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 1s4d_1_F DATA FIRST_RESID 7 DATA SEQUENCE AGLPALEKGS VWLVGAGPGD PGLLTLHAAN ALRQADVIVH DALVNEDCLK DATA SEQUENCE LARPGAVLEF AGKXXXKPSP KQRDISLRLV ELARAGNRVL RLKGGDPFVF DATA SEQUENCE GRGGEEALTL VEHQVPFRIV PGITAGIGGL AYAGIPVTHR EVNHAVTFLT DATA SEQUENCE GHXXXXXVPD RINWQGIASG SPVIVMYMAM KHIGAITANL IAGGRSPDEP DATA SEQUENCE VAFVCNAATP QQAVLETTLA RAEADVAAAG LEPPAIVVVG EVVRLRAALD DATA SEQUENCE WIGAXDGRKL AAD 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.592 177.584 0.013 0.000 1.274 7 A CA 0.000 52.046 52.037 0.015 0.000 0.836 7 A CB 0.000 19.006 19.000 0.011 0.000 0.831 8 G N -0.860 107.954 108.800 0.023 0.000 2.245 8 G HA2 -0.161 3.799 3.960 0.000 0.000 0.264 8 G HA3 -0.161 3.799 3.960 0.000 0.000 0.264 8 G C 0.351 175.277 174.900 0.044 0.000 0.985 8 G CA 0.671 45.786 45.100 0.026 0.000 0.625 8 G HN 1.299 nan 8.290 nan 0.000 0.536 9 L N 1.643 122.900 121.223 0.057 0.000 2.436 9 L HA 0.445 4.785 4.340 0.000 0.000 0.265 9 L C -1.393 175.579 176.870 0.169 0.000 1.168 9 L CA -1.912 52.994 54.840 0.111 0.000 0.815 9 L CB 0.118 42.240 42.059 0.105 0.000 1.109 9 L HN -0.041 nan 8.230 nan 0.000 0.462 10 P HA 0.161 nan 4.420 nan 0.000 0.271 10 P C -0.749 176.748 177.300 0.328 0.000 1.216 10 P CA -0.366 62.883 63.100 0.249 0.000 0.776 10 P CB 0.682 32.519 31.700 0.229 0.000 0.881 11 A N 3.232 126.176 122.820 0.206 0.000 2.407 11 A HA 0.194 4.514 4.320 0.000 0.000 0.248 11 A C 0.168 177.799 177.584 0.078 0.000 1.082 11 A CA -0.527 51.570 52.037 0.100 0.000 0.785 11 A CB -0.199 18.825 19.000 0.040 0.000 1.020 11 A HN 0.715 nan 8.150 nan 0.000 0.489 12 L N 2.757 123.782 121.223 -0.330 0.000 2.462 12 L HA 0.125 4.465 4.340 0.000 0.000 0.283 12 L C 0.261 176.960 176.870 -0.284 0.000 1.166 12 L CA -0.092 54.321 54.840 -0.711 0.000 0.964 12 L CB -0.352 41.013 42.059 -1.156 0.000 1.294 12 L HN 0.789 nan 8.230 nan 0.000 0.449 13 E N 3.228 123.387 120.200 -0.069 0.000 2.415 13 E HA 0.003 4.353 4.350 0.000 0.000 0.262 13 E C -0.089 176.488 176.600 -0.038 0.000 1.038 13 E CA -0.551 55.838 56.400 -0.017 0.000 0.921 13 E CB 0.672 30.404 29.700 0.053 0.000 0.950 13 E HN 0.356 nan 8.360 nan 0.000 0.438 14 K N 0.865 121.248 120.400 -0.029 0.000 2.518 14 K HA 0.076 4.396 4.320 0.000 0.000 0.276 14 K C 0.964 177.568 176.600 0.006 0.000 0.974 14 K CA 0.364 56.639 56.287 -0.020 0.000 0.986 14 K CB -0.287 32.206 32.500 -0.012 0.000 0.901 14 K HN 0.726 nan 8.250 nan 0.000 0.497 15 G N -0.124 108.682 108.800 0.009 0.000 2.196 15 G HA2 -0.316 3.644 3.960 0.000 0.000 0.268 15 G HA3 -0.316 3.644 3.960 0.000 0.000 0.268 15 G C 0.087 175.020 174.900 0.056 0.000 0.975 15 G CA 0.844 45.961 45.100 0.029 0.000 0.648 15 G HN 1.285 nan 8.290 nan 0.000 0.538 16 S N -1.373 114.363 115.700 0.060 0.000 2.621 16 S HA 0.813 5.283 4.470 0.000 0.000 0.302 16 S C -0.495 174.184 174.600 0.131 0.000 1.093 16 S CA -0.268 58.006 58.200 0.124 0.000 1.017 16 S CB 3.027 66.329 63.200 0.169 0.000 1.077 16 S HN 0.989 nan 8.310 nan 0.000 0.517 17 V N 2.492 122.550 119.914 0.240 0.000 2.444 17 V HA 0.454 4.574 4.120 0.000 0.000 0.294 17 V C -1.203 175.175 176.094 0.473 0.000 1.022 17 V CA -0.647 61.803 62.300 0.249 0.000 0.850 17 V CB 1.087 33.014 31.823 0.173 0.000 0.992 17 V HN 0.910 nan 8.190 nan 0.000 0.426 18 W N 4.995 126.328 121.300 0.056 0.000 2.390 18 W HA 0.618 5.278 4.660 0.000 0.000 0.312 18 W C -0.618 175.918 176.519 0.029 0.000 1.123 18 W CA -1.495 55.876 57.345 0.043 0.000 1.202 18 W CB 1.040 30.503 29.460 0.005 0.000 1.251 18 W HN 0.224 nan 8.180 nan 0.000 0.511 19 L N 4.503 125.846 121.223 0.200 0.000 2.272 19 L HA 0.386 4.726 4.340 0.000 0.000 0.284 19 L C -0.216 176.659 176.870 0.008 0.000 1.045 19 L CA -0.931 53.951 54.840 0.069 0.000 0.842 19 L CB 0.355 42.415 42.059 0.002 0.000 1.224 19 L HN 0.043 nan 8.230 nan 0.000 0.430 20 V N 2.076 122.023 119.914 0.054 0.000 2.495 20 V HA 0.681 4.801 4.120 0.000 0.000 0.298 20 V C 0.669 176.781 176.094 0.030 0.000 1.031 20 V CA -0.904 61.430 62.300 0.056 0.000 0.871 20 V CB 1.880 33.793 31.823 0.151 0.000 0.988 20 V HN 0.785 nan 8.190 nan 0.000 0.432 21 G N 2.503 111.306 108.800 0.006 0.000 2.355 21 G HA2 0.467 4.427 3.960 0.000 0.000 0.276 21 G HA3 0.467 4.427 3.960 0.000 0.000 0.276 21 G C 0.732 175.661 174.900 0.048 0.000 1.198 21 G CA 0.310 45.423 45.100 0.021 0.000 0.876 21 G HN 1.067 nan 8.290 nan 0.000 0.478 22 A N 1.943 124.797 122.820 0.055 0.000 2.178 22 A HA 0.587 4.907 4.320 0.000 0.000 0.211 22 A C 1.627 179.238 177.584 0.046 0.000 1.157 22 A CA 1.216 53.286 52.037 0.055 0.000 0.780 22 A CB -0.676 18.359 19.000 0.059 0.000 0.828 22 A HN 2.434 nan 8.150 nan 0.000 0.476 23 G N -0.614 108.215 108.800 0.048 0.000 2.796 23 G HA2 -0.147 3.813 3.960 0.000 0.000 0.571 23 G HA3 -0.147 3.813 3.960 0.000 0.000 0.571 23 G C -1.520 173.398 174.900 0.031 0.000 1.370 23 G CA -0.193 44.931 45.100 0.040 0.000 0.856 23 G HN 0.140 nan 8.290 nan 0.000 0.538 24 P HA 0.142 nan 4.420 nan 0.000 0.233 24 P C 1.348 178.625 177.300 -0.038 0.000 1.167 24 P CA 2.543 65.635 63.100 -0.013 0.000 0.770 24 P CB 0.268 31.935 31.700 -0.056 0.000 0.837 25 G N -0.685 108.086 108.800 -0.049 0.000 4.142 25 G HA2 -0.134 3.826 3.960 0.000 0.000 0.131 25 G HA3 -0.134 3.826 3.960 0.000 0.000 0.131 25 G C -0.661 174.212 174.900 -0.045 0.000 2.153 25 G CA -0.167 44.906 45.100 -0.046 0.000 0.993 25 G HN 0.283 nan 8.290 nan 0.000 0.294 26 D N 4.294 124.638 120.400 -0.093 0.000 2.520 26 D HA 0.317 4.957 4.640 0.000 0.000 0.243 26 D C -1.846 174.458 176.300 0.007 0.000 1.160 26 D CA -0.766 53.212 54.000 -0.037 0.000 0.877 26 D CB 1.052 41.810 40.800 -0.069 0.000 1.150 26 D HN 0.140 nan 8.370 nan 0.000 0.494 27 P HA 0.208 nan 4.420 nan 0.000 0.271 27 P C 0.821 178.153 177.300 0.053 0.000 1.218 27 P CA 0.158 63.279 63.100 0.034 0.000 0.780 27 P CB 0.821 32.539 31.700 0.030 0.000 0.901 28 G N 1.445 110.276 108.800 0.052 0.000 2.199 28 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 28 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 28 G C 0.640 175.589 174.900 0.081 0.000 0.982 28 G CA 0.107 45.246 45.100 0.065 0.000 0.632 28 G HN 0.499 nan 8.290 nan 0.000 0.529 29 L N 0.597 121.865 121.223 0.075 0.000 2.612 29 L HA 0.362 4.702 4.340 0.000 0.000 0.230 29 L C 1.163 178.068 176.870 0.058 0.000 1.140 29 L CA -0.056 54.828 54.840 0.073 0.000 0.896 29 L CB -0.022 42.063 42.059 0.044 0.000 1.065 29 L HN 0.218 nan 8.230 nan 0.000 0.447 30 L N 0.679 121.934 121.223 0.054 0.000 2.360 30 L HA 0.119 4.459 4.340 0.000 0.000 0.276 30 L C 1.088 177.993 176.870 0.058 0.000 1.121 30 L CA -0.284 54.589 54.840 0.056 0.000 0.845 30 L CB 1.134 43.225 42.059 0.054 0.000 1.143 30 L HN 0.199 nan 8.230 nan 0.000 0.452 31 T N 0.094 114.688 114.554 0.067 0.000 2.748 31 T HA 0.117 4.467 4.350 0.000 0.000 0.304 31 T C 1.379 176.113 174.700 0.056 0.000 1.041 31 T CA -0.549 61.588 62.100 0.061 0.000 1.033 31 T CB 0.731 69.651 68.868 0.086 0.000 0.995 31 T HN 0.464 nan 8.240 nan 0.000 0.536 32 L N 0.073 121.297 121.223 0.002 0.000 2.083 32 L HA -0.076 4.264 4.340 0.000 0.000 0.209 32 L C 2.823 179.711 176.870 0.030 0.000 1.083 32 L CA 1.571 56.398 54.840 -0.023 0.000 0.752 32 L CB -0.769 41.229 42.059 -0.102 0.000 0.899 32 L HN 0.836 nan 8.230 nan 0.000 0.433 33 H N -0.644 118.473 119.070 0.078 0.000 2.321 33 H HA -0.165 4.391 4.556 0.000 0.000 0.300 33 H C 2.346 177.792 175.328 0.197 0.000 1.087 33 H CA 1.160 57.292 56.048 0.139 0.000 1.319 33 H CB 0.015 29.809 29.762 0.054 0.000 1.379 33 H HN 0.385 nan 8.280 nan 0.000 0.501 34 A N 1.139 124.118 122.820 0.265 0.000 1.859 34 A HA -0.254 4.066 4.320 0.000 0.000 0.217 34 A C 2.551 180.225 177.584 0.149 0.000 1.198 34 A CA 1.955 54.109 52.037 0.195 0.000 0.629 34 A CB -1.322 17.754 19.000 0.127 0.000 0.830 34 A HN 0.507 nan 8.150 nan 0.000 0.446 35 A N -0.432 122.453 122.820 0.109 0.000 1.978 35 A HA -0.220 4.100 4.320 0.000 0.000 0.220 35 A C 1.947 179.573 177.584 0.070 0.000 1.170 35 A CA 2.220 54.300 52.037 0.071 0.000 0.636 35 A CB -0.727 18.304 19.000 0.052 0.000 0.810 35 A HN 0.626 nan 8.150 nan 0.000 0.448 36 N N -0.269 118.496 118.700 0.108 0.000 2.354 36 N HA 0.056 4.796 4.740 0.000 0.000 0.179 36 N C 1.573 177.115 175.510 0.055 0.000 1.021 36 N CA 1.318 54.427 53.050 0.099 0.000 0.887 36 N CB -0.250 38.331 38.487 0.156 0.000 0.974 36 N HN 0.340 nan 8.380 nan 0.000 0.437 37 A N -0.075 122.803 122.820 0.097 0.000 1.970 37 A HA 0.056 4.376 4.320 0.000 0.000 0.216 37 A C 1.858 179.406 177.584 -0.061 0.000 1.170 37 A CA 0.533 52.528 52.037 -0.069 0.000 0.645 37 A CB -0.413 18.656 19.000 0.115 0.000 0.816 37 A HN 0.239 nan 8.150 nan 0.000 0.447 38 L N 0.683 121.912 121.223 0.010 0.000 1.994 38 L HA -0.135 4.205 4.340 0.000 0.000 0.208 38 L C 2.499 179.357 176.870 -0.019 0.000 1.071 38 L CA 2.409 57.250 54.840 0.001 0.000 0.745 38 L CB -1.106 40.966 42.059 0.021 0.000 0.892 38 L HN 0.674 nan 8.230 nan 0.000 0.431 39 R N -1.190 119.301 120.500 -0.015 0.000 2.328 39 R HA -0.047 4.293 4.340 0.000 0.000 0.200 39 R C 1.617 177.894 176.300 -0.038 0.000 0.983 39 R CA 0.775 56.863 56.100 -0.019 0.000 1.062 39 R CB -0.266 30.030 30.300 -0.007 0.000 0.956 39 R HN 0.433 nan 8.270 nan 0.000 0.479 40 Q N -0.257 119.503 119.800 -0.066 0.000 2.215 40 Q HA 0.347 4.687 4.340 0.000 0.000 0.257 40 Q C -0.264 175.663 176.000 -0.121 0.000 0.792 40 Q CA 0.092 55.836 55.803 -0.098 0.000 0.958 40 Q CB 0.964 29.618 28.738 -0.141 0.000 1.158 40 Q HN 0.412 nan 8.270 nan 0.000 0.490 41 A N 1.112 123.861 122.820 -0.118 0.000 2.462 41 A HA 0.025 4.345 4.320 0.000 0.000 0.243 41 A C 0.191 177.732 177.584 -0.072 0.000 1.076 41 A CA 0.057 52.025 52.037 -0.115 0.000 0.773 41 A CB 0.262 19.210 19.000 -0.087 0.000 1.010 41 A HN 0.241 nan 8.150 nan 0.000 0.493 42 D N -0.051 120.308 120.400 -0.069 0.000 2.162 42 D HA 0.050 4.690 4.640 0.000 0.000 0.203 42 D C 0.388 176.674 176.300 -0.023 0.000 0.967 42 D CA 1.765 55.740 54.000 -0.041 0.000 0.840 42 D CB 0.343 41.119 40.800 -0.039 0.000 0.972 42 D HN 0.368 nan 8.370 nan 0.000 0.482 43 V N 0.627 120.528 119.914 -0.021 0.000 2.777 43 V HA 0.401 4.522 4.120 0.000 0.000 0.306 43 V C -1.676 174.427 176.094 0.016 0.000 1.112 43 V CA -0.771 61.531 62.300 0.003 0.000 0.917 43 V CB 1.980 33.806 31.823 0.006 0.000 1.018 43 V HN -0.144 nan 8.190 nan 0.000 0.426 44 I N 6.633 127.232 120.570 0.048 0.000 2.355 44 I HA 0.466 4.636 4.170 0.000 0.000 0.288 44 I C -0.380 175.816 176.117 0.131 0.000 0.999 44 I CA -0.697 60.652 61.300 0.082 0.000 1.163 44 I CB 1.978 40.029 38.000 0.084 0.000 1.316 44 I HN 0.405 nan 8.210 nan 0.000 0.454 45 V N 6.943 126.911 119.914 0.092 0.000 2.288 45 V HA 0.244 4.364 4.120 0.000 0.000 0.266 45 V C 0.117 176.248 176.094 0.061 0.000 1.048 45 V CA -0.505 61.822 62.300 0.044 0.000 0.842 45 V CB -0.068 31.752 31.823 -0.005 0.000 1.064 45 V HN 0.673 nan 8.190 nan 0.000 0.472 46 H N 1.736 120.820 119.070 0.024 0.000 2.651 46 H HA 0.631 5.187 4.556 0.000 0.000 0.353 46 H C -1.222 174.117 175.328 0.017 0.000 1.178 46 H CA -1.065 55.010 56.048 0.045 0.000 1.224 46 H CB 2.026 31.842 29.762 0.090 0.000 1.702 46 H HN 0.363 nan 8.280 nan 0.000 0.550 47 D N 0.089 120.565 120.400 0.127 0.000 2.387 47 D HA 0.285 4.926 4.640 0.000 0.000 0.251 47 D C 0.131 176.606 176.300 0.290 0.000 1.141 47 D CA -0.227 53.806 54.000 0.054 0.000 0.987 47 D CB 0.784 41.635 40.800 0.085 0.000 1.116 47 D HN 0.750 nan 8.370 nan 0.000 0.491 48 A N 1.311 124.311 122.820 0.299 0.000 2.488 48 A HA -0.041 4.279 4.320 0.000 0.000 0.285 48 A C 0.023 177.753 177.584 0.244 0.000 1.059 48 A CA 0.702 52.952 52.037 0.354 0.000 0.977 48 A CB -1.191 17.943 19.000 0.223 0.000 0.908 48 A HN 0.397 nan 8.150 nan 0.000 0.514 49 L N 3.148 124.525 121.223 0.257 0.000 2.309 49 L HA 0.271 4.611 4.340 0.000 0.000 0.282 49 L C 1.356 178.286 176.870 0.100 0.000 1.036 49 L CA -0.897 54.041 54.840 0.163 0.000 0.806 49 L CB 1.679 43.824 42.059 0.144 0.000 1.220 49 L HN 0.468 nan 8.230 nan 0.000 0.429 50 V N 0.988 120.944 119.914 0.069 0.000 2.453 50 V HA -0.093 4.027 4.120 0.000 0.000 0.247 50 V C 0.492 176.601 176.094 0.024 0.000 1.048 50 V CA 1.158 63.483 62.300 0.041 0.000 1.049 50 V CB -0.620 31.218 31.823 0.027 0.000 0.672 50 V HN 0.740 nan 8.190 nan 0.000 0.457 51 N N 0.115 118.827 118.700 0.021 0.000 2.479 51 N HA 0.274 5.014 4.740 0.000 0.000 0.261 51 N C 0.107 175.619 175.510 0.003 0.000 0.979 51 N CA -0.183 52.873 53.050 0.009 0.000 0.930 51 N CB 1.186 39.675 38.487 0.004 0.000 1.172 51 N HN 0.247 nan 8.380 nan 0.000 0.499 52 E N 0.740 120.935 120.200 -0.009 0.000 2.335 52 E HA -0.059 4.291 4.350 0.000 0.000 0.191 52 E C -0.124 176.453 176.600 -0.039 0.000 1.150 52 E CA 0.199 56.575 56.400 -0.039 0.000 1.001 52 E CB 0.281 29.956 29.700 -0.042 0.000 1.127 52 E HN 0.549 nan 8.360 nan 0.000 0.462 53 D N -0.416 119.971 120.400 -0.021 0.000 2.259 53 D HA -0.075 4.565 4.640 0.000 0.000 0.216 53 D C 1.839 178.131 176.300 -0.013 0.000 0.961 53 D CA 0.494 54.487 54.000 -0.013 0.000 0.878 53 D CB 0.095 40.895 40.800 -0.000 0.000 1.009 53 D HN 0.363 nan 8.370 nan 0.000 0.490 54 C N 0.251 119.544 119.300 -0.011 0.000 2.511 54 C HA 0.237 4.697 4.460 0.000 0.000 0.277 54 C C 2.212 177.189 174.990 -0.021 0.000 1.451 54 C CA -0.372 58.642 59.018 -0.005 0.000 1.735 54 C CB -1.689 26.055 27.740 0.007 0.000 1.704 54 C HN 0.224 nan 8.230 nan 0.000 0.571 55 L N 0.156 121.351 121.223 -0.046 0.000 2.418 55 L HA 0.049 4.389 4.340 0.000 0.000 0.218 55 L C 2.182 179.028 176.870 -0.040 0.000 1.125 55 L CA 0.842 55.642 54.840 -0.066 0.000 0.835 55 L CB -0.498 41.490 42.059 -0.119 0.000 0.953 55 L HN 0.212 nan 8.230 nan 0.000 0.454 56 K N 0.233 120.617 120.400 -0.027 0.000 2.439 56 K HA -0.022 4.298 4.320 0.000 0.000 0.197 56 K C 1.777 178.371 176.600 -0.010 0.000 1.041 56 K CA 0.669 56.946 56.287 -0.017 0.000 0.970 56 K CB -0.187 32.307 32.500 -0.011 0.000 0.773 56 K HN 0.174 nan 8.250 nan 0.000 0.479 57 L N 0.596 121.814 121.223 -0.009 0.000 2.395 57 L HA 0.055 4.395 4.340 0.000 0.000 0.218 57 L C 0.810 177.676 176.870 -0.007 0.000 1.130 57 L CA 0.357 55.195 54.840 -0.003 0.000 0.826 57 L CB -0.819 41.243 42.059 0.005 0.000 0.941 57 L HN -0.069 nan 8.230 nan 0.000 0.451 58 A N 0.824 123.637 122.820 -0.013 0.000 2.462 58 A HA 0.275 4.595 4.320 0.000 0.000 0.243 58 A C 0.479 178.054 177.584 -0.014 0.000 1.076 58 A CA -0.424 51.604 52.037 -0.015 0.000 0.773 58 A CB -0.090 18.900 19.000 -0.017 0.000 1.010 58 A HN 0.420 nan 8.150 nan 0.000 0.493 59 R N 3.302 123.792 120.500 -0.016 0.000 2.679 59 R HA 0.161 4.501 4.340 0.000 0.000 0.268 59 R C -1.883 174.411 176.300 -0.011 0.000 1.044 59 R CA -0.642 55.449 56.100 -0.014 0.000 1.105 59 R CB -0.139 30.150 30.300 -0.018 0.000 0.989 59 R HN 0.497 nan 8.270 nan 0.000 0.447 60 P HA -0.190 nan 4.420 nan 0.000 0.217 60 P C 1.074 178.371 177.300 -0.005 0.000 1.151 60 P CA 1.956 65.053 63.100 -0.006 0.000 0.849 60 P CB -0.173 31.523 31.700 -0.005 0.000 0.787 61 G N -0.649 108.147 108.800 -0.007 0.000 2.920 61 G HA2 0.228 4.188 3.960 0.000 0.000 0.208 61 G HA3 0.228 4.188 3.960 0.000 0.000 0.208 61 G C 0.617 175.514 174.900 -0.005 0.000 1.159 61 G CA 0.238 45.334 45.100 -0.006 0.000 0.784 61 G HN 0.506 nan 8.290 nan 0.000 0.535 62 A N 0.207 123.024 122.820 -0.005 0.000 2.401 62 A HA 0.531 4.851 4.320 0.000 0.000 0.259 62 A C 0.074 177.664 177.584 0.009 0.000 1.103 62 A CA -0.249 51.786 52.037 -0.003 0.000 0.789 62 A CB 0.835 19.831 19.000 -0.007 0.000 1.035 62 A HN 0.205 nan 8.150 nan 0.000 0.491 63 V N 3.988 123.911 119.914 0.014 0.000 2.408 63 V HA 0.233 4.353 4.120 0.000 0.000 0.267 63 V C -0.343 175.781 176.094 0.050 0.000 1.047 63 V CA -0.013 62.303 62.300 0.027 0.000 0.937 63 V CB 0.202 32.038 31.823 0.021 0.000 0.999 63 V HN 0.628 nan 8.190 nan 0.000 0.472 64 L N 5.104 126.371 121.223 0.074 0.000 2.265 64 L HA 0.563 4.903 4.340 0.000 0.000 0.289 64 L C 0.162 177.136 176.870 0.173 0.000 1.033 64 L CA -0.008 54.915 54.840 0.139 0.000 0.814 64 L CB 0.683 42.823 42.059 0.135 0.000 1.203 64 L HN 0.530 nan 8.230 nan 0.000 0.423 65 E N 2.785 123.086 120.200 0.169 0.000 2.113 65 E HA 0.301 4.651 4.350 0.000 0.000 0.273 65 E C -1.002 175.600 176.600 0.003 0.000 0.924 65 E CA -0.745 55.714 56.400 0.099 0.000 0.764 65 E CB 1.685 31.404 29.700 0.032 0.000 1.104 65 E HN 0.392 nan 8.360 nan 0.000 0.406 66 F N 2.784 122.629 119.950 -0.174 0.000 2.450 66 F HA 0.406 4.933 4.527 0.000 0.000 0.339 66 F C -0.367 175.276 175.800 -0.261 0.000 1.146 66 F CA -0.519 57.228 58.000 -0.421 0.000 1.267 66 F CB 0.757 39.641 39.000 -0.193 0.000 1.178 66 F HN 0.410 nan 8.300 nan 0.000 0.585 67 A N 3.268 125.288 122.820 -1.333 0.000 2.497 67 A HA 0.630 4.950 4.320 0.000 0.000 0.280 67 A C -0.052 176.852 177.584 -1.133 0.000 1.065 67 A CA 0.239 51.702 52.037 -0.956 0.000 0.781 67 A CB 0.818 19.543 19.000 -0.459 0.000 1.289 67 A HN 1.549 nan 8.150 nan 0.000 0.415 68 G N 0.557 108.818 108.800 -0.897 0.000 4.444 68 G HA2 0.515 4.475 3.960 0.000 0.000 0.158 68 G HA3 0.515 4.475 3.960 0.000 0.000 0.158 68 G C 0.536 175.390 174.900 -0.077 0.000 1.789 68 G CA 0.929 45.778 45.100 -0.419 0.000 0.886 68 G HN 1.451 nan 8.290 nan 0.000 0.284 74 P HA 0.181 nan 4.420 nan 0.000 0.244 74 P C 0.110 177.425 177.300 0.025 0.000 1.723 74 P CA 0.030 63.147 63.100 0.028 0.000 1.110 74 P CB 0.200 31.918 31.700 0.030 0.000 1.972 75 S N 2.720 118.432 115.700 0.019 0.000 2.569 75 S HA 0.247 4.718 4.470 0.000 0.000 0.274 75 S C -2.020 172.574 174.600 -0.010 0.000 1.353 75 S CA -0.752 57.452 58.200 0.006 0.000 1.023 75 S CB -0.248 62.957 63.200 0.009 0.000 0.876 75 S HN 0.180 nan 8.310 nan 0.000 0.540 76 P HA 0.459 nan 4.420 nan 0.000 0.304 76 P C -0.945 176.331 177.300 -0.040 0.000 1.365 76 P CA -0.864 62.210 63.100 -0.043 0.000 0.935 76 P CB 0.953 32.608 31.700 -0.074 0.000 1.091 77 K N 1.351 121.735 120.400 -0.027 0.000 2.120 77 K HA 0.062 4.382 4.320 0.000 0.000 0.245 77 K C 1.246 177.828 176.600 -0.030 0.000 1.024 77 K CA -0.254 56.021 56.287 -0.020 0.000 0.906 77 K CB 0.732 33.227 32.500 -0.009 0.000 1.051 77 K HN 0.363 nan 8.250 nan 0.000 0.491 78 Q N 1.917 121.703 119.800 -0.023 0.000 2.077 78 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 78 Q C 1.899 177.882 176.000 -0.028 0.000 0.989 78 Q CA 1.847 57.634 55.803 -0.027 0.000 0.853 78 Q CB -0.165 28.564 28.738 -0.016 0.000 0.907 78 Q HN 0.523 nan 8.270 nan 0.000 0.418 79 R N -0.149 120.339 120.500 -0.019 0.000 2.113 79 R HA -0.205 4.136 4.340 0.000 0.000 0.244 79 R C 1.517 177.798 176.300 -0.030 0.000 1.142 79 R CA 1.966 58.056 56.100 -0.017 0.000 0.953 79 R CB -0.261 30.034 30.300 -0.007 0.000 0.860 79 R HN 0.417 nan 8.270 nan 0.000 0.438 80 D N 0.123 120.504 120.400 -0.033 0.000 2.084 80 D HA -0.166 4.474 4.640 0.000 0.000 0.194 80 D C 1.981 178.249 176.300 -0.053 0.000 0.990 80 D CA 1.421 55.396 54.000 -0.041 0.000 0.826 80 D CB -0.370 40.407 40.800 -0.039 0.000 0.971 80 D HN 0.309 nan 8.370 nan 0.000 0.453 81 I N 1.152 121.686 120.570 -0.059 0.000 2.151 81 I HA -0.295 3.875 4.170 0.000 0.000 0.243 81 I C 2.465 178.546 176.117 -0.059 0.000 1.080 81 I CA 1.064 62.324 61.300 -0.067 0.000 1.339 81 I CB -0.286 37.669 38.000 -0.076 0.000 1.039 81 I HN -0.099 nan 8.210 nan 0.000 0.409 82 S N 0.940 116.607 115.700 -0.054 0.000 2.353 82 S HA -0.141 4.329 4.470 0.000 0.000 0.222 82 S C 1.987 176.536 174.600 -0.085 0.000 1.035 82 S CA 1.389 59.554 58.200 -0.057 0.000 1.025 82 S CB -0.493 62.681 63.200 -0.042 0.000 0.902 82 S HN 0.339 nan 8.310 nan 0.000 0.440 83 L N 0.879 122.044 121.223 -0.098 0.000 2.201 83 L HA -0.033 4.307 4.340 0.000 0.000 0.212 83 L C 2.604 179.404 176.870 -0.116 0.000 1.105 83 L CA 0.811 55.561 54.840 -0.149 0.000 0.775 83 L CB -0.372 41.613 42.059 -0.124 0.000 0.913 83 L HN 0.147 nan 8.230 nan 0.000 0.440 84 R N 0.856 121.309 120.500 -0.079 0.000 2.115 84 R HA -0.098 4.242 4.340 0.000 0.000 0.230 84 R C 2.030 178.299 176.300 -0.053 0.000 1.111 84 R CA 1.463 57.528 56.100 -0.059 0.000 0.976 84 R CB -0.588 29.681 30.300 -0.051 0.000 0.870 84 R HN 0.292 nan 8.270 nan 0.000 0.445 85 L N -0.111 121.080 121.223 -0.054 0.000 2.056 85 L HA -0.121 4.219 4.340 0.000 0.000 0.207 85 L C 2.383 179.229 176.870 -0.040 0.000 1.078 85 L CA 1.374 56.193 54.840 -0.034 0.000 0.749 85 L CB -0.811 41.234 42.059 -0.023 0.000 0.901 85 L HN 0.154 nan 8.230 nan 0.000 0.433 86 V N -1.527 118.337 119.914 -0.084 0.000 2.307 86 V HA -0.261 3.860 4.120 0.000 0.000 0.245 86 V C 2.281 178.331 176.094 -0.073 0.000 1.045 86 V CA 2.058 64.299 62.300 -0.099 0.000 1.024 86 V CB -0.722 30.949 31.823 -0.254 0.000 0.651 86 V HN 0.619 nan 8.190 nan 0.000 0.449 87 E N -0.162 119.987 120.200 -0.084 0.000 2.118 87 E HA -0.247 4.103 4.350 0.000 0.000 0.195 87 E C 2.143 178.727 176.600 -0.027 0.000 0.992 87 E CA 1.749 58.119 56.400 -0.051 0.000 0.804 87 E CB -0.183 29.486 29.700 -0.052 0.000 0.741 87 E HN 0.529 nan 8.360 nan 0.000 0.458 88 L N 1.095 122.303 121.223 -0.025 0.000 2.027 88 L HA -0.064 4.276 4.340 0.000 0.000 0.206 88 L C 2.531 179.397 176.870 -0.006 0.000 1.074 88 L CA 2.037 56.869 54.840 -0.014 0.000 0.745 88 L CB -1.272 40.779 42.059 -0.012 0.000 0.898 88 L HN 0.250 nan 8.230 nan 0.000 0.433 89 A N -0.777 122.042 122.820 -0.001 0.000 1.883 89 A HA -0.220 4.100 4.320 0.000 0.000 0.217 89 A C 2.354 179.947 177.584 0.014 0.000 1.186 89 A CA 1.515 53.560 52.037 0.013 0.000 0.624 89 A CB -0.490 18.530 19.000 0.033 0.000 0.822 89 A HN 0.391 nan 8.150 nan 0.000 0.444 90 R N -0.624 119.882 120.500 0.010 0.000 2.237 90 R HA -0.023 4.317 4.340 0.000 0.000 0.219 90 R C 2.022 178.328 176.300 0.009 0.000 1.080 90 R CA 0.947 57.056 56.100 0.015 0.000 0.995 90 R CB -0.371 29.938 30.300 0.014 0.000 0.875 90 R HN 0.523 nan 8.270 nan 0.000 0.462 91 A N -0.010 122.812 122.820 0.003 0.000 2.208 91 A HA 0.201 4.521 4.320 0.000 0.000 0.209 91 A C 1.351 178.936 177.584 0.001 0.000 1.161 91 A CA 0.916 52.954 52.037 0.001 0.000 0.782 91 A CB 0.176 19.174 19.000 -0.002 0.000 0.816 91 A HN 0.413 nan 8.150 nan 0.000 0.477 92 G N -0.676 108.125 108.800 0.002 0.000 2.138 92 G HA2 -0.204 3.756 3.960 0.000 0.000 0.193 92 G HA3 -0.204 3.756 3.960 0.000 0.000 0.193 92 G C -0.243 174.651 174.900 -0.009 0.000 0.998 92 G CA -0.040 45.059 45.100 -0.000 0.000 0.668 92 G HN 0.600 nan 8.290 nan 0.000 0.516 93 N N 0.138 118.831 118.700 -0.012 0.000 2.513 93 N HA 0.547 5.287 4.740 0.000 0.000 0.274 93 N C 0.447 175.934 175.510 -0.037 0.000 1.189 93 N CA -0.398 52.638 53.050 -0.024 0.000 0.975 93 N CB 0.408 38.882 38.487 -0.020 0.000 1.157 93 N HN 0.348 nan 8.380 nan 0.000 0.465 94 R N 0.811 121.272 120.500 -0.066 0.000 2.288 94 R HA 0.250 4.590 4.340 0.000 0.000 0.330 94 R C -0.925 175.310 176.300 -0.109 0.000 1.069 94 R CA -0.377 55.653 56.100 -0.118 0.000 0.941 94 R CB 0.156 30.355 30.300 -0.169 0.000 0.998 94 R HN 0.216 nan 8.270 nan 0.000 0.452 95 V N 5.599 125.461 119.914 -0.087 0.000 2.347 95 V HA 0.207 4.327 4.120 0.000 0.000 0.280 95 V C -0.470 175.606 176.094 -0.030 0.000 1.021 95 V CA -0.880 61.397 62.300 -0.038 0.000 0.847 95 V CB 1.298 33.124 31.823 0.005 0.000 0.990 95 V HN 0.499 nan 8.190 nan 0.000 0.444 96 L N 5.970 127.181 121.223 -0.019 0.000 2.287 96 L HA 0.697 5.037 4.340 0.000 0.000 0.287 96 L C -0.217 176.693 176.870 0.066 0.000 1.022 96 L CA -0.502 54.356 54.840 0.031 0.000 0.814 96 L CB 1.262 43.324 42.059 0.004 0.000 1.217 96 L HN 0.660 nan 8.230 nan 0.000 0.420 97 R N 5.189 125.744 120.500 0.093 0.000 2.204 97 R HA 0.452 4.792 4.340 0.000 0.000 0.341 97 R C -1.509 174.841 176.300 0.084 0.000 1.035 97 R CA -0.272 55.872 56.100 0.074 0.000 0.887 97 R CB 0.386 30.719 30.300 0.056 0.000 1.114 97 R HN 0.858 nan 8.270 nan 0.000 0.473 98 L N 6.333 127.614 121.223 0.096 0.000 2.270 98 L HA 0.355 4.695 4.340 0.000 0.000 0.286 98 L C -0.432 176.496 176.870 0.097 0.000 1.059 98 L CA -0.454 54.449 54.840 0.105 0.000 0.839 98 L CB 0.469 42.605 42.059 0.129 0.000 1.221 98 L HN 0.657 nan 8.230 nan 0.000 0.431 99 K N 3.468 123.909 120.400 0.069 0.000 2.130 99 K HA 0.414 4.734 4.320 0.000 0.000 0.268 99 K C 0.244 176.887 176.600 0.070 0.000 0.983 99 K CA -0.654 55.669 56.287 0.060 0.000 0.893 99 K CB 1.675 34.196 32.500 0.035 0.000 1.066 99 K HN 0.562 nan 8.250 nan 0.000 0.450 100 G N 0.669 109.518 108.800 0.082 0.000 2.432 100 G HA2 0.330 4.290 3.960 0.000 0.000 0.239 100 G HA3 0.330 4.290 3.960 0.000 0.000 0.239 100 G C 0.807 175.762 174.900 0.093 0.000 1.291 100 G CA 0.536 45.690 45.100 0.089 0.000 0.863 100 G HN 0.797 nan 8.290 nan 0.000 0.560 101 G N 2.063 110.917 108.800 0.090 0.000 2.561 101 G HA2 -0.279 3.681 3.960 0.000 0.000 0.289 101 G HA3 -0.279 3.681 3.960 0.000 0.000 0.289 101 G C 0.103 175.051 174.900 0.080 0.000 1.169 101 G CA 0.853 46.017 45.100 0.106 0.000 0.980 101 G HN 1.146 nan 8.290 nan 0.000 0.550 102 D N 0.862 121.313 120.400 0.085 0.000 2.192 102 D HA 0.654 5.294 4.640 0.000 0.000 0.246 102 D C -1.129 175.170 176.300 -0.003 0.000 1.042 102 D CA -1.634 52.384 54.000 0.029 0.000 0.847 102 D CB 1.889 42.714 40.800 0.040 0.000 1.186 102 D HN 0.075 nan 8.370 nan 0.000 0.461 103 P HA -0.026 nan 4.420 nan 0.000 0.222 103 P C 0.330 177.635 177.300 0.007 0.000 1.147 103 P CA 1.035 64.059 63.100 -0.127 0.000 0.790 103 P CB 0.108 31.605 31.700 -0.338 0.000 0.780 104 F N -2.302 117.611 119.950 -0.062 0.000 2.678 104 F HA 0.140 4.667 4.527 0.000 0.000 0.305 104 F C 0.480 176.147 175.800 -0.222 0.000 1.090 104 F CA -0.372 57.557 58.000 -0.119 0.000 1.272 104 F CB 0.879 39.814 39.000 -0.108 0.000 1.060 104 F HN -0.413 nan 8.300 nan 0.000 0.576 105 V N 1.399 121.290 119.914 -0.038 0.000 2.219 105 V HA 0.152 4.272 4.120 0.000 0.000 0.267 105 V C -0.579 175.373 176.094 -0.236 0.000 1.266 105 V CA -0.162 61.976 62.300 -0.270 0.000 1.270 105 V CB -1.203 30.552 31.823 -0.112 0.000 1.356 105 V HN 0.458 nan 8.190 nan 0.000 0.490 106 F N 1.093 120.984 119.950 -0.098 0.000 2.737 106 F HA -0.159 4.368 4.527 0.000 0.000 0.286 106 F C 1.445 177.218 175.800 -0.046 0.000 0.757 106 F CA 0.386 58.317 58.000 -0.115 0.000 1.542 106 F CB -1.359 37.508 39.000 -0.222 0.000 1.729 106 F HN 0.455 nan 8.300 nan 0.000 0.406 107 G N -0.567 108.293 108.800 0.099 0.000 3.735 107 G HA2 0.423 4.383 3.960 0.000 0.000 0.283 107 G HA3 0.423 4.383 3.960 0.000 0.000 0.283 107 G C 0.754 175.696 174.900 0.069 0.000 1.007 107 G CA 0.205 45.357 45.100 0.087 0.000 0.821 107 G HN 0.272 nan 8.290 nan 0.000 0.505 108 R N -1.145 119.394 120.500 0.066 0.000 4.000 108 R HA -0.225 4.115 4.340 0.000 0.000 0.362 108 R C 2.024 178.363 176.300 0.065 0.000 1.183 108 R CA 0.938 57.065 56.100 0.045 0.000 1.011 108 R CB -1.521 28.792 30.300 0.022 0.000 1.501 108 R HN 0.451 nan 8.270 nan 0.000 0.553 109 G N -0.704 108.179 108.800 0.139 0.000 2.476 109 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 109 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 109 G C 1.504 176.574 174.900 0.283 0.000 1.164 109 G CA 1.049 46.276 45.100 0.212 0.000 0.768 109 G HN 0.504 nan 8.290 nan 0.000 0.560 110 G N 0.538 109.476 108.800 0.230 0.000 2.442 110 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 110 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 110 G C 1.632 176.500 174.900 -0.053 0.000 1.141 110 G CA 1.177 46.254 45.100 -0.038 0.000 0.763 110 G HN 0.547 nan 8.290 nan 0.000 0.554 111 E N 0.432 120.614 120.200 -0.031 0.000 2.051 111 E HA -0.117 4.233 4.350 0.000 0.000 0.192 111 E C 2.454 179.026 176.600 -0.047 0.000 0.991 111 E CA 1.140 57.517 56.400 -0.038 0.000 0.799 111 E CB -0.139 29.549 29.700 -0.021 0.000 0.748 111 E HN 0.591 nan 8.360 nan 0.000 0.449 112 E N 0.949 121.126 120.200 -0.038 0.000 2.017 112 E HA -0.211 4.139 4.350 0.000 0.000 0.193 112 E C 2.213 178.728 176.600 -0.142 0.000 0.997 112 E CA 0.961 57.324 56.400 -0.063 0.000 0.804 112 E CB -0.242 29.434 29.700 -0.040 0.000 0.757 112 E HN 0.218 nan 8.360 nan 0.000 0.448 113 A N 1.730 124.418 122.820 -0.220 0.000 1.903 113 A HA -0.232 4.088 4.320 0.000 0.000 0.219 113 A C 2.334 179.663 177.584 -0.425 0.000 1.191 113 A CA 2.040 53.744 52.037 -0.556 0.000 0.638 113 A CB -0.859 17.800 19.000 -0.568 0.000 0.823 113 A HN 0.342 nan 8.150 nan 0.000 0.451 114 L N -2.613 118.487 121.223 -0.206 0.000 2.395 114 L HA 0.074 4.414 4.340 0.000 0.000 0.218 114 L C 1.967 178.801 176.870 -0.061 0.000 1.130 114 L CA 2.308 57.077 54.840 -0.118 0.000 0.826 114 L CB -0.886 41.124 42.059 -0.081 0.000 0.941 114 L HN 0.141 nan 8.230 nan 0.000 0.451 115 T N 0.264 114.791 114.554 -0.044 0.000 2.812 115 T HA 0.001 4.351 4.350 0.000 0.000 0.264 115 T C 1.832 176.592 174.700 0.101 0.000 1.042 115 T CA 1.274 63.405 62.100 0.051 0.000 1.140 115 T CB -0.178 68.712 68.868 0.036 0.000 0.870 115 T HN 0.146 nan 8.240 nan 0.000 0.445 116 L N 1.249 122.462 121.223 -0.017 0.000 2.013 116 L HA -0.070 4.271 4.340 0.000 0.000 0.212 116 L C 2.658 179.574 176.870 0.076 0.000 1.073 116 L CA 1.398 56.244 54.840 0.009 0.000 0.753 116 L CB -1.459 40.534 42.059 -0.110 0.000 0.890 116 L HN 0.139 nan 8.230 nan 0.000 0.432 117 V N -0.549 119.375 119.914 0.017 0.000 2.332 117 V HA -0.279 3.841 4.120 0.000 0.000 0.248 117 V C 2.465 178.589 176.094 0.050 0.000 1.055 117 V CA 1.562 63.911 62.300 0.082 0.000 1.038 117 V CB -0.476 31.389 31.823 0.070 0.000 0.651 117 V HN 0.506 nan 8.190 nan 0.000 0.450 118 E N -1.233 118.974 120.200 0.011 0.000 2.455 118 E HA -0.194 4.156 4.350 0.000 0.000 0.202 118 E C 1.008 177.492 176.600 -0.194 0.000 1.045 118 E CA 0.655 57.002 56.400 -0.088 0.000 0.872 118 E CB 0.024 29.660 29.700 -0.107 0.000 0.792 118 E HN 0.667 nan 8.360 nan 0.000 0.542 119 H N -0.134 118.945 119.070 0.015 0.000 2.665 119 H HA 0.104 4.660 4.556 0.000 0.000 0.248 119 H C -0.404 174.941 175.328 0.028 0.000 1.175 119 H CA -0.108 55.950 56.048 0.017 0.000 0.952 119 H CB 0.530 30.297 29.762 0.008 0.000 1.883 119 H HN 0.136 nan 8.280 nan 0.000 0.623 120 Q N 1.482 121.350 119.800 0.115 0.000 2.472 120 Q HA 0.224 4.564 4.340 0.000 0.000 0.227 120 Q C 0.051 176.125 176.000 0.124 0.000 1.156 120 Q CA -0.320 55.545 55.803 0.103 0.000 0.924 120 Q CB 1.396 30.174 28.738 0.066 0.000 1.354 120 Q HN 0.024 nan 8.270 nan 0.000 0.525 121 V N 4.627 124.632 119.914 0.152 0.000 2.432 121 V HA 0.249 4.369 4.120 0.000 0.000 0.275 121 V C -2.000 174.225 176.094 0.218 0.000 1.043 121 V CA -1.881 60.511 62.300 0.152 0.000 0.925 121 V CB 1.207 33.107 31.823 0.129 0.000 0.985 121 V HN 0.540 nan 8.190 nan 0.000 0.466 122 P HA 0.277 nan 4.420 nan 0.000 0.268 122 P C -0.907 176.568 177.300 0.292 0.000 1.204 122 P CA 0.165 63.379 63.100 0.189 0.000 0.768 122 P CB 0.221 31.987 31.700 0.110 0.000 0.842 123 F N 0.481 120.474 119.950 0.072 0.000 2.626 123 F HA 0.762 5.289 4.527 0.000 0.000 0.311 123 F C -0.856 174.931 175.800 -0.021 0.000 1.088 123 F CA -1.451 56.596 58.000 0.078 0.000 0.949 123 F CB 1.865 40.903 39.000 0.063 0.000 1.322 123 F HN 0.140 nan 8.300 nan 0.000 0.461 124 R N 2.713 123.157 120.500 -0.094 0.000 2.803 124 R HA 0.713 5.053 4.340 0.000 0.000 0.276 124 R C -1.827 174.340 176.300 -0.222 0.000 0.978 124 R CA -0.857 54.943 56.100 -0.501 0.000 0.939 124 R CB 1.840 31.429 30.300 -1.186 0.000 1.179 124 R HN 0.803 nan 8.270 nan 0.000 0.472 125 I N 4.045 124.439 120.570 -0.293 0.000 2.389 125 I HA 0.285 4.455 4.170 0.000 0.000 0.288 125 I C -0.513 175.386 176.117 -0.364 0.000 0.999 125 I CA -0.864 60.283 61.300 -0.255 0.000 1.129 125 I CB 1.752 39.590 38.000 -0.271 0.000 1.288 125 I HN 0.350 nan 8.210 nan 0.000 0.444 126 V N 8.484 128.216 119.914 -0.303 0.000 2.328 126 V HA 0.276 4.396 4.120 0.000 0.000 0.278 126 V C -2.087 173.911 176.094 -0.160 0.000 1.021 126 V CA -1.708 60.448 62.300 -0.241 0.000 0.838 126 V CB 1.341 33.085 31.823 -0.131 0.000 0.999 126 V HN 0.563 nan 8.190 nan 0.000 0.447 127 P HA 0.207 nan 4.420 nan 0.000 0.266 127 P C 0.256 177.539 177.300 -0.029 0.000 1.193 127 P CA 0.522 63.567 63.100 -0.093 0.000 0.770 127 P CB 0.626 32.297 31.700 -0.049 0.000 0.836 128 G N 1.647 110.440 108.800 -0.011 0.000 2.630 128 G HA2 0.557 4.517 3.960 0.000 0.000 0.296 128 G HA3 0.557 4.517 3.960 0.000 0.000 0.296 128 G C -1.062 173.869 174.900 0.053 0.000 1.285 128 G CA -0.598 44.519 45.100 0.028 0.000 0.958 128 G HN 0.323 nan 8.290 nan 0.000 0.479 129 I N 1.085 121.695 120.570 0.066 0.000 2.556 129 I HA 0.201 4.371 4.170 0.000 0.000 0.284 129 I C 0.985 177.169 176.117 0.112 0.000 1.114 129 I CA 0.158 61.511 61.300 0.089 0.000 1.418 129 I CB 0.908 38.957 38.000 0.082 0.000 1.394 129 I HN 0.306 nan 8.210 nan 0.000 0.552 130 T N 4.664 119.316 114.554 0.162 0.000 2.907 130 T HA 0.505 4.855 4.350 0.000 0.000 0.284 130 T C 1.150 175.991 174.700 0.235 0.000 1.004 130 T CA -0.122 62.122 62.100 0.240 0.000 1.063 130 T CB 1.364 70.433 68.868 0.334 0.000 0.992 130 T HN 0.697 nan 8.240 nan 0.000 0.483 131 A N 3.458 126.416 122.820 0.230 0.000 1.972 131 A HA 0.130 4.450 4.320 0.000 0.000 0.219 131 A C 2.317 179.897 177.584 -0.006 0.000 1.169 131 A CA 1.846 53.924 52.037 0.068 0.000 0.635 131 A CB -1.184 17.814 19.000 -0.004 0.000 0.810 131 A HN 0.986 nan 8.150 nan 0.000 0.446 132 G N -0.797 108.037 108.800 0.056 0.000 2.498 132 G HA2 -0.025 3.935 3.960 0.000 0.000 0.219 132 G HA3 -0.025 3.935 3.960 0.000 0.000 0.219 132 G C 1.276 176.227 174.900 0.086 0.000 1.119 132 G CA 1.270 46.311 45.100 -0.098 0.000 0.766 132 G HN 0.515 nan 8.290 nan 0.000 0.552 133 I N -0.902 119.810 120.570 0.237 0.000 3.534 133 I HA 0.227 4.397 4.170 0.000 0.000 0.251 133 I C 2.826 179.055 176.117 0.187 0.000 1.136 133 I CA 0.671 62.114 61.300 0.240 0.000 1.475 133 I CB -0.207 37.967 38.000 0.290 0.000 1.526 133 I HN 0.051 nan 8.210 nan 0.000 0.454 134 G N 0.567 109.477 108.800 0.184 0.000 2.394 134 G HA2 -0.108 3.852 3.960 0.000 0.000 0.215 134 G HA3 -0.108 3.852 3.960 0.000 0.000 0.215 134 G C 1.678 176.697 174.900 0.198 0.000 1.165 134 G CA 0.838 46.063 45.100 0.208 0.000 0.784 134 G HN 0.458 nan 8.290 nan 0.000 0.535 135 G N 1.353 110.205 108.800 0.085 0.000 2.553 135 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 135 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 135 G C 1.793 176.749 174.900 0.093 0.000 1.195 135 G CA 0.993 46.114 45.100 0.034 0.000 0.779 135 G HN 0.406 nan 8.290 nan 0.000 0.577 136 L N 0.676 121.942 121.223 0.071 0.000 2.079 136 L HA -0.108 4.232 4.340 0.000 0.000 0.210 136 L C 3.441 180.401 176.870 0.149 0.000 1.081 136 L CA 0.990 55.871 54.840 0.068 0.000 0.752 136 L CB -0.511 41.561 42.059 0.023 0.000 0.896 136 L HN 0.353 nan 8.230 nan 0.000 0.433 137 A N -0.674 122.287 122.820 0.234 0.000 1.933 137 A HA -0.242 4.078 4.320 0.000 0.000 0.218 137 A C 1.955 179.800 177.584 0.436 0.000 1.175 137 A CA 1.398 53.629 52.037 0.322 0.000 0.628 137 A CB -0.806 18.398 19.000 0.340 0.000 0.814 137 A HN 0.376 nan 8.150 nan 0.000 0.444 138 Y N -0.506 119.911 120.300 0.194 0.000 2.574 138 Y HA 0.098 4.648 4.550 0.000 0.000 0.294 138 Y C 2.381 178.168 175.900 -0.189 0.000 1.142 138 Y CA 0.378 58.490 58.100 0.021 0.000 1.314 138 Y CB -0.203 38.254 38.460 -0.006 0.000 0.991 138 Y HN 0.342 nan 8.280 nan 0.000 0.555 139 A N -1.208 121.647 122.820 0.058 0.000 2.348 139 A HA 0.468 4.788 4.320 0.000 0.000 0.224 139 A C 1.875 179.448 177.584 -0.018 0.000 1.227 139 A CA 0.525 52.547 52.037 -0.026 0.000 0.885 139 A CB -0.648 18.356 19.000 0.006 0.000 0.933 139 A HN 0.442 nan 8.150 nan 0.000 0.506 140 G N -0.217 108.620 108.800 0.061 0.000 2.176 140 G HA2 -0.226 3.734 3.960 0.000 0.000 0.252 140 G HA3 -0.226 3.734 3.960 0.000 0.000 0.252 140 G C -0.061 174.888 174.900 0.083 0.000 1.024 140 G CA 0.484 45.664 45.100 0.133 0.000 0.755 140 G HN 0.547 nan 8.290 nan 0.000 0.507 141 I N 1.667 122.282 120.570 0.075 0.000 2.354 141 I HA 0.343 4.513 4.170 0.000 0.000 0.286 141 I C -2.086 174.069 176.117 0.062 0.000 1.007 141 I CA -2.500 58.826 61.300 0.042 0.000 1.167 141 I CB 2.037 40.048 38.000 0.018 0.000 1.320 141 I HN -0.114 nan 8.210 nan 0.000 0.458 142 P HA 0.099 nan 4.420 nan 0.000 0.284 142 P C 0.898 178.249 177.300 0.084 0.000 1.253 142 P CA -0.422 62.723 63.100 0.076 0.000 0.800 142 P CB 1.548 33.287 31.700 0.065 0.000 0.961 143 V N -0.042 119.942 119.914 0.116 0.000 2.809 143 V HA 0.027 4.147 4.120 0.000 0.000 0.256 143 V C 0.852 177.027 176.094 0.135 0.000 1.080 143 V CA 1.615 63.998 62.300 0.139 0.000 1.102 143 V CB -1.695 30.266 31.823 0.230 0.000 0.705 143 V HN 0.723 nan 8.190 nan 0.000 0.475 144 T N -1.255 113.371 114.554 0.120 0.000 2.909 144 T HA 0.675 5.025 4.350 0.000 0.000 0.299 144 T C -1.153 173.629 174.700 0.137 0.000 1.073 144 T CA -0.424 61.736 62.100 0.099 0.000 0.999 144 T CB 2.420 71.322 68.868 0.057 0.000 1.098 144 T HN 0.541 nan 8.240 nan 0.000 0.477 145 H N 0.611 119.664 119.070 -0.030 0.000 3.128 145 H HA 0.440 4.996 4.556 0.000 0.000 0.336 145 H C 0.884 176.163 175.328 -0.082 0.000 1.026 145 H CA -0.733 55.293 56.048 -0.037 0.000 1.376 145 H CB 1.635 31.394 29.762 -0.005 0.000 1.882 145 H HN 0.540 nan 8.280 nan 0.000 0.479 146 R N 2.359 122.571 120.500 -0.480 0.000 2.119 146 R HA -0.140 4.200 4.340 0.000 0.000 0.246 146 R C 0.875 177.021 176.300 -0.256 0.000 1.146 146 R CA 1.894 57.753 56.100 -0.401 0.000 0.962 146 R CB 0.075 30.185 30.300 -0.316 0.000 0.863 146 R HN 0.792 nan 8.270 nan 0.000 0.442 147 E N -0.488 119.542 120.200 -0.284 0.000 2.478 147 E HA -0.075 4.275 4.350 0.000 0.000 0.198 147 E C 1.375 178.011 176.600 0.060 0.000 1.046 147 E CA 0.609 56.979 56.400 -0.050 0.000 0.870 147 E CB 0.406 30.116 29.700 0.017 0.000 0.818 147 E HN 0.145 nan 8.360 nan 0.000 0.527 148 V N 0.490 120.446 119.914 0.070 0.000 3.137 148 V HA 0.049 4.169 4.120 0.000 0.000 0.236 148 V C -0.035 176.121 176.094 0.102 0.000 1.260 148 V CA 0.236 62.603 62.300 0.112 0.000 1.244 148 V CB 0.502 32.418 31.823 0.155 0.000 1.016 148 V HN 0.250 nan 8.190 nan 0.000 0.477 149 N N -1.179 117.559 118.700 0.064 0.000 2.405 149 N HA 0.262 5.002 4.740 0.000 0.000 0.274 149 N C -0.610 174.896 175.510 -0.007 0.000 1.170 149 N CA -0.571 52.535 53.050 0.094 0.000 0.848 149 N CB 1.021 39.566 38.487 0.096 0.000 1.629 149 N HN 0.182 nan 8.380 nan 0.000 0.481 150 H N -0.599 118.494 119.070 0.038 0.000 2.784 150 H HA 0.542 5.098 4.556 0.000 0.000 0.273 150 H C -0.446 174.902 175.328 0.034 0.000 1.112 150 H CA -0.182 55.883 56.048 0.028 0.000 1.162 150 H CB 1.245 31.017 29.762 0.016 0.000 1.586 150 H HN 0.765 nan 8.280 nan 0.000 0.548 151 A N 1.264 124.171 122.820 0.146 0.000 2.520 151 A HA 0.571 4.891 4.320 0.000 0.000 0.298 151 A C -0.931 176.724 177.584 0.118 0.000 1.051 151 A CA -0.535 51.568 52.037 0.110 0.000 0.690 151 A CB 1.676 20.734 19.000 0.096 0.000 1.281 151 A HN 0.010 nan 8.150 nan 0.000 0.402 152 V N 0.331 120.325 119.914 0.134 0.000 2.735 152 V HA 0.795 4.915 4.120 0.000 0.000 0.310 152 V C -0.042 176.196 176.094 0.240 0.000 1.061 152 V CA -0.601 61.822 62.300 0.205 0.000 0.913 152 V CB 1.873 33.891 31.823 0.326 0.000 1.005 152 V HN 0.857 nan 8.190 nan 0.000 0.428 153 T N 4.176 118.896 114.554 0.278 0.000 2.792 153 T HA 0.689 5.039 4.350 0.000 0.000 0.280 153 T C -0.942 174.041 174.700 0.472 0.000 0.990 153 T CA -0.072 62.203 62.100 0.292 0.000 0.960 153 T CB 0.710 69.676 68.868 0.163 0.000 0.939 153 T HN 0.343 nan 8.240 nan 0.000 0.439 154 F N 4.430 124.467 119.950 0.146 0.000 2.422 154 F HA 0.739 5.266 4.527 0.000 0.000 0.333 154 F C 0.297 176.257 175.800 0.266 0.000 1.095 154 F CA -1.521 56.631 58.000 0.253 0.000 1.038 154 F CB 1.245 40.416 39.000 0.285 0.000 1.156 154 F HN 0.314 nan 8.300 nan 0.000 0.483 155 L N 0.037 121.509 121.223 0.416 0.000 2.630 155 L HA 0.718 5.058 4.340 0.000 0.000 0.258 155 L C -1.444 175.347 176.870 -0.130 0.000 1.072 155 L CA -0.658 54.301 54.840 0.198 0.000 0.885 155 L CB 1.848 43.953 42.059 0.076 0.000 1.502 155 L HN 0.525 nan 8.230 nan 0.000 0.406 156 T N 0.028 114.358 114.554 -0.373 0.000 2.807 156 T HA 0.717 5.067 4.350 0.000 0.000 0.279 156 T C 0.158 174.835 174.700 -0.038 0.000 0.993 156 T CA 0.306 62.173 62.100 -0.389 0.000 0.970 156 T CB 1.188 69.560 68.868 -0.828 0.000 0.950 156 T HN 1.099 nan 8.240 nan 0.000 0.441 157 G N 2.401 111.259 108.800 0.096 0.000 2.580 157 G HA2 0.589 4.549 3.960 0.000 0.000 0.278 157 G HA3 0.589 4.549 3.960 0.000 0.000 0.278 157 G C -0.539 174.550 174.900 0.314 0.000 1.212 157 G CA 0.105 45.338 45.100 0.222 0.000 0.939 157 G HN 1.044 nan 8.290 nan 0.000 0.513 165 P HA 0.604 nan 4.420 nan 0.000 0.282 165 P C -1.405 175.916 177.300 0.034 0.000 1.262 165 P CA 0.011 63.125 63.100 0.024 0.000 0.773 165 P CB 1.356 33.068 31.700 0.020 0.000 0.879 166 D N 1.775 122.208 120.400 0.054 0.000 2.414 166 D HA 0.128 4.768 4.640 0.000 0.000 0.232 166 D C 1.228 177.554 176.300 0.042 0.000 1.070 166 D CA -0.638 53.407 54.000 0.076 0.000 0.839 166 D CB 1.211 42.114 40.800 0.173 0.000 1.079 166 D HN 0.343 nan 8.370 nan 0.000 0.521 167 R N 3.130 123.638 120.500 0.013 0.000 2.328 167 R HA 0.091 4.431 4.340 0.000 0.000 0.207 167 R C 0.405 176.669 176.300 -0.060 0.000 1.056 167 R CA 0.527 56.619 56.100 -0.014 0.000 1.016 167 R CB -0.268 30.025 30.300 -0.011 0.000 0.872 167 R HN 0.337 nan 8.270 nan 0.000 0.471 168 I N 1.695 122.198 120.570 -0.112 0.000 2.474 168 I HA 0.017 4.187 4.170 0.000 0.000 0.287 168 I C -0.098 175.838 176.117 -0.301 0.000 1.048 168 I CA -0.484 60.633 61.300 -0.305 0.000 1.383 168 I CB 1.164 38.778 38.000 -0.643 0.000 1.412 168 I HN 0.250 nan 8.210 nan 0.000 0.531 169 N N 4.955 123.491 118.700 -0.274 0.000 2.555 169 N HA 0.097 4.837 4.740 0.000 0.000 0.244 169 N C 0.464 175.858 175.510 -0.193 0.000 1.114 169 N CA -0.398 52.560 53.050 -0.154 0.000 0.963 169 N CB 0.471 38.911 38.487 -0.079 0.000 1.276 169 N HN 0.519 nan 8.380 nan 0.000 0.510 170 W N 1.531 122.841 121.300 0.017 0.000 2.358 170 W HA -0.154 4.506 4.660 0.000 0.000 0.303 170 W C 2.451 178.981 176.519 0.020 0.000 1.208 170 W CA 0.213 57.569 57.345 0.018 0.000 1.274 170 W CB -0.090 29.378 29.460 0.013 0.000 1.138 170 W HN 0.571 nan 8.180 nan 0.000 0.515 171 Q N 0.627 120.562 119.800 0.226 0.000 2.077 171 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 171 Q C 2.316 178.370 176.000 0.091 0.000 0.989 171 Q CA 2.516 58.401 55.803 0.136 0.000 0.853 171 Q CB -1.218 27.577 28.738 0.094 0.000 0.907 171 Q HN 0.221 nan 8.270 nan 0.000 0.418 172 G N 0.160 108.990 108.800 0.050 0.000 2.491 172 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 172 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 172 G C 1.471 176.382 174.900 0.018 0.000 1.180 172 G CA 1.087 46.197 45.100 0.016 0.000 0.774 172 G HN 0.417 nan 8.290 nan 0.000 0.562 173 I N 1.660 122.228 120.570 -0.003 0.000 2.226 173 I HA -0.140 4.030 4.170 0.000 0.000 0.245 173 I C 3.231 179.406 176.117 0.098 0.000 1.100 173 I CA 1.291 62.600 61.300 0.017 0.000 1.374 173 I CB -0.190 37.760 38.000 -0.083 0.000 1.057 173 I HN 0.234 nan 8.210 nan 0.000 0.413 174 A N -0.740 122.169 122.820 0.148 0.000 1.908 174 A HA -0.109 4.211 4.320 0.000 0.000 0.218 174 A C 1.658 179.297 177.584 0.091 0.000 1.181 174 A CA 1.344 53.463 52.037 0.137 0.000 0.627 174 A CB -0.696 18.390 19.000 0.144 0.000 0.818 174 A HN 0.367 nan 8.150 nan 0.000 0.445 175 S N -0.315 115.430 115.700 0.075 0.000 2.523 175 S HA 0.447 4.917 4.470 0.000 0.000 0.275 175 S C 0.867 175.497 174.600 0.051 0.000 1.281 175 S CA -0.034 58.200 58.200 0.056 0.000 1.050 175 S CB 0.958 64.186 63.200 0.045 0.000 0.937 175 S HN 1.077 nan 8.310 nan 0.000 0.492 176 G N 3.164 111.994 108.800 0.050 0.000 2.256 176 G HA2 -0.157 3.803 3.960 0.000 0.000 0.269 176 G HA3 -0.157 3.803 3.960 0.000 0.000 0.269 176 G C -0.092 174.844 174.900 0.060 0.000 0.443 176 G CA 0.302 45.434 45.100 0.054 0.000 1.051 176 G HN 0.533 nan 8.290 nan 0.000 0.442 177 S N 2.534 118.279 115.700 0.074 0.000 2.530 177 S HA 0.544 5.014 4.470 0.000 0.000 0.322 177 S C -0.946 173.707 174.600 0.089 0.000 1.085 177 S CA -1.177 57.077 58.200 0.089 0.000 1.096 177 S CB 1.993 65.256 63.200 0.106 0.000 0.988 177 S HN 0.244 nan 8.310 nan 0.000 0.466 178 P HA -0.027 nan 4.420 nan 0.000 0.221 178 P C -0.204 177.143 177.300 0.078 0.000 1.145 178 P CA 0.713 63.861 63.100 0.081 0.000 0.795 178 P CB 0.161 31.912 31.700 0.086 0.000 0.775 179 V N 0.476 120.444 119.914 0.089 0.000 2.513 179 V HA 0.341 4.461 4.120 0.000 0.000 0.299 179 V C 0.129 176.279 176.094 0.092 0.000 1.035 179 V CA -0.624 61.725 62.300 0.081 0.000 0.889 179 V CB 2.052 33.928 31.823 0.088 0.000 0.988 179 V HN -0.178 nan 8.190 nan 0.000 0.440 180 I N 4.217 124.823 120.570 0.060 0.000 2.478 180 I HA 0.457 4.627 4.170 0.000 0.000 0.287 180 I C -0.855 175.255 176.117 -0.011 0.000 1.042 180 I CA -0.670 60.670 61.300 0.068 0.000 1.067 180 I CB 2.216 40.270 38.000 0.089 0.000 1.233 180 I HN 0.264 nan 8.210 nan 0.000 0.431 181 V N 7.076 126.955 119.914 -0.060 0.000 2.357 181 V HA 0.489 4.609 4.120 0.000 0.000 0.284 181 V C 0.003 176.006 176.094 -0.152 0.000 1.018 181 V CA -0.384 61.761 62.300 -0.258 0.000 0.841 181 V CB 1.474 32.885 31.823 -0.688 0.000 0.991 181 V HN 0.628 nan 8.190 nan 0.000 0.437 182 M N 5.375 124.880 119.600 -0.158 0.000 2.243 182 M HA 0.542 5.022 4.480 0.000 0.000 0.324 182 M C -1.474 174.759 176.300 -0.111 0.000 1.031 182 M CA -0.482 54.798 55.300 -0.034 0.000 0.949 182 M CB 1.956 34.553 32.600 -0.006 0.000 1.615 182 M HN 0.472 nan 8.290 nan 0.000 0.430 183 Y N 2.595 122.826 120.300 -0.114 0.000 2.361 183 Y HA 0.442 4.992 4.550 0.000 0.000 0.332 183 Y C 0.715 176.559 175.900 -0.094 0.000 1.101 183 Y CA -0.411 57.627 58.100 -0.103 0.000 1.137 183 Y CB 1.406 39.779 38.460 -0.145 0.000 1.207 183 Y HN 0.731 nan 8.280 nan 0.000 0.463 184 M N 1.078 120.738 119.600 0.101 0.000 2.297 184 M HA -0.297 4.183 4.480 0.000 0.000 0.200 184 M C 0.323 176.715 176.300 0.153 0.000 0.414 184 M CA 0.872 56.253 55.300 0.135 0.000 0.449 184 M CB -1.371 31.317 32.600 0.147 0.000 1.436 184 M HN 0.747 nan 8.290 nan 0.000 0.912 185 A N -0.885 121.998 122.820 0.104 0.000 2.252 185 A HA 0.175 4.495 4.320 0.000 0.000 0.213 185 A C 1.813 179.469 177.584 0.120 0.000 1.188 185 A CA 0.143 52.249 52.037 0.116 0.000 0.863 185 A CB 0.106 19.143 19.000 0.062 0.000 0.893 185 A HN 0.534 nan 8.150 nan 0.000 0.495 186 M N 0.064 119.729 119.600 0.108 0.000 2.180 186 M HA -0.154 4.326 4.480 0.000 0.000 0.260 186 M C 1.984 178.284 176.300 0.001 0.000 1.071 186 M CA 1.617 56.975 55.300 0.096 0.000 1.096 186 M CB -1.128 31.514 32.600 0.070 0.000 1.276 186 M HN 0.196 nan 8.290 nan 0.000 0.426 187 K N -0.045 120.289 120.400 -0.110 0.000 2.173 187 K HA -0.163 4.157 4.320 0.000 0.000 0.207 187 K C 1.559 177.947 176.600 -0.354 0.000 1.046 187 K CA 1.465 57.571 56.287 -0.302 0.000 0.929 187 K CB -0.514 31.673 32.500 -0.521 0.000 0.720 187 K HN 0.472 nan 8.250 nan 0.000 0.453 188 H N -1.467 117.608 119.070 0.009 0.000 2.592 188 H HA 0.118 4.674 4.556 0.000 0.000 0.279 188 H C 1.302 176.626 175.328 -0.007 0.000 1.089 188 H CA -0.260 55.784 56.048 -0.006 0.000 1.150 188 H CB 0.173 29.933 29.762 -0.004 0.000 1.575 188 H HN 0.005 nan 8.280 nan 0.000 0.547 189 I N 1.419 122.050 120.570 0.101 0.000 2.300 189 I HA -0.178 3.992 4.170 0.000 0.000 0.252 189 I C 2.324 178.467 176.117 0.044 0.000 1.119 189 I CA 1.295 62.653 61.300 0.096 0.000 1.384 189 I CB -0.541 37.567 38.000 0.180 0.000 1.062 189 I HN 0.282 nan 8.210 nan 0.000 0.426 190 G N -0.455 108.361 108.800 0.027 0.000 2.414 190 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 190 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 190 G C 1.748 176.620 174.900 -0.046 0.000 1.188 190 G CA 0.736 45.833 45.100 -0.004 0.000 0.783 190 G HN 0.575 nan 8.290 nan 0.000 0.537 191 A N 0.563 123.353 122.820 -0.050 0.000 1.933 191 A HA 0.078 4.398 4.320 0.000 0.000 0.218 191 A C 2.405 179.832 177.584 -0.262 0.000 1.175 191 A CA 1.205 53.166 52.037 -0.127 0.000 0.628 191 A CB -0.318 18.621 19.000 -0.101 0.000 0.814 191 A HN 0.391 nan 8.150 nan 0.000 0.444 192 I N 0.206 120.635 120.570 -0.236 0.000 2.202 192 I HA -0.226 3.944 4.170 0.000 0.000 0.242 192 I C 2.862 178.761 176.117 -0.363 0.000 1.091 192 I CA 1.877 62.930 61.300 -0.411 0.000 1.368 192 I CB -0.706 37.190 38.000 -0.173 0.000 1.058 192 I HN 0.531 nan 8.210 nan 0.000 0.410 193 T N -0.617 113.836 114.554 -0.168 0.000 2.867 193 T HA -0.059 4.292 4.350 0.000 0.000 0.268 193 T C 1.977 176.602 174.700 -0.126 0.000 1.057 193 T CA 0.916 62.952 62.100 -0.107 0.000 1.136 193 T CB -0.444 68.406 68.868 -0.030 0.000 0.874 193 T HN 0.338 nan 8.240 nan 0.000 0.466 194 A N 2.567 125.298 122.820 -0.149 0.000 1.902 194 A HA -0.116 4.204 4.320 0.000 0.000 0.217 194 A C 2.271 179.747 177.584 -0.180 0.000 1.181 194 A CA 1.764 53.720 52.037 -0.134 0.000 0.623 194 A CB -1.048 17.880 19.000 -0.120 0.000 0.818 194 A HN 0.705 nan 8.150 nan 0.000 0.443 195 N N -0.122 118.377 118.700 -0.336 0.000 2.106 195 N HA -0.059 4.681 4.740 0.000 0.000 0.188 195 N C 1.651 177.050 175.510 -0.185 0.000 1.029 195 N CA 1.270 54.081 53.050 -0.397 0.000 0.848 195 N CB -0.300 37.549 38.487 -1.062 0.000 1.007 195 N HN 0.412 nan 8.380 nan 0.000 0.423 196 L N 0.922 122.038 121.223 -0.178 0.000 2.012 196 L HA -0.180 4.160 4.340 0.000 0.000 0.210 196 L C 2.155 179.030 176.870 0.009 0.000 1.073 196 L CA 1.140 55.983 54.840 0.006 0.000 0.748 196 L CB -0.470 41.602 42.059 0.022 0.000 0.891 196 L HN 0.227 nan 8.230 nan 0.000 0.431 197 I N -0.179 120.374 120.570 -0.028 0.000 2.226 197 I HA -0.261 3.909 4.170 0.000 0.000 0.245 197 I C 2.790 178.904 176.117 -0.004 0.000 1.100 197 I CA 1.073 62.366 61.300 -0.011 0.000 1.374 197 I CB -0.464 37.524 38.000 -0.020 0.000 1.057 197 I HN 0.193 nan 8.210 nan 0.000 0.413 198 A N 0.697 123.506 122.820 -0.018 0.000 1.978 198 A HA -0.142 4.178 4.320 0.000 0.000 0.220 198 A C 2.202 179.801 177.584 0.026 0.000 1.170 198 A CA 1.896 53.930 52.037 -0.003 0.000 0.636 198 A CB -1.169 17.820 19.000 -0.019 0.000 0.810 198 A HN 0.492 nan 8.150 nan 0.000 0.448 199 G N -2.563 106.265 108.800 0.047 0.000 3.233 199 G HA2 0.405 4.365 3.960 0.000 0.000 0.227 199 G HA3 0.405 4.365 3.960 0.000 0.000 0.227 199 G C 1.006 175.943 174.900 0.060 0.000 1.175 199 G CA 0.511 45.655 45.100 0.074 0.000 0.781 199 G HN 1.595 nan 8.290 nan 0.000 0.542 200 G N -0.319 108.507 108.800 0.043 0.000 2.218 200 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 200 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 200 G C 0.629 175.551 174.900 0.036 0.000 0.994 200 G CA -0.526 44.596 45.100 0.037 0.000 0.637 200 G HN 0.399 nan 8.290 nan 0.000 0.505 201 R N 1.352 121.876 120.500 0.042 0.000 2.585 201 R HA 0.317 4.657 4.340 0.000 0.000 0.275 201 R C 0.851 177.167 176.300 0.026 0.000 1.018 201 R CA 0.596 56.719 56.100 0.038 0.000 1.072 201 R CB 0.801 31.127 30.300 0.044 0.000 0.953 201 R HN 0.457 nan 8.270 nan 0.000 0.419 202 S N 4.016 119.731 115.700 0.025 0.000 2.516 202 S HA 0.105 4.575 4.470 0.000 0.000 0.282 202 S C -1.336 173.274 174.600 0.017 0.000 1.286 202 S CA -1.337 56.875 58.200 0.020 0.000 1.066 202 S CB 0.719 63.932 63.200 0.021 0.000 0.884 202 S HN 0.294 nan 8.310 nan 0.000 0.491 203 P HA -0.132 nan 4.420 nan 0.000 0.218 203 P C 0.410 177.719 177.300 0.015 0.000 1.152 203 P CA 1.300 64.406 63.100 0.011 0.000 0.857 203 P CB 0.055 31.759 31.700 0.008 0.000 0.787 204 D N -1.238 119.172 120.400 0.016 0.000 2.340 204 D HA -0.017 4.623 4.640 0.000 0.000 0.220 204 D C 0.603 176.915 176.300 0.020 0.000 1.039 204 D CA 0.217 54.227 54.000 0.017 0.000 0.866 204 D CB -0.433 40.377 40.800 0.015 0.000 0.913 204 D HN 0.349 nan 8.370 nan 0.000 0.523 205 E N 1.918 122.131 120.200 0.021 0.000 2.415 205 E HA 0.041 4.391 4.350 0.000 0.000 0.263 205 E C -2.369 174.243 176.600 0.020 0.000 0.995 205 E CA -1.659 54.754 56.400 0.022 0.000 0.915 205 E CB 0.765 30.479 29.700 0.024 0.000 0.951 205 E HN -0.126 nan 8.360 nan 0.000 0.449 206 P HA -0.089 nan 4.420 nan 0.000 0.264 206 P C -1.076 176.228 177.300 0.006 0.000 1.193 206 P CA 0.151 63.261 63.100 0.017 0.000 0.763 206 P CB 0.723 32.431 31.700 0.015 0.000 0.810 207 V N 1.515 121.435 119.914 0.011 0.000 2.876 207 V HA 0.912 5.032 4.120 0.000 0.000 0.312 207 V C -1.316 174.773 176.094 -0.010 0.000 1.085 207 V CA -1.154 61.127 62.300 -0.031 0.000 0.945 207 V CB 2.111 33.893 31.823 -0.068 0.000 1.017 207 V HN 0.575 nan 8.190 nan 0.000 0.428 208 A N 4.636 127.404 122.820 -0.088 0.000 2.355 208 A HA 0.896 5.216 4.320 0.000 0.000 0.317 208 A C -1.178 176.314 177.584 -0.153 0.000 1.094 208 A CA -0.518 51.502 52.037 -0.028 0.000 0.764 208 A CB 1.118 20.104 19.000 -0.023 0.000 1.230 208 A HN 0.890 nan 8.150 nan 0.000 0.448 209 F N 1.508 121.437 119.950 -0.035 0.000 2.420 209 F HA 0.537 5.064 4.527 0.000 0.000 0.342 209 F C 0.103 175.876 175.800 -0.046 0.000 1.113 209 F CA -0.375 57.599 58.000 -0.043 0.000 1.059 209 F CB 2.210 41.188 39.000 -0.037 0.000 1.128 209 F HN 0.243 nan 8.300 nan 0.000 0.475 210 V N 3.413 123.374 119.914 0.079 0.000 2.380 210 V HA 0.275 4.395 4.120 0.000 0.000 0.286 210 V C -0.738 175.373 176.094 0.027 0.000 1.015 210 V CA -0.806 61.514 62.300 0.033 0.000 0.834 210 V CB 1.233 33.046 31.823 -0.017 0.000 1.009 210 V HN 0.846 nan 8.190 nan 0.000 0.428 211 C N 3.682 123.004 119.300 0.038 0.000 2.341 211 C HA 0.411 4.871 4.460 0.000 0.000 0.338 211 C C 1.114 176.107 174.990 0.005 0.000 1.257 211 C CA -0.748 58.286 59.018 0.026 0.000 1.883 211 C CB 0.234 27.991 27.740 0.028 0.000 2.334 211 C HN 1.062 nan 8.230 nan 0.000 0.524 212 N N 0.980 119.680 118.700 0.001 0.000 2.705 212 N HA -0.162 4.578 4.740 0.000 0.000 0.255 212 N C -0.017 175.480 175.510 -0.022 0.000 1.008 212 N CA 0.595 53.641 53.050 -0.007 0.000 0.742 212 N CB -0.544 37.941 38.487 -0.003 0.000 0.906 212 N HN 0.983 nan 8.380 nan 0.000 0.541 213 A N 0.728 123.529 122.820 -0.031 0.000 2.565 213 A HA 0.453 4.773 4.320 0.000 0.000 0.237 213 A C 1.519 179.036 177.584 -0.111 0.000 1.053 213 A CA 0.519 52.528 52.037 -0.046 0.000 0.755 213 A CB -0.109 18.865 19.000 -0.044 0.000 0.980 213 A HN 1.644 nan 8.150 nan 0.000 0.506 214 A N 1.451 124.189 122.820 -0.137 0.000 2.846 214 A HA 0.040 4.360 4.320 0.000 0.000 0.287 214 A C 0.689 178.179 177.584 -0.157 0.000 1.469 214 A CA 1.527 53.352 52.037 -0.354 0.000 0.757 214 A CB -2.448 16.016 19.000 -0.892 0.000 1.033 214 A HN 2.797 nan 8.150 nan 0.000 0.516 215 T N -4.574 109.952 114.554 -0.047 0.000 2.883 215 T HA 0.771 5.121 4.350 0.000 0.000 0.296 215 T C -1.426 173.276 174.700 0.005 0.000 1.117 215 T CA -0.967 61.124 62.100 -0.015 0.000 1.006 215 T CB 2.008 70.865 68.868 -0.018 0.000 1.191 215 T HN -0.004 nan 8.240 nan 0.000 0.508 216 P HA -0.179 nan 4.420 nan 0.000 0.217 216 P C 1.189 178.486 177.300 -0.006 0.000 1.151 216 P CA 1.324 64.426 63.100 0.003 0.000 0.849 216 P CB 0.020 31.723 31.700 0.005 0.000 0.787 217 Q N 0.151 119.947 119.800 -0.006 0.000 2.253 217 Q HA 0.017 4.358 4.340 0.000 0.000 0.210 217 Q C 0.677 176.671 176.000 -0.011 0.000 0.907 217 Q CA -0.048 55.750 55.803 -0.009 0.000 0.948 217 Q CB -0.399 28.335 28.738 -0.007 0.000 1.033 217 Q HN 0.390 nan 8.270 nan 0.000 0.471 218 Q N 0.995 120.788 119.800 -0.012 0.000 2.300 218 Q HA 0.354 4.694 4.340 0.000 0.000 0.280 218 Q C -1.203 174.787 176.000 -0.016 0.000 1.033 218 Q CA 0.246 56.041 55.803 -0.013 0.000 0.903 218 Q CB 0.613 29.343 28.738 -0.013 0.000 1.195 218 Q HN 0.406 nan 8.270 nan 0.000 0.386 219 A N 3.868 126.683 122.820 -0.009 0.000 2.393 219 A HA 0.651 4.971 4.320 0.000 0.000 0.306 219 A C -1.414 176.174 177.584 0.007 0.000 1.050 219 A CA -0.650 51.382 52.037 -0.008 0.000 0.724 219 A CB 1.836 20.829 19.000 -0.011 0.000 1.248 219 A HN 0.520 nan 8.150 nan 0.000 0.424 220 V N 2.951 122.868 119.914 0.006 0.000 2.531 220 V HA 0.502 4.622 4.120 0.000 0.000 0.301 220 V C -0.480 175.636 176.094 0.036 0.000 1.034 220 V CA -0.567 61.750 62.300 0.028 0.000 0.865 220 V CB 1.637 33.465 31.823 0.008 0.000 0.995 220 V HN 0.827 nan 8.190 nan 0.000 0.424 221 L N 4.340 125.615 121.223 0.085 0.000 2.305 221 L HA 0.625 4.965 4.340 0.000 0.000 0.284 221 L C -0.209 176.742 176.870 0.135 0.000 1.013 221 L CA -0.273 54.615 54.840 0.081 0.000 0.819 221 L CB 1.747 43.822 42.059 0.026 0.000 1.227 221 L HN 0.758 nan 8.230 nan 0.000 0.417 222 E N 3.821 124.068 120.200 0.078 0.000 2.197 222 E HA 0.496 4.846 4.350 0.000 0.000 0.281 222 E C -0.783 175.863 176.600 0.077 0.000 0.995 222 E CA -0.378 56.066 56.400 0.075 0.000 0.808 222 E CB 2.090 31.813 29.700 0.038 0.000 1.093 222 E HN 0.602 nan 8.360 nan 0.000 0.394 223 T N 0.703 115.314 114.554 0.095 0.000 2.611 223 T HA 0.414 4.764 4.350 0.000 0.000 0.269 223 T C -0.758 173.984 174.700 0.071 0.000 1.032 223 T CA -0.489 61.666 62.100 0.093 0.000 1.178 223 T CB 1.796 70.763 68.868 0.166 0.000 1.651 223 T HN 0.379 nan 8.240 nan 0.000 0.456 224 T N 0.380 114.980 114.554 0.077 0.000 2.942 224 T HA 0.443 4.793 4.350 0.000 0.000 0.327 224 T C 0.791 175.524 174.700 0.055 0.000 1.360 224 T CA -0.613 61.517 62.100 0.049 0.000 1.055 224 T CB 1.400 70.290 68.868 0.036 0.000 1.261 224 T HN 0.437 nan 8.240 nan 0.000 0.485 225 L N 1.870 123.114 121.223 0.035 0.000 2.012 225 L HA -0.122 4.218 4.340 0.000 0.000 0.210 225 L C 2.876 179.763 176.870 0.030 0.000 1.073 225 L CA 2.095 56.953 54.840 0.029 0.000 0.748 225 L CB -0.512 41.555 42.059 0.013 0.000 0.891 225 L HN 0.856 nan 8.230 nan 0.000 0.431 226 A N 0.023 122.856 122.820 0.021 0.000 1.902 226 A HA -0.197 4.123 4.320 0.000 0.000 0.217 226 A C 2.272 179.867 177.584 0.018 0.000 1.181 226 A CA 1.564 53.608 52.037 0.013 0.000 0.623 226 A CB -0.453 18.552 19.000 0.008 0.000 0.818 226 A HN 0.397 nan 8.150 nan 0.000 0.443 227 R N -0.522 119.994 120.500 0.027 0.000 2.299 227 R HA 0.223 4.563 4.340 0.000 0.000 0.197 227 R C 2.201 178.520 176.300 0.031 0.000 0.971 227 R CA 0.592 56.705 56.100 0.021 0.000 1.030 227 R CB -0.307 30.003 30.300 0.017 0.000 0.932 227 R HN 0.491 nan 8.270 nan 0.000 0.477 228 A N 2.156 125.024 122.820 0.079 0.000 1.883 228 A HA -0.268 4.052 4.320 0.000 0.000 0.217 228 A C 2.126 179.734 177.584 0.039 0.000 1.186 228 A CA 1.793 53.921 52.037 0.153 0.000 0.624 228 A CB -0.402 18.788 19.000 0.317 0.000 0.822 228 A HN 0.459 nan 8.150 nan 0.000 0.444 229 E N -0.114 120.106 120.200 0.034 0.000 2.072 229 E HA -0.092 4.258 4.350 0.000 0.000 0.191 229 E C 2.104 178.669 176.600 -0.057 0.000 0.985 229 E CA 1.150 57.545 56.400 -0.007 0.000 0.801 229 E CB -0.331 29.371 29.700 0.004 0.000 0.750 229 E HN 0.493 nan 8.360 nan 0.000 0.452 230 A N 1.400 124.193 122.820 -0.045 0.000 1.877 230 A HA -0.218 4.102 4.320 0.000 0.000 0.216 230 A C 1.905 179.438 177.584 -0.084 0.000 1.186 230 A CA 1.933 53.937 52.037 -0.054 0.000 0.620 230 A CB -0.648 18.331 19.000 -0.035 0.000 0.822 230 A HN 0.318 nan 8.150 nan 0.000 0.443 231 D N -0.591 119.752 120.400 -0.094 0.000 2.097 231 D HA -0.096 4.544 4.640 0.000 0.000 0.197 231 D C 2.047 178.220 176.300 -0.211 0.000 0.984 231 D CA 1.247 55.174 54.000 -0.122 0.000 0.826 231 D CB -0.705 40.041 40.800 -0.090 0.000 0.973 231 D HN 0.121 nan 8.370 nan 0.000 0.460 232 V N 1.217 120.917 119.914 -0.356 0.000 2.282 232 V HA -0.330 3.790 4.120 0.000 0.000 0.249 232 V C 2.388 178.329 176.094 -0.256 0.000 1.057 232 V CA 2.270 64.286 62.300 -0.473 0.000 1.032 232 V CB -0.721 30.658 31.823 -0.741 0.000 0.645 232 V HN 0.228 nan 8.190 nan 0.000 0.447 233 A N -0.509 122.204 122.820 -0.179 0.000 1.865 233 A HA -0.195 4.125 4.320 0.000 0.000 0.217 233 A C 2.432 179.954 177.584 -0.103 0.000 1.191 233 A CA 2.564 54.530 52.037 -0.118 0.000 0.623 233 A CB -1.119 17.828 19.000 -0.087 0.000 0.826 233 A HN 0.731 nan 8.150 nan 0.000 0.444 234 A N -0.267 122.494 122.820 -0.099 0.000 1.892 234 A HA 0.084 4.404 4.320 0.000 0.000 0.218 234 A C 2.458 179.994 177.584 -0.080 0.000 1.188 234 A CA 2.411 54.401 52.037 -0.078 0.000 0.631 234 A CB -1.063 17.896 19.000 -0.068 0.000 0.822 234 A HN 1.239 nan 8.150 nan 0.000 0.447 235 A N -2.027 120.730 122.820 -0.105 0.000 2.168 235 A HA 0.358 4.678 4.320 0.000 0.000 0.215 235 A C 1.969 179.501 177.584 -0.088 0.000 1.152 235 A CA 1.407 53.386 52.037 -0.097 0.000 0.716 235 A CB -1.038 17.889 19.000 -0.122 0.000 0.794 235 A HN 2.044 nan 8.150 nan 0.000 0.465 236 G N -1.933 106.811 108.800 -0.094 0.000 2.143 236 G HA2 -0.178 3.782 3.960 0.000 0.000 0.248 236 G HA3 -0.178 3.782 3.960 0.000 0.000 0.248 236 G C -0.097 174.756 174.900 -0.078 0.000 0.991 236 G CA 0.226 45.281 45.100 -0.076 0.000 0.689 236 G HN 0.338 nan 8.290 nan 0.000 0.522 237 L N 0.734 121.891 121.223 -0.110 0.000 2.439 237 L HA 0.549 4.889 4.340 0.000 0.000 0.269 237 L C 0.642 177.471 176.870 -0.068 0.000 1.179 237 L CA 0.082 54.865 54.840 -0.094 0.000 0.828 237 L CB 0.741 42.718 42.059 -0.137 0.000 1.106 237 L HN 0.277 nan 8.230 nan 0.000 0.467 238 E N 2.571 122.752 120.200 -0.031 0.000 2.343 238 E HA 0.438 4.788 4.350 0.000 0.000 0.270 238 E C -2.428 174.180 176.600 0.014 0.000 0.895 238 E CA -1.931 54.462 56.400 -0.012 0.000 0.767 238 E CB 1.340 31.034 29.700 -0.010 0.000 1.248 238 E HN 0.287 nan 8.360 nan 0.000 0.440 239 P HA 0.031 nan 4.420 nan 0.000 0.267 239 P C -2.303 175.018 177.300 0.034 0.000 1.195 239 P CA -0.589 62.535 63.100 0.039 0.000 0.773 239 P CB -0.435 31.292 31.700 0.045 0.000 0.837 240 P HA 0.380 nan 4.420 nan 0.000 0.286 240 P C -1.346 175.969 177.300 0.025 0.000 1.269 240 P CA -0.209 62.914 63.100 0.039 0.000 0.787 240 P CB 1.053 32.779 31.700 0.043 0.000 0.920 241 A N 4.021 126.854 122.820 0.023 0.000 2.454 241 A HA 0.708 5.028 4.320 0.000 0.000 0.302 241 A C -0.742 176.792 177.584 -0.082 0.000 1.079 241 A CA -0.767 51.278 52.037 0.013 0.000 0.731 241 A CB 1.282 20.349 19.000 0.110 0.000 1.299 241 A HN 0.428 nan 8.150 nan 0.000 0.413 242 I N 2.023 122.508 120.570 -0.141 0.000 2.377 242 I HA 0.364 4.534 4.170 0.000 0.000 0.293 242 I C -0.576 175.378 176.117 -0.272 0.000 0.987 242 I CA -0.464 60.667 61.300 -0.281 0.000 1.185 242 I CB 1.517 39.314 38.000 -0.338 0.000 1.341 242 I HN 0.318 nan 8.210 nan 0.000 0.455 243 V N 7.107 126.816 119.914 -0.343 0.000 2.347 243 V HA 0.350 4.470 4.120 0.000 0.000 0.280 243 V C -0.014 175.869 176.094 -0.352 0.000 1.021 243 V CA -0.769 61.235 62.300 -0.494 0.000 0.847 243 V CB 2.163 33.641 31.823 -0.575 0.000 0.990 243 V HN 0.499 nan 8.190 nan 0.000 0.444 244 V N 6.940 126.669 119.914 -0.308 0.000 2.417 244 V HA 0.620 4.740 4.120 0.000 0.000 0.291 244 V C -0.390 175.617 176.094 -0.146 0.000 1.024 244 V CA -0.190 61.995 62.300 -0.191 0.000 0.861 244 V CB 1.985 33.724 31.823 -0.140 0.000 0.985 244 V HN 0.646 nan 8.190 nan 0.000 0.436 245 V N 6.868 126.730 119.914 -0.088 0.000 2.435 245 V HA 1.009 5.129 4.120 0.000 0.000 0.290 245 V C 0.589 176.679 176.094 -0.006 0.000 1.030 245 V CA 0.509 62.783 62.300 -0.043 0.000 0.881 245 V CB 0.700 32.515 31.823 -0.013 0.000 0.983 245 V HN 1.513 nan 8.190 nan 0.000 0.445 246 G N 3.621 112.423 108.800 0.003 0.000 2.392 246 G HA2 -0.002 3.959 3.960 0.000 0.000 0.677 246 G HA3 -0.002 3.959 3.960 0.000 0.000 0.677 246 G C -0.025 174.888 174.900 0.022 0.000 1.334 246 G CA -0.522 44.592 45.100 0.023 0.000 0.961 246 G HN 0.466 nan 8.290 nan 0.000 0.616 247 E N -0.310 119.910 120.200 0.034 0.000 2.273 247 E HA -0.184 4.166 4.350 0.000 0.000 0.198 247 E C 2.879 179.491 176.600 0.019 0.000 1.002 247 E CA 1.665 58.084 56.400 0.032 0.000 0.828 247 E CB -0.406 29.322 29.700 0.047 0.000 0.747 247 E HN 1.159 nan 8.360 nan 0.000 0.491 248 V N -1.479 118.448 119.914 0.021 0.000 2.568 248 V HA -0.217 3.903 4.120 0.000 0.000 0.253 248 V C 2.348 178.433 176.094 -0.016 0.000 1.072 248 V CA 1.352 63.651 62.300 -0.002 0.000 1.084 248 V CB -1.153 30.681 31.823 0.018 0.000 0.676 248 V HN 0.015 nan 8.190 nan 0.000 0.469 249 V N 0.710 120.620 119.914 -0.007 0.000 2.380 249 V HA -0.281 3.839 4.120 0.000 0.000 0.251 249 V C 2.926 179.016 176.094 -0.008 0.000 1.063 249 V CA 2.615 64.910 62.300 -0.009 0.000 1.055 249 V CB -1.045 30.774 31.823 -0.007 0.000 0.657 249 V HN 0.535 nan 8.190 nan 0.000 0.455 250 R N -0.498 119.997 120.500 -0.008 0.000 2.241 250 R HA -0.037 4.303 4.340 0.000 0.000 0.224 250 R C 2.118 178.405 176.300 -0.022 0.000 1.101 250 R CA 0.955 57.050 56.100 -0.008 0.000 0.995 250 R CB -0.319 29.980 30.300 -0.000 0.000 0.870 250 R HN 0.461 nan 8.270 nan 0.000 0.463 251 L N 0.039 121.236 121.223 -0.043 0.000 2.291 251 L HA -0.075 4.265 4.340 0.000 0.000 0.214 251 L C 2.605 179.457 176.870 -0.030 0.000 1.120 251 L CA 0.733 55.534 54.840 -0.066 0.000 0.799 251 L CB -0.337 41.639 42.059 -0.138 0.000 0.925 251 L HN 0.136 nan 8.230 nan 0.000 0.446 252 R N 1.219 121.710 120.500 -0.015 0.000 2.096 252 R HA -0.240 4.100 4.340 0.000 0.000 0.240 252 R C 2.278 178.577 176.300 -0.002 0.000 1.139 252 R CA 1.848 57.946 56.100 -0.003 0.000 0.952 252 R CB -0.398 29.899 30.300 -0.004 0.000 0.854 252 R HN 0.284 nan 8.270 nan 0.000 0.436 253 A N 0.005 122.822 122.820 -0.004 0.000 2.024 253 A HA -0.089 4.231 4.320 0.000 0.000 0.220 253 A C 2.213 179.799 177.584 0.003 0.000 1.164 253 A CA 1.806 53.842 52.037 -0.001 0.000 0.643 253 A CB -0.597 18.402 19.000 -0.001 0.000 0.806 253 A HN 0.621 nan 8.150 nan 0.000 0.451 254 A N -1.689 121.133 122.820 0.003 0.000 2.140 254 A HA 0.489 4.809 4.320 0.000 0.000 0.209 254 A C 1.621 179.220 177.584 0.025 0.000 1.181 254 A CA 0.448 52.490 52.037 0.008 0.000 0.824 254 A CB 0.049 19.047 19.000 -0.002 0.000 0.879 254 A HN 0.381 nan 8.150 nan 0.000 0.480 255 L N -0.419 120.825 121.223 0.035 0.000 2.766 255 L HA 0.150 4.490 4.340 0.000 0.000 0.242 255 L C 0.074 177.032 176.870 0.146 0.000 1.136 255 L CA -0.112 54.779 54.840 0.085 0.000 0.933 255 L CB 0.342 42.444 42.059 0.073 0.000 1.241 255 L HN 0.163 nan 8.230 nan 0.000 0.522 256 D N 1.580 122.017 120.400 0.062 0.000 2.479 256 D HA -0.117 4.523 4.640 0.000 0.000 0.253 256 D C 1.236 177.535 176.300 -0.002 0.000 1.278 256 D CA -0.071 53.919 54.000 -0.016 0.000 1.145 256 D CB 0.192 40.963 40.800 -0.049 0.000 1.118 256 D HN 0.319 nan 8.370 nan 0.000 0.513 257 W N 2.852 124.121 121.300 -0.051 0.000 2.658 257 W HA 0.032 4.692 4.660 0.000 0.000 0.263 257 W C 1.031 177.511 176.519 -0.065 0.000 1.274 257 W CA -0.179 57.129 57.345 -0.061 0.000 1.343 257 W CB -0.678 28.732 29.460 -0.083 0.000 1.106 257 W HN 0.222 nan 8.180 nan 0.000 0.615 258 I N 1.706 121.800 120.570 -0.793 0.000 2.617 258 I HA 0.039 4.209 4.170 0.000 0.000 0.256 258 I C 2.114 178.063 176.117 -0.280 0.000 1.167 258 I CA 1.234 62.131 61.300 -0.672 0.000 1.469 258 I CB -0.563 36.895 38.000 -0.904 0.000 1.098 258 I HN -0.009 nan 8.210 nan 0.000 0.436 259 G N 0.987 109.662 108.800 -0.208 0.000 3.741 259 G HA2 0.587 4.547 3.960 0.000 0.000 0.263 259 G HA3 0.587 4.547 3.960 0.000 0.000 0.263 259 G C -0.059 174.813 174.900 -0.046 0.000 1.175 259 G CA 0.334 45.373 45.100 -0.102 0.000 1.642 259 G HN 0.319 nan 8.290 nan 0.000 0.644 263 G N 2.356 111.154 108.800 -0.002 0.000 3.026 263 G HA2 -0.165 3.795 3.960 0.000 0.000 0.252 263 G HA3 -0.165 3.795 3.960 0.000 0.000 0.252 263 G C -0.380 174.519 174.900 -0.002 0.000 1.070 263 G CA -0.170 44.931 45.100 0.001 0.000 1.183 263 G HN 0.201 nan 8.290 nan 0.000 0.571 264 R N 1.188 121.687 120.500 -0.001 0.000 2.476 264 R HA 0.415 4.755 4.340 0.000 0.000 0.305 264 R C -0.070 176.232 176.300 0.004 0.000 0.965 264 R CA -0.954 55.144 56.100 -0.003 0.000 0.867 264 R CB 0.837 31.130 30.300 -0.011 0.000 1.176 264 R HN 0.187 nan 8.270 nan 0.000 0.447 265 K N 5.278 125.680 120.400 0.004 0.000 2.245 265 K HA 0.034 4.354 4.320 0.000 0.000 0.281 265 K C -0.390 176.215 176.600 0.008 0.000 1.079 265 K CA -0.305 55.986 56.287 0.007 0.000 1.000 265 K CB 0.184 32.687 32.500 0.005 0.000 1.038 265 K HN 0.360 nan 8.250 nan 0.000 0.430 266 L N 3.445 124.676 121.223 0.013 0.000 2.455 266 L HA 0.042 4.382 4.340 0.000 0.000 0.272 266 L C 0.836 177.713 176.870 0.012 0.000 1.174 266 L CA 0.664 55.514 54.840 0.015 0.000 0.869 266 L CB 0.512 42.587 42.059 0.025 0.000 1.130 266 L HN 0.657 nan 8.230 nan 0.000 0.474 267 A N 3.618 126.444 122.820 0.010 0.000 2.256 267 A HA 0.786 5.106 4.320 0.000 0.000 0.276 267 A C -0.126 177.464 177.584 0.010 0.000 1.259 267 A CA 0.241 52.283 52.037 0.008 0.000 0.813 267 A CB 0.090 19.094 19.000 0.006 0.000 1.200 267 A HN 0.881 nan 8.150 nan 0.000 0.506 268 A N -0.386 122.439 122.820 0.009 0.000 2.359 268 A HA 0.668 4.988 4.320 0.000 0.000 0.303 268 A C -0.998 176.593 177.584 0.012 0.000 1.066 268 A CA -0.367 51.677 52.037 0.011 0.000 0.730 268 A CB 1.312 20.320 19.000 0.013 0.000 1.211 268 A HN 0.797 nan 8.150 nan 0.000 0.439 269 D N 0.000 120.407 120.400 0.012 0.000 6.856 269 D HA 0.000 4.640 4.640 0.000 0.000 0.175 269 D CA 0.000 54.009 54.000 0.015 0.000 0.868 269 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 269 D HN 0.000 nan 8.370 nan 0.000 0.683