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 2zu8_1_B DATA FIRST_RESID 2 DATA SEQUENCE LLEAPVYKEI FGAVTIHEVQ KVIKXDTXXX XXXXXTISNI PREKIYDLLG DATA SEQUENCE KXAVIVPXKN EKLHLVDGVL KAIPHKCPII IVSNSKREGP NRYKLEVDLI DATA SEQUENCE RHFYNLTHSK IIXIHQKDPG LAKAFKEVGY TDILDENGXI RSGKGEGXLV DATA SEQUENCE GLLLAKAIGA EYVGFVDADN YIPGAVNEYV KDYAAGFLXS ESEYTXVRLH DATA SEQUENCE WXXXXXXXXX XXXXXXXXRV SEITNHYLNL LVSEHTAFET TIXVTGNAGE DATA SEQUENCE HAXTXKLAEI LPFSTGYSIE PYEIVYILER FGKWENVEEF KDVFDQGIEI DATA SEQUENCE FQIETLNPHF HEDKGKEHVK EXLLLSLATI YHSKLATDNL RKRILKDLRD DATA SEQUENCE HGILGENEEP PKPLVXRPIK EIPIKEWXDI VEGNSETLLR FEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.865 176.870 -0.008 0.000 1.165 2 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 2 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 3 L N 1.015 122.232 121.223 -0.010 0.000 2.359 3 L HA 0.571 4.907 4.340 -0.006 0.000 0.256 3 L C 0.104 176.975 176.870 0.002 0.000 1.026 3 L CA -0.770 54.068 54.840 -0.004 0.000 0.828 3 L CB 1.964 44.013 42.059 -0.017 0.000 1.406 3 L HN 0.612 nan 8.230 nan 0.000 0.413 4 E N 0.757 120.966 120.200 0.014 0.000 2.398 4 E HA 0.357 4.704 4.350 -0.006 0.000 0.263 4 E C -0.127 176.477 176.600 0.006 0.000 1.046 4 E CA -0.281 56.129 56.400 0.017 0.000 0.908 4 E CB 1.088 30.810 29.700 0.036 0.000 0.963 4 E HN 0.640 nan 8.360 nan 0.000 0.431 5 A N 4.287 127.100 122.820 -0.011 0.000 2.371 5 A HA 0.239 4.556 4.320 -0.006 0.000 0.257 5 A C -1.964 175.603 177.584 -0.029 0.000 1.089 5 A CA -1.376 50.648 52.037 -0.022 0.000 0.794 5 A CB 0.020 18.998 19.000 -0.038 0.000 1.029 5 A HN 0.430 nan 8.150 nan 0.000 0.488 6 P HA 0.088 nan 4.420 nan 0.000 0.244 6 P C 0.637 177.920 177.300 -0.028 0.000 1.723 6 P CA 0.074 63.189 63.100 0.025 0.000 1.110 6 P CB -0.002 31.701 31.700 0.005 0.000 1.972 7 V N 1.515 121.308 119.914 -0.202 0.000 2.346 7 V HA -0.116 4.001 4.120 -0.006 0.000 0.244 7 V C 0.953 176.702 176.094 -0.575 0.000 1.037 7 V CA 1.614 63.594 62.300 -0.533 0.000 1.029 7 V CB -1.009 30.177 31.823 -1.061 0.000 0.663 7 V HN 0.226 nan 8.190 nan 0.000 0.454 8 Y N 0.541 120.879 120.300 0.063 0.000 2.631 8 Y HA 0.731 5.277 4.550 -0.006 0.000 0.328 8 Y C 0.223 176.121 175.900 -0.003 0.000 1.118 8 Y CA -1.610 56.501 58.100 0.018 0.000 1.206 8 Y CB 1.017 39.479 38.460 0.002 0.000 1.337 8 Y HN 0.229 nan 8.280 nan 0.000 0.515 9 K N -1.230 119.224 120.400 0.091 0.000 3.255 9 K HA 0.433 4.750 4.320 -0.006 0.000 0.324 9 K C -2.008 174.497 176.600 -0.159 0.000 1.085 9 K CA -1.146 55.081 56.287 -0.099 0.000 0.804 9 K CB 1.233 33.528 32.500 -0.341 0.000 1.480 9 K HN 0.632 nan 8.250 nan 0.000 0.406 10 E N 0.463 120.507 120.200 -0.259 0.000 2.288 10 E HA 0.564 4.911 4.350 -0.006 0.000 0.268 10 E C -1.080 175.147 176.600 -0.621 0.000 0.885 10 E CA -1.003 55.153 56.400 -0.407 0.000 0.767 10 E CB 2.545 32.025 29.700 -0.366 0.000 1.220 10 E HN 0.371 nan 8.360 nan 0.000 0.427 11 I N 2.708 122.822 120.570 -0.760 0.000 2.468 11 I HA 0.299 4.466 4.170 -0.006 0.000 0.285 11 I C -1.345 174.349 176.117 -0.706 0.000 1.039 11 I CA -0.610 60.316 61.300 -0.625 0.000 1.074 11 I CB 0.818 38.648 38.000 -0.282 0.000 1.228 11 I HN 0.371 nan 8.210 nan 0.000 0.436 12 F N 4.786 124.691 119.950 -0.076 0.000 2.347 12 F HA 0.672 5.195 4.527 -0.006 0.000 0.366 12 F C 1.119 176.810 175.800 -0.182 0.000 1.107 12 F CA -0.536 57.409 58.000 -0.093 0.000 1.058 12 F CB 1.130 40.069 39.000 -0.102 0.000 1.236 12 F HN 0.722 nan 8.300 nan 0.000 0.456 13 G N 2.359 111.106 108.800 -0.088 0.000 2.596 13 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.304 13 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.304 13 G C 0.836 175.362 174.900 -0.622 0.000 1.189 13 G CA 0.263 45.004 45.100 -0.599 0.000 0.986 13 G HN 1.189 nan 8.290 nan 0.000 0.548 14 A N -0.505 121.869 122.820 -0.744 0.000 2.415 14 A HA 0.631 4.948 4.320 -0.006 0.000 0.248 14 A C 0.485 177.946 177.584 -0.206 0.000 1.299 14 A CA 1.110 52.930 52.037 -0.361 0.000 0.899 14 A CB 0.028 18.811 19.000 -0.362 0.000 0.997 14 A HN 1.466 nan 8.150 nan 0.000 0.506 15 V N 0.690 120.509 119.914 -0.158 0.000 2.370 15 V HA 0.389 4.505 4.120 -0.006 0.000 0.283 15 V C -0.100 175.934 176.094 -0.101 0.000 1.023 15 V CA -0.302 61.938 62.300 -0.101 0.000 0.857 15 V CB 1.301 33.111 31.823 -0.022 0.000 0.985 15 V HN 0.251 nan 8.190 nan 0.000 0.443 16 T N 6.546 121.019 114.554 -0.135 0.000 2.756 16 T HA 0.595 4.942 4.350 -0.006 0.000 0.290 16 T C -0.168 174.363 174.700 -0.282 0.000 0.985 16 T CA -0.073 61.878 62.100 -0.247 0.000 0.955 16 T CB 0.519 69.211 68.868 -0.294 0.000 0.930 16 T HN 0.422 nan 8.240 nan 0.000 0.451 17 I N 4.487 124.898 120.570 -0.264 0.000 2.328 17 I HA 0.273 4.440 4.170 -0.006 0.000 0.287 17 I C 0.487 176.450 176.117 -0.257 0.000 1.012 17 I CA -0.874 60.325 61.300 -0.169 0.000 1.195 17 I CB 0.745 38.755 38.000 0.017 0.000 1.350 17 I HN 0.507 nan 8.210 nan 0.000 0.464 18 H N 5.013 123.974 119.070 -0.181 0.000 2.615 18 H HA 0.177 4.729 4.556 -0.006 0.000 0.363 18 H C -0.132 175.172 175.328 -0.040 0.000 1.148 18 H CA -0.088 55.872 56.048 -0.147 0.000 1.401 18 H CB 1.419 31.016 29.762 -0.275 0.000 1.461 18 H HN 0.571 nan 8.280 nan 0.000 0.588 19 E N 1.528 121.811 120.200 0.139 0.000 2.373 19 E HA 0.063 4.410 4.350 -0.006 0.000 0.267 19 E C -0.234 176.443 176.600 0.128 0.000 1.032 19 E CA -0.471 56.000 56.400 0.118 0.000 0.889 19 E CB 1.118 30.912 29.700 0.156 0.000 0.984 19 E HN 0.273 nan 8.360 nan 0.000 0.425 20 V N 4.152 124.122 119.914 0.093 0.000 2.681 20 V HA -0.133 3.984 4.120 -0.006 0.000 0.306 20 V C -0.553 175.606 176.094 0.108 0.000 1.077 20 V CA 0.923 63.281 62.300 0.096 0.000 1.224 20 V CB 0.535 32.401 31.823 0.071 0.000 0.879 20 V HN 0.712 nan 8.190 nan 0.000 0.494 21 Q N 5.492 125.360 119.800 0.112 0.000 2.316 21 Q HA 0.492 4.828 4.340 -0.006 0.000 0.264 21 Q C -0.811 175.237 176.000 0.080 0.000 0.987 21 Q CA -0.586 55.273 55.803 0.094 0.000 0.852 21 Q CB 2.180 30.973 28.738 0.092 0.000 1.287 21 Q HN 0.689 nan 8.270 nan 0.000 0.448 22 K N 0.971 121.411 120.400 0.067 0.000 2.143 22 K HA 0.383 4.700 4.320 -0.006 0.000 0.272 22 K C -0.742 175.885 176.600 0.045 0.000 1.001 22 K CA -0.563 55.760 56.287 0.060 0.000 0.915 22 K CB 1.444 33.976 32.500 0.054 0.000 1.047 22 K HN 0.289 nan 8.250 nan 0.000 0.458 23 V N 4.866 124.806 119.914 0.043 0.000 2.555 23 V HA 0.031 4.147 4.120 -0.006 0.000 0.286 23 V C 1.111 177.219 176.094 0.023 0.000 1.044 23 V CA 0.412 62.728 62.300 0.027 0.000 1.026 23 V CB 0.722 32.561 31.823 0.026 0.000 0.981 23 V HN 0.733 nan 8.190 nan 0.000 0.480 24 I N 2.906 123.485 120.570 0.014 0.000 2.947 24 I HA 0.170 4.337 4.170 -0.006 0.000 0.263 24 I C 1.060 177.181 176.117 0.008 0.000 1.130 24 I CA 0.511 61.819 61.300 0.013 0.000 1.448 24 I CB 0.328 38.335 38.000 0.012 0.000 1.222 24 I HN 0.524 nan 8.210 nan 0.000 0.453 38 I N 1.969 122.534 120.570 -0.009 0.000 2.689 38 I HA 0.745 4.912 4.170 -0.006 0.000 0.299 38 I C -0.961 175.150 176.117 -0.010 0.000 1.059 38 I CA -0.360 60.937 61.300 -0.006 0.000 1.055 38 I CB 2.373 40.373 38.000 -0.000 0.000 1.243 38 I HN 0.058 nan 8.210 nan 0.000 0.425 39 S N 4.615 120.308 115.700 -0.012 0.000 2.549 39 S HA 0.534 5.000 4.470 -0.006 0.000 0.297 39 S C -0.709 173.881 174.600 -0.017 0.000 1.115 39 S CA -0.607 57.583 58.200 -0.016 0.000 1.059 39 S CB 1.135 64.320 63.200 -0.025 0.000 1.046 39 S HN 0.595 nan 8.310 nan 0.000 0.506 40 N N 1.661 120.351 118.700 -0.016 0.000 2.573 40 N HA 0.416 5.152 4.740 -0.006 0.000 0.262 40 N C -1.861 173.639 175.510 -0.016 0.000 1.029 40 N CA -0.383 52.658 53.050 -0.014 0.000 0.882 40 N CB 0.235 38.717 38.487 -0.008 0.000 1.204 40 N HN 0.372 nan 8.380 nan 0.000 0.519 41 I N 4.507 125.064 120.570 -0.022 0.000 2.307 41 I HA 0.411 4.577 4.170 -0.006 0.000 0.289 41 I C -1.980 174.130 176.117 -0.012 0.000 1.021 41 I CA -1.971 59.315 61.300 -0.023 0.000 1.224 41 I CB 1.278 39.254 38.000 -0.041 0.000 1.376 41 I HN 0.431 nan 8.210 nan 0.000 0.470 42 P HA 0.306 nan 4.420 nan 0.000 0.278 42 P C 0.800 178.108 177.300 0.014 0.000 1.238 42 P CA -0.708 62.393 63.100 0.003 0.000 0.794 42 P CB 0.893 32.596 31.700 0.005 0.000 0.955 43 R N 1.900 122.407 120.500 0.011 0.000 2.119 43 R HA -0.249 4.088 4.340 -0.006 0.000 0.246 43 R C 1.482 177.820 176.300 0.064 0.000 1.146 43 R CA 2.003 58.116 56.100 0.021 0.000 0.962 43 R CB -0.214 30.078 30.300 -0.014 0.000 0.863 43 R HN 0.550 nan 8.270 nan 0.000 0.442 44 E N -0.243 119.990 120.200 0.054 0.000 2.110 44 E HA -0.206 4.141 4.350 -0.006 0.000 0.193 44 E C 1.976 178.633 176.600 0.095 0.000 0.988 44 E CA 1.355 57.806 56.400 0.086 0.000 0.804 44 E CB 0.044 29.776 29.700 0.054 0.000 0.745 44 E HN 0.368 nan 8.360 nan 0.000 0.458 45 K N 0.302 120.738 120.400 0.059 0.000 2.116 45 K HA 0.006 4.322 4.320 -0.006 0.000 0.203 45 K C 2.118 178.743 176.600 0.041 0.000 1.052 45 K CA 0.493 56.805 56.287 0.042 0.000 0.952 45 K CB 0.101 32.615 32.500 0.023 0.000 0.729 45 K HN 0.075 nan 8.250 nan 0.000 0.446 46 I N 0.048 120.650 120.570 0.053 0.000 2.113 46 I HA -0.310 3.857 4.170 -0.006 0.000 0.238 46 I C 2.156 178.328 176.117 0.091 0.000 1.070 46 I CA 1.263 62.594 61.300 0.051 0.000 1.332 46 I CB -0.268 37.763 38.000 0.053 0.000 1.044 46 I HN 0.139 nan 8.210 nan 0.000 0.402 47 Y N 1.507 121.806 120.300 -0.001 0.000 2.556 47 Y HA -0.296 4.249 4.550 -0.007 0.000 0.290 47 Y C 2.076 177.986 175.900 0.017 0.000 1.149 47 Y CA 1.448 59.554 58.100 0.011 0.000 1.329 47 Y CB -0.427 38.039 38.460 0.010 0.000 0.975 47 Y HN 0.255 nan 8.280 nan 0.000 0.561 48 D N -0.488 119.916 120.400 0.007 0.000 2.201 48 D HA -0.128 4.508 4.640 -0.006 0.000 0.209 48 D C 2.162 178.430 176.300 -0.054 0.000 0.961 48 D CA 0.799 54.776 54.000 -0.039 0.000 0.861 48 D CB -0.110 40.700 40.800 0.017 0.000 0.997 48 D HN 0.486 nan 8.370 nan 0.000 0.486 49 L N 0.411 121.608 121.223 -0.043 0.000 2.179 49 L HA 0.009 4.345 4.340 -0.006 0.000 0.208 49 L C 2.452 179.285 176.870 -0.063 0.000 1.096 49 L CA 0.507 55.312 54.840 -0.059 0.000 0.779 49 L CB -0.188 41.795 42.059 -0.128 0.000 0.922 49 L HN -0.017 nan 8.230 nan 0.000 0.443 50 L N 0.135 121.316 121.223 -0.069 0.000 2.103 50 L HA -0.243 4.093 4.340 -0.006 0.000 0.215 50 L C 2.174 179.009 176.870 -0.059 0.000 1.080 50 L CA 1.893 56.698 54.840 -0.058 0.000 0.764 50 L CB -0.667 41.333 42.059 -0.099 0.000 0.890 50 L HN 0.433 nan 8.230 nan 0.000 0.435 51 G N -1.359 107.385 108.800 -0.093 0.000 2.744 51 G HA2 -0.056 3.901 3.960 -0.006 0.000 0.211 51 G HA3 -0.056 3.901 3.960 -0.006 0.000 0.211 51 G C 0.696 175.594 174.900 -0.002 0.000 1.143 51 G CA 0.031 45.093 45.100 -0.063 0.000 0.788 51 G HN 0.306 nan 8.290 nan 0.000 0.534 55 V N 3.810 123.705 119.914 -0.030 0.000 2.333 55 V HA 0.377 4.493 4.120 -0.006 0.000 0.274 55 V C 0.068 176.109 176.094 -0.088 0.000 1.028 55 V CA -0.107 62.166 62.300 -0.044 0.000 0.851 55 V CB 0.933 32.784 31.823 0.047 0.000 1.000 55 V HN 0.673 nan 8.190 nan 0.000 0.456 56 I N 5.283 125.719 120.570 -0.224 0.000 2.365 56 I HA 0.356 4.522 4.170 -0.006 0.000 0.291 56 I C -0.353 175.749 176.117 -0.025 0.000 1.004 56 I CA -0.427 60.776 61.300 -0.161 0.000 1.311 56 I CB 1.705 39.519 38.000 -0.311 0.000 1.401 56 I HN 0.268 nan 8.210 nan 0.000 0.491 57 V N 8.546 128.479 119.914 0.033 0.000 2.325 57 V HA 0.293 4.410 4.120 -0.006 0.000 0.280 57 V C -1.914 174.222 176.094 0.070 0.000 1.016 57 V CA -1.403 60.933 62.300 0.061 0.000 0.818 57 V CB 1.027 32.864 31.823 0.024 0.000 1.019 57 V HN 0.610 nan 8.190 nan 0.000 0.434 61 N N 1.680 120.398 118.700 0.029 0.000 2.693 61 N HA -0.193 4.544 4.740 -0.006 0.000 0.249 61 N C -0.614 174.889 175.510 -0.011 0.000 1.119 61 N CA 0.975 54.037 53.050 0.021 0.000 0.717 61 N CB -0.193 38.306 38.487 0.020 0.000 1.071 61 N HN 0.581 nan 8.380 nan 0.000 0.555 62 E N 1.161 121.345 120.200 -0.027 0.000 2.408 62 E HA 0.129 4.476 4.350 -0.006 0.000 0.259 62 E C 0.492 177.060 176.600 -0.052 0.000 1.110 62 E CA 0.161 56.522 56.400 -0.065 0.000 0.929 62 E CB 0.547 30.191 29.700 -0.094 0.000 0.971 62 E HN 0.176 nan 8.360 nan 0.000 0.438 63 K N 1.846 122.204 120.400 -0.069 0.000 2.368 63 K HA 0.032 4.349 4.320 -0.006 0.000 0.282 63 K C 1.133 177.715 176.600 -0.030 0.000 1.035 63 K CA -0.548 55.719 56.287 -0.034 0.000 0.973 63 K CB 0.558 33.047 32.500 -0.017 0.000 0.957 63 K HN 0.158 nan 8.250 nan 0.000 0.474 64 L N 2.481 123.704 121.223 -0.001 0.000 2.089 64 L HA -0.264 4.073 4.340 -0.006 0.000 0.213 64 L C 2.246 179.131 176.870 0.025 0.000 1.079 64 L CA 1.849 56.690 54.840 0.003 0.000 0.758 64 L CB -1.186 40.882 42.059 0.015 0.000 0.891 64 L HN 0.780 nan 8.230 nan 0.000 0.433 65 H N -0.985 118.062 119.070 -0.039 0.000 2.428 65 H HA -0.045 4.510 4.556 -0.001 0.000 0.296 65 H C 2.189 177.489 175.328 -0.047 0.000 1.062 65 H CA 1.011 57.042 56.048 -0.029 0.000 1.350 65 H CB 0.404 30.161 29.762 -0.009 0.000 1.403 65 H HN 0.292 nan 8.280 nan 0.000 0.533 66 L N 0.138 121.220 121.223 -0.234 0.000 2.072 66 L HA -0.115 4.222 4.340 -0.006 0.000 0.205 66 L C 2.793 179.507 176.870 -0.260 0.000 1.079 66 L CA 0.501 55.149 54.840 -0.321 0.000 0.752 66 L CB -0.288 41.594 42.059 -0.295 0.000 0.906 66 L HN 0.107 nan 8.230 nan 0.000 0.436 67 V N 0.260 120.061 119.914 -0.188 0.000 2.255 67 V HA -0.347 3.769 4.120 -0.006 0.000 0.247 67 V C 2.248 178.220 176.094 -0.204 0.000 1.051 67 V CA 2.292 64.490 62.300 -0.170 0.000 1.018 67 V CB -0.468 31.282 31.823 -0.122 0.000 0.641 67 V HN 0.463 nan 8.190 nan 0.000 0.445 68 D N 0.254 120.547 120.400 -0.178 0.000 2.116 68 D HA -0.141 4.496 4.640 -0.006 0.000 0.193 68 D C 2.181 178.366 176.300 -0.190 0.000 0.998 68 D CA 1.714 55.609 54.000 -0.174 0.000 0.836 68 D CB -0.604 40.168 40.800 -0.047 0.000 0.951 68 D HN 0.359 nan 8.370 nan 0.000 0.449 69 G N -0.045 108.621 108.800 -0.224 0.000 2.476 69 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.218 69 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.218 69 G C 1.877 176.685 174.900 -0.153 0.000 1.164 69 G CA 1.215 46.196 45.100 -0.198 0.000 0.768 69 G HN 0.321 nan 8.290 nan 0.000 0.560 70 V N 0.595 120.405 119.914 -0.174 0.000 2.295 70 V HA -0.134 3.983 4.120 -0.006 0.000 0.246 70 V C 2.881 178.893 176.094 -0.137 0.000 1.049 70 V CA 1.391 63.611 62.300 -0.133 0.000 1.024 70 V CB -0.479 31.268 31.823 -0.126 0.000 0.648 70 V HN 0.229 nan 8.190 nan 0.000 0.447 71 L N -0.039 121.038 121.223 -0.243 0.000 2.013 71 L HA -0.218 4.118 4.340 -0.006 0.000 0.212 71 L C 2.331 179.086 176.870 -0.192 0.000 1.073 71 L CA 1.927 56.536 54.840 -0.386 0.000 0.753 71 L CB -1.107 40.394 42.059 -0.930 0.000 0.890 71 L HN 0.310 nan 8.230 nan 0.000 0.432 72 K N -1.194 119.150 120.400 -0.094 0.000 2.362 72 K HA -0.039 4.277 4.320 -0.006 0.000 0.200 72 K C 1.903 178.557 176.600 0.090 0.000 1.046 72 K CA 0.951 57.313 56.287 0.125 0.000 0.952 72 K CB -0.168 32.397 32.500 0.109 0.000 0.753 72 K HN 0.340 nan 8.250 nan 0.000 0.466 73 A N 0.686 123.519 122.820 0.022 0.000 2.132 73 A HA 0.116 4.432 4.320 -0.006 0.000 0.213 73 A C 0.753 178.360 177.584 0.037 0.000 1.154 73 A CA -0.013 52.032 52.037 0.014 0.000 0.753 73 A CB -0.107 18.873 19.000 -0.034 0.000 0.826 73 A HN 0.106 nan 8.150 nan 0.000 0.469 74 I N 2.563 123.167 120.570 0.057 0.000 2.618 74 I HA 0.110 4.277 4.170 -0.006 0.000 0.284 74 I C -1.911 174.278 176.117 0.119 0.000 1.146 74 I CA -1.707 59.640 61.300 0.078 0.000 1.425 74 I CB 0.718 38.762 38.000 0.075 0.000 1.383 74 I HN 0.144 nan 8.210 nan 0.000 0.562 75 P HA -0.044 nan 4.420 nan 0.000 0.268 75 P C 0.318 177.740 177.300 0.204 0.000 1.204 75 P CA 0.147 63.361 63.100 0.190 0.000 0.768 75 P CB 0.603 32.440 31.700 0.228 0.000 0.842 76 H N 4.179 123.338 119.070 0.149 0.000 2.330 76 H HA -0.227 4.327 4.556 -0.004 0.000 0.290 76 H C 1.752 177.134 175.328 0.089 0.000 1.111 76 H CA 2.905 59.026 56.048 0.121 0.000 1.226 76 H CB 0.079 29.908 29.762 0.112 0.000 1.355 76 H HN 0.460 nan 8.280 nan 0.000 0.485 77 K N -0.736 119.754 120.400 0.149 0.000 2.555 77 K HA 0.069 4.386 4.320 -0.006 0.000 0.193 77 K C -0.162 176.425 176.600 -0.021 0.000 1.032 77 K CA 0.460 56.752 56.287 0.009 0.000 1.004 77 K CB -0.008 32.410 32.500 -0.137 0.000 0.804 77 K HN 0.094 nan 8.250 nan 0.000 0.496 78 C N 3.126 122.431 119.300 0.009 0.000 2.415 78 C HA 0.343 4.800 4.460 -0.006 0.000 0.369 78 C C -2.281 172.718 174.990 0.015 0.000 1.279 78 C CA -1.643 57.387 59.018 0.019 0.000 1.886 78 C CB 0.344 28.115 27.740 0.052 0.000 2.468 78 C HN 0.344 nan 8.230 nan 0.000 0.553 79 P HA 0.296 nan 4.420 nan 0.000 0.276 79 P C -0.605 176.715 177.300 0.032 0.000 1.230 79 P CA 0.239 63.352 63.100 0.022 0.000 0.776 79 P CB 0.353 32.065 31.700 0.019 0.000 0.888 80 I N 4.292 124.894 120.570 0.053 0.000 2.336 80 I HA 0.357 4.523 4.170 -0.006 0.000 0.292 80 I C 0.200 176.351 176.117 0.057 0.000 0.991 80 I CA -0.473 60.860 61.300 0.054 0.000 1.227 80 I CB 0.887 38.934 38.000 0.079 0.000 1.366 80 I HN 0.132 nan 8.210 nan 0.000 0.466 81 I N 7.539 128.129 120.570 0.033 0.000 2.382 81 I HA 0.415 4.582 4.170 -0.006 0.000 0.286 81 I C -0.439 175.707 176.117 0.049 0.000 1.002 81 I CA -0.349 60.978 61.300 0.045 0.000 1.135 81 I CB 1.550 39.563 38.000 0.022 0.000 1.288 81 I HN 0.388 nan 8.210 nan 0.000 0.448 82 I N 6.882 127.498 120.570 0.076 0.000 2.404 82 I HA 0.426 4.593 4.170 -0.006 0.000 0.293 82 I C -0.663 175.512 176.117 0.096 0.000 0.992 82 I CA -0.825 60.521 61.300 0.078 0.000 1.149 82 I CB 2.045 40.093 38.000 0.079 0.000 1.315 82 I HN 0.153 nan 8.210 nan 0.000 0.446 83 V N 4.985 124.943 119.914 0.074 0.000 2.398 83 V HA 0.259 4.376 4.120 -0.006 0.000 0.282 83 V C -0.062 176.032 176.094 -0.000 0.000 1.014 83 V CA -0.423 61.905 62.300 0.047 0.000 0.838 83 V CB 1.467 33.316 31.823 0.044 0.000 1.018 83 V HN 0.794 nan 8.190 nan 0.000 0.432 84 S N 3.621 119.312 115.700 -0.015 0.000 2.616 84 S HA 0.498 4.964 4.470 -0.006 0.000 0.277 84 S C 0.315 174.651 174.600 -0.440 0.000 1.234 84 S CA -0.319 57.842 58.200 -0.065 0.000 1.028 84 S CB 1.125 64.444 63.200 0.198 0.000 0.988 84 S HN 0.783 nan 8.310 nan 0.000 0.522 85 N N 1.855 120.354 118.700 -0.334 0.000 2.466 85 N HA 0.252 4.989 4.740 -0.006 0.000 0.272 85 N C -0.827 174.656 175.510 -0.046 0.000 1.455 85 N CA -0.234 52.566 53.050 -0.417 0.000 0.875 85 N CB 0.560 38.925 38.487 -0.204 0.000 1.372 85 N HN 0.377 nan 8.380 nan 0.000 0.492 86 S N 0.475 116.239 115.700 0.107 0.000 2.584 86 S HA 0.064 4.531 4.470 -0.006 0.000 0.270 86 S C 0.193 174.934 174.600 0.236 0.000 1.346 86 S CA -0.289 58.022 58.200 0.185 0.000 1.018 86 S CB 0.645 63.968 63.200 0.204 0.000 0.899 86 S HN 0.343 nan 8.310 nan 0.000 0.542 87 K N 1.694 122.175 120.400 0.135 0.000 2.491 87 K HA -0.047 4.269 4.320 -0.006 0.000 0.279 87 K C 1.096 177.752 176.600 0.093 0.000 1.026 87 K CA 0.207 56.551 56.287 0.095 0.000 1.070 87 K CB 0.285 32.822 32.500 0.062 0.000 0.887 87 K HN 0.619 nan 8.250 nan 0.000 0.481 88 R N 2.288 122.812 120.500 0.040 0.000 2.466 88 R HA 0.105 4.441 4.340 -0.006 0.000 0.279 88 R C -1.009 175.291 176.300 -0.001 0.000 0.976 88 R CA -0.383 55.712 56.100 -0.007 0.000 1.081 88 R CB -0.071 30.130 30.300 -0.166 0.000 1.215 88 R HN 0.628 nan 8.270 nan 0.000 0.546 89 E N -1.584 118.625 120.200 0.015 0.000 2.393 89 E HA 0.337 4.684 4.350 -0.006 0.000 0.282 89 E C -0.299 176.311 176.600 0.016 0.000 1.096 89 E CA -0.408 56.000 56.400 0.013 0.000 0.866 89 E CB 0.139 29.839 29.700 0.001 0.000 1.232 89 E HN 0.071 nan 8.360 nan 0.000 0.431 90 G N 1.355 110.164 108.800 0.015 0.000 2.314 90 G HA2 -0.148 3.808 3.960 -0.006 0.000 0.292 90 G HA3 -0.148 3.808 3.960 -0.006 0.000 0.292 90 G C -2.091 172.820 174.900 0.018 0.000 1.059 90 G CA 0.106 45.214 45.100 0.014 0.000 0.982 90 G HN 0.632 nan 8.290 nan 0.000 0.505 91 P HA 0.382 nan 4.420 nan 0.000 0.288 91 P C -0.607 176.712 177.300 0.032 0.000 1.297 91 P CA -1.116 61.997 63.100 0.023 0.000 0.864 91 P CB 1.026 32.739 31.700 0.021 0.000 1.237 92 N N 1.023 119.744 118.700 0.034 0.000 2.466 92 N HA 0.003 4.739 4.740 -0.006 0.000 0.263 92 N C 1.044 176.596 175.510 0.071 0.000 1.178 92 N CA 0.057 53.138 53.050 0.052 0.000 0.983 92 N CB -0.082 38.435 38.487 0.050 0.000 1.331 92 N HN 0.264 nan 8.380 nan 0.000 0.500 93 R N 3.056 123.609 120.500 0.089 0.000 2.120 93 R HA -0.132 4.204 4.340 -0.006 0.000 0.234 93 R C 1.411 177.795 176.300 0.140 0.000 1.123 93 R CA 1.308 57.466 56.100 0.097 0.000 0.975 93 R CB -0.591 29.771 30.300 0.103 0.000 0.866 93 R HN 0.645 nan 8.270 nan 0.000 0.446 94 Y N 0.783 121.118 120.300 0.058 0.000 2.242 94 Y HA -0.161 4.373 4.550 -0.027 0.000 0.291 94 Y C 1.890 177.827 175.900 0.062 0.000 1.137 94 Y CA 1.927 60.080 58.100 0.088 0.000 1.181 94 Y CB -0.166 38.354 38.460 0.101 0.000 0.989 94 Y HN -0.009 nan 8.280 nan 0.000 0.527 95 K N 0.044 120.444 120.400 -0.000 0.000 2.097 95 K HA -0.114 4.202 4.320 -0.006 0.000 0.205 95 K C 1.713 178.265 176.600 -0.081 0.000 1.050 95 K CA 1.430 57.676 56.287 -0.069 0.000 0.938 95 K CB -0.693 31.816 32.500 0.015 0.000 0.718 95 K HN 0.321 nan 8.250 nan 0.000 0.442 96 L N 1.414 122.614 121.223 -0.038 0.000 2.141 96 L HA -0.054 4.282 4.340 -0.006 0.000 0.209 96 L C 1.869 178.706 176.870 -0.054 0.000 1.094 96 L CA 1.746 56.569 54.840 -0.029 0.000 0.763 96 L CB -0.555 41.503 42.059 -0.002 0.000 0.908 96 L HN 0.308 nan 8.230 nan 0.000 0.437 97 E N -1.649 118.494 120.200 -0.096 0.000 2.112 97 E HA -0.117 4.230 4.350 -0.006 0.000 0.190 97 E C 2.267 178.770 176.600 -0.162 0.000 0.979 97 E CA 0.751 57.084 56.400 -0.113 0.000 0.814 97 E CB 0.004 29.645 29.700 -0.098 0.000 0.762 97 E HN 0.195 nan 8.360 nan 0.000 0.460 98 V N 1.931 121.673 119.914 -0.286 0.000 2.407 98 V HA -0.258 3.859 4.120 -0.006 0.000 0.248 98 V C 1.494 177.556 176.094 -0.053 0.000 1.055 98 V CA 1.944 64.115 62.300 -0.216 0.000 1.049 98 V CB -0.354 31.308 31.823 -0.268 0.000 0.662 98 V HN 0.228 nan 8.190 nan 0.000 0.455 99 D N -0.371 120.005 120.400 -0.041 0.000 2.144 99 D HA -0.134 4.502 4.640 -0.006 0.000 0.200 99 D C 1.914 178.246 176.300 0.053 0.000 0.978 99 D CA 1.161 55.170 54.000 0.015 0.000 0.833 99 D CB -0.210 40.591 40.800 0.002 0.000 0.961 99 D HN 0.414 nan 8.370 nan 0.000 0.470 100 L N 0.278 121.520 121.223 0.031 0.000 2.072 100 L HA -0.093 4.244 4.340 -0.006 0.000 0.205 100 L C 1.876 178.815 176.870 0.115 0.000 1.079 100 L CA 1.138 56.022 54.840 0.073 0.000 0.752 100 L CB -0.168 41.904 42.059 0.021 0.000 0.906 100 L HN -0.091 nan 8.230 nan 0.000 0.436 101 I N -0.112 120.488 120.570 0.050 0.000 2.361 101 I HA -0.227 3.940 4.170 -0.006 0.000 0.251 101 I C 2.676 178.796 176.117 0.004 0.000 1.133 101 I CA 1.249 62.579 61.300 0.052 0.000 1.413 101 I CB -1.213 36.796 38.000 0.014 0.000 1.073 101 I HN 0.357 nan 8.210 nan 0.000 0.424 102 R N -0.648 119.874 120.500 0.036 0.000 2.075 102 R HA -0.120 4.216 4.340 -0.006 0.000 0.226 102 R C 2.525 178.874 176.300 0.080 0.000 1.114 102 R CA 0.799 56.922 56.100 0.037 0.000 0.972 102 R CB -0.315 30.066 30.300 0.134 0.000 0.869 102 R HN 0.404 nan 8.270 nan 0.000 0.437 103 H N -0.630 118.472 119.070 0.053 0.000 2.357 103 H HA -0.162 4.388 4.556 -0.009 0.000 0.301 103 H C 1.768 177.134 175.328 0.063 0.000 1.082 103 H CA 1.777 57.857 56.048 0.055 0.000 1.342 103 H CB -0.041 29.758 29.762 0.060 0.000 1.389 103 H HN 0.194 nan 8.280 nan 0.000 0.511 104 F N 1.064 120.962 119.950 -0.086 0.000 2.171 104 F HA -0.249 4.287 4.527 0.014 0.000 0.300 104 F C 2.373 178.075 175.800 -0.164 0.000 1.090 104 F CA 1.633 59.560 58.000 -0.121 0.000 1.293 104 F CB -0.906 38.064 39.000 -0.050 0.000 1.013 104 F HN 0.168 nan 8.300 nan 0.000 0.486 105 Y N 1.299 121.331 120.300 -0.447 0.000 2.314 105 Y HA -0.129 4.416 4.550 -0.008 0.000 0.293 105 Y C 2.126 177.796 175.900 -0.383 0.000 1.129 105 Y CA 1.839 59.586 58.100 -0.590 0.000 1.201 105 Y CB -0.800 37.175 38.460 -0.807 0.000 0.999 105 Y HN 0.039 nan 8.280 nan 0.000 0.541 106 N N 0.354 118.796 118.700 -0.431 0.000 2.244 106 N HA -0.110 4.627 4.740 -0.006 0.000 0.183 106 N C 1.607 176.929 175.510 -0.313 0.000 1.016 106 N CA 1.399 54.238 53.050 -0.352 0.000 0.866 106 N CB -0.286 38.106 38.487 -0.159 0.000 0.980 106 N HN 0.415 nan 8.380 nan 0.000 0.430 107 L N 0.383 121.364 121.223 -0.404 0.000 2.558 107 L HA 0.074 4.411 4.340 -0.006 0.000 0.225 107 L C 1.538 178.220 176.870 -0.313 0.000 1.128 107 L CA 0.909 55.553 54.840 -0.326 0.000 0.868 107 L CB -0.113 41.747 42.059 -0.331 0.000 1.006 107 L HN 0.312 nan 8.230 nan 0.000 0.454 108 T N -7.184 107.113 114.554 -0.429 0.000 3.010 108 T HA 0.034 4.381 4.350 -0.006 0.000 0.253 108 T C 0.571 175.197 174.700 -0.123 0.000 0.939 108 T CA -0.095 61.808 62.100 -0.329 0.000 0.910 108 T CB 0.148 68.677 68.868 -0.565 0.000 1.226 108 T HN 0.151 nan 8.240 nan 0.000 0.508 109 H N 1.202 119.886 119.070 -0.643 0.000 2.903 109 H HA -0.092 4.460 4.556 -0.006 0.000 0.285 109 H C -0.339 174.928 175.328 -0.102 0.000 1.231 109 H CA 0.234 55.965 56.048 -0.528 0.000 1.135 109 H CB -2.329 27.297 29.762 -0.226 0.000 1.328 109 H HN 0.457 nan 8.280 nan 0.000 0.388 110 S N 0.634 116.265 115.700 -0.116 0.000 2.565 110 S HA 0.235 4.701 4.470 -0.006 0.000 0.274 110 S C 0.639 175.297 174.600 0.097 0.000 1.309 110 S CA -0.875 57.223 58.200 -0.170 0.000 1.043 110 S CB 1.072 64.189 63.200 -0.138 0.000 0.939 110 S HN 0.254 nan 8.310 nan 0.000 0.504 111 K N 2.384 122.804 120.400 0.033 0.000 2.351 111 K HA 0.300 4.617 4.320 -0.006 0.000 0.287 111 K C -0.459 176.212 176.600 0.119 0.000 1.068 111 K CA 0.332 56.676 56.287 0.095 0.000 0.998 111 K CB -0.004 32.525 32.500 0.047 0.000 0.968 111 K HN 0.487 nan 8.250 nan 0.000 0.464 112 I N 4.166 124.844 120.570 0.181 0.000 2.619 112 I HA 0.400 4.567 4.170 -0.006 0.000 0.292 112 I C -1.073 175.184 176.117 0.234 0.000 1.100 112 I CA -0.870 60.550 61.300 0.200 0.000 1.043 112 I CB 1.192 39.323 38.000 0.219 0.000 1.239 112 I HN 0.496 nan 8.210 nan 0.000 0.420 116 H N 3.893 122.833 119.070 -0.216 0.000 2.487 116 H HA 0.290 4.853 4.556 0.012 0.000 0.333 116 H C 0.566 175.807 175.328 -0.144 0.000 1.114 116 H CA 0.226 56.049 56.048 -0.375 0.000 1.310 116 H CB 1.697 30.970 29.762 -0.815 0.000 1.462 116 H HN 0.569 nan 8.280 nan 0.000 0.516 117 Q N 2.276 121.848 119.800 -0.380 0.000 2.135 117 Q HA -0.135 4.201 4.340 -0.006 0.000 0.204 117 Q C 0.730 176.751 176.000 0.035 0.000 0.981 117 Q CA 1.226 56.946 55.803 -0.138 0.000 0.856 117 Q CB 0.267 28.875 28.738 -0.216 0.000 0.902 117 Q HN 0.504 nan 8.270 nan 0.000 0.425 118 K N 1.158 121.694 120.400 0.226 0.000 2.417 118 K HA 0.048 4.364 4.320 -0.006 0.000 0.196 118 K C -0.263 176.405 176.600 0.113 0.000 1.023 118 K CA 0.024 56.426 56.287 0.191 0.000 1.122 118 K CB -0.019 32.601 32.500 0.200 0.000 0.850 118 K HN 0.226 nan 8.250 nan 0.000 0.521 119 D N 2.114 122.576 120.400 0.104 0.000 2.450 119 D HA -0.012 4.624 4.640 -0.006 0.000 0.247 119 D C -1.750 174.566 176.300 0.027 0.000 1.162 119 D CA -1.451 52.562 54.000 0.022 0.000 0.879 119 D CB 1.506 42.312 40.800 0.010 0.000 1.163 119 D HN -0.092 nan 8.370 nan 0.000 0.472 120 P HA -0.041 nan 4.420 nan 0.000 0.220 120 P C 1.212 178.513 177.300 0.003 0.000 1.148 120 P CA 0.912 64.018 63.100 0.010 0.000 0.803 120 P CB 0.189 31.885 31.700 -0.006 0.000 0.782 121 G N -0.724 108.061 108.800 -0.025 0.000 2.443 121 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.219 121 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.219 121 G C 1.452 176.297 174.900 -0.091 0.000 1.131 121 G CA 0.263 45.322 45.100 -0.068 0.000 0.775 121 G HN 0.234 nan 8.290 nan 0.000 0.547 122 L N 0.373 121.585 121.223 -0.017 0.000 2.044 122 L HA 0.029 4.365 4.340 -0.006 0.000 0.205 122 L C 3.338 180.367 176.870 0.265 0.000 1.075 122 L CA 1.002 55.882 54.840 0.067 0.000 0.747 122 L CB -0.303 41.881 42.059 0.208 0.000 0.903 122 L HN 0.304 nan 8.230 nan 0.000 0.435 123 A N -0.430 122.527 122.820 0.228 0.000 2.070 123 A HA -0.255 4.061 4.320 -0.006 0.000 0.220 123 A C 2.306 180.013 177.584 0.205 0.000 1.159 123 A CA 1.790 53.976 52.037 0.249 0.000 0.656 123 A CB -0.368 18.710 19.000 0.130 0.000 0.800 123 A HN 0.333 nan 8.150 nan 0.000 0.453 124 K N -0.563 119.896 120.400 0.099 0.000 2.076 124 K HA 0.084 4.400 4.320 -0.006 0.000 0.204 124 K C 2.135 178.752 176.600 0.030 0.000 1.051 124 K CA 0.890 57.206 56.287 0.049 0.000 0.949 124 K CB -0.240 32.254 32.500 -0.009 0.000 0.726 124 K HN 0.356 nan 8.250 nan 0.000 0.443 125 A N 0.230 123.001 122.820 -0.082 0.000 1.969 125 A HA -0.090 4.226 4.320 -0.006 0.000 0.218 125 A C 1.788 179.414 177.584 0.070 0.000 1.169 125 A CA 1.035 52.944 52.037 -0.212 0.000 0.635 125 A CB -0.570 17.918 19.000 -0.853 0.000 0.810 125 A HN 0.295 nan 8.150 nan 0.000 0.445 126 F N 0.168 120.268 119.950 0.250 0.000 2.163 126 F HA -0.024 4.498 4.527 -0.009 0.000 0.297 126 F C 2.282 178.228 175.800 0.243 0.000 1.094 126 F CA 1.650 59.865 58.000 0.358 0.000 1.290 126 F CB -0.152 39.061 39.000 0.356 0.000 1.017 126 F HN 0.108 nan 8.300 nan 0.000 0.483 127 K N -0.082 120.524 120.400 0.343 0.000 2.001 127 K HA -0.146 4.170 4.320 -0.006 0.000 0.208 127 K C 2.038 178.737 176.600 0.166 0.000 1.048 127 K CA 1.377 57.789 56.287 0.208 0.000 0.932 127 K CB -0.220 32.361 32.500 0.136 0.000 0.715 127 K HN 0.045 nan 8.250 nan 0.000 0.437 128 E N 0.518 120.800 120.200 0.137 0.000 2.049 128 E HA -0.179 4.168 4.350 -0.006 0.000 0.198 128 E C 2.042 178.713 176.600 0.119 0.000 1.007 128 E CA 1.760 58.218 56.400 0.097 0.000 0.809 128 E CB -0.450 29.284 29.700 0.056 0.000 0.749 128 E HN 0.294 nan 8.360 nan 0.000 0.450 129 V N -2.432 117.583 119.914 0.168 0.000 3.510 129 V HA 0.271 4.387 4.120 -0.006 0.000 0.270 129 V C 1.342 177.548 176.094 0.188 0.000 1.201 129 V CA 0.882 63.285 62.300 0.171 0.000 1.166 129 V CB -0.608 31.335 31.823 0.200 0.000 0.825 129 V HN 0.295 nan 8.190 nan 0.000 0.484 130 G N -0.537 108.382 108.800 0.198 0.000 2.137 130 G HA2 -0.335 3.622 3.960 -0.006 0.000 0.237 130 G HA3 -0.335 3.622 3.960 -0.006 0.000 0.237 130 G C -0.271 174.760 174.900 0.217 0.000 1.002 130 G CA 0.346 45.548 45.100 0.169 0.000 0.702 130 G HN 0.868 nan 8.290 nan 0.000 0.515 131 Y N 1.767 122.187 120.300 0.200 0.000 2.417 131 Y HA 0.492 5.038 4.550 -0.007 0.000 0.336 131 Y C 1.517 177.518 175.900 0.168 0.000 0.961 131 Y CA 0.286 58.514 58.100 0.213 0.000 1.215 131 Y CB 1.296 39.981 38.460 0.375 0.000 1.120 131 Y HN 0.254 nan 8.280 nan 0.000 0.499 132 T N -0.930 113.505 114.554 -0.199 0.000 2.985 132 T HA 0.051 4.397 4.350 -0.006 0.000 0.254 132 T C 0.957 175.512 174.700 -0.241 0.000 1.021 132 T CA 0.162 62.183 62.100 -0.132 0.000 0.957 132 T CB 0.107 68.931 68.868 -0.074 0.000 1.047 132 T HN 0.456 nan 8.240 nan 0.000 0.511 133 D N 1.786 121.896 120.400 -0.483 0.000 2.190 133 D HA -0.033 4.604 4.640 -0.006 0.000 0.200 133 D C 1.517 177.706 176.300 -0.185 0.000 0.992 133 D CA 0.733 54.527 54.000 -0.344 0.000 0.854 133 D CB -0.158 40.377 40.800 -0.441 0.000 0.936 133 D HN 0.426 nan 8.370 nan 0.000 0.462 134 I N 0.286 120.766 120.570 -0.150 0.000 3.646 134 I HA 0.005 4.172 4.170 -0.006 0.000 0.301 134 I C -0.223 175.799 176.117 -0.158 0.000 1.276 134 I CA 0.112 61.321 61.300 -0.151 0.000 1.254 134 I CB 0.110 37.913 38.000 -0.328 0.000 1.020 134 I HN -0.181 nan 8.210 nan 0.000 0.473 135 L N 1.030 122.183 121.223 -0.116 0.000 2.322 135 L HA 0.323 4.659 4.340 -0.006 0.000 0.279 135 L C 0.215 177.052 176.870 -0.055 0.000 1.036 135 L CA -1.026 53.772 54.840 -0.069 0.000 0.807 135 L CB 0.850 42.889 42.059 -0.034 0.000 1.226 135 L HN 0.081 nan 8.230 nan 0.000 0.433 136 D N 0.724 121.101 120.400 -0.038 0.000 2.315 136 D HA -0.004 4.633 4.640 -0.006 0.000 0.275 136 D C 0.581 176.865 176.300 -0.026 0.000 1.218 136 D CA -0.074 53.906 54.000 -0.033 0.000 1.040 136 D CB 0.462 41.248 40.800 -0.023 0.000 1.123 136 D HN 0.562 nan 8.370 nan 0.000 0.541 137 E N -1.240 118.948 120.200 -0.021 0.000 2.230 137 E HA -0.048 4.299 4.350 -0.006 0.000 0.192 137 E C 1.244 177.838 176.600 -0.009 0.000 0.987 137 E CA 0.486 56.876 56.400 -0.017 0.000 0.841 137 E CB -0.287 29.403 29.700 -0.016 0.000 0.783 137 E HN 0.464 nan 8.360 nan 0.000 0.481 138 N N 0.462 119.158 118.700 -0.006 0.000 2.449 138 N HA 0.085 4.822 4.740 -0.006 0.000 0.191 138 N C 0.496 176.008 175.510 0.005 0.000 1.161 138 N CA 0.273 53.323 53.050 -0.001 0.000 0.863 138 N CB 0.689 39.176 38.487 0.000 0.000 0.980 138 N HN 0.096 nan 8.380 nan 0.000 0.458 142 R N 3.260 123.732 120.500 -0.048 0.000 2.543 142 R HA 0.509 4.845 4.340 -0.006 0.000 0.277 142 R C -0.251 176.018 176.300 -0.051 0.000 1.074 142 R CA -0.046 56.026 56.100 -0.046 0.000 1.076 142 R CB 0.827 31.092 30.300 -0.058 0.000 0.993 142 R HN 0.703 nan 8.270 nan 0.000 0.459 143 S N 0.947 116.620 115.700 -0.045 0.000 2.572 143 S HA 0.504 4.970 4.470 -0.006 0.000 0.279 143 S C -0.084 174.464 174.600 -0.087 0.000 1.341 143 S CA 0.499 58.665 58.200 -0.056 0.000 1.043 143 S CB 1.378 64.557 63.200 -0.036 0.000 0.887 143 S HN 0.851 nan 8.310 nan 0.000 0.516 144 G N 1.209 109.937 108.800 -0.120 0.000 2.352 144 G HA2 0.129 4.085 3.960 -0.006 0.000 0.303 144 G HA3 0.129 4.085 3.960 -0.006 0.000 0.303 144 G C -0.110 174.670 174.900 -0.201 0.000 1.593 144 G CA -0.573 44.415 45.100 -0.186 0.000 0.963 144 G HN 0.573 nan 8.290 nan 0.000 0.685 145 K N -0.120 120.100 120.400 -0.300 0.000 2.044 145 K HA 0.086 4.402 4.320 -0.006 0.000 0.204 145 K C 2.503 179.004 176.600 -0.165 0.000 1.049 145 K CA 1.943 58.104 56.287 -0.210 0.000 0.945 145 K CB -0.513 31.854 32.500 -0.221 0.000 0.724 145 K HN 0.681 nan 8.250 nan 0.000 0.440 146 G N 0.748 109.445 108.800 -0.171 0.000 2.442 146 G HA2 -0.262 3.695 3.960 -0.006 0.000 0.219 146 G HA3 -0.262 3.695 3.960 -0.006 0.000 0.219 146 G C 1.141 175.963 174.900 -0.129 0.000 1.141 146 G CA 0.992 45.999 45.100 -0.155 0.000 0.763 146 G HN 0.337 nan 8.290 nan 0.000 0.554 147 E N 0.417 120.556 120.200 -0.103 0.000 2.077 147 E HA 0.089 4.435 4.350 -0.006 0.000 0.193 147 E C 2.060 178.627 176.600 -0.056 0.000 0.989 147 E CA 0.703 57.058 56.400 -0.075 0.000 0.800 147 E CB -0.488 29.163 29.700 -0.081 0.000 0.746 147 E HN 0.360 nan 8.360 nan 0.000 0.452 151 V N 0.843 120.821 119.914 0.107 0.000 2.343 151 V HA -0.171 3.946 4.120 -0.006 0.000 0.247 151 V C 2.443 178.623 176.094 0.144 0.000 1.051 151 V CA 2.467 64.894 62.300 0.211 0.000 1.036 151 V CB -0.895 31.079 31.823 0.252 0.000 0.654 151 V HN 0.625 nan 8.190 nan 0.000 0.451 152 G N -0.438 108.430 108.800 0.113 0.000 2.418 152 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.217 152 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.217 152 G C 1.557 176.483 174.900 0.043 0.000 1.158 152 G CA 1.065 46.219 45.100 0.091 0.000 0.771 152 G HN 0.434 nan 8.290 nan 0.000 0.545 153 L N 0.340 121.591 121.223 0.048 0.000 2.083 153 L HA 0.086 4.422 4.340 -0.006 0.000 0.209 153 L C 2.681 179.517 176.870 -0.058 0.000 1.083 153 L CA 1.352 56.201 54.840 0.015 0.000 0.752 153 L CB -0.390 41.701 42.059 0.053 0.000 0.899 153 L HN 0.219 nan 8.230 nan 0.000 0.433 154 L N -1.746 119.394 121.223 -0.138 0.000 2.156 154 L HA -0.175 4.162 4.340 -0.006 0.000 0.208 154 L C 2.380 179.179 176.870 -0.118 0.000 1.095 154 L CA 0.785 55.425 54.840 -0.333 0.000 0.770 154 L CB -0.412 41.085 42.059 -0.936 0.000 0.914 154 L HN 0.261 nan 8.230 nan 0.000 0.439 155 L N -0.496 120.757 121.223 0.049 0.000 2.056 155 L HA -0.154 4.183 4.340 -0.006 0.000 0.207 155 L C 2.885 179.787 176.870 0.053 0.000 1.078 155 L CA 1.106 56.028 54.840 0.137 0.000 0.749 155 L CB -0.763 41.384 42.059 0.147 0.000 0.901 155 L HN 0.224 nan 8.230 nan 0.000 0.433 156 A N 0.119 122.945 122.820 0.009 0.000 1.933 156 A HA -0.261 4.056 4.320 -0.006 0.000 0.218 156 A C 2.389 179.959 177.584 -0.023 0.000 1.175 156 A CA 2.021 54.047 52.037 -0.018 0.000 0.628 156 A CB -0.415 18.552 19.000 -0.054 0.000 0.814 156 A HN 0.333 nan 8.150 nan 0.000 0.444 157 K N -0.436 119.943 120.400 -0.036 0.000 2.103 157 K HA 0.040 4.357 4.320 -0.006 0.000 0.204 157 K C 2.041 178.628 176.600 -0.021 0.000 1.052 157 K CA 0.985 57.244 56.287 -0.046 0.000 0.945 157 K CB -0.290 32.163 32.500 -0.078 0.000 0.722 157 K HN 0.350 nan 8.250 nan 0.000 0.443 158 A N 1.484 124.311 122.820 0.012 0.000 2.070 158 A HA -0.082 4.234 4.320 -0.006 0.000 0.220 158 A C 1.837 179.439 177.584 0.031 0.000 1.159 158 A CA 1.352 53.420 52.037 0.052 0.000 0.656 158 A CB -0.698 18.384 19.000 0.136 0.000 0.800 158 A HN 0.575 nan 8.150 nan 0.000 0.453 159 I N -4.643 115.938 120.570 0.018 0.000 3.904 159 I HA 0.472 4.638 4.170 -0.006 0.000 0.333 159 I C 0.927 177.041 176.117 -0.004 0.000 1.361 159 I CA 0.247 61.553 61.300 0.010 0.000 1.116 159 I CB -0.474 37.534 38.000 0.013 0.000 1.028 159 I HN 0.259 nan 8.210 nan 0.000 0.398 160 G N 2.303 111.095 108.800 -0.014 0.000 2.370 160 G HA2 -0.110 3.846 3.960 -0.006 0.000 0.295 160 G HA3 -0.110 3.846 3.960 -0.006 0.000 0.295 160 G C 0.135 175.012 174.900 -0.039 0.000 1.045 160 G CA 0.159 45.242 45.100 -0.029 0.000 1.199 160 G HN 0.940 nan 8.290 nan 0.000 0.513 161 A N -0.403 122.387 122.820 -0.049 0.000 2.295 161 A HA 0.821 5.138 4.320 -0.006 0.000 0.318 161 A C 0.931 178.441 177.584 -0.123 0.000 1.134 161 A CA 0.120 52.124 52.037 -0.056 0.000 0.827 161 A CB 0.799 19.775 19.000 -0.040 0.000 1.136 161 A HN 0.497 nan 8.150 nan 0.000 0.493 162 E N -0.418 119.677 120.200 -0.175 0.000 2.389 162 E HA 0.120 4.467 4.350 -0.006 0.000 0.199 162 E C -1.078 175.073 176.600 -0.747 0.000 0.978 162 E CA 0.650 56.772 56.400 -0.464 0.000 0.912 162 E CB 0.327 29.669 29.700 -0.596 0.000 0.907 162 E HN 0.705 nan 8.360 nan 0.000 0.494 163 Y N -0.238 119.945 120.300 -0.195 0.000 2.524 163 Y HA 0.408 4.953 4.550 -0.008 0.000 0.347 163 Y C -0.423 175.394 175.900 -0.138 0.000 1.005 163 Y CA -1.466 56.483 58.100 -0.252 0.000 1.025 163 Y CB 1.813 40.066 38.460 -0.344 0.000 1.275 163 Y HN -0.297 nan 8.280 nan 0.000 0.460 164 V N -0.596 119.337 119.914 0.032 0.000 2.789 164 V HA 1.056 5.172 4.120 -0.006 0.000 0.311 164 V C -0.319 175.627 176.094 -0.246 0.000 1.073 164 V CA -0.854 61.365 62.300 -0.135 0.000 0.921 164 V CB 1.564 33.254 31.823 -0.221 0.000 1.009 164 V HN 0.983 nan 8.190 nan 0.000 0.426 165 G N 2.242 110.808 108.800 -0.390 0.000 2.566 165 G HA2 0.735 4.692 3.960 -0.006 0.000 0.311 165 G HA3 0.735 4.692 3.960 -0.006 0.000 0.311 165 G C -1.593 172.982 174.900 -0.542 0.000 1.322 165 G CA -0.578 44.253 45.100 -0.448 0.000 0.969 165 G HN 0.511 nan 8.290 nan 0.000 0.490 166 F N 1.196 121.052 119.950 -0.157 0.000 2.443 166 F HA 0.632 5.141 4.527 -0.030 0.000 0.335 166 F C 0.411 176.274 175.800 0.105 0.000 1.104 166 F CA -0.773 57.184 58.000 -0.073 0.000 1.013 166 F CB 2.511 41.359 39.000 -0.253 0.000 1.136 166 F HN 0.413 nan 8.300 nan 0.000 0.470 167 V N -0.314 119.755 119.914 0.259 0.000 2.777 167 V HA 0.557 4.674 4.120 -0.006 0.000 0.306 167 V C -1.007 175.194 176.094 0.178 0.000 1.112 167 V CA -0.957 61.490 62.300 0.245 0.000 0.917 167 V CB 1.575 33.562 31.823 0.273 0.000 1.018 167 V HN 0.562 nan 8.190 nan 0.000 0.426 168 D N 3.226 123.724 120.400 0.164 0.000 2.358 168 D HA 0.621 5.258 4.640 -0.006 0.000 0.244 168 D C 0.982 177.247 176.300 -0.058 0.000 1.163 168 D CA 0.355 54.395 54.000 0.066 0.000 0.945 168 D CB 2.012 42.861 40.800 0.081 0.000 1.152 168 D HN 0.886 nan 8.370 nan 0.000 0.451 169 A N 0.638 123.387 122.820 -0.117 0.000 2.115 169 A HA -0.042 4.274 4.320 -0.006 0.000 0.211 169 A C 0.720 178.131 177.584 -0.288 0.000 1.169 169 A CA 0.137 52.075 52.037 -0.164 0.000 0.787 169 A CB -0.006 18.927 19.000 -0.112 0.000 0.858 169 A HN 0.541 nan 8.150 nan 0.000 0.474 170 D N 0.343 120.492 120.400 -0.418 0.000 3.085 170 D HA 0.035 4.671 4.640 -0.006 0.000 0.243 170 D C -0.362 175.449 176.300 -0.815 0.000 1.232 170 D CA -0.211 53.455 54.000 -0.558 0.000 0.913 170 D CB -1.028 39.486 40.800 -0.477 0.000 1.108 170 D HN 0.398 nan 8.370 nan 0.000 0.468 171 N N -0.070 118.264 118.700 -0.611 0.000 2.419 171 N HA 0.115 4.852 4.740 -0.006 0.000 0.277 171 N C -0.095 175.178 175.510 -0.394 0.000 1.006 171 N CA -0.641 52.127 53.050 -0.470 0.000 0.923 171 N CB 0.783 39.149 38.487 -0.203 0.000 1.140 171 N HN -0.078 nan 8.380 nan 0.000 0.488 172 Y N 2.509 122.686 120.300 -0.205 0.000 2.561 172 Y HA 0.205 4.767 4.550 0.020 0.000 0.291 172 Y C 0.162 176.047 175.900 -0.026 0.000 1.141 172 Y CA 0.410 58.427 58.100 -0.139 0.000 1.303 172 Y CB 0.194 38.548 38.460 -0.177 0.000 1.015 172 Y HN 0.472 nan 8.280 nan 0.000 0.547 173 I N 0.940 121.577 120.570 0.112 0.000 2.460 173 I HA 0.196 4.362 4.170 -0.006 0.000 0.277 173 I C -1.926 174.175 176.117 -0.027 0.000 1.057 173 I CA -1.816 59.523 61.300 0.066 0.000 1.179 173 I CB 1.619 39.671 38.000 0.086 0.000 1.329 173 I HN -0.149 nan 8.210 nan 0.000 0.478 174 P HA -0.186 nan 4.420 nan 0.000 0.215 174 P C 1.813 179.060 177.300 -0.089 0.000 1.157 174 P CA 1.395 64.452 63.100 -0.070 0.000 0.874 174 P CB 0.241 31.909 31.700 -0.054 0.000 0.790 175 G N -0.118 108.640 108.800 -0.070 0.000 2.507 175 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.221 175 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.221 175 G C 1.580 176.372 174.900 -0.181 0.000 1.119 175 G CA 1.011 46.056 45.100 -0.092 0.000 0.751 175 G HN 0.375 nan 8.290 nan 0.000 0.574 176 A N -0.250 122.425 122.820 -0.242 0.000 2.014 176 A HA 0.238 4.555 4.320 -0.006 0.000 0.218 176 A C 2.526 179.492 177.584 -1.029 0.000 1.163 176 A CA 1.436 53.163 52.037 -0.516 0.000 0.652 176 A CB -0.226 18.556 19.000 -0.363 0.000 0.808 176 A HN 0.250 nan 8.150 nan 0.000 0.449 177 V N 0.939 120.522 119.914 -0.551 0.000 2.453 177 V HA -0.209 3.908 4.120 -0.006 0.000 0.247 177 V C 2.474 178.427 176.094 -0.234 0.000 1.048 177 V CA 1.919 64.023 62.300 -0.325 0.000 1.049 177 V CB -0.809 30.972 31.823 -0.069 0.000 0.672 177 V HN 0.726 nan 8.190 nan 0.000 0.457 178 N N 0.235 118.818 118.700 -0.195 0.000 2.166 178 N HA -0.220 4.516 4.740 -0.006 0.000 0.186 178 N C 1.957 177.383 175.510 -0.140 0.000 1.019 178 N CA 1.642 54.627 53.050 -0.110 0.000 0.856 178 N CB 0.058 38.501 38.487 -0.074 0.000 0.993 178 N HN 0.632 nan 8.380 nan 0.000 0.426 179 E N -0.916 119.141 120.200 -0.237 0.000 2.216 179 E HA -0.137 4.209 4.350 -0.006 0.000 0.192 179 E C 1.303 177.807 176.600 -0.160 0.000 0.988 179 E CA 0.467 56.756 56.400 -0.185 0.000 0.834 179 E CB 0.039 29.632 29.700 -0.178 0.000 0.772 179 E HN 0.366 nan 8.360 nan 0.000 0.479 180 Y N 0.126 120.315 120.300 -0.185 0.000 2.181 180 Y HA -0.178 4.364 4.550 -0.013 0.000 0.288 180 Y C 2.411 177.812 175.900 -0.831 0.000 1.146 180 Y CA 0.517 58.364 58.100 -0.422 0.000 1.164 180 Y CB -0.961 37.320 38.460 -0.299 0.000 0.982 180 Y HN -0.068 nan 8.280 nan 0.000 0.515 181 V N 0.170 119.905 119.914 -0.297 0.000 2.343 181 V HA -0.274 3.842 4.120 -0.006 0.000 0.247 181 V C 2.095 178.132 176.094 -0.095 0.000 1.051 181 V CA 1.933 64.130 62.300 -0.171 0.000 1.036 181 V CB -0.485 31.361 31.823 0.038 0.000 0.654 181 V HN 0.354 nan 8.190 nan 0.000 0.451 182 K N -0.508 119.841 120.400 -0.085 0.000 2.288 182 K HA -0.108 4.209 4.320 -0.006 0.000 0.201 182 K C 1.727 178.286 176.600 -0.068 0.000 1.048 182 K CA 1.162 57.426 56.287 -0.037 0.000 0.956 182 K CB -0.142 32.344 32.500 -0.023 0.000 0.746 182 K HN 0.414 nan 8.250 nan 0.000 0.461 183 D N -0.074 120.249 120.400 -0.128 0.000 2.149 183 D HA -0.110 4.527 4.640 -0.006 0.000 0.201 183 D C 1.648 177.894 176.300 -0.091 0.000 0.972 183 D CA 1.038 54.976 54.000 -0.104 0.000 0.835 183 D CB -0.068 40.689 40.800 -0.072 0.000 0.966 183 D HN 0.123 nan 8.370 nan 0.000 0.476 184 Y N 1.561 121.805 120.300 -0.093 0.000 2.114 184 Y HA -0.102 4.440 4.550 -0.014 0.000 0.284 184 Y C 2.532 178.189 175.900 -0.404 0.000 1.143 184 Y CA 0.480 58.418 58.100 -0.270 0.000 1.135 184 Y CB -1.324 37.079 38.460 -0.095 0.000 0.980 184 Y HN -0.094 nan 8.280 nan 0.000 0.499 185 A N 0.437 123.269 122.820 0.020 0.000 1.869 185 A HA -0.251 4.066 4.320 -0.006 0.000 0.218 185 A C 2.557 180.079 177.584 -0.103 0.000 1.203 185 A CA 2.820 54.853 52.037 -0.006 0.000 0.638 185 A CB -1.433 17.572 19.000 0.008 0.000 0.831 185 A HN 0.437 nan 8.150 nan 0.000 0.450 186 A N -0.824 121.921 122.820 -0.125 0.000 1.940 186 A HA 0.089 4.406 4.320 -0.006 0.000 0.219 186 A C 2.440 179.837 177.584 -0.312 0.000 1.176 186 A CA 2.068 54.008 52.037 -0.163 0.000 0.631 186 A CB -1.449 17.475 19.000 -0.127 0.000 0.814 186 A HN 0.883 nan 8.150 nan 0.000 0.446 187 G N -1.321 107.229 108.800 -0.417 0.000 2.422 187 G HA2 -0.145 3.812 3.960 -0.006 0.000 0.218 187 G HA3 -0.145 3.812 3.960 -0.006 0.000 0.218 187 G C 1.220 175.640 174.900 -0.800 0.000 1.146 187 G CA 1.141 45.797 45.100 -0.739 0.000 0.769 187 G HN 0.450 nan 8.290 nan 0.000 0.547 188 F N 0.520 120.302 119.950 -0.280 0.000 2.512 188 F HA 0.364 4.885 4.527 -0.009 0.000 0.296 188 F C 1.659 177.362 175.800 -0.162 0.000 1.110 188 F CA -0.476 57.420 58.000 -0.173 0.000 1.446 188 F CB -0.403 38.492 39.000 -0.176 0.000 1.092 188 F HN -0.036 nan 8.300 nan 0.000 0.554 192 E N 1.359 121.706 120.200 0.244 0.000 2.473 192 E HA 0.372 4.718 4.350 -0.006 0.000 0.204 192 E C 0.315 176.996 176.600 0.134 0.000 0.994 192 E CA 0.308 56.803 56.400 0.159 0.000 0.945 192 E CB 0.710 30.496 29.700 0.142 0.000 0.990 192 E HN 0.423 nan 8.360 nan 0.000 0.493 193 S N -0.785 115.012 115.700 0.161 0.000 2.638 193 S HA 0.256 4.722 4.470 -0.006 0.000 0.298 193 S C 0.672 175.295 174.600 0.038 0.000 1.111 193 S CA -0.531 57.736 58.200 0.111 0.000 1.027 193 S CB 1.510 64.803 63.200 0.155 0.000 1.064 193 S HN 0.156 nan 8.310 nan 0.000 0.525 194 E N 0.833 120.951 120.200 -0.138 0.000 2.371 194 E HA 0.090 4.436 4.350 -0.006 0.000 0.194 194 E C -0.807 175.509 176.600 -0.475 0.000 1.012 194 E CA 0.526 56.714 56.400 -0.353 0.000 0.860 194 E CB 0.122 29.497 29.700 -0.540 0.000 0.811 194 E HN 0.666 nan 8.360 nan 0.000 0.502 195 Y N 0.095 120.405 120.300 0.016 0.000 2.717 195 Y HA 0.369 4.915 4.550 -0.007 0.000 0.329 195 Y C -0.092 175.858 175.900 0.084 0.000 1.017 195 Y CA -0.527 57.572 58.100 -0.002 0.000 1.275 195 Y CB 1.152 39.548 38.460 -0.107 0.000 1.109 195 Y HN -0.220 nan 8.280 nan 0.000 0.511 199 R N 4.228 124.855 120.500 0.212 0.000 2.532 199 R HA 0.869 5.205 4.340 -0.006 0.000 0.295 199 R C -0.977 175.448 176.300 0.208 0.000 0.968 199 R CA -0.671 55.559 56.100 0.218 0.000 0.916 199 R CB 2.114 32.481 30.300 0.112 0.000 1.124 199 R HN 0.555 nan 8.270 nan 0.000 0.463 200 L N 1.284 122.649 121.223 0.237 0.000 2.334 200 L HA 0.555 4.891 4.340 -0.006 0.000 0.270 200 L C 0.064 177.066 176.870 0.219 0.000 1.018 200 L CA -0.752 54.220 54.840 0.221 0.000 0.811 200 L CB 1.520 43.709 42.059 0.216 0.000 1.271 200 L HN 0.574 nan 8.230 nan 0.000 0.443 201 H N -0.384 118.718 119.070 0.053 0.000 2.985 201 H HA 0.418 4.970 4.556 -0.008 0.000 0.360 201 H C -1.643 173.722 175.328 0.062 0.000 1.221 201 H CA -0.756 55.209 56.048 -0.139 0.000 1.121 201 H CB 2.752 32.359 29.762 -0.259 0.000 1.854 201 H HN 0.649 nan 8.280 nan 0.000 0.551 221 V N 1.316 121.258 119.914 0.047 0.000 2.278 221 V HA -0.331 3.785 4.120 -0.006 0.000 0.251 221 V C 2.297 178.431 176.094 0.065 0.000 1.062 221 V CA 2.630 64.952 62.300 0.037 0.000 1.038 221 V CB -0.550 31.283 31.823 0.016 0.000 0.646 221 V HN 0.439 nan 8.190 nan 0.000 0.447 222 S N -0.477 115.285 115.700 0.104 0.000 2.365 222 S HA -0.347 4.120 4.470 -0.006 0.000 0.221 222 S C 2.068 176.698 174.600 0.050 0.000 1.037 222 S CA 2.456 60.714 58.200 0.097 0.000 1.060 222 S CB -0.431 62.873 63.200 0.173 0.000 0.974 222 S HN 0.702 nan 8.310 nan 0.000 0.427 223 E N 0.259 120.491 120.200 0.055 0.000 2.130 223 E HA -0.134 4.212 4.350 -0.006 0.000 0.196 223 E C 1.906 178.527 176.600 0.036 0.000 0.998 223 E CA 1.708 58.125 56.400 0.029 0.000 0.806 223 E CB -0.344 29.370 29.700 0.024 0.000 0.738 223 E HN 0.729 nan 8.360 nan 0.000 0.459 224 I N -0.049 120.548 120.570 0.047 0.000 2.202 224 I HA -0.258 3.909 4.170 -0.006 0.000 0.242 224 I C 2.310 178.534 176.117 0.177 0.000 1.091 224 I CA 1.488 62.841 61.300 0.087 0.000 1.368 224 I CB -0.464 37.595 38.000 0.098 0.000 1.058 224 I HN 0.132 nan 8.210 nan 0.000 0.410 225 T N 0.738 115.374 114.554 0.137 0.000 2.746 225 T HA -0.127 4.219 4.350 -0.006 0.000 0.267 225 T C 1.732 176.488 174.700 0.092 0.000 1.039 225 T CA 1.384 63.567 62.100 0.139 0.000 1.142 225 T CB -0.329 68.590 68.868 0.085 0.000 0.866 225 T HN 0.292 nan 8.240 nan 0.000 0.444 226 N N 0.693 119.414 118.700 0.035 0.000 2.142 226 N HA -0.118 4.618 4.740 -0.006 0.000 0.186 226 N C 1.704 177.202 175.510 -0.021 0.000 1.023 226 N CA 0.945 53.984 53.050 -0.017 0.000 0.852 226 N CB -0.700 37.748 38.487 -0.065 0.000 0.998 226 N HN 0.569 nan 8.380 nan 0.000 0.424 227 H N 0.078 119.085 119.070 -0.105 0.000 2.289 227 H HA -0.182 4.370 4.556 -0.007 0.000 0.296 227 H C 1.354 176.543 175.328 -0.232 0.000 1.091 227 H CA 1.800 57.724 56.048 -0.208 0.000 1.274 227 H CB -0.180 29.388 29.762 -0.324 0.000 1.364 227 H HN 0.211 nan 8.280 nan 0.000 0.490 228 Y N 0.588 120.813 120.300 -0.126 0.000 2.373 228 Y HA -0.084 4.462 4.550 -0.007 0.000 0.293 228 Y C 2.944 178.768 175.900 -0.128 0.000 1.129 228 Y CA 0.536 58.546 58.100 -0.149 0.000 1.226 228 Y CB -0.310 38.151 38.460 0.000 0.000 1.000 228 Y HN 0.163 nan 8.280 nan 0.000 0.549 229 L N -0.336 120.909 121.223 0.037 0.000 2.027 229 L HA -0.242 4.095 4.340 -0.006 0.000 0.206 229 L C 1.984 178.807 176.870 -0.079 0.000 1.074 229 L CA 1.246 56.077 54.840 -0.015 0.000 0.745 229 L CB -0.442 41.604 42.059 -0.022 0.000 0.898 229 L HN 0.262 nan 8.230 nan 0.000 0.433 230 N N 0.053 118.688 118.700 -0.108 0.000 2.244 230 N HA -0.169 4.567 4.740 -0.006 0.000 0.183 230 N C 1.790 177.218 175.510 -0.137 0.000 1.016 230 N CA 0.976 53.957 53.050 -0.115 0.000 0.866 230 N CB -0.194 38.233 38.487 -0.101 0.000 0.980 230 N HN 0.175 nan 8.380 nan 0.000 0.430 231 L N 1.666 122.776 121.223 -0.187 0.000 2.083 231 L HA -0.014 4.322 4.340 -0.006 0.000 0.209 231 L C 2.015 178.813 176.870 -0.120 0.000 1.083 231 L CA 1.117 55.850 54.840 -0.178 0.000 0.752 231 L CB -0.724 41.197 42.059 -0.230 0.000 0.899 231 L HN 0.142 nan 8.230 nan 0.000 0.433 232 L N -1.250 119.923 121.223 -0.084 0.000 2.127 232 L HA -0.187 4.150 4.340 -0.006 0.000 0.211 232 L C 2.238 179.053 176.870 -0.090 0.000 1.089 232 L CA 1.714 56.512 54.840 -0.070 0.000 0.757 232 L CB -0.343 41.691 42.059 -0.042 0.000 0.899 232 L HN 0.227 nan 8.230 nan 0.000 0.434 233 V N -0.452 119.384 119.914 -0.129 0.000 2.426 233 V HA -0.112 4.004 4.120 -0.006 0.000 0.242 233 V C 2.526 178.571 176.094 -0.081 0.000 1.036 233 V CA 1.318 63.526 62.300 -0.154 0.000 1.044 233 V CB -0.244 31.390 31.823 -0.316 0.000 0.688 233 V HN 0.623 nan 8.190 nan 0.000 0.462 234 S N -0.262 115.393 115.700 -0.075 0.000 2.653 234 S HA -0.127 4.340 4.470 -0.006 0.000 0.233 234 S C 1.506 176.046 174.600 -0.100 0.000 0.970 234 S CA 1.301 59.483 58.200 -0.031 0.000 0.947 234 S CB -0.257 62.933 63.200 -0.017 0.000 0.771 234 S HN 0.587 nan 8.310 nan 0.000 0.538 235 E N 0.956 121.023 120.200 -0.221 0.000 2.170 235 E HA 0.053 4.400 4.350 -0.006 0.000 0.191 235 E C 1.436 177.796 176.600 -0.401 0.000 0.981 235 E CA 0.965 57.159 56.400 -0.344 0.000 0.830 235 E CB -0.025 29.381 29.700 -0.490 0.000 0.775 235 E HN 0.844 nan 8.360 nan 0.000 0.470 236 H N -1.074 117.980 119.070 -0.027 0.000 2.344 236 H HA 0.117 4.669 4.556 -0.006 0.000 0.307 236 H C 0.691 176.040 175.328 0.035 0.000 1.057 236 H CA 1.144 57.187 56.048 -0.007 0.000 1.373 236 H CB -0.379 29.371 29.762 -0.019 0.000 1.421 236 H HN 0.042 nan 8.280 nan 0.000 0.532 237 T N -0.567 114.086 114.554 0.166 0.000 2.926 237 T HA 0.301 4.647 4.350 -0.006 0.000 0.307 237 T C 1.058 175.837 174.700 0.132 0.000 1.059 237 T CA -0.184 62.050 62.100 0.223 0.000 1.122 237 T CB 1.377 70.421 68.868 0.292 0.000 0.972 237 T HN 0.364 nan 8.240 nan 0.000 0.545 238 A N 2.297 125.176 122.820 0.099 0.000 2.476 238 A HA 0.477 4.794 4.320 -0.006 0.000 0.263 238 A C -0.111 177.205 177.584 -0.448 0.000 1.342 238 A CA -0.728 51.191 52.037 -0.198 0.000 0.926 238 A CB -0.696 18.122 19.000 -0.303 0.000 1.019 238 A HN 0.747 nan 8.150 nan 0.000 0.515 239 F N 0.471 120.424 119.950 0.006 0.000 2.434 239 F HA 0.282 4.805 4.527 -0.006 0.000 0.355 239 F C 0.443 176.241 175.800 -0.003 0.000 1.115 239 F CA -0.882 57.120 58.000 0.004 0.000 1.010 239 F CB 1.040 40.050 39.000 0.017 0.000 1.234 239 F HN 0.331 nan 8.300 nan 0.000 0.439 240 E N 2.357 122.610 120.200 0.088 0.000 2.608 240 E HA 0.008 4.355 4.350 -0.006 0.000 0.259 240 E C -0.409 176.236 176.600 0.075 0.000 0.951 240 E CA 0.424 56.850 56.400 0.042 0.000 0.945 240 E CB 0.744 30.450 29.700 0.009 0.000 0.916 240 E HN 0.613 nan 8.360 nan 0.000 0.477 241 T N 1.974 116.553 114.554 0.043 0.000 2.910 241 T HA 0.355 4.702 4.350 -0.006 0.000 0.287 241 T C 0.225 174.932 174.700 0.012 0.000 1.050 241 T CA 0.057 62.187 62.100 0.050 0.000 1.011 241 T CB 1.850 70.772 68.868 0.089 0.000 1.195 241 T HN 0.548 nan 8.240 nan 0.000 0.540 242 T N 1.459 116.023 114.554 0.016 0.000 3.131 242 T HA 0.261 4.608 4.350 -0.006 0.000 0.283 242 T C 0.792 175.489 174.700 -0.005 0.000 0.906 242 T CA -0.204 61.894 62.100 -0.003 0.000 0.882 242 T CB -0.339 68.530 68.868 0.002 0.000 1.208 242 T HN 0.498 nan 8.240 nan 0.000 0.561 246 T N -3.499 110.828 114.554 -0.378 0.000 3.337 246 T HA 0.356 4.703 4.350 -0.006 0.000 0.299 246 T C 1.646 176.255 174.700 -0.151 0.000 0.998 246 T CA 0.768 62.687 62.100 -0.301 0.000 0.948 246 T CB 0.429 69.193 68.868 -0.174 0.000 1.170 246 T HN 0.866 nan 8.240 nan 0.000 0.508 247 G N 2.002 110.725 108.800 -0.128 0.000 2.499 247 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.221 247 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.221 247 G C 1.265 176.149 174.900 -0.026 0.000 1.109 247 G CA 0.464 45.527 45.100 -0.062 0.000 0.749 247 G HN 0.548 nan 8.290 nan 0.000 0.568 248 N N 0.377 119.064 118.700 -0.022 0.000 2.282 248 N HA 0.269 5.005 4.740 -0.006 0.000 0.240 248 N C 0.458 176.024 175.510 0.093 0.000 1.182 248 N CA -0.033 53.043 53.050 0.042 0.000 0.874 248 N CB 0.515 39.042 38.487 0.067 0.000 1.126 248 N HN 0.181 nan 8.380 nan 0.000 0.516 249 A N 0.001 122.859 122.820 0.063 0.000 2.496 249 A HA 0.333 4.650 4.320 -0.006 0.000 0.278 249 A C 1.494 179.231 177.584 0.255 0.000 1.137 249 A CA 0.238 52.372 52.037 0.162 0.000 0.805 249 A CB -0.157 18.918 19.000 0.125 0.000 1.077 249 A HN 0.334 nan 8.150 nan 0.000 0.513 250 G N 1.808 110.789 108.800 0.301 0.000 2.421 250 G HA2 0.010 3.967 3.960 -0.006 0.000 0.217 250 G HA3 0.010 3.967 3.960 -0.006 0.000 0.217 250 G C 0.465 175.573 174.900 0.348 0.000 1.143 250 G CA 0.416 45.706 45.100 0.316 0.000 0.784 250 G HN 0.681 nan 8.290 nan 0.000 0.541 251 E N 0.701 121.080 120.200 0.297 0.000 2.044 251 E HA 0.483 4.829 4.350 -0.006 0.000 0.282 251 E C -0.279 176.574 176.600 0.421 0.000 1.031 251 E CA -0.291 56.257 56.400 0.246 0.000 0.824 251 E CB 0.532 30.156 29.700 -0.127 0.000 1.076 251 E HN 0.799 nan 8.360 nan 0.000 0.395 252 H N 1.060 120.306 119.070 0.294 0.000 2.960 252 H HA 0.884 5.437 4.556 -0.005 0.000 0.323 252 H C -1.263 173.995 175.328 -0.117 0.000 1.326 252 H CA -1.133 55.014 56.048 0.164 0.000 1.124 252 H CB 1.076 30.931 29.762 0.155 0.000 1.853 252 H HN 0.386 nan 8.280 nan 0.000 0.536 258 L N 1.757 123.105 121.223 0.207 0.000 2.127 258 L HA 0.260 4.597 4.340 -0.006 0.000 0.203 258 L C 2.049 179.011 176.870 0.155 0.000 1.080 258 L CA 2.139 57.118 54.840 0.232 0.000 0.768 258 L CB -0.303 41.897 42.059 0.234 0.000 0.924 258 L HN 0.175 nan 8.230 nan 0.000 0.444 259 A N 0.237 123.172 122.820 0.191 0.000 1.940 259 A HA -0.262 4.054 4.320 -0.006 0.000 0.219 259 A C 2.160 179.874 177.584 0.217 0.000 1.176 259 A CA 1.869 54.078 52.037 0.285 0.000 0.631 259 A CB -0.839 18.334 19.000 0.289 0.000 0.814 259 A HN 0.748 nan 8.150 nan 0.000 0.446 260 E N 0.357 120.637 120.200 0.134 0.000 2.347 260 E HA -0.069 4.278 4.350 -0.006 0.000 0.196 260 E C 1.543 178.185 176.600 0.070 0.000 1.008 260 E CA 1.170 57.628 56.400 0.096 0.000 0.852 260 E CB -0.413 29.327 29.700 0.068 0.000 0.783 260 E HN 0.846 nan 8.360 nan 0.000 0.505 261 I N -1.590 119.015 120.570 0.058 0.000 4.018 261 I HA 0.286 4.452 4.170 -0.006 0.000 0.337 261 I C 0.061 176.124 176.117 -0.090 0.000 1.327 261 I CA -0.551 60.783 61.300 0.057 0.000 1.100 261 I CB 0.253 38.323 38.000 0.116 0.000 1.025 261 I HN -0.120 nan 8.210 nan 0.000 0.396 262 L N 4.556 125.624 121.223 -0.258 0.000 2.289 262 L HA 0.530 4.866 4.340 -0.006 0.000 0.285 262 L C -2.271 174.057 176.870 -0.904 0.000 1.049 262 L CA -1.849 52.642 54.840 -0.583 0.000 0.804 262 L CB 1.129 42.816 42.059 -0.621 0.000 1.195 262 L HN -0.033 nan 8.230 nan 0.000 0.428 263 P HA 0.217 nan 4.420 nan 0.000 0.279 263 P C -1.170 175.800 177.300 -0.549 0.000 1.239 263 P CA -0.241 62.525 63.100 -0.558 0.000 0.789 263 P CB 0.833 32.266 31.700 -0.445 0.000 0.933 264 F N 0.426 120.394 119.950 0.030 0.000 2.443 264 F HA 0.355 4.887 4.527 0.009 0.000 0.335 264 F C 1.347 177.161 175.800 0.022 0.000 1.104 264 F CA -0.437 57.599 58.000 0.060 0.000 1.013 264 F CB 1.665 40.682 39.000 0.029 0.000 1.136 264 F HN 0.187 nan 8.300 nan 0.000 0.470 265 S N 1.105 116.958 115.700 0.256 0.000 2.632 265 S HA 0.318 4.784 4.470 -0.006 0.000 0.271 265 S C 0.035 174.651 174.600 0.027 0.000 1.260 265 S CA -0.403 57.804 58.200 0.012 0.000 1.010 265 S CB 0.979 64.127 63.200 -0.087 0.000 0.965 265 S HN 0.706 nan 8.310 nan 0.000 0.534 266 T N 2.484 117.013 114.554 -0.042 0.000 2.919 266 T HA 0.501 4.848 4.350 -0.006 0.000 0.302 266 T C 1.112 175.771 174.700 -0.069 0.000 1.031 266 T CA 0.939 63.006 62.100 -0.055 0.000 1.127 266 T CB -0.499 68.327 68.868 -0.071 0.000 0.952 266 T HN 1.212 nan 8.240 nan 0.000 0.540 267 G N 3.857 112.579 108.800 -0.130 0.000 2.634 267 G HA2 -0.333 3.624 3.960 -0.006 0.000 0.309 267 G HA3 -0.333 3.624 3.960 -0.006 0.000 0.309 267 G C 0.413 175.172 174.900 -0.235 0.000 1.265 267 G CA 1.011 45.956 45.100 -0.259 0.000 0.998 267 G HN 0.809 nan 8.290 nan 0.000 0.551 268 Y N 2.124 122.435 120.300 0.019 0.000 2.583 268 Y HA 0.215 4.746 4.550 -0.032 0.000 0.293 268 Y C 3.037 178.956 175.900 0.033 0.000 1.157 268 Y CA 1.328 59.444 58.100 0.028 0.000 1.315 268 Y CB -0.112 38.359 38.460 0.020 0.000 1.021 268 Y HN 0.542 nan 8.280 nan 0.000 0.536 269 S N -0.737 115.048 115.700 0.143 0.000 2.607 269 S HA -0.088 4.378 4.470 -0.006 0.000 0.224 269 S C 1.894 176.580 174.600 0.143 0.000 0.969 269 S CA 0.214 58.486 58.200 0.121 0.000 0.927 269 S CB -0.767 62.471 63.200 0.063 0.000 0.772 269 S HN 0.590 nan 8.310 nan 0.000 0.533 270 I N 2.424 123.070 120.570 0.127 0.000 2.226 270 I HA -0.228 3.938 4.170 -0.006 0.000 0.245 270 I C 2.591 178.802 176.117 0.157 0.000 1.100 270 I CA 1.926 63.321 61.300 0.159 0.000 1.374 270 I CB -0.143 37.898 38.000 0.068 0.000 1.057 270 I HN 0.406 nan 8.210 nan 0.000 0.413 271 E N 0.756 121.009 120.200 0.088 0.000 2.112 271 E HA -0.109 4.237 4.350 -0.006 0.000 0.190 271 E C -0.726 175.885 176.600 0.018 0.000 0.979 271 E CA 0.638 57.029 56.400 -0.016 0.000 0.814 271 E CB -1.943 27.711 29.700 -0.077 0.000 0.762 271 E HN 0.444 nan 8.360 nan 0.000 0.460 272 P HA -0.144 nan 4.420 nan 0.000 0.216 272 P C 1.414 178.785 177.300 0.120 0.000 1.153 272 P CA 1.087 64.238 63.100 0.084 0.000 0.848 272 P CB -0.306 31.462 31.700 0.114 0.000 0.787 273 Y N 1.020 121.350 120.300 0.050 0.000 2.352 273 Y HA -0.151 4.394 4.550 -0.009 0.000 0.292 273 Y C 2.004 177.949 175.900 0.076 0.000 1.136 273 Y CA 1.313 59.451 58.100 0.064 0.000 1.227 273 Y CB -0.643 37.855 38.460 0.064 0.000 0.991 273 Y HN 0.003 nan 8.280 nan 0.000 0.545 274 E N -0.355 119.841 120.200 -0.006 0.000 2.058 274 E HA -0.225 4.122 4.350 -0.006 0.000 0.194 274 E C 2.099 178.638 176.600 -0.102 0.000 0.997 274 E CA 1.573 57.937 56.400 -0.060 0.000 0.801 274 E CB -0.152 29.559 29.700 0.017 0.000 0.746 274 E HN 0.357 nan 8.360 nan 0.000 0.450 275 I N 0.655 121.177 120.570 -0.080 0.000 2.142 275 I HA -0.223 3.944 4.170 -0.006 0.000 0.240 275 I C 2.446 178.487 176.117 -0.127 0.000 1.078 275 I CA 1.084 62.334 61.300 -0.084 0.000 1.343 275 I CB -1.092 36.871 38.000 -0.063 0.000 1.046 275 I HN 0.042 nan 8.210 nan 0.000 0.405 276 V N 0.406 120.243 119.914 -0.127 0.000 2.392 276 V HA -0.317 3.799 4.120 -0.006 0.000 0.249 276 V C 2.431 178.379 176.094 -0.243 0.000 1.059 276 V CA 1.921 64.141 62.300 -0.134 0.000 1.051 276 V CB -0.920 30.907 31.823 0.006 0.000 0.658 276 V HN 0.391 nan 8.190 nan 0.000 0.455 277 Y N 0.319 120.263 120.300 -0.594 0.000 2.200 277 Y HA -0.163 4.384 4.550 -0.004 0.000 0.290 277 Y C 2.221 177.914 175.900 -0.345 0.000 1.137 277 Y CA 1.569 59.314 58.100 -0.591 0.000 1.163 277 Y CB -0.170 37.755 38.460 -0.892 0.000 0.988 277 Y HN 0.179 nan 8.280 nan 0.000 0.518 278 I N -0.712 119.716 120.570 -0.237 0.000 2.179 278 I HA -0.314 3.853 4.170 -0.006 0.000 0.242 278 I C 2.066 178.038 176.117 -0.241 0.000 1.088 278 I CA 0.911 62.109 61.300 -0.169 0.000 1.357 278 I CB -0.437 37.542 38.000 -0.034 0.000 1.051 278 I HN 0.244 nan 8.210 nan 0.000 0.409 279 L N 0.530 121.613 121.223 -0.234 0.000 2.046 279 L HA -0.212 4.124 4.340 -0.006 0.000 0.208 279 L C 2.433 179.124 176.870 -0.299 0.000 1.077 279 L CA 1.794 56.490 54.840 -0.240 0.000 0.747 279 L CB -0.945 40.964 42.059 -0.251 0.000 0.896 279 L HN 0.241 nan 8.230 nan 0.000 0.432 280 E N -1.284 118.705 120.200 -0.353 0.000 2.077 280 E HA -0.252 4.094 4.350 -0.006 0.000 0.193 280 E C 2.262 178.576 176.600 -0.476 0.000 0.989 280 E CA 1.087 57.270 56.400 -0.362 0.000 0.800 280 E CB 0.076 29.584 29.700 -0.320 0.000 0.746 280 E HN 0.170 nan 8.360 nan 0.000 0.452 281 R N -0.571 119.472 120.500 -0.761 0.000 2.128 281 R HA 0.027 4.364 4.340 -0.006 0.000 0.211 281 R C 1.046 176.751 176.300 -0.992 0.000 1.067 281 R CA 0.964 56.464 56.100 -1.001 0.000 1.010 281 R CB 0.123 29.408 30.300 -1.692 0.000 0.922 281 R HN 0.060 nan 8.270 nan 0.000 0.457 282 F N -1.476 118.187 119.950 -0.477 0.000 2.682 282 F HA 0.425 4.948 4.527 -0.007 0.000 0.308 282 F C 1.751 177.294 175.800 -0.428 0.000 1.093 282 F CA 0.141 57.828 58.000 -0.522 0.000 1.244 282 F CB 0.502 39.086 39.000 -0.693 0.000 1.052 282 F HN 0.118 nan 8.300 nan 0.000 0.573 283 G N 0.075 108.746 108.800 -0.214 0.000 2.679 283 G HA2 -0.009 3.948 3.960 -0.006 0.000 0.212 283 G HA3 -0.009 3.948 3.960 -0.006 0.000 0.212 283 G C 0.820 175.577 174.900 -0.238 0.000 1.137 283 G CA 0.375 45.368 45.100 -0.178 0.000 0.787 283 G HN 0.049 nan 8.290 nan 0.000 0.534 284 K N -1.163 119.071 120.400 -0.276 0.000 2.466 284 K HA 0.290 4.606 4.320 -0.006 0.000 0.260 284 K C -1.594 174.828 176.600 -0.295 0.000 1.011 284 K CA -1.001 55.129 56.287 -0.263 0.000 0.871 284 K CB 1.443 33.879 32.500 -0.106 0.000 1.404 284 K HN 0.119 nan 8.250 nan 0.000 0.450 285 W N 1.825 123.172 121.300 0.078 0.000 1.978 285 W HA 0.321 4.979 4.660 -0.004 0.000 0.373 285 W C 0.178 176.604 176.519 -0.155 0.000 0.813 285 W CA -0.286 57.033 57.345 -0.044 0.000 1.571 285 W CB 0.459 29.880 29.460 -0.064 0.000 1.746 285 W HN 0.484 nan 8.180 nan 0.000 0.302 286 E N 1.072 121.252 120.200 -0.032 0.000 2.314 286 E HA 0.333 4.679 4.350 -0.006 0.000 0.272 286 E C 0.037 176.593 176.600 -0.072 0.000 0.884 286 E CA -0.660 55.713 56.400 -0.046 0.000 0.753 286 E CB 0.841 30.530 29.700 -0.017 0.000 1.213 286 E HN 0.183 nan 8.360 nan 0.000 0.432 287 N N 1.957 120.619 118.700 -0.064 0.000 2.754 287 N HA -0.181 4.555 4.740 -0.006 0.000 0.248 287 N C 0.390 175.886 175.510 -0.023 0.000 1.093 287 N CA 0.885 53.925 53.050 -0.017 0.000 0.699 287 N CB -1.135 37.379 38.487 0.045 0.000 1.016 287 N HN 0.294 nan 8.380 nan 0.000 0.552 288 V N -0.256 119.513 119.914 -0.243 0.000 2.594 288 V HA -0.216 3.901 4.120 -0.006 0.000 0.253 288 V C 2.135 178.227 176.094 -0.003 0.000 1.069 288 V CA 2.116 64.168 62.300 -0.412 0.000 1.082 288 V CB -0.251 31.230 31.823 -0.572 0.000 0.680 288 V HN 0.526 nan 8.190 nan 0.000 0.469 289 E N 0.017 120.208 120.200 -0.016 0.000 2.265 289 E HA -0.257 4.089 4.350 -0.006 0.000 0.196 289 E C 2.185 178.784 176.600 -0.001 0.000 0.996 289 E CA 1.064 57.469 56.400 0.007 0.000 0.832 289 E CB 0.034 29.724 29.700 -0.017 0.000 0.756 289 E HN 0.695 nan 8.360 nan 0.000 0.491 290 E N -0.879 119.309 120.200 -0.020 0.000 2.107 290 E HA -0.111 4.236 4.350 -0.006 0.000 0.191 290 E C -0.152 176.172 176.600 -0.460 0.000 0.982 290 E CA 0.655 56.907 56.400 -0.247 0.000 0.809 290 E CB 0.220 29.751 29.700 -0.283 0.000 0.756 290 E HN 0.150 nan 8.360 nan 0.000 0.459 291 F N 0.035 120.163 119.950 0.297 0.000 2.564 291 F HA 0.282 4.806 4.527 -0.005 0.000 0.329 291 F C 0.938 176.968 175.800 0.382 0.000 1.458 291 F CA -0.503 57.685 58.000 0.314 0.000 1.117 291 F CB 0.701 39.944 39.000 0.406 0.000 1.383 291 F HN -0.232 nan 8.300 nan 0.000 0.571 292 K N 0.387 120.991 120.400 0.340 0.000 2.063 292 K HA -0.235 4.082 4.320 -0.006 0.000 0.208 292 K C 1.710 178.491 176.600 0.302 0.000 1.048 292 K CA 2.016 58.480 56.287 0.294 0.000 0.928 292 K CB 0.065 32.660 32.500 0.159 0.000 0.713 292 K HN 0.354 nan 8.250 nan 0.000 0.442 293 D N -0.601 119.954 120.400 0.258 0.000 2.183 293 D HA -0.089 4.548 4.640 -0.006 0.000 0.203 293 D C 1.624 178.065 176.300 0.236 0.000 0.969 293 D CA 0.594 54.745 54.000 0.252 0.000 0.842 293 D CB 0.293 41.256 40.800 0.272 0.000 0.957 293 D HN -0.032 nan 8.370 nan 0.000 0.484 294 V N -0.038 119.888 119.914 0.020 0.000 2.307 294 V HA -0.178 3.938 4.120 -0.006 0.000 0.245 294 V C 2.050 178.008 176.094 -0.226 0.000 1.045 294 V CA 1.270 63.278 62.300 -0.487 0.000 1.024 294 V CB -0.666 30.549 31.823 -1.014 0.000 0.651 294 V HN 0.174 nan 8.190 nan 0.000 0.449 295 F N 0.714 120.695 119.950 0.052 0.000 2.202 295 F HA -0.174 4.351 4.527 -0.004 0.000 0.301 295 F C 2.247 178.207 175.800 0.268 0.000 1.082 295 F CA 1.740 59.869 58.000 0.214 0.000 1.313 295 F CB -0.449 38.763 39.000 0.354 0.000 1.024 295 F HN 0.239 nan 8.300 nan 0.000 0.495 296 D N -0.512 120.109 120.400 0.368 0.000 2.103 296 D HA -0.124 4.512 4.640 -0.006 0.000 0.199 296 D C 2.218 178.645 176.300 0.212 0.000 0.978 296 D CA 1.127 55.284 54.000 0.262 0.000 0.829 296 D CB -0.499 40.421 40.800 0.200 0.000 0.981 296 D HN 0.355 nan 8.370 nan 0.000 0.464 297 Q N 0.155 120.080 119.800 0.208 0.000 2.187 297 Q HA 0.211 4.548 4.340 -0.006 0.000 0.199 297 Q C 0.968 177.065 176.000 0.162 0.000 0.957 297 Q CA 0.788 56.706 55.803 0.191 0.000 0.857 297 Q CB 0.374 29.265 28.738 0.257 0.000 0.929 297 Q HN 0.241 nan 8.270 nan 0.000 0.453 298 G N 0.998 109.863 108.800 0.109 0.000 2.730 298 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.686 298 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.686 298 G C -0.858 174.019 174.900 -0.037 0.000 1.343 298 G CA -0.797 44.308 45.100 0.009 0.000 0.826 298 G HN 0.099 nan 8.290 nan 0.000 0.582 299 I N 1.054 121.537 120.570 -0.144 0.000 2.377 299 I HA 0.440 4.606 4.170 -0.006 0.000 0.293 299 I C 0.455 176.553 176.117 -0.031 0.000 0.987 299 I CA -0.480 60.752 61.300 -0.113 0.000 1.185 299 I CB 1.409 39.252 38.000 -0.262 0.000 1.341 299 I HN 0.594 nan 8.210 nan 0.000 0.455 300 E N 6.664 126.900 120.200 0.059 0.000 2.187 300 E HA 0.586 4.932 4.350 -0.006 0.000 0.268 300 E C -0.940 175.705 176.600 0.074 0.000 0.896 300 E CA -0.597 55.826 56.400 0.037 0.000 0.766 300 E CB 2.866 32.633 29.700 0.111 0.000 1.142 300 E HN 0.414 nan 8.360 nan 0.000 0.408 301 I N 3.428 123.986 120.570 -0.019 0.000 2.389 301 I HA 0.349 4.516 4.170 -0.006 0.000 0.288 301 I C -0.741 175.365 176.117 -0.019 0.000 0.999 301 I CA -0.627 60.704 61.300 0.052 0.000 1.129 301 I CB 0.826 38.847 38.000 0.035 0.000 1.288 301 I HN 0.354 nan 8.210 nan 0.000 0.444 302 F N 3.847 123.875 119.950 0.130 0.000 2.470 302 F HA 0.505 5.028 4.527 -0.007 0.000 0.329 302 F C 0.163 176.000 175.800 0.062 0.000 1.072 302 F CA -0.441 57.606 58.000 0.078 0.000 0.989 302 F CB 1.552 40.535 39.000 -0.028 0.000 1.193 302 F HN 0.329 nan 8.300 nan 0.000 0.481 303 Q N 3.299 123.251 119.800 0.254 0.000 2.337 303 Q HA 0.493 4.829 4.340 -0.006 0.000 0.260 303 Q C -1.294 174.799 176.000 0.155 0.000 0.982 303 Q CA -0.274 55.622 55.803 0.155 0.000 0.734 303 Q CB 2.390 31.174 28.738 0.077 0.000 1.272 303 Q HN 0.530 nan 8.270 nan 0.000 0.461 304 I N 1.294 121.954 120.570 0.150 0.000 2.377 304 I HA 0.243 4.410 4.170 -0.006 0.000 0.293 304 I C 0.244 176.447 176.117 0.142 0.000 0.987 304 I CA -0.659 60.718 61.300 0.127 0.000 1.185 304 I CB 1.545 39.601 38.000 0.094 0.000 1.341 304 I HN 0.397 nan 8.210 nan 0.000 0.455 305 E N 5.168 125.444 120.200 0.127 0.000 2.194 305 E HA 0.193 4.539 4.350 -0.006 0.000 0.284 305 E C -0.474 176.204 176.600 0.131 0.000 1.035 305 E CA -0.266 56.213 56.400 0.132 0.000 0.836 305 E CB 1.378 31.139 29.700 0.103 0.000 1.070 305 E HN 0.667 nan 8.360 nan 0.000 0.401 306 T N 1.020 115.680 114.554 0.176 0.000 2.882 306 T HA 0.143 4.489 4.350 -0.006 0.000 0.287 306 T C 1.151 175.933 174.700 0.137 0.000 1.014 306 T CA -0.786 61.422 62.100 0.180 0.000 1.049 306 T CB 1.027 70.072 68.868 0.295 0.000 1.001 306 T HN 0.296 nan 8.240 nan 0.000 0.525 307 L N 0.879 122.159 121.223 0.096 0.000 2.095 307 L HA 0.230 4.567 4.340 -0.006 0.000 0.204 307 L C 0.981 177.894 176.870 0.072 0.000 1.080 307 L CA 1.234 56.114 54.840 0.066 0.000 0.759 307 L CB -0.776 41.304 42.059 0.034 0.000 0.914 307 L HN 0.651 nan 8.230 nan 0.000 0.439 308 N N 1.158 119.903 118.700 0.075 0.000 2.529 308 N HA 0.199 4.936 4.740 -0.006 0.000 0.278 308 N C -2.281 173.313 175.510 0.140 0.000 1.146 308 N CA -1.096 51.996 53.050 0.071 0.000 0.980 308 N CB 0.434 38.928 38.487 0.011 0.000 1.124 308 N HN 0.124 nan 8.380 nan 0.000 0.458 309 P HA 0.022 nan 4.420 nan 0.000 0.272 309 P C -0.781 176.614 177.300 0.159 0.000 1.240 309 P CA 0.049 63.227 63.100 0.131 0.000 0.791 309 P CB 0.658 32.382 31.700 0.040 0.000 0.978 310 H N 0.645 119.697 119.070 -0.030 0.000 2.594 310 H HA 0.468 5.019 4.556 -0.009 0.000 0.304 310 H C -1.567 173.737 175.328 -0.039 0.000 1.068 310 H CA -0.300 55.627 56.048 -0.201 0.000 1.308 310 H CB -0.059 29.083 29.762 -1.033 0.000 1.409 310 H HN 0.157 nan 8.280 nan 0.000 0.460 311 F N 6.068 125.802 119.950 -0.361 0.000 2.745 311 F HA 0.314 4.845 4.527 0.008 0.000 0.343 311 F C -1.373 174.464 175.800 0.062 0.000 1.196 311 F CA -0.523 57.433 58.000 -0.073 0.000 1.021 311 F CB 0.361 39.411 39.000 0.084 0.000 1.297 311 F HN 0.699 nan 8.300 nan 0.000 0.486 312 H N 2.351 121.236 119.070 -0.309 0.000 2.693 312 H HA 0.353 4.919 4.556 0.018 0.000 0.348 312 H C -0.505 174.530 175.328 -0.489 0.000 1.222 312 H CA -1.222 54.545 56.048 -0.468 0.000 1.270 312 H CB 1.959 31.569 29.762 -0.253 0.000 1.798 312 H HN 0.400 nan 8.280 nan 0.000 0.592 313 E N 1.493 121.427 120.200 -0.442 0.000 2.376 313 E HA -0.064 4.283 4.350 -0.006 0.000 0.266 313 E C -0.836 175.725 176.600 -0.065 0.000 1.009 313 E CA -0.045 56.190 56.400 -0.275 0.000 0.902 313 E CB 0.712 30.230 29.700 -0.303 0.000 0.972 313 E HN 0.399 nan 8.360 nan 0.000 0.439 314 D N 2.807 123.219 120.400 0.021 0.000 2.343 314 D HA -0.011 4.626 4.640 -0.006 0.000 0.255 314 D C 0.289 176.588 176.300 -0.003 0.000 1.187 314 D CA -0.067 53.961 54.000 0.047 0.000 0.875 314 D CB 0.651 41.499 40.800 0.081 0.000 1.136 314 D HN 0.052 nan 8.370 nan 0.000 0.469 315 K N 2.464 122.843 120.400 -0.033 0.000 2.444 315 K HA 0.289 4.605 4.320 -0.006 0.000 0.193 315 K C 0.658 177.245 176.600 -0.021 0.000 1.024 315 K CA 0.319 56.516 56.287 -0.150 0.000 1.077 315 K CB -0.122 31.986 32.500 -0.652 0.000 0.833 315 K HN 0.731 nan 8.250 nan 0.000 0.517 316 G N 1.043 109.880 108.800 0.060 0.000 2.629 316 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.686 316 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.686 316 G C 0.211 175.179 174.900 0.113 0.000 1.232 316 G CA -0.456 44.691 45.100 0.079 0.000 0.803 316 G HN 0.068 nan 8.290 nan 0.000 0.638 317 K N -0.009 120.439 120.400 0.080 0.000 2.097 317 K HA -0.078 4.239 4.320 -0.006 0.000 0.205 317 K C 2.223 178.860 176.600 0.062 0.000 1.050 317 K CA 1.736 58.062 56.287 0.065 0.000 0.938 317 K CB -0.019 32.511 32.500 0.050 0.000 0.718 317 K HN 0.462 nan 8.250 nan 0.000 0.442 318 E N 0.435 120.680 120.200 0.075 0.000 2.077 318 E HA -0.213 4.133 4.350 -0.006 0.000 0.193 318 E C 1.835 178.483 176.600 0.081 0.000 0.989 318 E CA 1.456 57.898 56.400 0.070 0.000 0.800 318 E CB -0.142 29.602 29.700 0.074 0.000 0.746 318 E HN 0.370 nan 8.360 nan 0.000 0.452 319 H N -0.810 118.269 119.070 0.016 0.000 2.353 319 H HA -0.040 4.515 4.556 -0.002 0.000 0.300 319 H C 1.754 177.055 175.328 -0.046 0.000 1.090 319 H CA 1.828 57.876 56.048 0.001 0.000 1.327 319 H CB -0.177 29.585 29.762 -0.000 0.000 1.383 319 H HN 0.060 nan 8.280 nan 0.000 0.508 320 V N 0.583 120.411 119.914 -0.143 0.000 2.759 320 V HA -0.162 3.955 4.120 -0.006 0.000 0.256 320 V C 2.393 178.395 176.094 -0.153 0.000 1.080 320 V CA 2.034 64.220 62.300 -0.189 0.000 1.101 320 V CB -0.454 31.352 31.823 -0.029 0.000 0.698 320 V HN 0.459 nan 8.190 nan 0.000 0.477 321 K N 0.199 120.545 120.400 -0.091 0.000 2.262 321 K HA -0.013 4.304 4.320 -0.006 0.000 0.200 321 K C 1.245 177.814 176.600 -0.051 0.000 1.049 321 K CA 0.244 56.501 56.287 -0.050 0.000 0.979 321 K CB 0.283 32.779 32.500 -0.007 0.000 0.773 321 K HN 0.593 nan 8.250 nan 0.000 0.474 325 L N 2.387 123.603 121.223 -0.011 0.000 1.970 325 L HA -0.146 4.191 4.340 -0.006 0.000 0.212 325 L C 2.145 179.020 176.870 0.010 0.000 1.071 325 L CA 3.058 57.895 54.840 -0.006 0.000 0.751 325 L CB -0.721 41.335 42.059 -0.005 0.000 0.889 325 L HN 0.467 nan 8.230 nan 0.000 0.432 326 L N -1.587 119.655 121.223 0.031 0.000 2.552 326 L HA 0.169 4.506 4.340 -0.006 0.000 0.227 326 L C 2.318 179.228 176.870 0.067 0.000 1.146 326 L CA 1.422 56.291 54.840 0.048 0.000 0.858 326 L CB -1.940 40.153 42.059 0.057 0.000 0.969 326 L HN 0.393 nan 8.230 nan 0.000 0.451 327 S N -0.464 115.274 115.700 0.064 0.000 2.425 327 S HA 0.017 4.483 4.470 -0.006 0.000 0.225 327 S C 1.810 176.456 174.600 0.076 0.000 1.024 327 S CA 0.448 58.696 58.200 0.080 0.000 0.951 327 S CB -0.350 62.892 63.200 0.071 0.000 0.796 327 S HN 0.321 nan 8.310 nan 0.000 0.498 328 L N 1.502 122.755 121.223 0.049 0.000 2.341 328 L HA 0.460 4.796 4.340 -0.006 0.000 0.214 328 L C 2.703 179.591 176.870 0.030 0.000 1.115 328 L CA 1.011 55.863 54.840 0.021 0.000 0.820 328 L CB -1.048 40.996 42.059 -0.024 0.000 0.944 328 L HN 0.463 nan 8.230 nan 0.000 0.452 329 A N -1.591 121.257 122.820 0.047 0.000 1.929 329 A HA -0.144 4.173 4.320 -0.006 0.000 0.216 329 A C 2.301 180.021 177.584 0.227 0.000 1.176 329 A CA 1.968 54.064 52.037 0.099 0.000 0.628 329 A CB -0.771 18.281 19.000 0.087 0.000 0.816 329 A HN 0.369 nan 8.150 nan 0.000 0.444 330 T N 0.471 115.123 114.554 0.163 0.000 2.720 330 T HA -0.106 4.240 4.350 -0.006 0.000 0.268 330 T C 1.748 176.567 174.700 0.198 0.000 1.037 330 T CA 1.648 63.858 62.100 0.184 0.000 1.144 330 T CB -0.385 68.588 68.868 0.175 0.000 0.864 330 T HN 0.451 nan 8.240 nan 0.000 0.444 331 I N -0.423 120.232 120.570 0.142 0.000 2.353 331 I HA -0.094 4.072 4.170 -0.006 0.000 0.248 331 I C 2.196 178.350 176.117 0.062 0.000 1.119 331 I CA 1.094 62.451 61.300 0.095 0.000 1.417 331 I CB -0.380 37.657 38.000 0.062 0.000 1.078 331 I HN 0.226 nan 8.210 nan 0.000 0.421 332 Y N 1.504 121.751 120.300 -0.090 0.000 2.207 332 Y HA -0.302 4.245 4.550 -0.006 0.000 0.287 332 Y C 2.208 177.959 175.900 -0.249 0.000 1.156 332 Y CA 1.949 59.924 58.100 -0.209 0.000 1.182 332 Y CB -0.273 38.007 38.460 -0.299 0.000 0.979 332 Y HN 0.229 nan 8.280 nan 0.000 0.521 333 H N -1.212 117.959 119.070 0.169 0.000 2.539 333 H HA 0.172 4.724 4.556 -0.006 0.000 0.269 333 H C 0.927 176.277 175.328 0.036 0.000 0.980 333 H CA 0.395 56.496 56.048 0.089 0.000 1.152 333 H CB 0.086 29.920 29.762 0.121 0.000 1.407 333 H HN 0.031 nan 8.280 nan 0.000 0.564 334 S N 1.268 117.037 115.700 0.115 0.000 2.558 334 S HA -0.107 4.360 4.470 -0.006 0.000 0.293 334 S C 1.488 176.106 174.600 0.030 0.000 1.292 334 S CA -0.304 57.947 58.200 0.086 0.000 1.063 334 S CB 0.461 63.693 63.200 0.053 0.000 0.831 334 S HN 0.561 nan 8.310 nan 0.000 0.499 335 K N 3.945 124.362 120.400 0.028 0.000 2.589 335 K HA 0.078 4.394 4.320 -0.006 0.000 0.192 335 K C 0.796 177.381 176.600 -0.024 0.000 1.029 335 K CA 0.687 56.971 56.287 -0.004 0.000 1.031 335 K CB -0.176 32.316 32.500 -0.013 0.000 0.821 335 K HN 0.742 nan 8.250 nan 0.000 0.502 336 L N 0.061 121.279 121.223 -0.008 0.000 2.672 336 L HA 0.275 4.612 4.340 -0.006 0.000 0.236 336 L C 0.736 177.665 176.870 0.097 0.000 1.092 336 L CA -0.405 54.463 54.840 0.046 0.000 0.887 336 L CB 0.300 42.376 42.059 0.028 0.000 1.168 336 L HN 0.044 nan 8.230 nan 0.000 0.502 337 A N 1.001 123.817 122.820 -0.007 0.000 2.498 337 A HA 0.386 4.703 4.320 -0.006 0.000 0.239 337 A C 0.616 178.149 177.584 -0.085 0.000 1.068 337 A CA 0.279 52.270 52.037 -0.077 0.000 0.766 337 A CB -0.022 18.872 19.000 -0.177 0.000 1.003 337 A HN 0.329 nan 8.150 nan 0.000 0.497 338 T N -0.986 113.503 114.554 -0.107 0.000 2.937 338 T HA 0.415 4.762 4.350 -0.006 0.000 0.283 338 T C 0.787 175.416 174.700 -0.118 0.000 1.012 338 T CA 0.272 62.313 62.100 -0.098 0.000 0.997 338 T CB 1.080 69.879 68.868 -0.114 0.000 1.136 338 T HN 0.629 nan 8.240 nan 0.000 0.551 339 D N 0.430 120.776 120.400 -0.091 0.000 2.127 339 D HA -0.276 4.361 4.640 -0.006 0.000 0.190 339 D C 1.794 178.049 176.300 -0.074 0.000 1.000 339 D CA 2.158 56.109 54.000 -0.082 0.000 0.839 339 D CB -0.381 40.386 40.800 -0.054 0.000 0.955 339 D HN 0.655 nan 8.370 nan 0.000 0.446 340 N N -0.921 117.744 118.700 -0.058 0.000 2.166 340 N HA -0.163 4.574 4.740 -0.006 0.000 0.186 340 N C 2.003 177.502 175.510 -0.020 0.000 1.019 340 N CA 0.794 53.825 53.050 -0.033 0.000 0.856 340 N CB -0.171 38.296 38.487 -0.032 0.000 0.993 340 N HN 0.228 nan 8.380 nan 0.000 0.426 341 L N 2.001 123.195 121.223 -0.048 0.000 2.046 341 L HA -0.097 4.240 4.340 -0.006 0.000 0.208 341 L C 2.277 179.105 176.870 -0.069 0.000 1.077 341 L CA 1.467 56.291 54.840 -0.026 0.000 0.747 341 L CB -0.478 41.543 42.059 -0.063 0.000 0.896 341 L HN 0.074 nan 8.230 nan 0.000 0.432 342 R N -0.532 119.884 120.500 -0.140 0.000 2.075 342 R HA -0.120 4.217 4.340 -0.006 0.000 0.232 342 R C 2.234 178.553 176.300 0.031 0.000 1.126 342 R CA 1.568 57.570 56.100 -0.162 0.000 0.963 342 R CB -0.276 29.763 30.300 -0.435 0.000 0.858 342 R HN 0.395 nan 8.270 nan 0.000 0.435 343 K N 0.395 120.803 120.400 0.014 0.000 2.057 343 K HA -0.099 4.217 4.320 -0.006 0.000 0.206 343 K C 2.173 178.807 176.600 0.056 0.000 1.050 343 K CA 1.179 57.493 56.287 0.046 0.000 0.935 343 K CB -0.102 32.414 32.500 0.027 0.000 0.715 343 K HN 0.116 nan 8.250 nan 0.000 0.439 344 R N 0.750 121.292 120.500 0.070 0.000 2.105 344 R HA -0.096 4.241 4.340 -0.006 0.000 0.239 344 R C 2.340 178.698 176.300 0.097 0.000 1.135 344 R CA 1.280 57.466 56.100 0.143 0.000 0.967 344 R CB -0.391 30.068 30.300 0.265 0.000 0.861 344 R HN 0.201 nan 8.270 nan 0.000 0.442 345 I N 0.736 121.255 120.570 -0.086 0.000 2.110 345 I HA -0.306 3.861 4.170 -0.006 0.000 0.236 345 I C 2.340 178.426 176.117 -0.052 0.000 1.068 345 I CA 1.233 62.380 61.300 -0.254 0.000 1.333 345 I CB -0.291 37.539 38.000 -0.284 0.000 1.054 345 I HN 0.154 nan 8.210 nan 0.000 0.402 346 L N 0.731 121.963 121.223 0.015 0.000 2.030 346 L HA -0.379 3.958 4.340 -0.006 0.000 0.222 346 L C 2.657 179.531 176.870 0.007 0.000 1.082 346 L CA 1.916 56.756 54.840 -0.001 0.000 0.785 346 L CB -0.666 41.424 42.059 0.052 0.000 0.895 346 L HN 0.298 nan 8.230 nan 0.000 0.439 347 K N -0.038 120.382 120.400 0.033 0.000 1.987 347 K HA -0.247 4.069 4.320 -0.006 0.000 0.216 347 K C 1.763 178.396 176.600 0.054 0.000 1.051 347 K CA 2.248 58.556 56.287 0.036 0.000 0.942 347 K CB -0.150 32.382 32.500 0.054 0.000 0.722 347 K HN 0.247 nan 8.250 nan 0.000 0.444 348 D N 0.713 121.184 120.400 0.119 0.000 2.116 348 D HA -0.184 4.453 4.640 -0.006 0.000 0.193 348 D C 1.887 178.332 176.300 0.241 0.000 0.998 348 D CA 0.940 55.082 54.000 0.236 0.000 0.836 348 D CB -0.317 40.645 40.800 0.269 0.000 0.951 348 D HN 0.142 nan 8.370 nan 0.000 0.449 349 L N 0.383 121.667 121.223 0.102 0.000 2.349 349 L HA -0.101 4.235 4.340 -0.006 0.000 0.220 349 L C 2.100 178.997 176.870 0.044 0.000 1.130 349 L CA 1.420 56.292 54.840 0.054 0.000 0.791 349 L CB -0.219 41.816 42.059 -0.039 0.000 0.918 349 L HN -0.042 nan 8.230 nan 0.000 0.444 350 R N -1.004 119.512 120.500 0.026 0.000 2.195 350 R HA 0.029 4.366 4.340 -0.006 0.000 0.197 350 R C 1.002 177.278 176.300 -0.040 0.000 0.990 350 R CA 0.758 56.853 56.100 -0.008 0.000 1.048 350 R CB 0.050 30.337 30.300 -0.021 0.000 0.997 350 R HN 0.423 nan 8.270 nan 0.000 0.502 351 D N -0.988 119.348 120.400 -0.107 0.000 2.325 351 D HA -0.047 4.589 4.640 -0.006 0.000 0.234 351 D C -0.095 175.951 176.300 -0.424 0.000 1.122 351 D CA 0.411 54.266 54.000 -0.241 0.000 0.850 351 D CB -0.053 40.584 40.800 -0.272 0.000 0.921 351 D HN 0.288 nan 8.370 nan 0.000 0.513 352 H N -0.726 118.348 119.070 0.006 0.000 2.587 352 H HA 0.432 4.985 4.556 -0.005 0.000 0.245 352 H C 1.100 176.430 175.328 0.004 0.000 1.238 352 H CA -0.309 55.743 56.048 0.008 0.000 0.963 352 H CB 0.835 30.604 29.762 0.012 0.000 1.904 352 H HN 0.168 nan 8.280 nan 0.000 0.584 353 G N 1.443 110.274 108.800 0.052 0.000 2.422 353 G HA2 -0.325 3.632 3.960 -0.006 0.000 0.301 353 G HA3 -0.325 3.632 3.960 -0.006 0.000 0.301 353 G C 0.698 175.621 174.900 0.038 0.000 0.981 353 G CA 1.377 46.498 45.100 0.034 0.000 0.994 353 G HN 0.587 nan 8.290 nan 0.000 0.514 354 I N -2.108 118.485 120.570 0.038 0.000 4.607 354 I HA 0.588 4.754 4.170 -0.006 0.000 0.324 354 I C 0.171 176.289 176.117 0.002 0.000 1.279 354 I CA -0.053 61.262 61.300 0.025 0.000 1.286 354 I CB 0.574 38.596 38.000 0.038 0.000 1.265 354 I HN 0.180 nan 8.210 nan 0.000 0.446 355 L N 1.041 122.260 121.223 -0.006 0.000 2.408 355 L HA 0.816 5.153 4.340 -0.006 0.000 0.268 355 L C 0.499 177.354 176.870 -0.025 0.000 0.986 355 L CA -0.465 54.358 54.840 -0.028 0.000 0.820 355 L CB 1.397 43.424 42.059 -0.054 0.000 1.303 355 L HN 0.132 nan 8.230 nan 0.000 0.411 356 G N 2.268 111.052 108.800 -0.028 0.000 2.720 356 G HA2 0.081 4.037 3.960 -0.006 0.000 0.237 356 G HA3 0.081 4.037 3.960 -0.006 0.000 0.237 356 G C 0.375 175.262 174.900 -0.023 0.000 1.239 356 G CA -0.246 44.841 45.100 -0.022 0.000 0.847 356 G HN 0.747 nan 8.290 nan 0.000 0.593 357 E N 0.021 120.211 120.200 -0.017 0.000 2.427 357 E HA -0.042 4.304 4.350 -0.006 0.000 0.196 357 E C 0.394 176.987 176.600 -0.013 0.000 1.028 357 E CA 0.636 57.026 56.400 -0.015 0.000 0.864 357 E CB 0.137 29.829 29.700 -0.013 0.000 0.813 357 E HN 0.570 nan 8.360 nan 0.000 0.514 358 N N 0.578 119.271 118.700 -0.013 0.000 2.651 358 N HA 0.125 4.862 4.740 -0.006 0.000 0.277 358 N C -1.118 174.384 175.510 -0.014 0.000 1.787 358 N CA -0.086 52.959 53.050 -0.009 0.000 0.818 358 N CB 1.309 39.794 38.487 -0.004 0.000 1.316 358 N HN -0.069 nan 8.380 nan 0.000 0.503 359 E N 0.481 120.665 120.200 -0.027 0.000 2.317 359 E HA 0.369 4.716 4.350 -0.006 0.000 0.270 359 E C -1.175 175.383 176.600 -0.070 0.000 0.885 359 E CA -0.524 55.854 56.400 -0.037 0.000 0.760 359 E CB 1.875 31.552 29.700 -0.038 0.000 1.227 359 E HN 0.147 nan 8.360 nan 0.000 0.434 360 E N 2.877 123.028 120.200 -0.081 0.000 2.227 360 E HA 0.372 4.719 4.350 -0.006 0.000 0.268 360 E C -2.344 174.137 176.600 -0.198 0.000 0.907 360 E CA -2.172 54.121 56.400 -0.178 0.000 0.786 360 E CB 1.877 31.532 29.700 -0.075 0.000 1.191 360 E HN 0.362 nan 8.360 nan 0.000 0.411 361 P HA 0.110 nan 4.420 nan 0.000 0.271 361 P C -2.536 174.768 177.300 0.008 0.000 1.216 361 P CA -1.145 61.837 63.100 -0.197 0.000 0.776 361 P CB 0.069 31.589 31.700 -0.300 0.000 0.881 362 P HA 0.130 nan 4.420 nan 0.000 0.272 362 P C -0.274 177.014 177.300 -0.020 0.000 1.223 362 P CA -0.261 62.843 63.100 0.007 0.000 0.784 362 P CB 0.504 32.188 31.700 -0.027 0.000 0.923 363 K N 3.743 124.000 120.400 -0.238 0.000 2.338 363 K HA 0.257 4.574 4.320 -0.006 0.000 0.290 363 K C -2.229 174.237 176.600 -0.224 0.000 1.069 363 K CA -1.876 54.122 56.287 -0.481 0.000 0.941 363 K CB -1.129 31.009 32.500 -0.603 0.000 1.023 363 K HN 0.262 nan 8.250 nan 0.000 0.477 364 P HA -0.057 nan 4.420 nan 0.000 0.266 364 P C -0.922 176.273 177.300 -0.176 0.000 1.195 364 P CA -0.559 62.464 63.100 -0.128 0.000 0.768 364 P CB 0.366 32.007 31.700 -0.098 0.000 0.838 365 L N 4.903 126.041 121.223 -0.141 0.000 2.455 365 L HA 0.206 4.543 4.340 -0.006 0.000 0.272 365 L C -0.529 176.240 176.870 -0.168 0.000 1.174 365 L CA 0.278 55.033 54.840 -0.142 0.000 0.869 365 L CB 0.122 42.118 42.059 -0.105 0.000 1.130 365 L HN 0.122 nan 8.230 nan 0.000 0.474 369 P HA 0.092 nan 4.420 nan 0.000 0.271 369 P C 0.647 178.016 177.300 0.114 0.000 1.233 369 P CA -0.219 62.905 63.100 0.040 0.000 0.764 369 P CB 0.258 31.960 31.700 0.003 0.000 0.825 370 I N 1.332 121.933 120.570 0.051 0.000 2.953 370 I HA -0.223 3.943 4.170 -0.006 0.000 0.271 370 I C 1.892 177.975 176.117 -0.056 0.000 1.286 370 I CA 1.328 62.570 61.300 -0.095 0.000 1.449 370 I CB -0.980 36.927 38.000 -0.154 0.000 1.086 370 I HN 0.099 nan 8.210 nan 0.000 0.483 371 K N 2.911 123.323 120.400 0.020 0.000 2.032 371 K HA -0.308 4.009 4.320 -0.006 0.000 0.218 371 K C 1.959 178.571 176.600 0.020 0.000 1.054 371 K CA 2.606 58.912 56.287 0.032 0.000 0.941 371 K CB -0.817 31.730 32.500 0.078 0.000 0.720 371 K HN 0.793 nan 8.250 nan 0.000 0.449 372 E N 0.053 120.281 120.200 0.047 0.000 2.401 372 E HA -0.124 4.223 4.350 -0.006 0.000 0.199 372 E C 0.239 176.856 176.600 0.028 0.000 1.023 372 E CA 0.330 56.759 56.400 0.048 0.000 0.859 372 E CB -0.447 29.300 29.700 0.079 0.000 0.780 372 E HN 0.341 nan 8.360 nan 0.000 0.523 373 I N 2.721 123.281 120.570 -0.017 0.000 2.618 373 I HA 0.033 4.199 4.170 -0.006 0.000 0.284 373 I C -1.981 174.112 176.117 -0.041 0.000 1.146 373 I CA -1.963 59.304 61.300 -0.055 0.000 1.425 373 I CB 0.629 38.494 38.000 -0.225 0.000 1.383 373 I HN -0.152 nan 8.210 nan 0.000 0.562 374 P HA 0.055 nan 4.420 nan 0.000 0.241 374 P C 0.848 178.175 177.300 0.045 0.000 1.760 374 P CA -0.085 63.032 63.100 0.028 0.000 1.081 374 P CB 0.065 31.794 31.700 0.048 0.000 1.975 375 I N 2.578 123.149 120.570 0.001 0.000 2.151 375 I HA -0.369 3.798 4.170 -0.006 0.000 0.236 375 I C 2.101 178.290 176.117 0.119 0.000 1.000 375 I CA 1.957 63.268 61.300 0.018 0.000 1.285 375 I CB -0.252 37.730 38.000 -0.031 0.000 0.994 375 I HN 0.124 nan 8.210 nan 0.000 0.396 376 K N -0.199 120.245 120.400 0.072 0.000 2.281 376 K HA -0.244 4.072 4.320 -0.006 0.000 0.203 376 K C 2.147 178.788 176.600 0.068 0.000 1.046 376 K CA 1.738 58.066 56.287 0.068 0.000 0.938 376 K CB -0.229 32.291 32.500 0.034 0.000 0.737 376 K HN 0.613 nan 8.250 nan 0.000 0.458 377 E N -0.459 119.788 120.200 0.078 0.000 2.158 377 E HA -0.116 4.231 4.350 -0.006 0.000 0.191 377 E C 0.479 177.127 176.600 0.080 0.000 0.982 377 E CA 0.086 56.522 56.400 0.060 0.000 0.823 377 E CB 0.010 29.744 29.700 0.057 0.000 0.766 377 E HN 0.303 nan 8.360 nan 0.000 0.468 381 I N 0.894 121.339 120.570 -0.208 0.000 2.233 381 I HA -0.137 4.030 4.170 -0.006 0.000 0.243 381 I C 2.319 178.253 176.117 -0.306 0.000 1.093 381 I CA 0.775 61.940 61.300 -0.225 0.000 1.380 381 I CB 0.013 37.871 38.000 -0.237 0.000 1.067 381 I HN -0.119 nan 8.210 nan 0.000 0.413 382 V N 0.968 120.578 119.914 -0.506 0.000 2.255 382 V HA -0.303 3.813 4.120 -0.006 0.000 0.247 382 V C 2.507 178.420 176.094 -0.301 0.000 1.051 382 V CA 2.272 64.254 62.300 -0.530 0.000 1.018 382 V CB -0.671 30.634 31.823 -0.863 0.000 0.641 382 V HN 0.413 nan 8.190 nan 0.000 0.445 383 E N 0.824 120.873 120.200 -0.251 0.000 2.267 383 E HA -0.135 4.212 4.350 -0.006 0.000 0.197 383 E C 1.824 178.350 176.600 -0.124 0.000 0.998 383 E CA 1.360 57.666 56.400 -0.157 0.000 0.830 383 E CB -0.442 29.185 29.700 -0.121 0.000 0.751 383 E HN 0.545 nan 8.360 nan 0.000 0.491 384 G N -1.281 107.442 108.800 -0.128 0.000 3.277 384 G HA2 0.051 4.007 3.960 -0.006 0.000 0.243 384 G HA3 0.051 4.007 3.960 -0.006 0.000 0.243 384 G C 0.637 175.484 174.900 -0.089 0.000 1.107 384 G CA -0.078 44.965 45.100 -0.095 0.000 0.771 384 G HN 0.202 nan 8.290 nan 0.000 0.544 385 N N -1.011 117.625 118.700 -0.106 0.000 2.036 385 N HA 0.124 4.860 4.740 -0.006 0.000 0.228 385 N C -0.177 175.284 175.510 -0.081 0.000 1.368 385 N CA -0.123 52.875 53.050 -0.087 0.000 0.846 385 N CB 1.286 39.719 38.487 -0.091 0.000 1.145 385 N HN 0.050 nan 8.380 nan 0.000 0.502 386 S N 0.930 116.575 115.700 -0.092 0.000 2.420 386 S HA 0.093 4.559 4.470 -0.006 0.000 0.313 386 S C 0.987 175.562 174.600 -0.043 0.000 1.079 386 S CA -0.600 57.557 58.200 -0.071 0.000 1.104 386 S CB 0.468 63.613 63.200 -0.091 0.000 0.969 386 S HN 0.276 nan 8.310 nan 0.000 0.471 387 E N 2.638 122.821 120.200 -0.028 0.000 2.338 387 E HA -0.107 4.239 4.350 -0.006 0.000 0.197 387 E C 1.196 177.813 176.600 0.029 0.000 1.007 387 E CA 1.317 57.713 56.400 -0.008 0.000 0.849 387 E CB -0.336 29.358 29.700 -0.011 0.000 0.774 387 E HN 0.688 nan 8.360 nan 0.000 0.506 388 T N -1.277 113.299 114.554 0.036 0.000 3.054 388 T HA 0.170 4.517 4.350 -0.006 0.000 0.255 388 T C 0.412 175.215 174.700 0.171 0.000 1.035 388 T CA -0.584 61.595 62.100 0.131 0.000 0.941 388 T CB 0.012 68.883 68.868 0.005 0.000 1.026 388 T HN 0.054 nan 8.240 nan 0.000 0.533 389 L N 2.352 123.616 121.223 0.069 0.000 2.361 389 L HA 0.584 4.921 4.340 -0.006 0.000 0.278 389 L C -1.097 175.773 176.870 -0.000 0.000 1.113 389 L CA -0.513 54.353 54.840 0.043 0.000 0.849 389 L CB 0.360 42.408 42.059 -0.018 0.000 1.155 389 L HN 0.147 nan 8.230 nan 0.000 0.452 390 L N 6.164 127.392 121.223 0.007 0.000 2.346 390 L HA 0.634 4.970 4.340 -0.006 0.000 0.276 390 L C -0.373 176.362 176.870 -0.225 0.000 1.006 390 L CA -0.198 54.561 54.840 -0.135 0.000 0.817 390 L CB 1.898 43.969 42.059 0.020 0.000 1.272 390 L HN 0.584 nan 8.230 nan 0.000 0.421 391 R N 3.045 123.229 120.500 -0.526 0.000 2.628 391 R HA 0.690 5.027 4.340 -0.006 0.000 0.288 391 R C -1.639 174.168 176.300 -0.822 0.000 0.980 391 R CA -0.420 55.423 56.100 -0.428 0.000 0.891 391 R CB 1.920 32.073 30.300 -0.245 0.000 1.188 391 R HN 0.285 nan 8.270 nan 0.000 0.450 392 F N 1.095 120.899 119.950 -0.243 0.000 2.659 392 F HA 0.236 4.758 4.527 -0.009 0.000 0.342 392 F C 0.176 175.836 175.800 -0.234 0.000 1.168 392 F CA -0.838 56.884 58.000 -0.464 0.000 1.003 392 F CB 1.837 40.329 39.000 -0.846 0.000 1.267 392 F HN 0.661 nan 8.300 nan 0.000 0.463 393 E N 0.892 121.075 120.200 -0.027 0.000 2.660 393 E HA -0.238 4.109 4.350 -0.006 0.000 0.260 393 E C -0.716 175.906 176.600 0.036 0.000 1.122 393 E CA 0.607 57.035 56.400 0.047 0.000 0.755 393 E CB -0.682 29.103 29.700 0.142 0.000 1.345 393 E HN 0.404 nan 8.360 nan 0.000 0.421 394 L N 0.000 121.224 121.223 0.002 0.000 2.949 394 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 394 L CA 0.000 54.847 54.840 0.011 0.000 0.813 394 L CB 0.000 42.084 42.059 0.041 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502