640 0.000 0.000 0.223 113 D C 0.958 177.229 176.300 -0.048 0.000 1.183 113 D CA 0.674 54.654 54.000 -0.034 0.000 0.933 113 D CB -0.725 40.061 40.800 -0.023 0.000 1.038 113 D HN 0.718 nan 8.370 nan 0.000 0.513 114 E N -0.085 120.097 120.200 -0.030 0.000 2.526 114 E HA 0.123 4.473 4.350 0.000 0.000 0.206 114 E C 2.089 178.719 176.600 0.051 0.000 1.139 114 E CA 1.375 57.770 56.400 -0.010 0.000 0.913 114 E CB -1.138 28.613 29.700 0.086 0.000 0.868 114 E HN 0.839 nan 8.360 nan 0.000 0.564 115 S N -0.303 115.409 115.700 0.020 0.000 2.387 115 S HA 0.306 4.776 4.470 0.000 0.000 0.221 115 S C 2.209 176.820 174.600 0.017 0.000 1.041 115 S CA 1.175 59.398 58.200 0.039 0.000 0.959 115 S CB -0.007 63.210 63.200 0.028 0.000 0.843 115 S HN 0.798 nan 8.310 nan 0.000 0.488 116 R N 0.993 121.478 120.500 -0.024 0.000 2.702 116 R HA 0.785 5.125 4.340 0.000 0.000 0.314 116 R C 1.391 177.620 176.300 -0.118 0.000 1.152 116 R CA 0.595 56.666 56.100 -0.048 0.000 1.097 116 R CB -1.436 28.843 30.300 -0.035 0.000 1.343 116 R HN 0.671 nan 8.270 nan 0.000 0.575 117 A N -0.081 122.635 122.820 -0.173 0.000 2.209 117 A HA 0.293 4.613 4.320 0.000 0.000 0.212 117 A C 1.477 178.822 177.584 -0.399 0.000 1.158 117 A CA 0.717 52.515 52.037 -0.399 0.000 0.742 117 A CB -0.212 18.306 19.000 -0.804 0.000 0.790 117 A HN 0.706 nan 8.150 nan 0.000 0.472 118 G N -0.298 108.377 108.800 -0.209 0.000 2.415 118 G HA2 0.528 4.488 3.960 0.000 0.000 0.269 118 G HA3 0.528 4.488 3.960 0.000 0.000 0.269 118 G C -0.143 174.636 174.900 -0.201 0.000 1.209 118 G CA -0.562 44.426 45.100 -0.186 0.000 0.835 118 G HN 0.446 nan 8.290 nan 0.000 0.534 119 R N 0.398 120.754 120.500 -0.240 0.000 2.808 119 R HA 0.576 4.916 4.340 0.000 0.000 0.272 119 R C -1.112 175.185 176.300 -0.004 0.000 0.995 119 R CA -0.830 55.174 56.100 -0.160 0.000 0.917 119 R CB 2.507 32.639 30.300 -0.281 0.000 1.217 119 R HN 0.420 nan 8.270 nan 0.000 0.471 120 I N 1.806 122.418 120.570 0.070 0.000 2.478 120 I HA 0.346 4.516 4.170 0.000 0.000 0.287 120 I C -0.929 175.237 176.117 0.083 0.000 1.042 120 I CA -0.956 60.411 61.300 0.112 0.000 1.067 120 I CB 2.265 40.306 38.000 0.069 0.000 1.233 120 I HN 0.176 nan 8.210 nan 0.000 0.431 121 V N 4.740 124.726 119.914 0.120 0.000 2.555 121 V HA 0.549 4.669 4.120 0.000 0.000 0.302 121 V C 0.071 176.109 176.094 -0.093 0.000 1.038 121 V CA -0.487 61.789 62.300 -0.039 0.000 0.887 121 V CB 1.996 33.774 31.823 -0.075 0.000 0.991 121 V HN 0.856 nan 8.190 nan 0.000 0.434 122 S N 3.747 119.305 115.700 -0.236 0.000 2.621 122 S HA 0.860 5.330 4.470 0.000 0.000 0.302 122 S C -1.299 173.146 174.600 -0.257 0.000 1.093 122 S CA -0.668 57.471 58.200 -0.100 0.000 1.017 122 S CB 1.645 64.744 63.200 -0.168 0.000 1.077 122 S HN 0.449 nan 8.310 nan 0.000 0.517 123 Y N -0.187 120.207 120.300 0.157 0.000 2.570 123 Y HA 0.533 5.083 4.550 0.000 0.000 0.345 123 Y C 0.477 176.490 175.900 0.189 0.000 1.014 123 Y CA -0.908 57.294 58.100 0.170 0.000 1.063 123 Y CB 1.228 39.714 38.460 0.044 0.000 1.272 123 Y HN 0.642 nan 8.280 nan 0.000 0.477 124 D N -0.604 120.033 120.400 0.394 0.000 2.376 124 D HA 0.304 4.944 4.640 0.000 0.000 0.281 124 D C 0.638 177.043 176.300 0.176 0.000 1.215 124 D CA 0.162 54.324 54.000 0.270 0.000 1.062 124 D CB 0.761 41.720 40.800 0.266 0.000 1.124 124 D HN 0.273 nan 8.370 nan 0.000 0.550 125 V N -0.530 119.453 119.914 0.114 0.000 3.473 125 V HA 0.010 4.130 4.120 0.000 0.000 0.253 125 V C 1.671 177.796 176.094 0.052 0.000 1.340 125 V CA 0.381 62.722 62.300 0.068 0.000 1.103 125 V CB 0.553 32.404 31.823 0.047 0.000 0.881 125 V HN 0.440 nan 8.190 nan 0.000 0.451 126 V N -0.262 119.689 119.914 0.062 0.000 3.630 126 V HA 0.546 4.666 4.120 0.000 0.000 0.273 126 V C 1.218 177.337 176.094 0.041 0.000 1.248 126 V CA 0.888 63.213 62.300 0.042 0.000 1.170 126 V CB -0.636 31.212 31.823 0.041 0.000 0.899 126 V HN 0.887 nan 8.190 nan 0.000 0.457 127 G N -0.538 108.302 108.800 0.067 0.000 2.204 127 G HA2 -0.076 3.884 3.960 0.000 0.000 0.244 127 G HA3 -0.076 3.884 3.960 0.000 0.000 0.244 127 G C 0.415 175.360 174.900 0.076 0.000 1.062 127 G CA -0.078 45.067 45.100 0.074 0.000 0.798 127 G HN 1.456 nan 8.290 nan 0.000 0.496 128 G N -0.989 107.860 108.800 0.082 0.000 2.476 128 G HA2 0.841 4.801 3.960 0.000 0.000 0.269 128 G HA3 0.841 4.801 3.960 0.000 0.000 0.269 128 G C -0.023 174.669 174.900 -0.347 0.000 1.195 128 G CA 0.581 45.587 45.100 -0.155 0.000 0.843 128 G HN 1.488 nan 8.290 nan 0.000 0.545 129 R N 0.460 120.537 120.500 -0.706 0.000 2.437 129 R HA 0.698 5.038 4.340 0.000 0.000 0.310 129 R C -1.445 174.306 176.300 -0.914 0.000 0.955 129 R CA -0.771 54.881 56.100 -0.748 0.000 0.851 129 R CB 0.609 30.659 30.300 -0.416 0.000 1.161 129 R HN 0.705 nan 8.270 nan 0.000 0.446 130 Y N 0.526 120.579 120.300 -0.411 0.000 2.442 130 Y HA 0.429 4.979 4.550 0.000 0.000 0.344 130 Y C 0.289 176.035 175.900 -0.257 0.000 0.976 130 Y CA -1.131 56.806 58.100 -0.273 0.000 1.040 130 Y CB 2.455 40.770 38.460 -0.242 0.000 1.228 130 Y HN 0.560 nan 8.280 nan 0.000 0.451 131 E N 1.752 121.938 120.200 -0.022 0.000 2.283 131 E HA 0.214 4.564 4.350 0.000 0.000 0.278 131 E C 0.781 177.331 176.600 -0.083 0.000 1.027 131 E CA 0.447 56.820 56.400 -0.045 0.000 0.843 131 E CB 1.567 31.253 29.700 -0.022 0.000 1.062 131 E HN 0.994 nan 8.360 nan 0.000 0.401 132 E N 3.495 123.635 120.200 -0.100 0.000 2.000 132 E HA -0.208 4.142 4.350 0.000 0.000 0.199 132 E C 0.763 177.303 176.600 -0.099 0.000 1.011 132 E CA 1.722 58.036 56.400 -0.144 0.000 0.836 132 E CB -0.537 29.115 29.700 -0.081 0.000 0.778 132 E HN 0.656 nan 8.360 nan 0.000 0.462 133 R N -1.960 118.509 120.500 -0.052 0.000 3.525 133 R HA -0.125 4.215 4.340 0.000 0.000 0.276 133 R C 0.440 176.723 176.300 -0.029 0.000 1.116 133 R CA 0.424 56.505 56.100 -0.033 0.000 0.745 133 R CB -2.231 28.051 30.300 -0.031 0.000 1.185 133 R HN 1.062 nan 8.270 nan 0.000 0.454 134 A N -1.621 121.182 122.820 -0.027 0.000 2.446 134 A HA 0.485 4.805 4.320 0.000 0.000 0.218 134 A C 1.193 178.824 177.584 0.078 0.000 1.200 134 A CA 0.700 52.730 52.037 -0.011 0.000 1.259 134 A CB 0.339 19.267 19.000 -0.121 0.000 1.136 134 A HN 0.835 nan 8.150 nan 0.000 0.450 135 G N -0.465 108.396 108.800 0.102 0.000 2.343 135 G HA2 -0.321 3.639 3.960 0.000 0.000 0.264 135 G HA3 -0.321 3.639 3.960 0.000 0.000 0.264 135 G C 0.225 175.312 174.900 0.310 0.000 0.989 135 G CA 1.672 46.890 45.100 0.196 0.000 0.627 135 G HN 2.249 nan 8.290 nan 0.000 0.549 136 Y N -3.274 117.084 120.300 0.097 0.000 2.638 136 Y HA 0.826 5.376 4.550 0.000 0.000 0.335 136 Y C -0.594 175.428 175.900 0.204 0.000 1.155 136 Y CA -1.077 57.100 58.100 0.128 0.000 1.046 136 Y CB 1.042 39.563 38.460 0.101 0.000 1.303 136 Y HN 0.543 nan 8.280 nan 0.000 0.460 137 H N 0.548 119.680 119.070 0.103 0.000 2.935 137 H HA 0.817 5.373 4.556 0.000 0.000 0.297 137 H C -1.864 173.524 175.328 0.100 0.000 1.423 137 H CA -0.056 55.995 56.048 0.005 0.000 1.161 137 H CB 1.829 31.573 29.762 -0.031 0.000 1.841 137 H HN 1.258 nan 8.280 nan 0.000 0.506 138 A N 0.904 123.521 122.820 -0.338 0.000 2.610 138 A HA 0.702 5.022 4.320 0.000 0.000 0.291 138 A C -1.448 176.022 177.584 -0.190 0.000 1.086 138 A CA -0.059 51.898 52.037 -0.132 0.000 0.677 138 A CB 0.989 19.957 19.000 -0.054 0.000 1.278 138 A HN 1.314 nan 8.150 nan 0.000 0.414 139 V N -1.790 118.104 119.914 -0.033 0.000 3.012 139 V HA 1.015 5.135 4.120 0.000 0.000 0.307 139 V C 0.000 176.101 176.094 0.011 0.000 1.166 139 V CA 0.324 62.623 62.300 -0.002 0.000 0.974 139 V CB 1.004 32.870 31.823 0.071 0.000 1.040 139 V HN 2.940 nan 8.190 nan 0.000 0.428 140 G N 2.612 111.416 108.800 0.006 0.000 2.343 140 G HA2 0.260 4.220 3.960 0.000 0.000 0.465 140 G HA3 0.260 4.220 3.960 0.000 0.000 0.465 140 G C 0.369 175.268 174.900 -0.001 0.000 1.282 140 G CA 0.346 45.452 45.100 0.009 0.000 0.996 140 G HN 1.973 nan 8.290 nan 0.000 0.521 141 S N -0.652 115.048 115.700 0.000 0.000 2.353 141 S HA 0.053 4.523 4.470 0.000 0.000 0.222 141 S C 2.251 176.847 174.600 -0.006 0.000 1.035 141 S CA 2.199 60.397 58.200 -0.003 0.000 1.025 141 S CB -0.461 62.737 63.200 -0.003 0.000 0.902 141 S HN 2.031 nan 8.310 nan 0.000 0.440 142 G N 1.326 110.122 108.800 -0.006 0.000 3.327 142 G HA2 0.232 4.192 3.960 0.000 0.000 0.240 142 G HA3 0.232 4.192 3.960 0.000 0.000 0.240 142 G C 1.253 176.151 174.900 -0.005 0.000 1.222 142 G CA 0.412 45.509 45.100 -0.005 0.000 0.871 142 G HN 0.622 nan 8.290 nan 0.000 0.525 143 S N 0.321 116.012 115.700 -0.015 0.000 2.382 143 S HA -0.073 4.397 4.470 0.000 0.000 0.228 143 S C 2.237 176.817 174.600 -0.032 0.000 1.027 143 S CA 0.626 58.806 58.200 -0.033 0.000 0.991 143 S CB -0.334 62.827 63.200 -0.064 0.000 0.823 143 S HN 0.281 nan 8.310 nan 0.000 0.469 144 L N 1.396 122.605 121.223 -0.024 0.000 2.083 144 L HA -0.063 4.277 4.340 0.000 0.000 0.209 144 L C 3.186 180.059 176.870 0.006 0.000 1.083 144 L CA 1.198 56.029 54.840 -0.014 0.000 0.752 144 L CB -0.889 41.164 42.059 -0.010 0.000 0.899 144 L HN 0.496 nan 8.230 nan 0.000 0.433 145 A N 0.099 122.924 122.820 0.008 0.000 1.832 145 A HA -0.157 4.163 4.320 0.000 0.000 0.214 145 A C 2.566 180.168 177.584 0.030 0.000 1.200 145 A CA 1.718 53.766 52.037 0.018 0.000 0.610 145 A CB -1.017 17.993 19.000 0.016 0.000 0.842 145 A HN 0.357 nan 8.150 nan 0.000 0.444 146 A N -0.426 122.412 122.820 0.030 0.000 1.884 146 A HA -0.131 4.189 4.320 0.000 0.000 0.219 146 A C 2.418 180.046 177.584 0.074 0.000 1.197 146 A CA 3.674 55.737 52.037 0.044 0.000 0.637 146 A CB -1.262 17.762 19.000 0.041 0.000 0.827 146 A HN 0.892 nan 8.150 nan 0.000 0.450 147 K N -0.600 119.849 120.400 0.083 0.000 2.113 147 K HA -0.154 4.166 4.320 0.000 0.000 0.208 147 K C 2.223 178.947 176.600 0.207 0.000 1.047 147 K CA 2.365 58.759 56.287 0.177 0.000 0.928 147 K CB -1.221 31.313 32.500 0.057 0.000 0.716 147 K HN 0.545 nan 8.250 nan 0.000 0.446 148 S N -0.157 115.603 115.700 0.101 0.000 2.377 148 S HA 0.164 4.634 4.470 0.000 0.000 0.223 148 S C 2.582 177.209 174.600 0.044 0.000 1.030 148 S CA 0.748 58.994 58.200 0.076 0.000 0.970 148 S CB -0.230 62.997 63.200 0.045 0.000 0.830 148 S HN 0.794 nan 8.310 nan 0.000 0.473 149 A N 1.850 124.687 122.820 0.027 0.000 1.908 149 A HA -0.061 4.259 4.320 0.000 0.000 0.218 149 A C 1.885 179.434 177.584 -0.059 0.000 1.181 149 A CA 1.236 53.271 52.037 -0.003 0.000 0.627 149 A CB -0.638 18.368 19.000 0.010 0.000 0.818 149 A HN 0.374 nan 8.150 nan 0.000 0.445 150 L N -0.226 120.934 121.223 -0.106 0.000 2.201 150 L HA -0.047 4.293 4.340 0.000 0.000 0.212 150 L C 2.164 178.779 176.870 -0.424 0.000 1.105 150 L CA 1.806 56.427 54.840 -0.365 0.000 0.775 150 L CB -1.262 40.394 42.059 -0.671 0.000 0.913 150 L HN 0.472 nan 8.230 nan 0.000 0.440 151 K N -0.530 119.801 120.400 -0.115 0.000 2.442 151 K HA -0.175 4.146 4.320 0.000 0.000 0.199 151 K C 1.525 178.114 176.600 -0.017 0.000 1.044 151 K CA 0.889 57.204 56.287 0.046 0.000 0.941 151 K CB 0.336 32.921 32.500 0.142 0.000 0.759 151 K HN 0.174 nan 8.250 nan 0.000 0.472 152 K N -0.071 120.292 120.400 -0.061 0.000 2.363 152 K HA 0.088 4.408 4.320 0.000 0.000 0.215 152 K C 1.725 178.284 176.600 -0.069 0.000 1.179 152 K CA 0.528 56.789 56.287 -0.044 0.000 0.856 152 K CB -0.361 32.123 32.500 -0.025 0.000 1.371 152 K HN 0.204 nan 8.250 nan 0.000 0.455 153 I N -1.244 119.273 120.570 -0.087 0.000 3.555 153 I HA 0.077 4.247 4.170 0.000 0.000 0.304 153 I C 0.049 176.099 176.117 -0.112 0.000 1.246 153 I CA -0.014 61.236 61.300 -0.084 0.000 1.220 153 I CB -1.030 36.929 38.000 -0.069 0.000 1.001 153 I HN -0.061 nan 8.210 nan 0.000 0.513 154 Y N 0.893 121.100 120.300 -0.155 0.000 2.442 154 Y HA 0.737 5.287 4.550 0.000 0.000 0.344 154 Y C -0.327 175.521 175.900 -0.087 0.000 0.976 154 Y CA -0.866 57.137 58.100 -0.162 0.000 1.040 154 Y CB 1.236 39.488 38.460 -0.346 0.000 1.228 154 Y HN 0.383 nan 8.280 nan 0.000 0.451 155 S N 3.368 119.048 115.700 -0.033 0.000 2.541 155 S HA 0.773 5.243 4.470 0.000 0.000 0.280 155 S C -2.986 171.638 174.600 0.040 0.000 1.112 155 S CA -1.410 56.795 58.200 0.007 0.000 0.925 155 S CB 1.693 64.894 63.200 0.003 0.000 1.067 155 S HN 0.671 nan 8.310 nan 0.000 0.479 156 P HA 0.054 nan 4.420 nan 0.000 0.282 156 P C 0.237 177.588 177.300 0.085 0.000 1.522 156 P CA 1.091 64.239 63.100 0.079 0.000 1.163 156 P CB -0.562 31.177 31.700 0.065 0.000 1.149 157 D N -0.840 119.614 120.400 0.090 0.000 5.247 157 D HA 0.232 4.872 4.640 0.000 0.000 0.184 157 D C 0.428 176.783 176.300 0.091 0.000 1.197 157 D CA 1.103 55.164 54.000 0.102 0.000 0.747 157 D CB -0.968 39.876 40.800 0.075 0.000 1.304 157 D HN 0.527 nan 8.370 nan 0.000 0.732 158 S N 0.558 116.329 115.700 0.119 0.000 2.671 158 S HA 0.575 5.045 4.470 0.000 0.000 0.277 158 S C -0.954 173.638 174.600 -0.014 0.000 1.165 158 S CA -0.846 57.382 58.200 0.046 0.000 0.822 158 S CB 1.515 64.724 63.200 0.016 0.000 1.150 158 S HN 0.440 nan 8.310 nan 0.000 0.479 159 D N 1.164 121.513 120.400 -0.085 0.000 2.390 159 D HA 0.151 4.791 4.640 0.000 0.000 0.236 159 D C 0.554 176.606 176.300 -0.413 0.000 1.189 159 D CA 0.120 54.023 54.000 -0.162 0.000 0.887 159 D CB 0.323 41.053 40.800 -0.118 0.000 1.198 159 D HN 0.728 nan 8.370 nan 0.000 0.444 160 E N 0.340 120.261 120.200 -0.465 0.000 2.403 160 E HA -0.002 4.348 4.350 0.000 0.000 0.187 160 E C 0.754 177.142 176.600 -0.353 0.000 1.073 160 E CA 0.141 56.103 56.400 -0.731 0.000 0.888 160 E CB 0.070 29.533 29.700 -0.395 0.000 1.035 160 E HN 0.560 nan 8.360 nan 0.000 0.471 161 E N -0.568 119.482 120.200 -0.251 0.000 2.399 161 E HA 0.024 4.374 4.350 0.000 0.000 0.206 161 E C 1.802 178.326 176.600 -0.126 0.000 0.812 161 E CA 0.517 56.830 56.400 -0.145 0.000 1.138 161 E CB -0.458 29.182 29.700 -0.100 0.000 1.140 161 E HN 0.150 nan 8.360 nan 0.000 0.536 162 T N 0.500 114.970 114.554 -0.139 0.000 2.737 162 T HA 0.077 4.427 4.350 0.000 0.000 0.265 162 T C 2.365 177.009 174.700 -0.094 0.000 1.038 162 T CA 1.845 63.886 62.100 -0.098 0.000 1.144 162 T CB -0.348 68.470 68.868 -0.082 0.000 0.866 162 T HN 0.535 nan 8.240 nan 0.000 0.434 163 A N 1.347 124.080 122.820 -0.144 0.000 1.898 163 A HA 0.022 4.342 4.320 0.000 0.000 0.216 163 A C 2.165 179.719 177.584 -0.049 0.000 1.181 163 A CA 1.112 53.101 52.037 -0.080 0.000 0.620 163 A CB -0.794 18.159 19.000 -0.079 0.000 0.819 163 A HN 0.410 nan 8.150 nan 0.000 0.442 164 L N -0.123 121.045 121.223 -0.092 0.000 2.353 164 L HA -0.082 4.258 4.340 0.000 0.000 0.220 164 L C 2.177 179.039 176.870 -0.014 0.000 1.133 164 L CA 2.194 57.015 54.840 -0.033 0.000 0.798 164 L CB -0.788 41.241 42.059 -0.050 0.000 0.922 164 L HN 0.486 nan 8.230 nan 0.000 0.445 165 R N 0.086 120.567 120.500 -0.033 0.000 2.052 165 R HA 0.067 4.407 4.340 0.000 0.000 0.226 165 R C 2.226 178.522 176.300 -0.006 0.000 1.145 165 R CA 1.623 57.712 56.100 -0.019 0.000 0.952 165 R CB -0.979 29.299 30.300 -0.036 0.000 0.847 165 R HN 0.279 nan 8.270 nan 0.000 0.431 166 A N 0.652 123.461 122.820 -0.019 0.000 1.986 166 A HA -0.122 4.198 4.320 0.000 0.000 0.220 166 A C 2.367 179.953 177.584 0.004 0.000 1.171 166 A CA 1.983 54.007 52.037 -0.021 0.000 0.640 166 A CB -1.096 17.877 19.000 -0.045 0.000 0.811 166 A HN 0.585 nan 8.150 nan 0.000 0.451 167 A N 0.081 122.916 122.820 0.025 0.000 1.855 167 A HA -0.023 4.297 4.320 0.000 0.000 0.215 167 A C 1.883 179.506 177.584 0.065 0.000 1.191 167 A CA 1.490 53.557 52.037 0.052 0.000 0.613 167 A CB -0.489 18.550 19.000 0.066 0.000 0.829 167 A HN 0.396 nan 8.150 nan 0.000 0.442 168 I N 0.435 121.048 120.570 0.072 0.000 2.700 168 I HA -0.179 3.991 4.170 0.000 0.000 0.261 168 I C 2.680 178.892 176.117 0.158 0.000 1.219 168 I CA 1.609 62.977 61.300 0.113 0.000 1.463 168 I CB -1.986 36.085 38.000 0.119 0.000 1.092 168 I HN 0.617 nan 8.210 nan 0.000 0.452 169 E N 1.483 121.742 120.200 0.098 0.000 2.011 169 E HA -0.173 4.177 4.350 0.000 0.000 0.191 169 E C 2.227 178.893 176.600 0.111 0.000 0.980 169 E CA 1.473 57.925 56.400 0.087 0.000 0.814 169 E CB -1.032 28.678 29.700 0.017 0.000 0.775 169 E HN 0.599 nan 8.360 nan 0.000 0.454 170 S N 0.203 115.941 115.700 0.063 0.000 2.419 170 S HA -0.032 4.438 4.470 0.000 0.000 0.235 170 S C 2.310 176.954 174.600 0.074 0.000 1.019 170 S CA 2.164 60.398 58.200 0.056 0.000 0.982 170 S CB -1.054 62.166 63.200 0.033 0.000 0.789 170 S HN 1.248 nan 8.310 nan 0.000 0.490 171 L N -0.856 120.416 121.223 0.082 0.000 2.465 171 L HA 0.344 4.684 4.340 0.000 0.000 0.224 171 L C 2.328 179.220 176.870 0.036 0.000 1.145 171 L CA 1.502 56.373 54.840 0.052 0.000 0.834 171 L CB -1.959 40.130 42.059 0.049 0.000 0.944 171 L HN 0.543 nan 8.230 nan 0.000 0.451 172 Y N -0.504 119.799 120.300 0.004 0.000 2.301 172 Y HA -0.035 4.515 4.550 0.000 0.000 0.295 172 Y C 2.549 178.447 175.900 -0.004 0.000 1.126 172 Y CA 1.036 59.135 58.100 -0.002 0.000 1.154 172 Y CB 0.458 38.918 38.460 -0.001 0.000 1.075 172 Y HN 0.381 nan 8.280 nan 0.000 0.534 173 D N -0.005 120.509 120.400 0.190 0.000 2.144 173 D HA -0.167 4.473 4.640 0.000 0.000 0.199 173 D C 2.155 178.491 176.300 0.059 0.000 0.984 173 D CA 1.273 55.338 54.000 0.109 0.000 0.834 173 D CB -0.394 40.449 40.800 0.072 0.000 0.955 173 D HN 0.412 nan 8.370 nan 0.000 0.465 174 A N 1.302 124.147 122.820 0.041 0.000 1.933 174 A HA -0.073 4.247 4.320 0.000 0.000 0.218 174 A C 2.331 179.913 177.584 -0.004 0.000 1.175 174 A CA 2.072 54.118 52.037 0.015 0.000 0.628 174 A CB -0.599 18.406 19.000 0.009 0.000 0.814 174 A HN 0.243 nan 8.150 nan 0.000 0.444 175 A N -0.477 122.327 122.820 -0.026 0.000 2.067 175 A HA -0.110 4.210 4.320 0.000 0.000 0.219 175 A C 1.710 179.276 177.584 -0.031 0.000 1.158 175 A CA 1.765 53.764 52.037 -0.064 0.000 0.661 175 A CB -0.424 18.475 19.000 -0.168 0.000 0.801 175 A HN 0.456 nan 8.150 nan 0.000 0.452 176 D N 0.598 121.006 120.400 0.013 0.000 2.091 176 D HA -0.061 4.579 4.640 0.000 0.000 0.199 176 D C 0.125 176.434 176.300 0.015 0.000 0.980 176 D CA 1.122 55.140 54.000 0.031 0.000 0.831 176 D CB -0.220 40.617 40.800 0.062 0.000 0.987 176 D HN 0.359 nan 8.370 nan 0.000 0.460 177 D N 0.751 121.160 120.400 0.014 0.000 3.072 177 D HA 0.162 4.802 4.640 0.000 0.000 0.250 177 D C -0.568 175.733 176.300 0.001 0.000 1.304 177 D CA 0.071 54.075 54.000 0.008 0.000 0.861 177 D CB 0.254 41.060 40.800 0.011 0.000 1.062 177 D HN 0.056 nan 8.370 nan 0.000 0.481 178 D N -0.123 120.274 120.400 -0.005 0.000 2.127 178 D HA -0.102 4.538 4.640 0.000 0.000 0.167 178 D C 0.906 177.195 176.300 -0.017 0.000 1.210 178 D CA -0.293 53.701 54.000 -0.010 0.000 0.976 178 D CB 0.465 41.259 40.800 -0.009 0.000 1.975 178 D HN -0.085 nan 8.370 nan 0.000 0.527 179 S N 1.846 117.537 115.700 -0.015 0.000 2.507 179 S HA -0.021 4.449 4.470 0.000 0.000 0.235 179 S C 1.829 176.417 174.600 -0.021 0.000 0.988 179 S CA 0.956 59.144 58.200 -0.019 0.000 0.944 179 S CB 0.063 63.254 63.200 -0.014 0.000 0.762 179 S HN 0.463 nan 8.310 nan 0.000 0.526 180 A N 1.132 123.942 122.820 -0.018 0.000 2.016 180 A HA 0.181 4.501 4.320 0.000 0.000 0.217 180 A C 2.017 179.588 177.584 -0.021 0.000 1.162 180 A CA 1.288 53.316 52.037 -0.016 0.000 0.662 180 A CB -0.774 18.220 19.000 -0.010 0.000 0.812 180 A HN 0.542 nan 8.150 nan 0.000 0.450 181 T N -1.153 113.384 114.554 -0.028 0.000 3.028 181 T HA 0.467 4.817 4.350 0.000 0.000 0.181 181 T C 1.028 175.691 174.700 -0.061 0.000 0.687 181 T CA 0.840 62.916 62.100 -0.039 0.000 2.364 181 T CB -0.452 68.393 68.868 -0.039 0.000 2.516 181 T HN 1.392 nan 8.240 nan 0.000 0.365 182 G N 0.891 109.639 108.800 -0.088 0.000 2.970 182 G HA2 0.152 4.112 3.960 0.000 0.000 0.249 182 G HA3 0.152 4.112 3.960 0.000 0.000 0.249 182 G C 0.438 175.229 174.900 -0.182 0.000 1.113 182 G CA 0.028 45.053 45.100 -0.126 0.000 1.119 182 G HN 0.766 nan 8.290 nan 0.000 0.552 183 G N 0.950 109.603 108.800 -0.245 0.000 2.199 183 G HA2 0.330 4.290 3.960 0.000 0.000 0.207 183 G HA3 0.330 4.290 3.960 0.000 0.000 0.207 183 G C -1.447 173.223 174.900 -0.383 0.000 1.564 183 G CA 0.301 45.221 45.100 -0.302 0.000 1.023 183 G HN 0.532 nan 8.290 nan 0.000 0.445 184 P HA 0.346 nan 4.420 nan 0.000 0.260 184 P C -0.719 176.352 177.300 -0.381 0.000 1.207 184 P CA 1.008 63.883 63.100 -0.375 0.000 0.780 184 P CB 0.167 31.832 31.700 -0.060 0.000 0.789 185 D N 3.522 123.705 120.400 -0.361 0.000 2.477 185 D HA 0.208 4.848 4.640 0.000 0.000 0.239 185 D C 1.284 177.404 176.300 -0.300 0.000 1.102 185 D CA -0.462 53.383 54.000 -0.259 0.000 0.901 185 D CB -0.216 40.452 40.800 -0.220 0.000 1.026 185 D HN 0.247 nan 8.370 nan 0.000 0.515 186 L N 0.418 121.555 121.223 -0.143 0.000 2.043 186 L HA -0.128 4.212 4.340 0.000 0.000 0.212 186 L C 2.945 179.797 176.870 -0.030 0.000 1.075 186 L CA 1.724 56.533 54.840 -0.051 0.000 0.752 186 L CB -0.582 41.525 42.059 0.080 0.000 0.891 186 L HN 0.462 nan 8.230 nan 0.000 0.432 187 T N -0.574 113.961 114.554 -0.033 0.000 2.746 187 T HA -0.201 4.149 4.350 0.000 0.000 0.267 187 T C 2.364 177.048 174.700 -0.028 0.000 1.039 187 T CA 1.988 64.079 62.100 -0.016 0.000 1.142 187 T CB -0.288 68.571 68.868 -0.015 0.000 0.866 187 T HN 0.543 nan 8.240 nan 0.000 0.444 188 R N 0.424 120.881 120.500 -0.072 0.000 2.223 188 R HA 0.498 4.838 4.340 0.000 0.000 0.198 188 R C 1.996 178.261 176.300 -0.058 0.000 0.984 188 R CA 1.240 57.302 56.100 -0.063 0.000 1.018 188 R CB -0.949 29.303 30.300 -0.081 0.000 0.945 188 R HN 0.636 nan 8.270 nan 0.000 0.479 189 G N -2.121 106.600 108.800 -0.131 0.000 2.131 189 G HA2 0.163 4.123 3.960 0.000 0.000 0.223 189 G HA3 0.163 4.123 3.960 0.000 0.000 0.223 189 G C 0.418 175.213 174.900 -0.175 0.000 0.990 189 G CA 0.435 45.528 45.100 -0.013 0.000 0.671 189 G HN 1.487 nan 8.290 nan 0.000 0.521 190 I N 0.177 120.496 120.570 -0.419 0.000 2.308 190 I HA 0.787 4.957 4.170 0.000 0.000 0.293 190 I C 0.101 175.917 176.117 -0.502 0.000 1.078 190 I CA -1.179 59.943 61.300 -0.297 0.000 1.292 190 I CB -0.659 37.220 38.000 -0.202 0.000 1.423 190 I HN 0.280 nan 8.210 nan 0.000 0.493 191 Y N 5.299 125.588 120.300 -0.018 0.000 2.429 191 Y HA 0.662 5.212 4.550 0.000 0.000 0.342 191 Y C -1.936 173.953 175.900 -0.019 0.000 1.004 191 Y CA -3.126 54.966 58.100 -0.014 0.000 1.075 191 Y CB 1.126 39.587 38.460 0.001 0.000 1.214 191 Y HN 0.585 nan 8.280 nan 0.000 0.455 192 P HA 0.014 nan 4.420 nan 0.000 0.265 192 P C -0.490 176.849 177.300 0.064 0.000 1.187 192 P CA 0.167 63.304 63.100 0.062 0.000 0.766 192 P CB 0.463 32.200 31.700 0.062 0.000 0.820 193 T N 1.884 116.456 114.554 0.031 0.000 2.845 193 T HA 0.617 4.967 4.350 0.000 0.000 0.288 193 T C -0.065 174.647 174.700 0.019 0.000 0.980 193 T CA -0.092 62.016 62.100 0.012 0.000 1.071 193 T CB 0.786 69.638 68.868 -0.027 0.000 0.941 193 T HN 0.474 nan 8.240 nan 0.000 0.487 194 A N 2.620 125.451 122.820 0.018 0.000 2.479 194 A HA 0.917 5.237 4.320 0.000 0.000 0.296 194 A C -1.282 176.318 177.584 0.028 0.000 1.121 194 A CA -0.657 51.399 52.037 0.032 0.000 0.743 194 A CB 1.665 20.689 19.000 0.040 0.000 1.323 194 A HN 0.656 nan 8.150 nan 0.000 0.415 195 V N 0.649 120.593 119.914 0.049 0.000 2.891 195 V HA 0.656 4.776 4.120 0.000 0.000 0.304 195 V C -0.521 175.622 176.094 0.081 0.000 1.171 195 V CA -0.165 62.166 62.300 0.051 0.000 0.943 195 V CB 2.470 34.324 31.823 0.051 0.000 1.037 195 V HN 1.278 nan 8.190 nan 0.000 0.427 196 T N 2.454 117.052 114.554 0.073 0.000 2.841 196 T HA 0.866 5.216 4.350 0.000 0.000 0.283 196 T C -0.817 173.917 174.700 0.056 0.000 1.000 196 T CA -0.573 61.594 62.100 0.111 0.000 0.977 196 T CB 1.784 70.737 68.868 0.142 0.000 0.979 196 T HN 0.391 nan 8.240 nan 0.000 0.446 197 I N 1.938 122.538 120.570 0.050 0.000 2.509 197 I HA 0.674 4.844 4.170 0.000 0.000 0.293 197 I C 0.340 176.424 176.117 -0.055 0.000 1.020 197 I CA -0.630 60.664 61.300 -0.010 0.000 1.088 197 I CB 2.364 40.390 38.000 0.044 0.000 1.267 197 I HN 0.871 nan 8.210 nan 0.000 0.430 198 T N 2.201 116.642 114.554 -0.188 0.000 2.598 198 T HA 0.345 4.695 4.350 0.000 0.000 0.289 198 T C 0.705 174.875 174.700 -0.884 0.000 1.056 198 T CA 0.676 62.521 62.100 -0.424 0.000 1.088 198 T CB 1.141 69.880 68.868 -0.216 0.000 1.519 198 T HN 0.592 nan 8.240 nan 0.000 0.488 199 Q N -0.627 118.570 119.800 -1.006 0.000 2.488 199 Q HA 0.409 4.749 4.340 0.000 0.000 0.211 199 Q C 1.898 177.835 176.000 -0.105 0.000 0.967 199 Q CA 1.861 57.234 55.803 -0.717 0.000 0.926 199 Q CB -0.881 27.648 28.738 -0.348 0.000 0.992 199 Q HN 0.857 nan 8.270 nan 0.000 0.506 200 A N -1.284 121.433 122.820 -0.171 0.000 2.115 200 A HA 0.611 4.931 4.320 0.000 0.000 0.211 200 A C 1.443 178.860 177.584 -0.277 0.000 1.169 200 A CA 1.151 53.124 52.037 -0.106 0.000 0.787 200 A CB 0.210 19.151 19.000 -0.100 0.000 0.858 200 A HN 1.697 nan 8.150 nan 0.000 0.474 201 G N -2.142 106.355 108.800 -0.504 0.000 2.354 201 G HA2 0.504 4.464 3.960 0.000 0.000 0.582 201 G HA3 0.504 4.464 3.960 0.000 0.000 0.582 201 G C -0.396 174.273 174.900 -0.384 0.000 1.316 201 G CA -0.343 44.268 45.100 -0.816 0.000 0.995 201 G HN 1.380 nan 8.290 nan 0.000 0.573 202 A N -0.832 121.811 122.820 -0.295 0.000 2.301 202 A HA 0.845 5.165 4.320 0.000 0.000 0.298 202 A C 0.063 177.597 177.584 -0.084 0.000 1.185 202 A CA -0.066 51.899 52.037 -0.120 0.000 0.830 202 A CB 1.149 20.122 19.000 -0.044 0.000 1.112 202 A HN 1.946 nan 8.150 nan 0.000 0.508 203 V N 0.947 120.834 119.914 -0.045 0.000 2.841 203 V HA 0.629 4.749 4.120 0.000 0.000 0.310 203 V C 0.403 176.492 176.094 -0.008 0.000 1.090 203 V CA -0.278 62.003 62.300 -0.031 0.000 0.930 203 V CB 0.998 32.799 31.823 -0.038 0.000 1.014 203 V HN 1.205 nan 8.190 nan 0.000 0.425 204 H N 1.972 121.037 119.070 -0.009 0.000 2.800 204 H HA 0.661 5.217 4.556 0.000 0.000 0.291 204 H C 0.056 175.378 175.328 -0.010 0.000 1.076 204 H CA -0.428 55.615 56.048 -0.007 0.000 1.452 204 H CB 0.729 30.482 29.762 -0.015 0.000 1.461 204 H HN 0.665 nan 8.280 nan 0.000 0.488 205 V N 3.511 123.422 119.914 -0.004 0.000 2.901 205 V HA 0.116 4.236 4.120 0.000 0.000 0.307 205 V C 1.307 177.389 176.094 -0.019 0.000 1.084 205 V CA 0.450 62.745 62.300 -0.009 0.000 1.184 205 V CB 1.031 32.852 31.823 -0.002 0.000 0.941 205 V HN 1.152 nan 8.190 nan 0.000 0.493 206 S N 2.735 118.419 115.700 -0.027 0.000 2.603 206 S HA 0.365 4.835 4.470 0.000 0.000 0.268 206 S C 1.261 175.830 174.600 -0.052 0.000 1.317 206 S CA 0.077 58.256 58.200 -0.036 0.000 1.012 206 S CB 1.349 64.525 63.200 -0.039 0.000 0.926 206 S HN 0.955 nan 8.310 nan 0.000 0.539 207 E N 0.909 121.074 120.200 -0.059 0.000 2.204 207 E HA -0.032 4.318 4.350 0.000 0.000 0.195 207 E C 2.088 178.590 176.600 -0.164 0.000 0.990 207 E CA 1.854 58.199 56.400 -0.092 0.000 0.821 207 E CB -1.772 27.887 29.700 -0.070 0.000 0.750 207 E HN 0.994 nan 8.360 nan 0.000 0.477 208 E N 0.267 120.393 120.200 -0.123 0.000 2.033 208 E HA -0.101 4.249 4.350 0.000 0.000 0.189 208 E C 2.376 178.902 176.600 -0.122 0.000 0.979 208 E CA 1.456 57.776 56.400 -0.133 0.000 0.802 208 E CB -1.365 28.283 29.700 -0.087 0.000 0.763 208 E HN 0.524 nan 8.360 nan 0.000 0.449 209 T N 0.712 115.216 114.554 -0.084 0.000 2.969 209 T HA -0.127 4.223 4.350 0.000 0.000 0.271 209 T C 1.868 176.530 174.700 -0.063 0.000 1.127 209 T CA 1.592 63.654 62.100 -0.064 0.000 1.102 209 T CB -0.259 68.582 68.868 -0.046 0.000 0.855 209 T HN 0.526 nan 8.240 nan 0.000 0.536 210 T N 1.342 115.843 114.554 -0.089 0.000 2.988 210 T HA -0.017 4.332 4.350 0.000 0.000 0.240 210 T C 2.543 177.183 174.700 -0.100 0.000 1.014 210 T CA 0.945 63.008 62.100 -0.060 0.000 1.155 210 T CB -0.305 68.546 68.868 -0.029 0.000 0.872 210 T HN 0.571 nan 8.240 nan 0.000 0.440 211 S N 2.386 117.878 115.700 -0.347 0.000 2.348 211 S HA -0.091 4.379 4.470 0.000 0.000 0.221 211 S C 2.212 176.728 174.600 -0.139 0.000 1.033 211 S CA 1.566 59.467 58.200 -0.498 0.000 1.010 211 S CB -1.024 61.521 63.200 -1.092 0.000 0.891 211 S HN 0.631 nan 8.310 nan 0.000 0.442 212 E N 1.011 121.133 120.200 -0.130 0.000 2.515 212 E HA 0.424 4.774 4.350 0.000 0.000 0.201 212 E C 1.903 178.485 176.600 -0.030 0.000 1.071 212 E CA 0.969 57.333 56.400 -0.060 0.000 0.880 212 E CB -1.444 28.219 29.700 -0.062 0.000 0.828 212 E HN 0.957 nan 8.360 nan 0.000 0.540 213 L N -1.591 119.619 121.223 -0.021 0.000 2.467 213 L HA 0.773 5.113 4.340 0.000 0.000 0.213 213 L C 2.822 179.714 176.870 0.037 0.000 1.053 213 L CA 1.332 56.172 54.840 0.000 0.000 0.847 213 L CB -0.865 41.192 42.059 -0.003 0.000 1.075 213 L HN 0.583 nan 8.230 nan 0.000 0.479 214 A N 0.126 123.002 122.820 0.093 0.000 2.016 214 A HA 0.163 4.483 4.320 0.000 0.000 0.217 214 A C 2.618 180.270 177.584 0.113 0.000 1.162 214 A CA 1.732 53.866 52.037 0.162 0.000 0.662 214 A CB -0.676 18.518 19.000 0.323 0.000 0.812 214 A HN 0.827 nan 8.150 nan 0.000 0.450 215 R N -0.762 119.794 120.500 0.095 0.000 2.092 215 R HA -0.061 4.279 4.340 0.000 0.000 0.231 215 R C 2.504 178.809 176.300 0.008 0.000 1.119 215 R CA 2.257 58.393 56.100 0.060 0.000 0.970 215 R CB -1.677 28.653 30.300 0.051 0.000 0.864 215 R HN 0.710 nan 8.270 nan 0.000 0.440 216 R N 0.155 120.654 120.500 -0.001 0.000 2.075 216 R HA 0.168 4.508 4.340 0.000 0.000 0.232 216 R C 2.881 179.156 176.300 -0.042 0.000 1.126 216 R CA 2.366 58.453 56.100 -0.020 0.000 0.963 216 R CB -1.876 28.413 30.300 -0.019 0.000 0.858 216 R HN 0.948 nan 8.270 nan 0.000 0.435 217 I N 0.375 120.916 120.570 -0.048 0.000 2.127 217 I HA 0.052 4.222 4.170 0.000 0.000 0.241 217 I C 1.823 177.840 176.117 -0.166 0.000 1.075 217 I CA 1.474 62.716 61.300 -0.097 0.000 1.334 217 I CB -1.263 36.682 38.000 -0.090 0.000 1.040 217 I HN 0.262 nan 8.210 nan 0.000 0.405 218 V N 2.359 122.159 119.914 -0.190 0.000 2.479 218 V HA 0.387 4.507 4.120 0.000 0.000 0.284 218 V C 1.074 177.094 176.094 -0.124 0.000 0.981 218 V CA 0.106 62.279 62.300 -0.212 0.000 1.139 218 V CB -2.132 29.612 31.823 -0.132 0.000 0.947 218 V HN 2.202 nan 8.190 nan 0.000 0.468 219 A N 0.000 122.743 122.820 -0.128 0.000 2.254 219 A HA 0.000 4.320 4.320 0.000 0.000 0.244 219 A CA 0.000 51.989 52.037 -0.081 0.000 0.836 219 A CB 0.000 18.965 19.000 -0.057 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486