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 3m1u_1_B DATA FIRST_RESID 42 DATA SEQUENCE PSREGHVADL DRFPQDLRVY AXKAGADRQL LPFTEQAAQD ARWNRRFFAP DATA SEQUENCE WRXTRISVPV KDVAAPFGTD GRPRGYAENL LPWDVTRWGA LASGAALDLY DATA SEQUENCE PSQAWKGIVV SNSALREVPT LRPXFTAPTR AGQGYPFDXF QRTAVWXGTP DATA SEQUENCE VFVGHATADR AWLYVETAFA AGWXPAADVA RVDDAFXTRY ESGSLAAILR DATA SEQUENCE DDTSLNGADG THLATAHIGT VLPLSGASQV GRTVLVPVRA PEGHAVVVPV DATA SEQUENCE LLTSGEAAQK PVPLTPGNXA ELGNRXXGQP YGWGGLYEDR DCSSTLRDLF DATA SEQUENCE TPFGLWLPRN SASQAKAGRY VDIAKLDADD KEARIVAEGV PFXTLLWLRG DATA SEQUENCE HITLYLGLHE GQAAXFHNXW GIRTHRGGVE GRYVLGRAVV TSTRPGLDVP DATA SEQUENCE GNDNADGLLG RXQGXSILPG 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 42 P HA 0.000 nan 4.420 nan 0.000 0.216 42 P C 0.000 177.363 177.300 0.105 0.000 1.155 42 P CA 0.000 63.145 63.100 0.074 0.000 0.800 42 P CB 0.000 31.787 31.700 0.145 0.000 0.726 43 S N -0.629 115.140 115.700 0.115 0.000 2.371 43 S HA 0.185 4.654 4.470 -0.002 0.000 0.219 43 S C 0.852 175.483 174.600 0.052 0.000 1.040 43 S CA 1.191 59.423 58.200 0.053 0.000 0.958 43 S CB -0.137 63.065 63.200 0.002 0.000 0.860 43 S HN 0.562 nan 8.310 nan 0.000 0.487 44 R N 0.477 121.015 120.500 0.063 0.000 2.919 44 R HA 0.629 4.968 4.340 -0.002 0.000 0.260 44 R C -1.401 174.945 176.300 0.078 0.000 1.067 44 R CA -0.699 55.423 56.100 0.037 0.000 1.003 44 R CB 0.838 31.122 30.300 -0.026 0.000 1.192 44 R HN 0.093 nan 8.270 nan 0.000 0.488 45 E N 0.079 120.283 120.200 0.006 0.000 2.415 45 E HA 0.119 4.468 4.350 -0.002 0.000 0.263 45 E C 0.416 176.985 176.600 -0.051 0.000 0.995 45 E CA 1.202 57.564 56.400 -0.064 0.000 0.915 45 E CB 0.556 30.200 29.700 -0.093 0.000 0.951 45 E HN 0.898 nan 8.360 nan 0.000 0.449 46 G N 2.711 111.418 108.800 -0.155 0.000 2.148 46 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.254 46 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.254 46 G C -0.131 174.820 174.900 0.085 0.000 0.981 46 G CA 0.699 45.729 45.100 -0.116 0.000 0.670 46 G HN 0.714 nan 8.290 nan 0.000 0.528 47 H N -0.342 118.790 119.070 0.104 0.000 2.472 47 H HA 0.712 5.267 4.556 -0.001 0.000 0.338 47 H C 0.205 175.638 175.328 0.174 0.000 1.133 47 H CA -0.007 56.113 56.048 0.120 0.000 1.216 47 H CB 1.866 31.677 29.762 0.082 0.000 1.497 47 H HN 0.764 nan 8.280 nan 0.000 0.500 48 V N 1.508 121.147 119.914 -0.458 0.000 3.102 48 V HA 0.696 4.814 4.120 -0.002 0.000 0.312 48 V C 0.936 176.734 176.094 -0.494 0.000 1.135 48 V CA -0.255 61.840 62.300 -0.343 0.000 1.022 48 V CB 1.227 32.941 31.823 -0.181 0.000 1.056 48 V HN 0.935 nan 8.190 nan 0.000 0.436 49 A N 0.139 122.855 122.820 -0.174 0.000 1.978 49 A HA -0.134 4.185 4.320 -0.002 0.000 0.220 49 A C 1.536 179.133 177.584 0.023 0.000 1.170 49 A CA 2.186 54.203 52.037 -0.032 0.000 0.636 49 A CB -0.914 18.104 19.000 0.031 0.000 0.810 49 A HN 1.018 nan 8.150 nan 0.000 0.448 50 D N 0.028 120.457 120.400 0.048 0.000 2.228 50 D HA -0.127 4.512 4.640 -0.002 0.000 0.203 50 D C 1.678 178.119 176.300 0.235 0.000 0.988 50 D CA 0.947 55.087 54.000 0.233 0.000 0.864 50 D CB -0.255 40.631 40.800 0.143 0.000 0.928 50 D HN 0.528 nan 8.370 nan 0.000 0.469 51 L N 0.212 121.453 121.223 0.030 0.000 2.395 51 L HA -0.051 4.288 4.340 -0.002 0.000 0.218 51 L C 1.432 178.396 176.870 0.157 0.000 1.130 51 L CA 0.622 55.505 54.840 0.071 0.000 0.826 51 L CB -0.047 41.994 42.059 -0.031 0.000 0.941 51 L HN -0.106 nan 8.230 nan 0.000 0.451 52 D N -0.287 120.210 120.400 0.162 0.000 2.277 52 D HA -0.064 4.575 4.640 -0.002 0.000 0.209 52 D C 2.178 178.548 176.300 0.117 0.000 0.970 52 D CA 0.490 54.590 54.000 0.165 0.000 0.874 52 D CB 0.133 41.044 40.800 0.185 0.000 0.982 52 D HN 0.167 nan 8.370 nan 0.000 0.504 53 R N -0.313 120.259 120.500 0.119 0.000 2.115 53 R HA -0.011 4.328 4.340 -0.002 0.000 0.226 53 R C -0.114 176.096 176.300 -0.149 0.000 1.100 53 R CA 0.556 56.646 56.100 -0.017 0.000 0.980 53 R CB 0.139 30.402 30.300 -0.062 0.000 0.875 53 R HN -0.019 nan 8.270 nan 0.000 0.445 54 F N 2.190 122.194 119.950 0.090 0.000 2.426 54 F HA 0.407 4.932 4.527 -0.003 0.000 0.348 54 F C -1.952 173.866 175.800 0.031 0.000 1.124 54 F CA -3.127 54.894 58.000 0.035 0.000 1.008 54 F CB 1.560 40.611 39.000 0.084 0.000 1.139 54 F HN -0.052 nan 8.300 nan 0.000 0.452 55 P HA -0.020 nan 4.420 nan 0.000 0.268 55 P C -0.702 176.721 177.300 0.205 0.000 1.204 55 P CA -0.232 62.918 63.100 0.083 0.000 0.768 55 P CB 0.756 32.416 31.700 -0.068 0.000 0.842 56 Q N 2.167 122.064 119.800 0.162 0.000 3.247 56 Q HA 0.184 4.523 4.340 -0.002 0.000 0.326 56 Q C -0.432 175.652 176.000 0.139 0.000 1.402 56 Q CA 0.632 56.536 55.803 0.167 0.000 0.994 56 Q CB -0.519 28.299 28.738 0.134 0.000 1.647 56 Q HN 0.425 nan 8.270 nan 0.000 0.523 57 D N 0.468 120.973 120.400 0.175 0.000 2.354 57 D HA 0.103 4.742 4.640 -0.002 0.000 0.230 57 D C 0.349 176.764 176.300 0.191 0.000 1.361 57 D CA -0.332 53.736 54.000 0.114 0.000 0.992 57 D CB 0.589 41.420 40.800 0.053 0.000 1.409 57 D HN 0.136 nan 8.370 nan 0.000 0.573 58 L N 2.657 123.966 121.223 0.143 0.000 2.362 58 L HA -0.009 4.330 4.340 -0.002 0.000 0.219 58 L C 2.305 179.347 176.870 0.287 0.000 1.134 58 L CA 0.588 55.577 54.840 0.248 0.000 0.807 58 L CB -0.106 41.969 42.059 0.026 0.000 0.927 58 L HN 0.285 nan 8.230 nan 0.000 0.447 59 R N -0.460 120.111 120.500 0.119 0.000 2.105 59 R HA -0.130 4.209 4.340 -0.002 0.000 0.239 59 R C 2.259 178.568 176.300 0.016 0.000 1.135 59 R CA 1.147 57.279 56.100 0.053 0.000 0.967 59 R CB -0.514 29.793 30.300 0.011 0.000 0.861 59 R HN 0.179 nan 8.270 nan 0.000 0.442 60 V N 0.301 120.168 119.914 -0.078 0.000 2.287 60 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 60 V C 1.823 177.780 176.094 -0.228 0.000 1.053 60 V CA 1.813 63.972 62.300 -0.236 0.000 1.027 60 V CB -0.602 30.947 31.823 -0.457 0.000 0.646 60 V HN 0.283 nan 8.190 nan 0.000 0.447 61 Y N 0.655 121.038 120.300 0.137 0.000 2.314 61 Y HA 0.272 4.820 4.550 -0.002 0.000 0.293 61 Y C 1.810 177.884 175.900 0.290 0.000 1.129 61 Y CA 0.227 58.456 58.100 0.215 0.000 1.201 61 Y CB -0.898 37.658 38.460 0.161 0.000 0.999 61 Y HN 0.219 nan 8.280 nan 0.000 0.541 65 A N 1.212 124.071 122.820 0.065 0.000 2.119 65 A HA 0.351 4.670 4.320 -0.002 0.000 0.217 65 A C 0.938 178.509 177.584 -0.021 0.000 1.153 65 A CA 1.463 53.525 52.037 0.042 0.000 0.692 65 A CB -0.294 18.734 19.000 0.046 0.000 0.799 65 A HN 0.771 nan 8.150 nan 0.000 0.458 66 G N -1.824 106.950 108.800 -0.045 0.000 2.721 66 G HA2 0.257 4.216 3.960 -0.002 0.000 0.462 66 G HA3 0.257 4.216 3.960 -0.002 0.000 0.462 66 G C 0.617 175.455 174.900 -0.103 0.000 1.062 66 G CA 0.215 45.282 45.100 -0.055 0.000 1.233 66 G HN 1.215 nan 8.290 nan 0.000 0.545 67 A N 1.119 123.879 122.820 -0.099 0.000 1.940 67 A HA 0.032 4.351 4.320 -0.002 0.000 0.219 67 A C 1.758 179.271 177.584 -0.119 0.000 1.176 67 A CA 2.259 54.216 52.037 -0.133 0.000 0.631 67 A CB -0.037 18.909 19.000 -0.090 0.000 0.814 67 A HN 0.539 nan 8.150 nan 0.000 0.446 68 D N -1.428 118.926 120.400 -0.076 0.000 2.424 68 D HA 0.122 4.760 4.640 -0.002 0.000 0.220 68 D C 0.499 176.773 176.300 -0.043 0.000 1.150 68 D CA -0.089 53.880 54.000 -0.052 0.000 0.831 68 D CB -0.029 40.751 40.800 -0.032 0.000 0.981 68 D HN 0.389 nan 8.370 nan 0.000 0.500 69 R N 1.029 121.495 120.500 -0.057 0.000 2.389 69 R HA 0.106 4.445 4.340 -0.002 0.000 0.295 69 R C -0.222 176.059 176.300 -0.032 0.000 1.075 69 R CA -0.161 55.917 56.100 -0.037 0.000 1.005 69 R CB 0.506 30.783 30.300 -0.038 0.000 0.987 69 R HN -0.209 nan 8.270 nan 0.000 0.452 70 Q N 4.794 124.593 119.800 -0.001 0.000 2.262 70 Q HA 0.055 4.394 4.340 -0.002 0.000 0.272 70 Q C 1.130 177.140 176.000 0.017 0.000 1.076 70 Q CA 0.028 55.843 55.803 0.019 0.000 0.905 70 Q CB 0.873 29.641 28.738 0.049 0.000 1.182 70 Q HN 0.692 nan 8.270 nan 0.000 0.390 71 L N 1.637 122.865 121.223 0.008 0.000 2.395 71 L HA 0.212 4.551 4.340 -0.002 0.000 0.218 71 L C 0.625 177.521 176.870 0.044 0.000 1.130 71 L CA 0.840 55.693 54.840 0.021 0.000 0.826 71 L CB 0.144 42.209 42.059 0.010 0.000 0.941 71 L HN 0.445 nan 8.230 nan 0.000 0.451 72 L N -0.956 120.298 121.223 0.052 0.000 2.445 72 L HA 0.439 4.778 4.340 -0.002 0.000 0.262 72 L C -2.435 174.480 176.870 0.075 0.000 0.974 72 L CA -1.940 52.936 54.840 0.060 0.000 0.822 72 L CB 2.473 44.569 42.059 0.061 0.000 1.339 72 L HN -0.267 nan 8.230 nan 0.000 0.409 73 P HA 0.032 nan 4.420 nan 0.000 0.269 73 P C 0.440 177.823 177.300 0.137 0.000 1.215 73 P CA -0.207 62.958 63.100 0.108 0.000 0.780 73 P CB 0.521 32.276 31.700 0.091 0.000 0.898 74 F N 2.153 122.125 119.950 0.036 0.000 2.087 74 F HA -0.299 4.227 4.527 -0.002 0.000 0.299 74 F C 2.247 178.073 175.800 0.043 0.000 1.100 74 F CA 2.794 60.818 58.000 0.040 0.000 1.226 74 F CB -1.108 37.911 39.000 0.032 0.000 0.983 74 F HN 0.398 nan 8.300 nan 0.000 0.479 75 T N -2.143 112.441 114.554 0.051 0.000 2.746 75 T HA -0.258 4.091 4.350 -0.002 0.000 0.267 75 T C 1.899 176.540 174.700 -0.099 0.000 1.039 75 T CA 1.580 63.639 62.100 -0.068 0.000 1.142 75 T CB -0.784 68.120 68.868 0.060 0.000 0.866 75 T HN 0.596 nan 8.240 nan 0.000 0.444 76 E N 0.695 120.877 120.200 -0.030 0.000 2.072 76 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 76 E C 2.462 179.044 176.600 -0.030 0.000 0.985 76 E CA 1.004 57.396 56.400 -0.014 0.000 0.801 76 E CB -0.233 29.479 29.700 0.020 0.000 0.750 76 E HN 0.745 nan 8.360 nan 0.000 0.452 77 Q N -0.181 119.590 119.800 -0.049 0.000 2.119 77 Q HA -0.164 4.175 4.340 -0.002 0.000 0.201 77 Q C 2.035 177.974 176.000 -0.102 0.000 0.972 77 Q CA 1.307 57.090 55.803 -0.033 0.000 0.847 77 Q CB -0.157 28.584 28.738 0.005 0.000 0.903 77 Q HN 0.348 nan 8.270 nan 0.000 0.433 78 A N 0.761 123.422 122.820 -0.267 0.000 1.902 78 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 78 A C 2.263 179.783 177.584 -0.107 0.000 1.181 78 A CA 1.702 53.573 52.037 -0.277 0.000 0.623 78 A CB -0.940 17.765 19.000 -0.492 0.000 0.818 78 A HN 0.553 nan 8.150 nan 0.000 0.443 79 A N -1.206 121.570 122.820 -0.073 0.000 1.902 79 A HA -0.174 4.144 4.320 -0.002 0.000 0.217 79 A C 2.128 179.730 177.584 0.030 0.000 1.181 79 A CA 1.614 53.642 52.037 -0.014 0.000 0.623 79 A CB -0.498 18.497 19.000 -0.007 0.000 0.818 79 A HN 0.493 nan 8.150 nan 0.000 0.443 80 Q N -0.227 119.600 119.800 0.045 0.000 2.096 80 Q HA -0.243 4.096 4.340 -0.002 0.000 0.204 80 Q C 1.754 177.855 176.000 0.168 0.000 0.982 80 Q CA 2.075 57.942 55.803 0.106 0.000 0.850 80 Q CB -0.594 28.212 28.738 0.114 0.000 0.901 80 Q HN 0.813 nan 8.270 nan 0.000 0.422 81 D N -0.004 120.468 120.400 0.120 0.000 2.117 81 D HA -0.095 4.543 4.640 -0.002 0.000 0.197 81 D C 1.768 178.180 176.300 0.187 0.000 0.987 81 D CA 1.436 55.522 54.000 0.143 0.000 0.829 81 D CB -0.022 40.798 40.800 0.034 0.000 0.961 81 D HN 0.221 nan 8.370 nan 0.000 0.460 82 A N 0.429 123.318 122.820 0.115 0.000 1.908 82 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 82 A C 2.256 179.918 177.584 0.130 0.000 1.181 82 A CA 1.465 53.570 52.037 0.112 0.000 0.627 82 A CB -0.525 18.509 19.000 0.057 0.000 0.818 82 A HN 0.220 nan 8.150 nan 0.000 0.445 83 R N -2.496 118.072 120.500 0.112 0.000 2.092 83 R HA -0.165 4.173 4.340 -0.002 0.000 0.231 83 R C 2.051 178.374 176.300 0.039 0.000 1.119 83 R CA 1.328 57.457 56.100 0.048 0.000 0.970 83 R CB -0.385 29.930 30.300 0.026 0.000 0.864 83 R HN 0.787 nan 8.270 nan 0.000 0.440 84 W N 2.598 123.924 121.300 0.043 0.000 2.335 84 W HA -0.215 4.444 4.660 -0.002 0.000 0.311 84 W C 1.659 178.221 176.519 0.072 0.000 1.213 84 W CA 1.584 59.019 57.345 0.150 0.000 1.274 84 W CB -0.125 29.481 29.460 0.243 0.000 1.148 84 W HN 0.042 nan 8.180 nan 0.000 0.498 85 N N 0.011 119.040 118.700 0.549 0.000 2.188 85 N HA -0.141 4.598 4.740 -0.002 0.000 0.184 85 N C 1.716 177.438 175.510 0.354 0.000 1.018 85 N CA 1.255 54.640 53.050 0.558 0.000 0.858 85 N CB -0.644 38.142 38.487 0.497 0.000 0.989 85 N HN 0.147 nan 8.380 nan 0.000 0.426 86 R N 0.940 121.524 120.500 0.141 0.000 2.081 86 R HA 0.068 4.407 4.340 -0.002 0.000 0.235 86 R C 2.013 178.226 176.300 -0.144 0.000 1.131 86 R CA 0.730 56.852 56.100 0.036 0.000 0.960 86 R CB -0.282 30.008 30.300 -0.017 0.000 0.856 86 R HN 0.226 nan 8.270 nan 0.000 0.436 87 R N 0.107 120.346 120.500 -0.436 0.000 2.073 87 R HA -0.090 4.249 4.340 -0.002 0.000 0.234 87 R C 2.143 178.062 176.300 -0.635 0.000 1.134 87 R CA 0.964 56.577 56.100 -0.811 0.000 0.952 87 R CB -1.088 28.055 30.300 -1.929 0.000 0.850 87 R HN 0.178 nan 8.270 nan 0.000 0.433 88 F N 0.537 120.027 119.950 -0.766 0.000 2.126 88 F HA -0.165 4.361 4.527 -0.002 0.000 0.299 88 F C 1.580 177.015 175.800 -0.608 0.000 1.096 88 F CA 1.301 58.941 58.000 -0.600 0.000 1.255 88 F CB -0.248 38.396 39.000 -0.594 0.000 0.997 88 F HN -0.116 nan 8.300 nan 0.000 0.479 89 F N -0.419 119.417 119.950 -0.191 0.000 2.765 89 F HA 0.307 4.833 4.527 -0.002 0.000 0.302 89 F C 2.106 177.780 175.800 -0.209 0.000 1.111 89 F CA 0.381 58.183 58.000 -0.329 0.000 1.359 89 F CB -1.163 37.785 39.000 -0.087 0.000 1.097 89 F HN 0.012 nan 8.300 nan 0.000 0.577 90 A N 0.933 123.698 122.820 -0.093 0.000 1.940 90 A HA -0.133 4.186 4.320 -0.002 0.000 0.219 90 A C -0.119 177.450 177.584 -0.025 0.000 1.176 90 A CA 1.496 53.498 52.037 -0.059 0.000 0.631 90 A CB -1.777 17.137 19.000 -0.143 0.000 0.814 90 A HN 0.201 nan 8.150 nan 0.000 0.446 91 P HA -0.154 nan 4.420 nan 0.000 0.218 91 P C 0.687 178.177 177.300 0.318 0.000 1.148 91 P CA 0.966 64.089 63.100 0.038 0.000 0.822 91 P CB -0.165 31.505 31.700 -0.052 0.000 0.784 92 W N 0.165 121.525 121.300 0.101 0.000 2.721 92 W HA 0.042 4.701 4.660 -0.002 0.000 0.245 92 W C 1.178 177.766 176.519 0.115 0.000 1.276 92 W CA 0.332 57.763 57.345 0.143 0.000 1.342 92 W CB -0.910 28.652 29.460 0.170 0.000 1.135 92 W HN -0.010 nan 8.180 nan 0.000 0.654 96 R N 0.149 120.392 120.500 -0.427 0.000 2.710 96 R HA 0.794 5.133 4.340 -0.002 0.000 0.270 96 R C -1.378 174.619 176.300 -0.506 0.000 1.021 96 R CA -1.159 54.786 56.100 -0.257 0.000 0.889 96 R CB 1.065 31.304 30.300 -0.101 0.000 1.243 96 R HN 0.166 nan 8.270 nan 0.000 0.464 97 I N 1.766 122.248 120.570 -0.147 0.000 2.696 97 I HA -0.010 4.159 4.170 -0.002 0.000 0.284 97 I C 1.162 177.224 176.117 -0.092 0.000 1.129 97 I CA 0.304 61.555 61.300 -0.083 0.000 1.410 97 I CB 1.429 39.490 38.000 0.102 0.000 1.399 97 I HN 0.960 nan 8.210 nan 0.000 0.579 98 S N 5.152 120.813 115.700 -0.065 0.000 2.517 98 S HA 0.154 4.623 4.470 -0.002 0.000 0.214 98 S C 0.269 174.874 174.600 0.009 0.000 0.991 98 S CA -0.375 57.792 58.200 -0.053 0.000 0.906 98 S CB -0.143 63.011 63.200 -0.076 0.000 0.789 98 S HN 0.331 nan 8.310 nan 0.000 0.513 99 V N 4.704 124.664 119.914 0.077 0.000 2.461 99 V HA 0.391 4.509 4.120 -0.002 0.000 0.275 99 V C -2.222 173.923 176.094 0.084 0.000 1.047 99 V CA -1.906 60.445 62.300 0.085 0.000 0.955 99 V CB 0.626 32.542 31.823 0.154 0.000 0.988 99 V HN 0.300 nan 8.190 nan 0.000 0.471 100 P HA 0.123 nan 4.420 nan 0.000 0.274 100 P C 0.903 178.129 177.300 -0.123 0.000 1.231 100 P CA -0.106 62.995 63.100 0.001 0.000 0.790 100 P CB 1.213 32.902 31.700 -0.019 0.000 0.951 101 V N 2.683 122.516 119.914 -0.136 0.000 2.490 101 V HA -0.248 3.871 4.120 -0.002 0.000 0.250 101 V C 2.336 178.248 176.094 -0.303 0.000 1.061 101 V CA 2.095 64.150 62.300 -0.408 0.000 1.064 101 V CB -0.920 30.772 31.823 -0.219 0.000 0.670 101 V HN 0.652 nan 8.190 nan 0.000 0.461 102 K N -0.464 119.841 120.400 -0.159 0.000 2.103 102 K HA -0.233 4.086 4.320 -0.002 0.000 0.207 102 K C 1.697 178.241 176.600 -0.094 0.000 1.048 102 K CA 2.147 58.372 56.287 -0.104 0.000 0.930 102 K CB -0.245 32.220 32.500 -0.058 0.000 0.716 102 K HN 0.517 nan 8.250 nan 0.000 0.444 103 D N 0.125 120.460 120.400 -0.108 0.000 2.194 103 D HA -0.088 4.551 4.640 -0.002 0.000 0.204 103 D C 1.927 178.172 176.300 -0.092 0.000 0.964 103 D CA 0.716 54.674 54.000 -0.069 0.000 0.846 103 D CB 0.044 40.817 40.800 -0.045 0.000 0.962 103 D HN 0.046 nan 8.370 nan 0.000 0.490 104 V N 1.284 121.039 119.914 -0.265 0.000 2.358 104 V HA -0.163 3.956 4.120 -0.002 0.000 0.246 104 V C 2.479 178.579 176.094 0.010 0.000 1.047 104 V CA 1.696 63.801 62.300 -0.324 0.000 1.035 104 V CB -0.714 30.523 31.823 -0.976 0.000 0.658 104 V HN 0.171 nan 8.190 nan 0.000 0.452 105 A N -0.016 122.764 122.820 -0.068 0.000 1.968 105 A HA 0.013 4.331 4.320 -0.002 0.000 0.217 105 A C 2.427 180.125 177.584 0.189 0.000 1.169 105 A CA 1.652 53.721 52.037 0.053 0.000 0.638 105 A CB -0.641 18.305 19.000 -0.090 0.000 0.812 105 A HN 0.536 nan 8.150 nan 0.000 0.446 106 A N 0.712 123.588 122.820 0.093 0.000 1.892 106 A HA -0.098 4.220 4.320 -0.002 0.000 0.218 106 A C 0.159 177.811 177.584 0.114 0.000 1.188 106 A CA 1.976 54.064 52.037 0.086 0.000 0.631 106 A CB -1.755 17.275 19.000 0.051 0.000 0.822 106 A HN 0.464 nan 8.150 nan 0.000 0.447 107 P HA -0.041 nan 4.420 nan 0.000 0.230 107 P C 0.583 177.850 177.300 -0.054 0.000 1.158 107 P CA 0.601 63.699 63.100 -0.004 0.000 0.769 107 P CB -0.182 31.445 31.700 -0.121 0.000 0.807 108 F N -0.418 119.523 119.950 -0.015 0.000 2.699 108 F HA 0.259 4.785 4.527 -0.002 0.000 0.298 108 F C 1.563 177.488 175.800 0.209 0.000 1.154 108 F CA 0.970 58.900 58.000 -0.118 0.000 1.457 108 F CB -0.553 38.250 39.000 -0.328 0.000 1.106 108 F HN -0.059 nan 8.300 nan 0.000 0.585 109 G N -0.328 108.678 108.800 0.343 0.000 2.576 109 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.686 109 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.686 109 G C -0.469 174.538 174.900 0.179 0.000 1.242 109 G CA -1.092 44.185 45.100 0.295 0.000 0.819 109 G HN -0.069 nan 8.290 nan 0.000 0.655 110 T N 0.570 115.196 114.554 0.120 0.000 2.765 110 T HA 0.439 4.787 4.350 -0.002 0.000 0.284 110 T C 1.292 176.039 174.700 0.079 0.000 0.946 110 T CA 2.303 64.450 62.100 0.078 0.000 1.185 110 T CB -0.050 68.849 68.868 0.052 0.000 0.887 110 T HN 2.318 nan 8.240 nan 0.000 0.532 111 D N 1.800 122.239 120.400 0.064 0.000 2.837 111 D HA -0.104 4.535 4.640 -0.002 0.000 0.230 111 D C 1.411 177.761 176.300 0.084 0.000 1.152 111 D CA 1.147 55.181 54.000 0.055 0.000 0.736 111 D CB -2.226 38.599 40.800 0.043 0.000 1.084 111 D HN 1.859 nan 8.370 nan 0.000 0.429 112 G N -1.532 107.341 108.800 0.121 0.000 2.212 112 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.267 112 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.267 112 G C 0.463 175.575 174.900 0.354 0.000 1.002 112 G CA 1.085 46.298 45.100 0.188 0.000 0.729 112 G HN 1.177 nan 8.290 nan 0.000 0.517 113 R N 0.425 121.087 120.500 0.270 0.000 2.531 113 R HA 0.402 4.741 4.340 -0.002 0.000 0.273 113 R C -2.191 174.157 176.300 0.080 0.000 1.070 113 R CA -1.670 54.547 56.100 0.195 0.000 1.112 113 R CB 0.452 30.794 30.300 0.070 0.000 1.049 113 R HN 0.086 nan 8.270 nan 0.000 0.508 114 P HA 0.041 nan 4.420 nan 0.000 0.269 114 P C -0.948 175.945 177.300 -0.679 0.000 1.209 114 P CA 0.163 62.660 63.100 -1.006 0.000 0.776 114 P CB 0.585 31.966 31.700 -0.532 0.000 0.876 115 R N 1.948 121.884 120.500 -0.941 0.000 2.387 115 R HA 0.598 4.937 4.340 -0.002 0.000 0.314 115 R C 0.898 176.963 176.300 -0.391 0.000 0.958 115 R CA -0.291 55.515 56.100 -0.491 0.000 0.846 115 R CB 1.176 31.260 30.300 -0.360 0.000 1.147 115 R HN 0.777 nan 8.270 nan 0.000 0.447 116 G N 1.848 110.521 108.800 -0.213 0.000 2.578 116 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.275 116 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.275 116 G C -1.069 173.775 174.900 -0.093 0.000 1.271 116 G CA -0.036 45.033 45.100 -0.053 0.000 0.941 116 G HN 0.503 nan 8.290 nan 0.000 0.564 117 Y N 0.330 120.687 120.300 0.095 0.000 2.429 117 Y HA 0.686 5.235 4.550 -0.002 0.000 0.342 117 Y C 0.960 176.903 175.900 0.071 0.000 1.004 117 Y CA 0.090 58.256 58.100 0.110 0.000 1.075 117 Y CB 1.855 40.402 38.460 0.146 0.000 1.214 117 Y HN 0.955 nan 8.280 nan 0.000 0.455 118 A N 1.375 124.155 122.820 -0.066 0.000 2.580 118 A HA 0.351 4.670 4.320 -0.002 0.000 0.275 118 A C 1.203 178.793 177.584 0.010 0.000 1.321 118 A CA -0.278 51.544 52.037 -0.358 0.000 0.924 118 A CB 0.296 18.567 19.000 -1.216 0.000 1.512 118 A HN 0.792 nan 8.150 nan 0.000 0.492 119 E N 0.537 120.708 120.200 -0.049 0.000 2.409 119 E HA -0.184 4.165 4.350 -0.002 0.000 0.198 119 E C 0.270 176.910 176.600 0.066 0.000 1.024 119 E CA 1.376 57.849 56.400 0.122 0.000 0.861 119 E CB -0.444 29.296 29.700 0.068 0.000 0.788 119 E HN 0.635 nan 8.360 nan 0.000 0.521 120 N N 1.601 120.298 118.700 -0.005 0.000 2.268 120 N HA -0.009 4.729 4.740 -0.002 0.000 0.204 120 N C 0.800 176.331 175.510 0.036 0.000 1.124 120 N CA -0.019 53.028 53.050 -0.005 0.000 0.838 120 N CB -0.376 38.086 38.487 -0.043 0.000 0.994 120 N HN 0.212 nan 8.380 nan 0.000 0.489 121 L N -1.099 120.187 121.223 0.105 0.000 4.001 121 L HA -0.240 4.099 4.340 -0.002 0.000 0.413 121 L C -0.692 176.335 176.870 0.262 0.000 1.185 121 L CA 0.524 55.455 54.840 0.151 0.000 0.963 121 L CB -1.936 40.135 42.059 0.020 0.000 1.976 121 L HN 0.262 nan 8.230 nan 0.000 0.939 122 L N -1.147 120.205 121.223 0.215 0.000 2.323 122 L HA 0.643 4.982 4.340 -0.002 0.000 0.265 122 L C -2.067 174.762 176.870 -0.068 0.000 1.012 122 L CA -2.079 52.856 54.840 0.160 0.000 0.820 122 L CB 1.691 43.763 42.059 0.022 0.000 1.334 122 L HN -0.312 nan 8.230 nan 0.000 0.427 123 P HA -0.122 nan 4.420 nan 0.000 0.264 123 P C -0.996 176.172 177.300 -0.221 0.000 1.183 123 P CA 0.001 62.787 63.100 -0.523 0.000 0.763 123 P CB 0.231 31.670 31.700 -0.434 0.000 0.807 124 W N 2.309 123.423 121.300 -0.309 0.000 2.409 124 W HA -0.066 4.592 4.660 -0.002 0.000 0.338 124 W C 0.971 177.416 176.519 -0.123 0.000 1.273 124 W CA 0.738 57.964 57.345 -0.199 0.000 1.299 124 W CB -0.218 29.040 29.460 -0.337 0.000 1.192 124 W HN 0.416 nan 8.180 nan 0.000 0.565 125 D N 2.617 123.111 120.400 0.156 0.000 2.450 125 D HA -0.026 4.613 4.640 -0.002 0.000 0.247 125 D C 0.854 177.316 176.300 0.270 0.000 1.162 125 D CA 0.052 54.139 54.000 0.145 0.000 0.879 125 D CB 1.263 42.116 40.800 0.089 0.000 1.163 125 D HN 0.171 nan 8.370 nan 0.000 0.472 126 V N 3.338 123.358 119.914 0.177 0.000 2.343 126 V HA -0.252 3.866 4.120 -0.002 0.000 0.247 126 V C 2.260 178.494 176.094 0.234 0.000 1.051 126 V CA 2.211 64.633 62.300 0.203 0.000 1.036 126 V CB -0.589 31.304 31.823 0.117 0.000 0.654 126 V HN 0.749 nan 8.190 nan 0.000 0.451 127 T N -0.484 114.171 114.554 0.170 0.000 2.701 127 T HA -0.183 4.166 4.350 -0.002 0.000 0.263 127 T C 2.063 176.864 174.700 0.167 0.000 1.040 127 T CA 1.517 63.699 62.100 0.136 0.000 1.147 127 T CB -0.231 68.692 68.868 0.092 0.000 0.865 127 T HN 0.393 nan 8.240 nan 0.000 0.426 128 R N -0.106 120.527 120.500 0.222 0.000 2.096 128 R HA -0.039 4.299 4.340 -0.002 0.000 0.235 128 R C 2.362 178.885 176.300 0.371 0.000 1.127 128 R CA 1.238 57.502 56.100 0.275 0.000 0.968 128 R CB -0.247 30.229 30.300 0.292 0.000 0.861 128 R HN 0.544 nan 8.270 nan 0.000 0.440 129 W N 0.947 122.384 121.300 0.227 0.000 2.355 129 W HA -0.125 4.534 4.660 -0.002 0.000 0.309 129 W C 1.829 178.362 176.519 0.023 0.000 1.206 129 W CA 1.488 58.886 57.345 0.087 0.000 1.284 129 W CB -0.347 29.164 29.460 0.084 0.000 1.145 129 W HN 0.204 nan 8.180 nan 0.000 0.502 130 G N 0.602 109.463 108.800 0.101 0.000 2.469 130 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.220 130 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.220 130 G C 1.608 176.440 174.900 -0.114 0.000 1.136 130 G CA 1.608 46.680 45.100 -0.046 0.000 0.759 130 G HN 0.389 nan 8.290 nan 0.000 0.562 131 A N 0.235 123.026 122.820 -0.049 0.000 1.969 131 A HA 0.194 4.512 4.320 -0.002 0.000 0.218 131 A C 2.408 179.905 177.584 -0.145 0.000 1.169 131 A CA 0.980 52.977 52.037 -0.066 0.000 0.635 131 A CB -0.277 18.723 19.000 0.000 0.000 0.810 131 A HN 0.369 nan 8.150 nan 0.000 0.445 132 L N -0.885 120.208 121.223 -0.217 0.000 2.017 132 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 132 L C 3.124 179.785 176.870 -0.347 0.000 1.073 132 L CA 1.187 55.828 54.840 -0.332 0.000 0.745 132 L CB -0.521 41.222 42.059 -0.527 0.000 0.894 132 L HN 0.454 nan 8.230 nan 0.000 0.432 133 A N -0.812 121.758 122.820 -0.417 0.000 1.898 133 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 133 A C 2.481 179.798 177.584 -0.445 0.000 1.181 133 A CA 1.986 53.675 52.037 -0.579 0.000 0.620 133 A CB -0.552 18.146 19.000 -0.503 0.000 0.819 133 A HN 0.386 nan 8.150 nan 0.000 0.442 134 S N -0.311 115.223 115.700 -0.277 0.000 2.356 134 S HA -0.064 4.405 4.470 -0.002 0.000 0.223 134 S C 2.055 176.560 174.600 -0.158 0.000 1.032 134 S CA 1.142 59.231 58.200 -0.185 0.000 1.005 134 S CB -0.713 62.418 63.200 -0.116 0.000 0.867 134 S HN 0.760 nan 8.310 nan 0.000 0.449 135 G N 0.938 109.643 108.800 -0.158 0.000 2.509 135 G HA2 0.053 4.012 3.960 -0.002 0.000 0.218 135 G HA3 0.053 4.012 3.960 -0.002 0.000 0.218 135 G C 1.385 176.217 174.900 -0.113 0.000 1.124 135 G CA 0.733 45.766 45.100 -0.113 0.000 0.776 135 G HN 0.559 nan 8.290 nan 0.000 0.547 136 A N 0.359 123.048 122.820 -0.219 0.000 2.067 136 A HA 0.434 4.753 4.320 -0.002 0.000 0.219 136 A C 2.077 179.753 177.584 0.154 0.000 1.158 136 A CA 1.511 53.461 52.037 -0.144 0.000 0.661 136 A CB -0.490 18.223 19.000 -0.480 0.000 0.801 136 A HN 1.704 nan 8.150 nan 0.000 0.452 137 A N -1.471 121.367 122.820 0.030 0.000 2.687 137 A HA -0.168 4.151 4.320 -0.002 0.000 0.299 137 A C 0.955 178.652 177.584 0.188 0.000 1.497 137 A CA 0.984 53.094 52.037 0.123 0.000 0.751 137 A CB -2.327 16.774 19.000 0.168 0.000 1.048 137 A HN 0.596 nan 8.150 nan 0.000 0.464 138 L N -0.061 121.146 121.223 -0.026 0.000 2.376 138 L HA -0.128 4.211 4.340 -0.002 0.000 0.219 138 L C 2.442 179.271 176.870 -0.068 0.000 1.133 138 L CA 1.313 56.074 54.840 -0.132 0.000 0.816 138 L CB -0.480 41.403 42.059 -0.293 0.000 0.933 138 L HN 0.865 nan 8.230 nan 0.000 0.449 139 D N 0.623 121.004 120.400 -0.033 0.000 2.309 139 D HA -0.201 4.438 4.640 -0.002 0.000 0.212 139 D C 1.668 177.989 176.300 0.034 0.000 0.968 139 D CA 1.039 55.033 54.000 -0.010 0.000 0.882 139 D CB -0.077 40.715 40.800 -0.014 0.000 0.918 139 D HN 0.386 nan 8.370 nan 0.000 0.503 140 L N -0.933 120.349 121.223 0.098 0.000 2.693 140 L HA 0.195 4.534 4.340 -0.002 0.000 0.235 140 L C 0.249 177.217 176.870 0.164 0.000 1.127 140 L CA -0.710 54.217 54.840 0.145 0.000 0.914 140 L CB -0.162 42.015 42.059 0.197 0.000 1.193 140 L HN -0.076 nan 8.230 nan 0.000 0.502 141 Y N 4.266 124.487 120.300 -0.132 0.000 2.359 141 Y HA 0.269 4.818 4.550 -0.002 0.000 0.330 141 Y C -1.942 173.862 175.900 -0.159 0.000 1.143 141 Y CA -2.308 55.571 58.100 -0.369 0.000 1.318 141 Y CB 0.565 38.621 38.460 -0.673 0.000 1.234 141 Y HN -0.081 nan 8.280 nan 0.000 0.522 142 P HA 0.149 nan 4.420 nan 0.000 0.292 142 P C -0.466 176.744 177.300 -0.151 0.000 1.287 142 P CA -0.370 62.244 63.100 -0.810 0.000 0.800 142 P CB 1.660 32.873 31.700 -0.812 0.000 0.945 143 S N 1.300 117.085 115.700 0.142 0.000 2.524 143 S HA 0.085 4.554 4.470 -0.002 0.000 0.215 143 S C 0.550 175.190 174.600 0.067 0.000 0.986 143 S CA -0.208 58.063 58.200 0.118 0.000 0.911 143 S CB -0.018 63.265 63.200 0.140 0.000 0.805 143 S HN 0.432 nan 8.310 nan 0.000 0.501 144 Q N 0.455 120.284 119.800 0.047 0.000 2.433 144 Q HA 0.757 5.096 4.340 -0.002 0.000 0.279 144 Q C -1.432 174.572 176.000 0.007 0.000 1.105 144 Q CA -0.652 55.195 55.803 0.073 0.000 0.815 144 Q CB 2.191 30.961 28.738 0.053 0.000 1.403 144 Q HN 0.273 nan 8.270 nan 0.000 0.435 145 A N 2.119 124.962 122.820 0.038 0.000 3.158 145 A HA 0.538 4.856 4.320 -0.002 0.000 0.302 145 A C -1.349 176.147 177.584 -0.145 0.000 1.162 145 A CA -0.726 51.291 52.037 -0.032 0.000 0.824 145 A CB 0.390 19.511 19.000 0.202 0.000 1.322 145 A HN 0.631 nan 8.150 nan 0.000 0.510 146 W N 0.424 121.320 121.300 -0.675 0.000 3.062 146 W HA 0.714 5.373 4.660 -0.002 0.000 0.336 146 W C -1.439 174.685 176.519 -0.658 0.000 1.224 146 W CA -1.048 55.987 57.345 -0.516 0.000 1.159 146 W CB 0.740 30.031 29.460 -0.282 0.000 1.454 146 W HN 0.261 nan 8.180 nan 0.000 0.569 147 K N 0.915 121.283 120.400 -0.054 0.000 2.164 147 K HA 0.729 5.048 4.320 -0.002 0.000 0.258 147 K C 0.142 176.804 176.600 0.103 0.000 0.951 147 K CA -0.374 55.866 56.287 -0.077 0.000 0.844 147 K CB 2.179 34.624 32.500 -0.092 0.000 1.099 147 K HN 0.713 nan 8.250 nan 0.000 0.435 148 G N 1.443 110.316 108.800 0.122 0.000 2.827 148 G HA2 0.718 4.676 3.960 -0.002 0.000 0.296 148 G HA3 0.718 4.676 3.960 -0.002 0.000 0.296 148 G C -1.731 173.333 174.900 0.273 0.000 1.362 148 G CA -0.594 44.611 45.100 0.177 0.000 0.809 148 G HN 0.544 nan 8.290 nan 0.000 0.522 149 I N -0.178 120.477 120.570 0.142 0.000 2.722 149 I HA 0.467 4.636 4.170 -0.002 0.000 0.295 149 I C -0.790 175.362 176.117 0.058 0.000 1.161 149 I CA -0.947 60.427 61.300 0.124 0.000 1.032 149 I CB 2.296 40.394 38.000 0.163 0.000 1.244 149 I HN 0.305 nan 8.210 nan 0.000 0.421 150 V N 7.434 127.377 119.914 0.048 0.000 2.470 150 V HA 0.046 4.165 4.120 -0.002 0.000 0.276 150 V C 1.003 177.151 176.094 0.090 0.000 1.040 150 V CA 0.071 62.407 62.300 0.060 0.000 1.008 150 V CB 1.099 32.964 31.823 0.070 0.000 0.990 150 V HN 0.663 nan 8.190 nan 0.000 0.477 151 V N 1.769 121.722 119.914 0.065 0.000 3.644 151 V HA 0.324 4.443 4.120 -0.002 0.000 0.267 151 V C 0.674 176.799 176.094 0.052 0.000 1.277 151 V CA 0.726 63.064 62.300 0.062 0.000 1.096 151 V CB 0.092 31.933 31.823 0.029 0.000 0.828 151 V HN 0.837 nan 8.190 nan 0.000 0.446 152 S N 0.044 115.780 115.700 0.059 0.000 2.556 152 S HA 0.508 4.977 4.470 -0.002 0.000 0.271 152 S C -0.917 173.745 174.600 0.104 0.000 1.135 152 S CA -0.758 57.475 58.200 0.055 0.000 0.858 152 S CB 1.342 64.564 63.200 0.036 0.000 1.114 152 S HN 0.239 nan 8.310 nan 0.000 0.468 153 N N 1.741 120.512 118.700 0.119 0.000 2.357 153 N HA 0.305 5.044 4.740 -0.002 0.000 0.257 153 N C -0.053 175.587 175.510 0.217 0.000 1.250 153 N CA 0.452 53.645 53.050 0.239 0.000 0.862 153 N CB 1.071 39.706 38.487 0.247 0.000 1.066 153 N HN 0.712 nan 8.380 nan 0.000 0.468 154 S N -0.093 115.753 115.700 0.243 0.000 2.973 154 S HA 0.875 5.344 4.470 -0.002 0.000 0.317 154 S C -1.748 172.949 174.600 0.162 0.000 1.196 154 S CA -0.360 57.934 58.200 0.157 0.000 0.894 154 S CB 1.110 64.365 63.200 0.092 0.000 1.292 154 S HN 0.682 nan 8.310 nan 0.000 0.614 155 A N 0.565 123.458 122.820 0.121 0.000 2.572 155 A HA 0.747 5.065 4.320 -0.002 0.000 0.295 155 A C -1.927 175.724 177.584 0.112 0.000 1.072 155 A CA -0.601 51.506 52.037 0.117 0.000 0.691 155 A CB 0.964 20.047 19.000 0.138 0.000 1.291 155 A HN 0.673 nan 8.150 nan 0.000 0.404 156 L N 2.358 123.626 121.223 0.075 0.000 2.282 156 L HA 0.549 4.888 4.340 -0.002 0.000 0.288 156 L C 0.006 176.948 176.870 0.120 0.000 1.033 156 L CA -0.785 54.090 54.840 0.059 0.000 0.807 156 L CB 1.097 43.123 42.059 -0.055 0.000 1.209 156 L HN 0.648 nan 8.230 nan 0.000 0.423 157 R N 2.248 122.870 120.500 0.203 0.000 2.732 157 R HA 0.285 4.623 4.340 -0.002 0.000 0.278 157 R C 0.488 176.883 176.300 0.158 0.000 0.976 157 R CA -0.769 55.439 56.100 0.179 0.000 0.963 157 R CB 1.637 32.045 30.300 0.180 0.000 1.150 157 R HN 0.527 nan 8.270 nan 0.000 0.478 158 E N 0.591 120.819 120.200 0.047 0.000 2.208 158 E HA -0.022 4.326 4.350 -0.002 0.000 0.193 158 E C 0.831 177.292 176.600 -0.230 0.000 0.988 158 E CA 1.023 57.422 56.400 -0.001 0.000 0.828 158 E CB 0.246 29.966 29.700 0.033 0.000 0.763 158 E HN 0.423 nan 8.360 nan 0.000 0.478 159 V N -2.446 117.069 119.914 -0.665 0.000 3.114 159 V HA 0.416 4.535 4.120 -0.002 0.000 0.308 159 V C -2.801 172.557 176.094 -1.227 0.000 1.168 159 V CA -2.465 59.083 62.300 -1.253 0.000 1.015 159 V CB 2.328 33.116 31.823 -1.726 0.000 1.050 159 V HN -0.231 nan 8.190 nan 0.000 0.433 160 P HA 0.308 nan 4.420 nan 0.000 0.231 160 P C -0.322 175.786 177.300 -1.987 0.000 1.811 160 P CA 0.458 62.351 63.100 -2.012 0.000 1.051 160 P CB 0.117 30.696 31.700 -1.868 0.000 1.951 161 T N 1.365 115.141 114.554 -1.297 0.000 2.942 161 T HA 0.325 4.674 4.350 -0.002 0.000 0.327 161 T C 0.581 175.335 174.700 0.091 0.000 1.360 161 T CA -0.520 61.345 62.100 -0.392 0.000 1.055 161 T CB 0.980 69.794 68.868 -0.090 0.000 1.261 161 T HN -0.012 nan 8.240 nan 0.000 0.485 162 L N 2.071 123.524 121.223 0.383 0.000 2.592 162 L HA 0.342 4.681 4.340 -0.002 0.000 0.227 162 L C 1.402 178.445 176.870 0.287 0.000 1.127 162 L CA -0.001 55.053 54.840 0.356 0.000 0.884 162 L CB -0.054 42.208 42.059 0.338 0.000 1.065 162 L HN 0.387 nan 8.230 nan 0.000 0.457 163 R N 1.358 122.053 120.500 0.325 0.000 2.594 163 R HA 0.153 4.491 4.340 -0.002 0.000 0.272 163 R C -2.092 174.455 176.300 0.411 0.000 1.074 163 R CA -1.314 54.986 56.100 0.332 0.000 1.105 163 R CB 0.156 30.670 30.300 0.356 0.000 1.008 163 R HN -0.072 nan 8.270 nan 0.000 0.472 167 T N -0.971 113.672 114.554 0.149 0.000 2.904 167 T HA 0.434 4.783 4.350 -0.002 0.000 0.267 167 T C 0.635 175.414 174.700 0.132 0.000 1.059 167 T CA 0.971 63.137 62.100 0.110 0.000 1.137 167 T CB 0.154 69.029 68.868 0.013 0.000 0.879 167 T HN 1.255 nan 8.240 nan 0.000 0.467 168 A N 1.352 124.177 122.820 0.008 0.000 2.686 168 A HA 0.624 4.942 4.320 -0.002 0.000 0.299 168 A C -2.510 174.928 177.584 -0.244 0.000 1.151 168 A CA -1.074 50.858 52.037 -0.175 0.000 0.851 168 A CB 1.026 19.971 19.000 -0.092 0.000 1.448 168 A HN 0.011 nan 8.150 nan 0.000 0.404 169 P HA -0.156 nan 4.420 nan 0.000 0.219 169 P C 1.649 178.811 177.300 -0.230 0.000 1.146 169 P CA 2.355 65.268 63.100 -0.313 0.000 0.808 169 P CB 0.149 31.627 31.700 -0.370 0.000 0.779 170 T N -5.013 109.405 114.554 -0.227 0.000 3.100 170 T HA 0.124 4.473 4.350 -0.002 0.000 0.253 170 T C 0.876 175.511 174.700 -0.109 0.000 1.118 170 T CA 0.039 62.052 62.100 -0.146 0.000 1.058 170 T CB -0.165 68.626 68.868 -0.128 0.000 0.953 170 T HN -0.028 nan 8.240 nan 0.000 0.515 171 R N 1.239 121.670 120.500 -0.114 0.000 2.346 171 R HA 0.675 5.014 4.340 -0.002 0.000 0.311 171 R C -0.059 176.190 176.300 -0.085 0.000 0.983 171 R CA -0.584 55.461 56.100 -0.091 0.000 0.880 171 R CB 1.291 31.538 30.300 -0.087 0.000 1.100 171 R HN 0.366 nan 8.270 nan 0.000 0.453 172 A N 1.517 124.293 122.820 -0.074 0.000 2.567 172 A HA 0.303 4.622 4.320 -0.002 0.000 0.240 172 A C 1.276 178.809 177.584 -0.085 0.000 1.053 172 A CA 1.050 53.058 52.037 -0.049 0.000 0.755 172 A CB -0.315 18.647 19.000 -0.064 0.000 0.978 172 A HN 0.997 nan 8.150 nan 0.000 0.507 173 G N 1.310 110.075 108.800 -0.059 0.000 2.184 173 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.264 173 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.264 173 G C 0.511 175.134 174.900 -0.461 0.000 0.975 173 G CA 0.886 45.798 45.100 -0.314 0.000 0.642 173 G HN 0.885 nan 8.290 nan 0.000 0.536 174 Q N -0.465 119.213 119.800 -0.203 0.000 2.164 174 Q HA 0.391 4.730 4.340 -0.002 0.000 0.226 174 Q C 1.389 177.369 176.000 -0.034 0.000 0.813 174 Q CA 0.271 55.981 55.803 -0.155 0.000 0.978 174 Q CB 1.400 30.058 28.738 -0.134 0.000 1.149 174 Q HN 0.522 nan 8.270 nan 0.000 0.489 175 G N -0.098 108.680 108.800 -0.038 0.000 2.828 175 G HA2 0.188 4.147 3.960 -0.002 0.000 0.244 175 G HA3 0.188 4.147 3.960 -0.002 0.000 0.244 175 G C -1.223 173.528 174.900 -0.248 0.000 1.365 175 G CA -0.567 44.430 45.100 -0.171 0.000 1.041 175 G HN 0.166 nan 8.290 nan 0.000 0.560 176 Y N 1.870 121.689 120.300 -0.802 0.000 2.811 176 Y HA 0.252 4.801 4.550 -0.002 0.000 0.334 176 Y C -1.200 174.536 175.900 -0.273 0.000 1.247 176 Y CA -0.848 56.896 58.100 -0.594 0.000 1.526 176 Y CB 1.143 39.279 38.460 -0.540 0.000 1.284 176 Y HN 0.205 nan 8.280 nan 0.000 0.586 177 P HA 0.130 nan 4.420 nan 0.000 0.262 177 P C -1.056 175.818 177.300 -0.710 0.000 1.651 177 P CA 0.033 62.401 63.100 -1.221 0.000 1.119 177 P CB -0.443 30.482 31.700 -1.292 0.000 1.552 178 F N 1.228 121.038 119.950 -0.233 0.000 2.605 178 F HA 0.205 4.731 4.527 -0.001 0.000 0.352 178 F C 1.208 177.006 175.800 -0.004 0.000 1.236 178 F CA -0.463 57.349 58.000 -0.313 0.000 1.267 178 F CB -0.418 38.219 39.000 -0.606 0.000 1.632 178 F HN -0.045 nan 8.300 nan 0.000 0.639 182 Q N 2.285 122.270 119.800 0.308 0.000 2.361 182 Q HA 0.338 4.677 4.340 -0.002 0.000 0.250 182 Q C 1.278 177.346 176.000 0.114 0.000 1.023 182 Q CA 0.179 56.101 55.803 0.198 0.000 0.915 182 Q CB 1.039 29.885 28.738 0.180 0.000 1.238 182 Q HN 0.330 nan 8.270 nan 0.000 0.451 183 R N 2.388 122.935 120.500 0.078 0.000 2.057 183 R HA 0.112 4.450 4.340 -0.002 0.000 0.224 183 R C -0.213 176.042 176.300 -0.074 0.000 1.136 183 R CA 1.311 57.417 56.100 0.010 0.000 0.968 183 R CB 0.446 30.767 30.300 0.035 0.000 0.863 183 R HN 0.593 nan 8.270 nan 0.000 0.433 184 T N -1.394 113.136 114.554 -0.039 0.000 2.977 184 T HA 0.489 4.837 4.350 -0.002 0.000 0.345 184 T C -1.696 172.987 174.700 -0.028 0.000 1.562 184 T CA -0.335 61.725 62.100 -0.067 0.000 1.090 184 T CB 1.303 70.180 68.868 0.015 0.000 1.383 184 T HN 0.322 nan 8.240 nan 0.000 0.484 185 A N 2.473 125.238 122.820 -0.091 0.000 2.425 185 A HA 0.643 4.962 4.320 -0.002 0.000 0.242 185 A C -0.212 177.335 177.584 -0.062 0.000 1.077 185 A CA -0.207 51.792 52.037 -0.064 0.000 0.781 185 A CB 0.232 19.148 19.000 -0.141 0.000 1.020 185 A HN 0.904 nan 8.150 nan 0.000 0.494 186 V N 1.852 121.817 119.914 0.086 0.000 2.531 186 V HA 0.264 4.383 4.120 -0.002 0.000 0.301 186 V C -0.224 176.113 176.094 0.404 0.000 1.034 186 V CA -0.576 61.831 62.300 0.178 0.000 0.865 186 V CB 1.192 33.090 31.823 0.124 0.000 0.995 186 V HN 1.030 nan 8.190 nan 0.000 0.424 190 T N 3.978 118.640 114.554 0.181 0.000 2.749 190 T HA 0.482 4.831 4.350 -0.002 0.000 0.295 190 T C -2.554 171.926 174.700 -0.366 0.000 0.936 190 T CA -0.884 61.139 62.100 -0.129 0.000 1.060 190 T CB 1.883 70.788 68.868 0.062 0.000 0.904 190 T HN -0.056 nan 8.240 nan 0.000 0.500 191 P HA 0.227 nan 4.420 nan 0.000 0.268 191 P C -0.685 176.365 177.300 -0.416 0.000 1.204 191 P CA -0.365 62.302 63.100 -0.720 0.000 0.768 191 P CB 0.494 31.275 31.700 -1.531 0.000 0.842 192 V N 0.501 120.348 119.914 -0.111 0.000 2.962 192 V HA 0.632 4.751 4.120 -0.002 0.000 0.313 192 V C -1.091 175.024 176.094 0.034 0.000 1.099 192 V CA -1.082 61.155 62.300 -0.104 0.000 0.971 192 V CB 2.114 33.838 31.823 -0.164 0.000 1.028 192 V HN 0.289 nan 8.190 nan 0.000 0.430 193 F N 2.559 122.420 119.950 -0.149 0.000 2.427 193 F HA 0.784 5.310 4.527 -0.002 0.000 0.346 193 F C -0.233 175.376 175.800 -0.318 0.000 1.120 193 F CA -0.603 57.296 58.000 -0.169 0.000 1.033 193 F CB 1.829 40.764 39.000 -0.109 0.000 1.126 193 F HN 0.495 nan 8.300 nan 0.000 0.462 194 V N 6.154 125.467 119.914 -1.000 0.000 2.370 194 V HA 0.395 4.513 4.120 -0.002 0.000 0.279 194 V C 0.647 176.337 176.094 -0.672 0.000 1.029 194 V CA 0.102 61.836 62.300 -0.945 0.000 0.870 194 V CB 0.946 31.692 31.823 -1.796 0.000 0.984 194 V HN 1.005 nan 8.190 nan 0.000 0.451 195 G N 2.774 111.445 108.800 -0.214 0.000 2.944 195 G HA2 0.251 4.210 3.960 -0.002 0.000 0.220 195 G HA3 0.251 4.210 3.960 -0.002 0.000 0.220 195 G C 0.075 174.958 174.900 -0.028 0.000 1.100 195 G CA 0.184 45.251 45.100 -0.055 0.000 0.780 195 G HN 0.690 nan 8.290 nan 0.000 0.539 196 H N -1.285 117.733 119.070 -0.088 0.000 3.037 196 H HA 0.650 5.205 4.556 -0.002 0.000 0.336 196 H C -1.352 174.060 175.328 0.140 0.000 1.323 196 H CA -0.062 55.998 56.048 0.021 0.000 1.159 196 H CB 1.567 31.381 29.762 0.086 0.000 1.882 196 H HN 0.251 nan 8.280 nan 0.000 0.535 197 A N 1.305 123.929 122.820 -0.328 0.000 2.498 197 A HA 0.598 4.917 4.320 -0.002 0.000 0.298 197 A C -0.266 177.305 177.584 -0.022 0.000 1.075 197 A CA -0.271 51.773 52.037 0.010 0.000 0.714 197 A CB 0.817 19.858 19.000 0.067 0.000 1.299 197 A HN 0.906 nan 8.150 nan 0.000 0.407 198 T N -0.594 114.130 114.554 0.283 0.000 2.795 198 T HA 0.422 4.771 4.350 -0.002 0.000 0.314 198 T C 1.454 176.203 174.700 0.081 0.000 1.069 198 T CA 0.228 62.439 62.100 0.184 0.000 1.071 198 T CB 0.798 69.773 68.868 0.179 0.000 0.988 198 T HN 1.660 nan 8.240 nan 0.000 0.543 199 A N 1.548 124.399 122.820 0.051 0.000 1.940 199 A HA -0.109 4.209 4.320 -0.002 0.000 0.219 199 A C 1.929 179.538 177.584 0.042 0.000 1.176 199 A CA 1.778 53.834 52.037 0.032 0.000 0.631 199 A CB -0.955 18.055 19.000 0.018 0.000 0.814 199 A HN 1.001 nan 8.150 nan 0.000 0.446 200 D N -2.146 118.292 120.400 0.062 0.000 2.340 200 D HA -0.012 4.627 4.640 -0.002 0.000 0.220 200 D C 0.850 177.198 176.300 0.081 0.000 1.039 200 D CA 0.308 54.348 54.000 0.067 0.000 0.866 200 D CB -0.419 40.426 40.800 0.075 0.000 0.913 200 D HN 0.517 nan 8.370 nan 0.000 0.523 201 R N -1.515 119.045 120.500 0.101 0.000 3.954 201 R HA -0.209 4.130 4.340 -0.002 0.000 0.422 201 R C 1.237 177.612 176.300 0.126 0.000 1.091 201 R CA 0.790 56.955 56.100 0.108 0.000 1.168 201 R CB -2.247 28.092 30.300 0.065 0.000 1.752 201 R HN 0.321 nan 8.270 nan 0.000 0.547 202 A N -0.581 122.337 122.820 0.163 0.000 2.067 202 A HA 0.061 4.380 4.320 -0.002 0.000 0.217 202 A C 0.275 177.869 177.584 0.016 0.000 1.156 202 A CA 0.708 52.808 52.037 0.103 0.000 0.683 202 A CB 0.020 19.120 19.000 0.167 0.000 0.808 202 A HN 0.351 nan 8.150 nan 0.000 0.455 203 W N -1.223 120.157 121.300 0.133 0.000 2.936 203 W HA 0.660 5.319 4.660 -0.002 0.000 0.338 203 W C -0.745 175.957 176.519 0.304 0.000 1.121 203 W CA -0.543 56.932 57.345 0.216 0.000 1.209 203 W CB 1.216 30.812 29.460 0.226 0.000 1.420 203 W HN -0.096 nan 8.180 nan 0.000 0.516 204 L N 2.085 123.620 121.223 0.519 0.000 2.333 204 L HA 0.487 4.826 4.340 -0.002 0.000 0.269 204 L C -1.196 175.858 176.870 0.307 0.000 1.010 204 L CA -1.433 53.608 54.840 0.335 0.000 0.818 204 L CB 1.610 43.726 42.059 0.095 0.000 1.306 204 L HN 0.337 nan 8.230 nan 0.000 0.430 205 Y N 2.578 122.827 120.300 -0.085 0.000 2.342 205 Y HA 0.575 5.124 4.550 -0.002 0.000 0.338 205 Y C -0.357 175.402 175.900 -0.235 0.000 0.965 205 Y CA -0.606 57.250 58.100 -0.407 0.000 1.159 205 Y CB 1.336 39.333 38.460 -0.772 0.000 1.157 205 Y HN 0.292 nan 8.280 nan 0.000 0.486 206 V N 2.565 122.161 119.914 -0.531 0.000 3.102 206 V HA 0.657 4.776 4.120 -0.002 0.000 0.312 206 V C -1.307 174.561 176.094 -0.378 0.000 1.135 206 V CA -1.055 61.036 62.300 -0.347 0.000 1.022 206 V CB 2.055 33.701 31.823 -0.295 0.000 1.056 206 V HN 0.762 nan 8.190 nan 0.000 0.436 207 E N 1.538 121.611 120.200 -0.212 0.000 2.191 207 E HA 0.609 4.958 4.350 -0.002 0.000 0.263 207 E C -0.206 176.249 176.600 -0.242 0.000 0.881 207 E CA -0.399 55.877 56.400 -0.206 0.000 0.757 207 E CB 1.913 31.559 29.700 -0.090 0.000 1.147 207 E HN 1.142 nan 8.360 nan 0.000 0.414 208 T N 0.647 114.973 114.554 -0.380 0.000 2.849 208 T HA 0.481 4.830 4.350 -0.002 0.000 0.276 208 T C 1.278 175.736 174.700 -0.404 0.000 0.971 208 T CA -0.011 61.793 62.100 -0.494 0.000 0.949 208 T CB 1.397 69.737 68.868 -0.880 0.000 1.093 208 T HN 0.427 nan 8.240 nan 0.000 0.545 209 A N 0.203 122.826 122.820 -0.327 0.000 2.070 209 A HA 0.107 4.426 4.320 -0.002 0.000 0.220 209 A C 1.565 179.205 177.584 0.094 0.000 1.159 209 A CA 1.510 53.496 52.037 -0.085 0.000 0.656 209 A CB -1.097 17.943 19.000 0.066 0.000 0.800 209 A HN 0.995 nan 8.150 nan 0.000 0.453 210 F N -4.358 115.626 119.950 0.057 0.000 2.767 210 F HA 0.748 5.273 4.527 -0.002 0.000 0.323 210 F C 0.272 176.052 175.800 -0.033 0.000 1.091 210 F CA -0.457 57.570 58.000 0.046 0.000 1.192 210 F CB -0.077 38.919 39.000 -0.006 0.000 1.056 210 F HN 0.298 nan 8.300 nan 0.000 0.571 211 A N 0.539 123.193 122.820 -0.277 0.000 2.522 211 A HA 0.835 5.153 4.320 -0.002 0.000 0.291 211 A C -1.725 175.692 177.584 -0.280 0.000 1.039 211 A CA -0.408 51.520 52.037 -0.181 0.000 0.643 211 A CB 0.317 19.266 19.000 -0.084 0.000 1.310 211 A HN 0.949 nan 8.150 nan 0.000 0.436 212 A N -0.796 121.897 122.820 -0.211 0.000 2.515 212 A HA 1.083 5.401 4.320 -0.002 0.000 0.296 212 A C 0.132 177.478 177.584 -0.396 0.000 1.094 212 A CA 0.050 51.895 52.037 -0.320 0.000 0.718 212 A CB 1.505 20.388 19.000 -0.194 0.000 1.307 212 A HN 2.823 nan 8.150 nan 0.000 0.408 213 G N -1.347 106.967 108.800 -0.809 0.000 2.317 213 G HA2 0.424 4.383 3.960 -0.002 0.000 0.293 213 G HA3 0.424 4.383 3.960 -0.002 0.000 0.293 213 G C -1.459 172.995 174.900 -0.742 0.000 1.287 213 G CA -0.719 43.983 45.100 -0.664 0.000 0.850 213 G HN 0.821 nan 8.290 nan 0.000 0.515 217 A N 1.183 123.864 122.820 -0.232 0.000 1.972 217 A HA 0.121 4.440 4.320 -0.002 0.000 0.219 217 A C 1.832 179.393 177.584 -0.039 0.000 1.169 217 A CA 2.148 54.159 52.037 -0.044 0.000 0.635 217 A CB -0.819 18.195 19.000 0.024 0.000 0.810 217 A HN 0.690 nan 8.150 nan 0.000 0.446 218 A N -0.458 122.307 122.820 -0.092 0.000 2.172 218 A HA -0.056 4.263 4.320 -0.002 0.000 0.216 218 A C 1.279 178.835 177.584 -0.046 0.000 1.154 218 A CA 1.431 53.431 52.037 -0.062 0.000 0.701 218 A CB -0.315 18.642 19.000 -0.072 0.000 0.789 218 A HN 0.419 nan 8.150 nan 0.000 0.465 219 D N -0.737 119.630 120.400 -0.055 0.000 2.340 219 D HA 0.158 4.797 4.640 -0.002 0.000 0.220 219 D C -0.148 176.153 176.300 0.002 0.000 1.039 219 D CA 0.478 54.464 54.000 -0.024 0.000 0.866 219 D CB 0.457 41.240 40.800 -0.029 0.000 0.913 219 D HN 0.165 nan 8.370 nan 0.000 0.523 220 V N 0.898 120.821 119.914 0.016 0.000 2.487 220 V HA 0.643 4.762 4.120 -0.002 0.000 0.298 220 V C -0.068 176.072 176.094 0.077 0.000 1.028 220 V CA -1.166 61.165 62.300 0.052 0.000 0.860 220 V CB 1.774 33.635 31.823 0.063 0.000 0.991 220 V HN 0.026 nan 8.190 nan 0.000 0.427 221 A N 4.716 127.562 122.820 0.044 0.000 2.305 221 A HA 0.736 5.055 4.320 -0.002 0.000 0.322 221 A C 0.026 177.626 177.584 0.027 0.000 1.187 221 A CA -0.678 51.350 52.037 -0.015 0.000 0.825 221 A CB 0.688 19.623 19.000 -0.108 0.000 1.164 221 A HN 0.865 nan 8.150 nan 0.000 0.498 222 R N 1.402 121.890 120.500 -0.020 0.000 2.438 222 R HA 0.434 4.772 4.340 -0.002 0.000 0.287 222 R C -0.375 175.815 176.300 -0.183 0.000 1.077 222 R CA -0.072 56.012 56.100 -0.027 0.000 1.034 222 R CB 0.441 30.536 30.300 -0.340 0.000 0.993 222 R HN 0.729 nan 8.270 nan 0.000 0.459 223 V N 0.834 120.623 119.914 -0.208 0.000 2.715 223 V HA 0.539 4.658 4.120 -0.002 0.000 0.310 223 V C -0.733 175.207 176.094 -0.256 0.000 1.054 223 V CA -1.028 61.026 62.300 -0.411 0.000 0.928 223 V CB 1.812 33.264 31.823 -0.619 0.000 1.007 223 V HN 0.930 nan 8.190 nan 0.000 0.437 224 D N 1.005 121.306 120.400 -0.164 0.000 2.506 224 D HA 0.396 5.035 4.640 -0.002 0.000 0.254 224 D C 0.434 176.687 176.300 -0.079 0.000 1.089 224 D CA -0.604 53.333 54.000 -0.105 0.000 1.050 224 D CB 0.838 41.595 40.800 -0.071 0.000 1.221 224 D HN 0.376 nan 8.370 nan 0.000 0.589 225 D N -0.250 120.112 120.400 -0.064 0.000 2.104 225 D HA -0.168 4.471 4.640 -0.002 0.000 0.194 225 D C 1.996 178.285 176.300 -0.018 0.000 0.994 225 D CA 2.196 56.166 54.000 -0.050 0.000 0.830 225 D CB -0.583 40.198 40.800 -0.031 0.000 0.959 225 D HN 0.538 nan 8.370 nan 0.000 0.452 226 A N 0.885 123.709 122.820 0.006 0.000 1.873 226 A HA -0.166 4.152 4.320 -0.002 0.000 0.218 226 A C 1.312 178.923 177.584 0.046 0.000 1.193 226 A CA 0.721 52.771 52.037 0.022 0.000 0.629 226 A CB -0.934 18.082 19.000 0.027 0.000 0.826 226 A HN 0.221 nan 8.150 nan 0.000 0.447 230 R N 0.382 120.862 120.500 -0.034 0.000 2.073 230 R HA 0.032 4.370 4.340 -0.002 0.000 0.234 230 R C 2.100 178.363 176.300 -0.061 0.000 1.134 230 R CA 1.658 57.718 56.100 -0.066 0.000 0.952 230 R CB -0.420 29.814 30.300 -0.110 0.000 0.850 230 R HN 0.376 nan 8.270 nan 0.000 0.433 231 Y N 1.851 122.035 120.300 -0.194 0.000 2.165 231 Y HA -0.215 4.334 4.550 -0.002 0.000 0.286 231 Y C 1.826 177.720 175.900 -0.010 0.000 1.155 231 Y CA 1.666 59.718 58.100 -0.081 0.000 1.164 231 Y CB 0.161 38.661 38.460 0.067 0.000 0.978 231 Y HN 0.089 nan 8.280 nan 0.000 0.513 232 E N -0.217 120.020 120.200 0.060 0.000 2.481 232 E HA -0.006 4.343 4.350 -0.002 0.000 0.195 232 E C 0.705 177.251 176.600 -0.091 0.000 1.047 232 E CA 0.437 56.733 56.400 -0.173 0.000 0.867 232 E CB -0.009 29.519 29.700 -0.286 0.000 0.858 232 E HN 0.341 nan 8.360 nan 0.000 0.513 233 S N -0.032 115.635 115.700 -0.055 0.000 2.617 233 S HA 0.529 4.998 4.470 -0.002 0.000 0.269 233 S C 0.750 175.325 174.600 -0.042 0.000 1.292 233 S CA -0.149 58.028 58.200 -0.039 0.000 1.010 233 S CB 1.538 64.719 63.200 -0.031 0.000 0.944 233 S HN 0.285 nan 8.310 nan 0.000 0.536 234 G N 1.369 110.154 108.800 -0.024 0.000 2.750 234 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.228 234 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.228 234 G C -0.198 174.696 174.900 -0.010 0.000 1.367 234 G CA -0.325 44.763 45.100 -0.020 0.000 0.871 234 G HN 1.271 nan 8.290 nan 0.000 0.560 235 S N -0.741 114.953 115.700 -0.010 0.000 2.617 235 S HA 0.647 5.115 4.470 -0.002 0.000 0.269 235 S C 0.623 175.219 174.600 -0.007 0.000 1.292 235 S CA -0.346 57.854 58.200 -0.000 0.000 1.010 235 S CB 1.028 64.225 63.200 -0.004 0.000 0.944 235 S HN 0.629 nan 8.310 nan 0.000 0.536 236 L N 1.325 122.552 121.223 0.007 0.000 2.334 236 L HA 0.743 5.082 4.340 -0.002 0.000 0.272 236 L C 0.133 176.979 176.870 -0.040 0.000 1.020 236 L CA -0.806 54.035 54.840 0.002 0.000 0.812 236 L CB 1.416 43.504 42.059 0.048 0.000 1.264 236 L HN 0.686 nan 8.230 nan 0.000 0.439 237 A N 1.462 124.252 122.820 -0.049 0.000 2.325 237 A HA 0.857 5.176 4.320 -0.002 0.000 0.333 237 A C -0.542 176.978 177.584 -0.107 0.000 1.155 237 A CA -0.510 51.484 52.037 -0.072 0.000 0.814 237 A CB 1.456 20.426 19.000 -0.051 0.000 1.206 237 A HN 0.724 nan 8.150 nan 0.000 0.482 238 A N 2.255 124.987 122.820 -0.147 0.000 2.292 238 A HA 0.620 4.939 4.320 -0.002 0.000 0.319 238 A C -0.081 177.427 177.584 -0.127 0.000 1.206 238 A CA -0.519 51.409 52.037 -0.181 0.000 0.835 238 A CB 0.173 19.009 19.000 -0.274 0.000 1.164 238 A HN 0.673 nan 8.150 nan 0.000 0.505 239 I N 3.156 123.669 120.570 -0.093 0.000 2.588 239 I HA 0.047 4.216 4.170 -0.002 0.000 0.283 239 I C 0.688 176.761 176.117 -0.073 0.000 1.119 239 I CA 0.449 61.708 61.300 -0.069 0.000 1.419 239 I CB 0.927 38.893 38.000 -0.056 0.000 1.394 239 I HN 0.688 nan 8.210 nan 0.000 0.562 240 L N 5.799 126.985 121.223 -0.063 0.000 2.731 240 L HA 0.255 4.594 4.340 -0.002 0.000 0.240 240 L C 0.645 177.499 176.870 -0.026 0.000 1.120 240 L CA 0.081 54.884 54.840 -0.061 0.000 0.913 240 L CB 0.119 42.137 42.059 -0.068 0.000 1.213 240 L HN 0.532 nan 8.230 nan 0.000 0.515 241 R N -0.080 120.412 120.500 -0.013 0.000 2.686 241 R HA 0.340 4.678 4.340 -0.002 0.000 0.283 241 R C -1.185 175.132 176.300 0.029 0.000 0.978 241 R CA -0.936 55.169 56.100 0.009 0.000 0.897 241 R CB 2.165 32.468 30.300 0.005 0.000 1.192 241 R HN -0.166 nan 8.270 nan 0.000 0.457 242 D N 1.557 121.993 120.400 0.060 0.000 2.382 242 D HA 0.018 4.657 4.640 -0.002 0.000 0.240 242 D C -0.005 176.380 176.300 0.141 0.000 1.146 242 D CA 0.680 54.760 54.000 0.133 0.000 0.897 242 D CB 0.438 41.282 40.800 0.075 0.000 1.197 242 D HN 0.493 nan 8.370 nan 0.000 0.432 243 D N 0.148 120.715 120.400 0.278 0.000 2.772 243 D HA -0.152 4.487 4.640 -0.002 0.000 0.233 243 D C -0.627 175.678 176.300 0.009 0.000 1.143 243 D CA 0.744 54.812 54.000 0.115 0.000 0.700 243 D CB -1.559 39.310 40.800 0.114 0.000 1.076 243 D HN 0.240 nan 8.370 nan 0.000 0.430 244 T N 0.912 115.438 114.554 -0.047 0.000 2.738 244 T HA 0.199 4.548 4.350 -0.002 0.000 0.294 244 T C 0.477 175.153 174.700 -0.039 0.000 0.914 244 T CA -0.028 62.047 62.100 -0.041 0.000 1.052 244 T CB 1.285 70.122 68.868 -0.052 0.000 0.897 244 T HN 0.070 nan 8.240 nan 0.000 0.522 245 S N 3.981 119.692 115.700 0.019 0.000 2.510 245 S HA 0.339 4.808 4.470 -0.002 0.000 0.279 245 S C -0.033 174.610 174.600 0.072 0.000 1.284 245 S CA -0.748 57.515 58.200 0.105 0.000 1.059 245 S CB -0.140 63.131 63.200 0.118 0.000 0.901 245 S HN 0.518 nan 8.310 nan 0.000 0.491 246 L N 6.188 127.430 121.223 0.032 0.000 2.276 246 L HA 0.510 4.849 4.340 -0.002 0.000 0.286 246 L C -0.169 176.675 176.870 -0.044 0.000 1.024 246 L CA -0.674 54.151 54.840 -0.026 0.000 0.826 246 L CB 0.766 42.787 42.059 -0.064 0.000 1.211 246 L HN 0.554 nan 8.230 nan 0.000 0.422 247 N N 2.141 120.854 118.700 0.021 0.000 2.284 247 N HA 0.410 5.149 4.740 -0.002 0.000 0.300 247 N C 0.061 175.582 175.510 0.019 0.000 1.047 247 N CA -0.418 52.654 53.050 0.037 0.000 0.821 247 N CB 2.478 41.019 38.487 0.089 0.000 1.337 247 N HN 0.616 nan 8.380 nan 0.000 0.482 248 G N -0.076 108.733 108.800 0.015 0.000 2.636 248 G HA2 0.319 4.278 3.960 -0.002 0.000 0.246 248 G HA3 0.319 4.278 3.960 -0.002 0.000 0.246 248 G C 0.952 175.864 174.900 0.021 0.000 1.216 248 G CA -0.014 45.096 45.100 0.017 0.000 0.854 248 G HN 0.590 nan 8.290 nan 0.000 0.572 249 A N 0.264 123.095 122.820 0.019 0.000 2.019 249 A HA -0.068 4.250 4.320 -0.002 0.000 0.219 249 A C 1.913 179.508 177.584 0.018 0.000 1.164 249 A CA 2.015 54.062 52.037 0.017 0.000 0.644 249 A CB -0.287 18.722 19.000 0.015 0.000 0.805 249 A HN 0.683 nan 8.150 nan 0.000 0.449 250 D N -1.800 118.611 120.400 0.020 0.000 2.363 250 D HA 0.204 4.843 4.640 -0.002 0.000 0.226 250 D C 1.209 177.523 176.300 0.024 0.000 1.020 250 D CA 0.996 55.008 54.000 0.020 0.000 0.892 250 D CB -0.697 40.115 40.800 0.019 0.000 0.900 250 D HN 0.786 nan 8.370 nan 0.000 0.531 251 G N -0.448 108.369 108.800 0.028 0.000 2.176 251 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.253 251 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.253 251 G C 0.389 175.320 174.900 0.051 0.000 0.979 251 G CA 0.324 45.446 45.100 0.036 0.000 0.641 251 G HN 0.456 nan 8.290 nan 0.000 0.530 252 T N 1.202 115.783 114.554 0.045 0.000 2.834 252 T HA 0.375 4.724 4.350 -0.002 0.000 0.298 252 T C 0.266 175.012 174.700 0.077 0.000 0.966 252 T CA 0.255 62.388 62.100 0.055 0.000 1.141 252 T CB 0.837 69.723 68.868 0.031 0.000 0.905 252 T HN 0.478 nan 8.240 nan 0.000 0.535 253 H N 3.247 122.322 119.070 0.008 0.000 2.722 253 H HA 0.280 4.835 4.556 -0.002 0.000 0.328 253 H C 0.528 175.861 175.328 0.008 0.000 1.067 253 H CA -0.214 55.837 56.048 0.006 0.000 1.447 253 H CB 0.331 30.096 29.762 0.004 0.000 1.469 253 H HN 0.544 nan 8.280 nan 0.000 0.544 254 L N 3.647 124.516 121.223 -0.591 0.000 2.435 254 L HA 0.534 4.873 4.340 -0.002 0.000 0.195 254 L C 0.623 177.204 176.870 -0.480 0.000 1.072 254 L CA 0.565 55.181 54.840 -0.373 0.000 0.833 254 L CB -0.054 41.895 42.059 -0.183 0.000 1.081 254 L HN 0.714 nan 8.230 nan 0.000 0.485 255 A N -1.064 121.375 122.820 -0.635 0.000 2.515 255 A HA 0.629 4.948 4.320 -0.002 0.000 0.292 255 A C -1.178 176.298 177.584 -0.180 0.000 1.065 255 A CA -0.397 51.459 52.037 -0.300 0.000 0.641 255 A CB 0.970 19.895 19.000 -0.125 0.000 1.306 255 A HN -0.085 nan 8.150 nan 0.000 0.441 256 T N 0.845 115.352 114.554 -0.078 0.000 2.829 256 T HA 0.730 5.079 4.350 -0.002 0.000 0.280 256 T C -0.134 174.333 174.700 -0.389 0.000 0.999 256 T CA 0.379 62.391 62.100 -0.146 0.000 0.983 256 T CB 1.496 70.299 68.868 -0.109 0.000 0.968 256 T HN 1.635 nan 8.240 nan 0.000 0.446 257 A N 3.138 125.711 122.820 -0.412 0.000 2.355 257 A HA 0.805 5.123 4.320 -0.002 0.000 0.324 257 A C -0.832 176.391 177.584 -0.601 0.000 1.117 257 A CA -0.750 50.992 52.037 -0.493 0.000 0.785 257 A CB 0.899 19.769 19.000 -0.216 0.000 1.254 257 A HN 0.873 nan 8.150 nan 0.000 0.453 258 H N 0.535 119.321 119.070 -0.472 0.000 2.797 258 H HA 0.439 4.994 4.556 -0.002 0.000 0.362 258 H C -0.197 175.004 175.328 -0.211 0.000 1.183 258 H CA -0.840 54.957 56.048 -0.417 0.000 1.197 258 H CB 1.061 30.395 29.762 -0.713 0.000 1.835 258 H HN 0.592 nan 8.280 nan 0.000 0.567 259 I N 0.856 121.483 120.570 0.095 0.000 2.752 259 I HA 0.002 4.171 4.170 -0.002 0.000 0.289 259 I C 1.367 177.657 176.117 0.288 0.000 1.197 259 I CA 1.669 63.042 61.300 0.121 0.000 1.432 259 I CB 0.109 38.171 38.000 0.102 0.000 1.359 259 I HN 1.006 nan 8.210 nan 0.000 0.571 260 G N 3.539 112.464 108.800 0.207 0.000 2.238 260 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.217 260 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.217 260 G C 0.345 175.443 174.900 0.330 0.000 0.996 260 G CA -0.153 45.123 45.100 0.293 0.000 0.632 260 G HN 0.559 nan 8.290 nan 0.000 0.503 261 T N 1.451 116.162 114.554 0.263 0.000 2.869 261 T HA 0.563 4.912 4.350 -0.002 0.000 0.295 261 T C 0.322 175.050 174.700 0.046 0.000 0.987 261 T CA 0.459 62.680 62.100 0.201 0.000 1.109 261 T CB 2.046 70.954 68.868 0.067 0.000 0.932 261 T HN 1.472 nan 8.240 nan 0.000 0.518 262 V N 2.250 122.201 119.914 0.062 0.000 2.735 262 V HA 0.876 4.995 4.120 -0.002 0.000 0.310 262 V C -1.169 175.023 176.094 0.163 0.000 1.061 262 V CA -0.999 61.295 62.300 -0.010 0.000 0.913 262 V CB 1.515 33.206 31.823 -0.220 0.000 1.005 262 V HN 0.792 nan 8.190 nan 0.000 0.428 263 L N 3.320 124.608 121.223 0.108 0.000 2.424 263 L HA 0.657 4.996 4.340 -0.002 0.000 0.258 263 L C -2.724 174.152 176.870 0.010 0.000 0.995 263 L CA -2.058 52.857 54.840 0.125 0.000 0.821 263 L CB 3.114 45.231 42.059 0.097 0.000 1.383 263 L HN 0.418 nan 8.230 nan 0.000 0.410 264 P HA 0.058 nan 4.420 nan 0.000 0.266 264 P C -1.031 176.214 177.300 -0.092 0.000 1.195 264 P CA -0.123 62.874 63.100 -0.172 0.000 0.768 264 P CB 0.524 31.992 31.700 -0.387 0.000 0.838 265 L N 3.239 124.423 121.223 -0.065 0.000 2.280 265 L HA 0.330 4.669 4.340 -0.002 0.000 0.287 265 L C 0.894 177.737 176.870 -0.044 0.000 1.023 265 L CA 0.529 55.342 54.840 -0.044 0.000 0.819 265 L CB 0.825 42.864 42.059 -0.034 0.000 1.212 265 L HN 0.375 nan 8.230 nan 0.000 0.420 266 S N 2.126 117.804 115.700 -0.038 0.000 2.512 266 S HA 0.624 5.093 4.470 -0.002 0.000 0.216 266 S C 0.543 175.130 174.600 -0.021 0.000 1.006 266 S CA 0.206 58.386 58.200 -0.033 0.000 0.915 266 S CB 0.230 63.411 63.200 -0.032 0.000 0.824 266 S HN 0.873 nan 8.310 nan 0.000 0.497 267 G N -0.254 108.536 108.800 -0.018 0.000 2.632 267 G HA2 0.658 4.617 3.960 -0.002 0.000 0.292 267 G HA3 0.658 4.617 3.960 -0.002 0.000 0.292 267 G C -1.786 173.107 174.900 -0.013 0.000 1.465 267 G CA -0.225 44.868 45.100 -0.013 0.000 0.824 267 G HN 0.857 nan 8.290 nan 0.000 0.509 268 A N 0.145 122.958 122.820 -0.010 0.000 2.488 268 A HA 0.907 5.225 4.320 -0.002 0.000 0.295 268 A C 0.043 177.622 177.584 -0.008 0.000 1.045 268 A CA 0.294 52.325 52.037 -0.011 0.000 0.703 268 A CB 1.402 20.395 19.000 -0.012 0.000 1.271 268 A HN 2.142 nan 8.150 nan 0.000 0.400 269 S N 0.719 116.414 115.700 -0.008 0.000 2.786 269 S HA 0.519 4.988 4.470 -0.002 0.000 0.302 269 S C 1.105 175.701 174.600 -0.007 0.000 1.080 269 S CA 0.434 58.630 58.200 -0.006 0.000 0.925 269 S CB 0.965 64.162 63.200 -0.005 0.000 1.325 269 S HN 1.119 nan 8.310 nan 0.000 0.576 270 Q N -0.501 119.295 119.800 -0.006 0.000 2.050 270 Q HA -0.064 4.275 4.340 -0.002 0.000 0.202 270 Q C 1.959 177.955 176.000 -0.007 0.000 0.980 270 Q CA 2.112 57.911 55.803 -0.006 0.000 0.840 270 Q CB -1.015 27.720 28.738 -0.006 0.000 0.898 270 Q HN 1.205 nan 8.270 nan 0.000 0.424 271 V N -3.932 115.978 119.914 -0.007 0.000 3.477 271 V HA 0.609 4.728 4.120 -0.002 0.000 0.297 271 V C 0.782 176.871 176.094 -0.008 0.000 1.433 271 V CA 0.391 62.687 62.300 -0.007 0.000 1.052 271 V CB 0.367 32.187 31.823 -0.005 0.000 0.895 271 V HN 0.339 nan 8.190 nan 0.000 0.438 272 G N 0.775 109.571 108.800 -0.007 0.000 2.453 272 G HA2 0.748 4.707 3.960 -0.002 0.000 0.323 272 G HA3 0.748 4.707 3.960 -0.002 0.000 0.323 272 G C -1.001 173.893 174.900 -0.010 0.000 1.198 272 G CA -0.918 44.178 45.100 -0.008 0.000 0.959 272 G HN 0.182 nan 8.290 nan 0.000 0.482 273 R N 0.820 121.314 120.500 -0.011 0.000 2.538 273 R HA 0.433 4.772 4.340 -0.002 0.000 0.292 273 R C -1.184 175.109 176.300 -0.012 0.000 1.008 273 R CA -0.655 55.436 56.100 -0.014 0.000 0.896 273 R CB 1.874 32.162 30.300 -0.020 0.000 1.187 273 R HN 0.504 nan 8.270 nan 0.000 0.440 274 T N 2.431 116.978 114.554 -0.012 0.000 2.767 274 T HA 0.410 4.759 4.350 -0.002 0.000 0.284 274 T C 0.388 175.080 174.700 -0.013 0.000 0.973 274 T CA -0.607 61.488 62.100 -0.009 0.000 0.996 274 T CB 1.297 70.161 68.868 -0.007 0.000 0.927 274 T HN 0.423 nan 8.240 nan 0.000 0.456 275 V N 2.003 121.912 119.914 -0.008 0.000 2.919 275 V HA 0.713 4.832 4.120 -0.002 0.000 0.316 275 V C -0.662 175.434 176.094 0.002 0.000 1.077 275 V CA -1.299 60.995 62.300 -0.010 0.000 0.977 275 V CB 1.466 33.287 31.823 -0.003 0.000 1.039 275 V HN 0.751 nan 8.190 nan 0.000 0.441 276 L N 2.976 124.196 121.223 -0.006 0.000 2.272 276 L HA 0.591 4.930 4.340 -0.002 0.000 0.289 276 L C -0.607 176.331 176.870 0.113 0.000 1.032 276 L CA -0.660 54.197 54.840 0.028 0.000 0.810 276 L CB 1.631 43.670 42.059 -0.033 0.000 1.205 276 L HN 0.507 nan 8.230 nan 0.000 0.422 277 V N 5.318 125.317 119.914 0.141 0.000 2.370 277 V HA 0.331 4.449 4.120 -0.002 0.000 0.283 277 V C -1.959 174.284 176.094 0.249 0.000 1.023 277 V CA -1.701 60.704 62.300 0.176 0.000 0.857 277 V CB 1.628 33.504 31.823 0.088 0.000 0.985 277 V HN 0.588 nan 8.190 nan 0.000 0.443 278 P HA 0.273 nan 4.420 nan 0.000 0.276 278 P C -0.923 176.480 177.300 0.172 0.000 1.235 278 P CA 0.026 63.335 63.100 0.349 0.000 0.772 278 P CB 1.484 33.410 31.700 0.376 0.000 0.871 279 V N 4.204 124.191 119.914 0.121 0.000 2.789 279 V HA 0.423 4.542 4.120 -0.002 0.000 0.311 279 V C 0.514 176.590 176.094 -0.031 0.000 1.073 279 V CA -0.975 61.346 62.300 0.035 0.000 0.921 279 V CB 2.275 34.114 31.823 0.027 0.000 1.009 279 V HN 0.489 nan 8.190 nan 0.000 0.426 280 R N 2.558 123.021 120.500 -0.060 0.000 2.234 280 R HA 0.666 5.004 4.340 -0.002 0.000 0.324 280 R C 0.188 176.388 176.300 -0.166 0.000 1.054 280 R CA -0.086 55.941 56.100 -0.122 0.000 0.912 280 R CB 0.916 31.165 30.300 -0.085 0.000 1.030 280 R HN 0.951 nan 8.270 nan 0.000 0.455 281 A N 5.793 128.426 122.820 -0.311 0.000 2.346 281 A HA 0.284 4.603 4.320 -0.002 0.000 0.252 281 A C -1.657 175.795 177.584 -0.221 0.000 1.089 281 A CA -1.348 50.495 52.037 -0.324 0.000 0.797 281 A CB 0.055 18.658 19.000 -0.661 0.000 1.047 281 A HN 0.691 nan 8.150 nan 0.000 0.494 282 P HA -0.105 nan 4.420 nan 0.000 0.219 282 P C 0.414 177.678 177.300 -0.062 0.000 1.146 282 P CA 1.366 64.423 63.100 -0.072 0.000 0.808 282 P CB 0.149 31.828 31.700 -0.036 0.000 0.779 283 E N -1.801 118.370 120.200 -0.049 0.000 2.489 283 E HA 0.243 4.592 4.350 -0.002 0.000 0.193 283 E C 1.489 178.091 176.600 0.003 0.000 1.057 283 E CA 0.687 57.100 56.400 0.022 0.000 0.866 283 E CB -0.697 29.096 29.700 0.154 0.000 0.916 283 E HN 0.191 nan 8.360 nan 0.000 0.500 284 G N 0.953 109.688 108.800 -0.109 0.000 2.213 284 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.236 284 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.236 284 G C 0.231 175.044 174.900 -0.144 0.000 0.991 284 G CA 0.197 45.222 45.100 -0.125 0.000 0.629 284 G HN 0.524 nan 8.290 nan 0.000 0.517 285 H N 0.472 119.456 119.070 -0.144 0.000 2.505 285 H HA 0.777 5.332 4.556 -0.002 0.000 0.355 285 H C 0.435 175.665 175.328 -0.163 0.000 1.179 285 H CA -0.211 55.732 56.048 -0.174 0.000 1.343 285 H CB 1.139 30.807 29.762 -0.156 0.000 1.501 285 H HN 0.695 nan 8.280 nan 0.000 0.569 286 A N 1.951 124.637 122.820 -0.223 0.000 2.363 286 A HA 0.468 4.787 4.320 -0.002 0.000 0.270 286 A C 0.475 178.044 177.584 -0.026 0.000 1.121 286 A CA -0.134 51.721 52.037 -0.304 0.000 0.800 286 A CB 0.010 18.507 19.000 -0.838 0.000 1.052 286 A HN 0.726 nan 8.150 nan 0.000 0.493 287 V N 0.785 120.767 119.914 0.112 0.000 3.046 287 V HA 0.882 5.001 4.120 -0.002 0.000 0.316 287 V C -0.043 176.273 176.094 0.369 0.000 1.104 287 V CA -0.603 61.874 62.300 0.294 0.000 1.006 287 V CB 1.338 33.258 31.823 0.161 0.000 1.058 287 V HN 1.300 nan 8.190 nan 0.000 0.440 288 V N 0.067 120.178 119.914 0.329 0.000 2.513 288 V HA 0.875 4.994 4.120 -0.002 0.000 0.299 288 V C -0.322 175.859 176.094 0.144 0.000 1.035 288 V CA -0.591 61.862 62.300 0.254 0.000 0.889 288 V CB 1.226 33.175 31.823 0.210 0.000 0.988 288 V HN 0.826 nan 8.190 nan 0.000 0.440 289 V N 5.658 125.642 119.914 0.118 0.000 2.409 289 V HA 0.490 4.609 4.120 -0.002 0.000 0.291 289 V C -2.375 173.752 176.094 0.056 0.000 1.020 289 V CA -1.800 60.543 62.300 0.071 0.000 0.848 289 V CB 1.832 33.686 31.823 0.052 0.000 0.990 289 V HN 0.872 nan 8.190 nan 0.000 0.430 290 P HA 0.311 nan 4.420 nan 0.000 0.276 290 P C -0.892 176.420 177.300 0.020 0.000 1.230 290 P CA -0.093 63.022 63.100 0.025 0.000 0.776 290 P CB 1.056 32.766 31.700 0.017 0.000 0.888 291 V N 4.502 124.425 119.914 0.016 0.000 2.588 291 V HA 0.260 4.379 4.120 -0.002 0.000 0.304 291 V C -0.207 175.891 176.094 0.006 0.000 1.042 291 V CA -0.829 61.477 62.300 0.011 0.000 0.877 291 V CB 2.008 33.837 31.823 0.009 0.000 0.996 291 V HN 0.362 nan 8.190 nan 0.000 0.425 292 L N 6.468 127.694 121.223 0.006 0.000 2.265 292 L HA 0.600 4.939 4.340 -0.002 0.000 0.288 292 L C -0.572 176.299 176.870 0.002 0.000 1.058 292 L CA 0.620 55.462 54.840 0.003 0.000 0.809 292 L CB 0.483 42.545 42.059 0.004 0.000 1.179 292 L HN 0.534 nan 8.230 nan 0.000 0.429 293 L N 2.849 124.070 121.223 -0.003 0.000 2.271 293 L HA 0.657 4.995 4.340 -0.002 0.000 0.265 293 L C 0.472 177.338 176.870 -0.008 0.000 1.013 293 L CA -0.914 53.923 54.840 -0.006 0.000 0.820 293 L CB 2.118 44.170 42.059 -0.012 0.000 1.352 293 L HN 0.665 nan 8.230 nan 0.000 0.443 294 T N -3.224 111.325 114.554 -0.008 0.000 2.847 294 T HA 0.125 4.474 4.350 -0.002 0.000 0.279 294 T C 1.048 175.739 174.700 -0.014 0.000 0.984 294 T CA -0.092 62.002 62.100 -0.009 0.000 0.988 294 T CB 1.295 70.159 68.868 -0.007 0.000 1.040 294 T HN 0.690 nan 8.240 nan 0.000 0.528 295 S N -0.125 115.566 115.700 -0.014 0.000 2.481 295 S HA 0.086 4.555 4.470 -0.002 0.000 0.231 295 S C 2.148 176.735 174.600 -0.021 0.000 0.996 295 S CA 0.399 58.588 58.200 -0.019 0.000 0.942 295 S CB -0.928 62.263 63.200 -0.016 0.000 0.768 295 S HN 1.019 nan 8.310 nan 0.000 0.520 296 G N 1.184 109.974 108.800 -0.017 0.000 2.484 296 G HA2 0.019 3.978 3.960 -0.002 0.000 0.218 296 G HA3 0.019 3.978 3.960 -0.002 0.000 0.218 296 G C 1.284 176.171 174.900 -0.021 0.000 1.130 296 G CA 0.297 45.387 45.100 -0.017 0.000 0.784 296 G HN 0.633 nan 8.290 nan 0.000 0.543 297 E N -0.621 119.566 120.200 -0.023 0.000 2.389 297 E HA 0.469 4.818 4.350 -0.002 0.000 0.199 297 E C 0.613 177.190 176.600 -0.038 0.000 0.978 297 E CA 0.230 56.614 56.400 -0.026 0.000 0.912 297 E CB 0.784 30.472 29.700 -0.019 0.000 0.907 297 E HN 0.321 nan 8.360 nan 0.000 0.494 298 A N 0.791 123.586 122.820 -0.042 0.000 2.547 298 A HA 0.785 5.104 4.320 -0.002 0.000 0.297 298 A C -1.480 176.071 177.584 -0.056 0.000 1.056 298 A CA -0.400 51.605 52.037 -0.053 0.000 0.688 298 A CB 1.647 20.622 19.000 -0.041 0.000 1.282 298 A HN 0.078 nan 8.150 nan 0.000 0.400 299 A N 0.899 123.674 122.820 -0.076 0.000 2.498 299 A HA 0.750 5.069 4.320 -0.002 0.000 0.298 299 A C -0.358 177.179 177.584 -0.079 0.000 1.075 299 A CA -0.564 51.430 52.037 -0.072 0.000 0.714 299 A CB 1.086 20.035 19.000 -0.085 0.000 1.299 299 A HN 1.089 nan 8.150 nan 0.000 0.407 300 Q N 0.970 120.737 119.800 -0.056 0.000 2.300 300 Q HA 0.166 4.505 4.340 -0.002 0.000 0.280 300 Q C -0.102 175.853 176.000 -0.075 0.000 1.033 300 Q CA 0.445 56.218 55.803 -0.051 0.000 0.903 300 Q CB 0.420 29.145 28.738 -0.022 0.000 1.195 300 Q HN 0.557 nan 8.270 nan 0.000 0.386 301 K N 5.205 125.549 120.400 -0.095 0.000 2.205 301 K HA 0.387 4.706 4.320 -0.002 0.000 0.279 301 K C -2.304 174.249 176.600 -0.077 0.000 1.027 301 K CA -1.844 54.360 56.287 -0.138 0.000 0.932 301 K CB 0.813 33.190 32.500 -0.206 0.000 1.032 301 K HN 0.475 nan 8.250 nan 0.000 0.466 302 P HA 0.120 nan 4.420 nan 0.000 0.290 302 P C -0.754 176.512 177.300 -0.056 0.000 1.275 302 P CA -0.601 62.442 63.100 -0.094 0.000 0.841 302 P CB 1.258 32.941 31.700 -0.028 0.000 1.042 303 V N 4.424 124.249 119.914 -0.149 0.000 2.715 303 V HA 0.105 4.224 4.120 -0.002 0.000 0.299 303 V C -1.888 174.289 176.094 0.138 0.000 1.054 303 V CA -1.217 61.025 62.300 -0.097 0.000 1.077 303 V CB -0.115 31.491 31.823 -0.362 0.000 0.972 303 V HN 0.579 nan 8.190 nan 0.000 0.484 304 P HA 0.072 nan 4.420 nan 0.000 0.265 304 P C -0.543 176.954 177.300 0.329 0.000 1.193 304 P CA -0.282 62.955 63.100 0.229 0.000 0.765 304 P CB 0.378 32.169 31.700 0.152 0.000 0.823 305 L N 4.946 126.309 121.223 0.233 0.000 2.334 305 L HA 0.360 4.699 4.340 -0.002 0.000 0.286 305 L C 0.069 176.893 176.870 -0.076 0.000 1.108 305 L CA 0.595 55.442 54.840 0.011 0.000 0.875 305 L CB -0.782 41.287 42.059 0.016 0.000 1.246 305 L HN 0.442 nan 8.230 nan 0.000 0.439 306 T N 1.443 115.911 114.554 -0.143 0.000 2.906 306 T HA 0.581 4.930 4.350 -0.002 0.000 0.295 306 T C -2.245 172.266 174.700 -0.315 0.000 1.075 306 T CA -1.731 60.272 62.100 -0.162 0.000 1.005 306 T CB 1.739 70.556 68.868 -0.085 0.000 1.136 306 T HN 0.180 nan 8.240 nan 0.000 0.498 307 P HA 0.054 nan 4.420 nan 0.000 0.217 307 P C 1.802 178.755 177.300 -0.580 0.000 1.150 307 P CA 1.284 63.843 63.100 -0.902 0.000 0.832 307 P CB -0.346 30.691 31.700 -1.105 0.000 0.787 308 G N -0.789 107.824 108.800 -0.311 0.000 2.418 308 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.217 308 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.217 308 G C 1.025 175.881 174.900 -0.073 0.000 1.158 308 G CA 0.474 45.480 45.100 -0.155 0.000 0.771 308 G HN 0.270 nan 8.290 nan 0.000 0.545 312 E N 0.513 120.724 120.200 0.018 0.000 2.072 312 E HA -0.089 4.260 4.350 -0.002 0.000 0.191 312 E C 1.731 178.340 176.600 0.016 0.000 0.985 312 E CA 1.449 57.858 56.400 0.015 0.000 0.801 312 E CB -0.139 29.573 29.700 0.019 0.000 0.750 312 E HN 0.659 nan 8.360 nan 0.000 0.452 313 L N -0.218 121.027 121.223 0.037 0.000 2.044 313 L HA -0.018 4.321 4.340 -0.002 0.000 0.205 313 L C 2.660 179.539 176.870 0.015 0.000 1.075 313 L CA 1.091 55.951 54.840 0.033 0.000 0.747 313 L CB -0.660 41.437 42.059 0.063 0.000 0.903 313 L HN 0.283 nan 8.230 nan 0.000 0.435 314 G N -0.139 108.635 108.800 -0.042 0.000 2.442 314 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.219 314 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.219 314 G C 1.356 176.166 174.900 -0.151 0.000 1.141 314 G CA 0.800 45.792 45.100 -0.179 0.000 0.763 314 G HN 0.293 nan 8.290 nan 0.000 0.554 315 N N 0.399 119.040 118.700 -0.099 0.000 2.289 315 N HA -0.019 4.720 4.740 -0.002 0.000 0.184 315 N C 1.520 177.047 175.510 0.028 0.000 1.016 315 N CA 0.318 53.350 53.050 -0.029 0.000 0.872 315 N CB -0.101 38.381 38.487 -0.008 0.000 0.973 315 N HN 0.391 nan 8.380 nan 0.000 0.433 320 Q N 1.444 121.294 119.800 0.083 0.000 2.337 320 Q HA 0.429 4.768 4.340 -0.002 0.000 0.270 320 Q C -2.533 173.515 176.000 0.080 0.000 1.002 320 Q CA -1.262 54.584 55.803 0.071 0.000 0.888 320 Q CB 0.833 29.614 28.738 0.072 0.000 1.222 320 Q HN 0.038 nan 8.270 nan 0.000 0.400 321 P HA -0.106 nan 4.420 nan 0.000 0.266 321 P C -1.379 176.032 177.300 0.184 0.000 1.195 321 P CA 0.113 63.286 63.100 0.121 0.000 0.768 321 P CB 0.131 31.882 31.700 0.085 0.000 0.838 322 Y N 2.484 122.865 120.300 0.135 0.000 2.442 322 Y HA 0.404 4.953 4.550 -0.002 0.000 0.330 322 Y C 0.675 176.681 175.900 0.177 0.000 1.129 322 Y CA 0.724 58.938 58.100 0.192 0.000 1.365 322 Y CB 0.200 38.865 38.460 0.342 0.000 1.233 322 Y HN 0.445 nan 8.280 nan 0.000 0.529 323 G N 7.171 115.843 108.800 -0.214 0.000 2.702 323 G HA2 0.098 4.057 3.960 -0.002 0.000 0.295 323 G HA3 0.098 4.057 3.960 -0.002 0.000 0.295 323 G C -1.550 173.162 174.900 -0.313 0.000 1.446 323 G CA -0.749 44.288 45.100 -0.105 0.000 0.983 323 G HN 0.871 nan 8.290 nan 0.000 0.520 324 W N 3.340 124.433 121.300 -0.345 0.000 2.417 324 W HA 0.287 4.946 4.660 -0.003 0.000 0.332 324 W C 1.020 177.479 176.519 -0.100 0.000 1.413 324 W CA 1.268 58.516 57.345 -0.161 0.000 1.299 324 W CB 0.444 29.895 29.460 -0.015 0.000 1.304 324 W HN 1.264 nan 8.180 nan 0.000 0.565 325 G N 4.340 112.731 108.800 -0.682 0.000 2.296 325 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.282 325 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.282 325 G C 0.929 175.677 174.900 -0.253 0.000 1.014 325 G CA 0.767 45.562 45.100 -0.510 0.000 0.812 325 G HN 1.971 nan 8.290 nan 0.000 0.508 326 G N -2.117 106.552 108.800 -0.219 0.000 2.143 326 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.248 326 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.248 326 G C 0.514 175.422 174.900 0.013 0.000 0.991 326 G CA 0.518 45.553 45.100 -0.107 0.000 0.689 326 G HN 1.661 nan 8.290 nan 0.000 0.522 327 L N -0.577 120.654 121.223 0.014 0.000 2.543 327 L HA 0.372 4.711 4.340 -0.002 0.000 0.285 327 L C 1.497 178.459 176.870 0.153 0.000 1.236 327 L CA 1.267 56.123 54.840 0.026 0.000 0.871 327 L CB -0.280 41.793 42.059 0.023 0.000 1.121 327 L HN 0.595 nan 8.230 nan 0.000 0.501 328 Y N 1.714 122.091 120.300 0.128 0.000 4.798 328 Y HA -0.333 4.216 4.550 -0.002 0.000 0.237 328 Y C 1.173 177.158 175.900 0.142 0.000 1.017 328 Y CA 0.936 59.116 58.100 0.132 0.000 2.010 328 Y CB -2.225 36.303 38.460 0.113 0.000 1.582 328 Y HN 0.838 nan 8.280 nan 0.000 0.621 329 E N -1.711 118.662 120.200 0.289 0.000 2.971 329 E HA -0.254 4.095 4.350 -0.002 0.000 0.278 329 E C 0.230 176.975 176.600 0.243 0.000 1.009 329 E CA 0.919 57.531 56.400 0.352 0.000 0.862 329 E CB -0.837 29.043 29.700 0.300 0.000 1.436 329 E HN 0.567 nan 8.360 nan 0.000 0.434 330 D N -0.081 120.438 120.400 0.199 0.000 2.403 330 D HA 0.377 5.016 4.640 -0.002 0.000 0.278 330 D C 0.774 177.118 176.300 0.074 0.000 1.230 330 D CA -0.033 54.036 54.000 0.115 0.000 1.062 330 D CB 0.545 41.411 40.800 0.110 0.000 1.119 330 D HN 0.016 nan 8.370 nan 0.000 0.557 331 R N -0.419 120.072 120.500 -0.016 0.000 2.808 331 R HA 0.369 4.708 4.340 -0.002 0.000 0.272 331 R C -0.915 175.231 176.300 -0.257 0.000 0.995 331 R CA -0.754 55.289 56.100 -0.095 0.000 0.917 331 R CB 1.647 31.935 30.300 -0.019 0.000 1.217 331 R HN 0.473 nan 8.270 nan 0.000 0.471 332 D N -0.795 119.422 120.400 -0.306 0.000 2.666 332 D HA 0.143 4.782 4.640 -0.002 0.000 0.252 332 D C 1.299 177.561 176.300 -0.064 0.000 1.143 332 D CA -0.723 53.038 54.000 -0.398 0.000 1.096 332 D CB -0.229 40.295 40.800 -0.460 0.000 1.260 332 D HN 0.597 nan 8.370 nan 0.000 0.633 333 C N -0.540 118.844 119.300 0.140 0.000 2.432 333 C HA -0.078 4.380 4.460 -0.002 0.000 0.277 333 C C 2.490 177.481 174.990 0.002 0.000 1.249 333 C CA 1.410 60.510 59.018 0.137 0.000 1.725 333 C CB -1.677 26.201 27.740 0.229 0.000 2.028 333 C HN 0.627 nan 8.230 nan 0.000 0.477 334 S N 2.375 118.058 115.700 -0.028 0.000 2.425 334 S HA -0.079 4.390 4.470 -0.002 0.000 0.225 334 S C 1.854 176.377 174.600 -0.128 0.000 1.024 334 S CA 1.298 59.455 58.200 -0.073 0.000 0.951 334 S CB -0.975 62.174 63.200 -0.085 0.000 0.796 334 S HN 0.923 nan 8.310 nan 0.000 0.498 335 S N 1.652 117.248 115.700 -0.173 0.000 2.428 335 S HA -0.089 4.380 4.470 -0.002 0.000 0.230 335 S C 1.795 176.327 174.600 -0.114 0.000 1.014 335 S CA 1.281 59.347 58.200 -0.222 0.000 0.957 335 S CB -1.364 61.656 63.200 -0.302 0.000 0.784 335 S HN 0.489 nan 8.310 nan 0.000 0.499 336 T N 3.289 117.808 114.554 -0.058 0.000 2.652 336 T HA 0.020 4.369 4.350 -0.002 0.000 0.267 336 T C 1.688 176.432 174.700 0.072 0.000 1.039 336 T CA 1.774 63.883 62.100 0.014 0.000 1.153 336 T CB -0.534 68.313 68.868 -0.036 0.000 0.863 336 T HN 0.358 nan 8.240 nan 0.000 0.428 337 L N 0.307 121.569 121.223 0.065 0.000 2.072 337 L HA 0.002 4.341 4.340 -0.002 0.000 0.205 337 L C 2.846 179.845 176.870 0.214 0.000 1.079 337 L CA 1.242 56.190 54.840 0.180 0.000 0.752 337 L CB -0.553 41.606 42.059 0.167 0.000 0.906 337 L HN 0.174 nan 8.230 nan 0.000 0.436 338 R N 0.485 121.005 120.500 0.033 0.000 2.083 338 R HA -0.193 4.146 4.340 -0.002 0.000 0.237 338 R C 1.835 178.154 176.300 0.031 0.000 1.137 338 R CA 2.097 58.166 56.100 -0.051 0.000 0.951 338 R CB -0.152 29.963 30.300 -0.307 0.000 0.851 338 R HN 0.275 nan 8.270 nan 0.000 0.434 339 D N 0.541 120.950 120.400 0.015 0.000 2.144 339 D HA -0.143 4.496 4.640 -0.002 0.000 0.200 339 D C 1.829 178.199 176.300 0.116 0.000 0.978 339 D CA 0.713 54.764 54.000 0.085 0.000 0.833 339 D CB -0.194 40.693 40.800 0.146 0.000 0.961 339 D HN 0.184 nan 8.370 nan 0.000 0.470 340 L N -0.357 120.938 121.223 0.119 0.000 2.083 340 L HA -0.108 4.231 4.340 -0.002 0.000 0.209 340 L C 1.719 178.627 176.870 0.062 0.000 1.083 340 L CA 1.558 56.439 54.840 0.067 0.000 0.752 340 L CB -0.523 41.540 42.059 0.006 0.000 0.899 340 L HN -0.096 nan 8.230 nan 0.000 0.433 341 F N -1.249 118.834 119.950 0.221 0.000 2.664 341 F HA -0.004 4.521 4.527 -0.002 0.000 0.296 341 F C 2.300 178.238 175.800 0.229 0.000 1.125 341 F CA 0.924 59.102 58.000 0.297 0.000 1.444 341 F CB -0.795 38.316 39.000 0.184 0.000 1.114 341 F HN -0.036 nan 8.300 nan 0.000 0.576 342 T N 1.076 115.766 114.554 0.227 0.000 2.684 342 T HA -0.137 4.212 4.350 -0.002 0.000 0.267 342 T C -0.515 173.980 174.700 -0.342 0.000 1.036 342 T CA 1.583 63.661 62.100 -0.036 0.000 1.148 342 T CB -1.109 67.771 68.868 0.021 0.000 0.863 342 T HN 0.065 nan 8.240 nan 0.000 0.436 343 P HA -0.008 nan 4.420 nan 0.000 0.221 343 P C 0.617 177.537 177.300 -0.634 0.000 1.145 343 P CA 0.905 63.668 63.100 -0.561 0.000 0.795 343 P CB -0.206 31.079 31.700 -0.692 0.000 0.775 344 F N -1.948 117.953 119.950 -0.081 0.000 2.765 344 F HA 0.352 4.879 4.527 -0.001 0.000 0.302 344 F C 1.814 177.607 175.800 -0.011 0.000 1.111 344 F CA 0.575 58.569 58.000 -0.010 0.000 1.359 344 F CB -0.830 38.223 39.000 0.087 0.000 1.097 344 F HN -0.055 nan 8.300 nan 0.000 0.577 345 G N 0.798 109.592 108.800 -0.010 0.000 2.143 345 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.248 345 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.248 345 G C -0.231 174.847 174.900 0.296 0.000 0.991 345 G CA -0.347 44.741 45.100 -0.021 0.000 0.689 345 G HN 0.160 nan 8.290 nan 0.000 0.522 346 L N 0.683 122.136 121.223 0.384 0.000 2.259 346 L HA 0.421 4.760 4.340 -0.002 0.000 0.288 346 L C 0.690 177.854 176.870 0.490 0.000 1.051 346 L CA -0.983 54.080 54.840 0.371 0.000 0.824 346 L CB 0.634 42.820 42.059 0.212 0.000 1.206 346 L HN 0.313 nan 8.230 nan 0.000 0.429 347 W N 6.647 128.145 121.300 0.330 0.000 2.303 347 W HA 0.340 4.999 4.660 -0.002 0.000 0.318 347 W C -1.400 175.130 176.519 0.018 0.000 1.362 347 W CA -0.449 56.987 57.345 0.150 0.000 1.234 347 W CB 0.721 30.132 29.460 -0.081 0.000 1.248 347 W HN 0.343 nan 8.180 nan 0.000 0.546 348 L N 9.176 130.113 121.223 -0.478 0.000 2.362 348 L HA 0.406 4.745 4.340 -0.002 0.000 0.271 348 L C -1.605 174.847 176.870 -0.697 0.000 1.002 348 L CA -2.272 52.323 54.840 -0.408 0.000 0.818 348 L CB 2.317 44.229 42.059 -0.246 0.000 1.298 348 L HN 0.271 nan 8.230 nan 0.000 0.420 349 P HA 0.078 nan 4.420 nan 0.000 0.274 349 P C -0.113 177.025 177.300 -0.270 0.000 1.260 349 P CA -0.423 62.563 63.100 -0.190 0.000 0.793 349 P CB 1.035 32.720 31.700 -0.024 0.000 1.048 350 R N 0.828 121.213 120.500 -0.192 0.000 2.093 350 R HA -0.021 4.317 4.340 -0.002 0.000 0.224 350 R C 0.711 176.909 176.300 -0.170 0.000 1.101 350 R CA 1.075 57.030 56.100 -0.242 0.000 0.979 350 R CB -1.093 29.144 30.300 -0.105 0.000 0.877 350 R HN 0.536 nan 8.270 nan 0.000 0.441 351 N N -0.815 117.823 118.700 -0.103 0.000 2.498 351 N HA 0.030 4.768 4.740 -0.002 0.000 0.287 351 N C 0.735 176.207 175.510 -0.064 0.000 1.097 351 N CA 0.449 53.456 53.050 -0.072 0.000 0.973 351 N CB 1.526 39.992 38.487 -0.034 0.000 1.153 351 N HN 0.154 nan 8.380 nan 0.000 0.472 352 S N 2.620 118.319 115.700 -0.002 0.000 2.365 352 S HA -0.253 4.215 4.470 -0.002 0.000 0.225 352 S C 1.875 176.414 174.600 -0.102 0.000 1.039 352 S CA 1.174 59.401 58.200 0.045 0.000 1.033 352 S CB -0.901 62.432 63.200 0.221 0.000 0.887 352 S HN 0.662 nan 8.310 nan 0.000 0.447 353 A N 1.654 124.435 122.820 -0.065 0.000 1.933 353 A HA 0.025 4.343 4.320 -0.002 0.000 0.218 353 A C 2.456 179.783 177.584 -0.429 0.000 1.175 353 A CA 1.778 53.600 52.037 -0.357 0.000 0.628 353 A CB -1.126 17.857 19.000 -0.029 0.000 0.814 353 A HN 0.575 nan 8.150 nan 0.000 0.444 354 S N -0.158 115.405 115.700 -0.228 0.000 2.383 354 S HA -0.191 4.278 4.470 -0.002 0.000 0.227 354 S C 2.055 176.532 174.600 -0.205 0.000 1.026 354 S CA 1.472 59.557 58.200 -0.191 0.000 0.981 354 S CB -0.322 62.816 63.200 -0.102 0.000 0.818 354 S HN 0.713 nan 8.310 nan 0.000 0.472 355 Q N 0.919 120.599 119.800 -0.200 0.000 2.124 355 Q HA -0.006 4.332 4.340 -0.002 0.000 0.202 355 Q C 2.467 178.350 176.000 -0.194 0.000 0.977 355 Q CA 1.258 56.960 55.803 -0.169 0.000 0.850 355 Q CB -0.391 28.269 28.738 -0.130 0.000 0.901 355 Q HN 0.604 nan 8.270 nan 0.000 0.429 356 A N 1.244 123.861 122.820 -0.338 0.000 2.024 356 A HA -0.170 4.148 4.320 -0.002 0.000 0.220 356 A C 1.777 179.226 177.584 -0.226 0.000 1.164 356 A CA 1.199 53.031 52.037 -0.341 0.000 0.643 356 A CB -0.088 18.353 19.000 -0.932 0.000 0.806 356 A HN 0.061 nan 8.150 nan 0.000 0.451 357 K N -0.393 119.834 120.400 -0.289 0.000 2.400 357 K HA 0.249 4.568 4.320 -0.002 0.000 0.194 357 K C 1.828 178.356 176.600 -0.120 0.000 1.033 357 K CA 0.915 57.061 56.287 -0.235 0.000 1.021 357 K CB -0.404 31.946 32.500 -0.250 0.000 0.808 357 K HN 0.431 nan 8.250 nan 0.000 0.505 358 A N 1.169 123.932 122.820 -0.094 0.000 2.067 358 A HA 0.148 4.467 4.320 -0.002 0.000 0.217 358 A C 1.420 178.984 177.584 -0.033 0.000 1.156 358 A CA 1.220 53.223 52.037 -0.056 0.000 0.683 358 A CB -0.180 18.788 19.000 -0.054 0.000 0.808 358 A HN 0.300 nan 8.150 nan 0.000 0.455 359 G N -0.953 107.833 108.800 -0.022 0.000 3.008 359 G HA2 0.460 4.419 3.960 -0.002 0.000 0.181 359 G HA3 0.460 4.419 3.960 -0.002 0.000 0.181 359 G C -0.261 174.659 174.900 0.032 0.000 1.309 359 G CA -0.827 44.270 45.100 -0.004 0.000 1.009 359 G HN 0.347 nan 8.290 nan 0.000 0.584 360 R N -0.394 120.129 120.500 0.038 0.000 2.248 360 R HA 0.291 4.630 4.340 -0.002 0.000 0.328 360 R C -1.186 175.171 176.300 0.095 0.000 1.067 360 R CA -0.461 55.675 56.100 0.060 0.000 0.924 360 R CB 0.067 30.389 30.300 0.037 0.000 1.013 360 R HN 0.468 nan 8.270 nan 0.000 0.454 361 Y N 3.994 124.284 120.300 -0.017 0.000 2.309 361 Y HA 0.298 4.846 4.550 -0.002 0.000 0.327 361 Y C -0.719 175.182 175.900 0.002 0.000 1.172 361 Y CA -0.080 58.014 58.100 -0.010 0.000 1.280 361 Y CB 1.233 39.684 38.460 -0.015 0.000 1.234 361 Y HN 0.282 nan 8.280 nan 0.000 0.512 362 V N 5.830 125.458 119.914 -0.476 0.000 2.447 362 V HA 0.146 4.265 4.120 -0.002 0.000 0.292 362 V C -0.905 174.849 176.094 -0.566 0.000 1.021 362 V CA -1.136 60.962 62.300 -0.335 0.000 0.850 362 V CB 1.458 33.158 31.823 -0.205 0.000 1.005 362 V HN 0.764 nan 8.190 nan 0.000 0.426 363 D N 4.454 124.677 120.400 -0.294 0.000 2.351 363 D HA 0.333 4.972 4.640 -0.002 0.000 0.251 363 D C 0.775 177.022 176.300 -0.089 0.000 1.137 363 D CA -0.043 53.883 54.000 -0.123 0.000 0.879 363 D CB 0.965 41.853 40.800 0.147 0.000 1.181 363 D HN 0.620 nan 8.370 nan 0.000 0.448 364 I N 0.674 121.202 120.570 -0.070 0.000 4.160 364 I HA 0.395 4.564 4.170 -0.002 0.000 0.325 364 I C 1.320 177.424 176.117 -0.021 0.000 1.455 364 I CA -0.572 60.696 61.300 -0.052 0.000 1.142 364 I CB 0.360 38.310 38.000 -0.083 0.000 1.262 364 I HN 0.323 nan 8.210 nan 0.000 0.483 365 A N 1.984 124.812 122.820 0.013 0.000 1.940 365 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 365 A C 2.292 179.876 177.584 -0.001 0.000 1.176 365 A CA 1.921 53.966 52.037 0.013 0.000 0.631 365 A CB -0.356 18.675 19.000 0.052 0.000 0.814 365 A HN 0.342 nan 8.150 nan 0.000 0.446 366 K N -1.014 119.389 120.400 0.005 0.000 2.404 366 K HA 0.363 4.682 4.320 -0.002 0.000 0.194 366 K C 0.401 176.996 176.600 -0.007 0.000 1.023 366 K CA -0.146 56.141 56.287 0.001 0.000 1.094 366 K CB -0.519 31.986 32.500 0.008 0.000 0.841 366 K HN 0.584 nan 8.250 nan 0.000 0.523 367 L N 1.918 123.133 121.223 -0.013 0.000 2.439 367 L HA 0.180 4.519 4.340 -0.002 0.000 0.269 367 L C 0.196 177.055 176.870 -0.019 0.000 1.179 367 L CA -0.546 54.284 54.840 -0.017 0.000 0.828 367 L CB 0.247 42.292 42.059 -0.023 0.000 1.106 367 L HN 0.156 nan 8.230 nan 0.000 0.467 368 D N 1.074 121.465 120.400 -0.016 0.000 2.443 368 D HA 0.023 4.662 4.640 -0.002 0.000 0.234 368 D C 0.834 177.123 176.300 -0.020 0.000 1.172 368 D CA 0.492 54.482 54.000 -0.016 0.000 0.878 368 D CB 0.983 41.775 40.800 -0.012 0.000 1.204 368 D HN 0.634 nan 8.370 nan 0.000 0.453 369 A N 2.648 125.456 122.820 -0.020 0.000 1.883 369 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 369 A C 1.705 179.278 177.584 -0.018 0.000 1.186 369 A CA 2.069 54.093 52.037 -0.022 0.000 0.624 369 A CB -0.482 18.506 19.000 -0.020 0.000 0.822 369 A HN 0.738 nan 8.150 nan 0.000 0.444 370 D N -0.229 120.164 120.400 -0.012 0.000 2.178 370 D HA -0.157 4.481 4.640 -0.002 0.000 0.202 370 D C 0.897 177.191 176.300 -0.010 0.000 0.974 370 D CA 1.435 55.431 54.000 -0.006 0.000 0.841 370 D CB -0.718 40.081 40.800 -0.001 0.000 0.953 370 D HN 0.361 nan 8.370 nan 0.000 0.478 371 D N 0.688 121.079 120.400 -0.014 0.000 2.178 371 D HA -0.072 4.567 4.640 -0.002 0.000 0.202 371 D C 1.966 178.249 176.300 -0.028 0.000 0.974 371 D CA 0.809 54.799 54.000 -0.017 0.000 0.841 371 D CB -0.054 40.736 40.800 -0.016 0.000 0.953 371 D HN 0.317 nan 8.370 nan 0.000 0.478 372 K N 0.355 120.735 120.400 -0.034 0.000 2.026 372 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 372 K C 2.034 178.598 176.600 -0.059 0.000 1.048 372 K CA 1.200 57.458 56.287 -0.050 0.000 0.929 372 K CB -0.017 32.452 32.500 -0.051 0.000 0.713 372 K HN 0.001 nan 8.250 nan 0.000 0.439 373 E N 0.921 121.095 120.200 -0.042 0.000 2.085 373 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 373 E C 1.726 178.306 176.600 -0.033 0.000 0.994 373 E CA 1.575 57.954 56.400 -0.035 0.000 0.801 373 E CB -0.158 29.540 29.700 -0.004 0.000 0.743 373 E HN 0.300 nan 8.360 nan 0.000 0.453 374 A N 0.563 123.370 122.820 -0.021 0.000 1.908 374 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 374 A C 2.280 179.844 177.584 -0.033 0.000 1.181 374 A CA 1.901 53.929 52.037 -0.015 0.000 0.627 374 A CB -0.631 18.365 19.000 -0.007 0.000 0.818 374 A HN 0.249 nan 8.150 nan 0.000 0.445 375 R N -0.153 120.317 120.500 -0.051 0.000 2.092 375 R HA 0.021 4.360 4.340 -0.002 0.000 0.231 375 R C 1.817 178.051 176.300 -0.109 0.000 1.119 375 R CA 1.529 57.589 56.100 -0.067 0.000 0.970 375 R CB -0.556 29.703 30.300 -0.069 0.000 0.864 375 R HN 0.554 nan 8.270 nan 0.000 0.440 376 I N -0.459 120.018 120.570 -0.154 0.000 2.226 376 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 376 I C 2.010 177.943 176.117 -0.307 0.000 1.100 376 I CA 1.062 62.185 61.300 -0.295 0.000 1.374 376 I CB -0.193 37.604 38.000 -0.339 0.000 1.057 376 I HN 0.020 nan 8.210 nan 0.000 0.413 377 V N 0.838 120.674 119.914 -0.131 0.000 2.343 377 V HA -0.290 3.829 4.120 -0.002 0.000 0.247 377 V C 2.602 178.711 176.094 0.026 0.000 1.051 377 V CA 2.079 64.385 62.300 0.009 0.000 1.036 377 V CB -0.828 31.029 31.823 0.056 0.000 0.654 377 V HN 0.505 nan 8.190 nan 0.000 0.451 378 A N -0.956 121.859 122.820 -0.009 0.000 1.929 378 A HA -0.123 4.195 4.320 -0.002 0.000 0.216 378 A C 2.094 179.681 177.584 0.005 0.000 1.176 378 A CA 1.557 53.598 52.037 0.007 0.000 0.628 378 A CB -0.179 18.819 19.000 -0.003 0.000 0.816 378 A HN 0.627 nan 8.150 nan 0.000 0.444 379 E N -0.886 119.295 120.200 -0.031 0.000 2.485 379 E HA 0.161 4.510 4.350 -0.002 0.000 0.213 379 E C 0.956 177.540 176.600 -0.026 0.000 0.923 379 E CA 0.005 56.389 56.400 -0.026 0.000 1.054 379 E CB 0.352 30.023 29.700 -0.047 0.000 1.077 379 E HN 0.476 nan 8.360 nan 0.000 0.509 380 G N 1.475 110.222 108.800 -0.087 0.000 2.441 380 G HA2 0.244 4.203 3.960 -0.002 0.000 0.243 380 G HA3 0.244 4.203 3.960 -0.002 0.000 0.243 380 G C -0.140 174.891 174.900 0.219 0.000 1.281 380 G CA -0.261 44.787 45.100 -0.086 0.000 0.854 380 G HN -0.052 nan 8.290 nan 0.000 0.560 381 V N 5.156 125.225 119.914 0.260 0.000 2.328 381 V HA 0.218 4.337 4.120 -0.002 0.000 0.278 381 V C -1.911 174.370 176.094 0.312 0.000 1.021 381 V CA -1.472 60.979 62.300 0.251 0.000 0.838 381 V CB 1.614 33.530 31.823 0.155 0.000 0.999 381 V HN 0.577 nan 8.190 nan 0.000 0.447 382 P HA 0.177 nan 4.420 nan 0.000 0.262 382 P C -0.198 177.271 177.300 0.280 0.000 1.182 382 P CA 0.469 63.611 63.100 0.070 0.000 0.761 382 P CB 0.047 31.797 31.700 0.082 0.000 0.795 386 L N 3.212 124.479 121.223 0.073 0.000 2.307 386 L HA 0.671 5.010 4.340 -0.002 0.000 0.282 386 L C -0.454 176.452 176.870 0.060 0.000 1.051 386 L CA -1.032 53.850 54.840 0.071 0.000 0.804 386 L CB 1.022 43.111 42.059 0.050 0.000 1.197 386 L HN 0.431 nan 8.230 nan 0.000 0.431 387 L N 2.065 123.319 121.223 0.051 0.000 2.296 387 L HA 0.443 4.782 4.340 -0.002 0.000 0.286 387 L C -1.099 175.843 176.870 0.119 0.000 1.023 387 L CA -0.293 54.570 54.840 0.039 0.000 0.812 387 L CB 1.636 43.674 42.059 -0.036 0.000 1.223 387 L HN 0.583 nan 8.230 nan 0.000 0.421 388 W N 6.308 127.584 121.300 -0.040 0.000 2.656 388 W HA 0.692 5.351 4.660 -0.001 0.000 0.327 388 W C -1.511 175.022 176.519 0.024 0.000 1.041 388 W CA -0.897 56.447 57.345 -0.000 0.000 1.229 388 W CB 1.423 30.913 29.460 0.049 0.000 1.397 388 W HN 0.323 nan 8.180 nan 0.000 0.479 389 L N 2.577 123.395 121.223 -0.675 0.000 2.309 389 L HA 0.742 5.081 4.340 -0.002 0.000 0.261 389 L C 0.150 176.392 176.870 -1.045 0.000 1.021 389 L CA -1.513 52.831 54.840 -0.827 0.000 0.823 389 L CB 1.198 43.065 42.059 -0.319 0.000 1.366 389 L HN 0.031 nan 8.230 nan 0.000 0.423 390 R N 0.569 120.612 120.500 -0.761 0.000 2.458 390 R HA 0.395 4.734 4.340 -0.002 0.000 0.303 390 R C 1.119 177.384 176.300 -0.059 0.000 1.013 390 R CA 0.703 56.604 56.100 -0.332 0.000 1.026 390 R CB -0.572 29.625 30.300 -0.171 0.000 0.948 390 R HN 1.267 nan 8.270 nan 0.000 0.417 391 G N 0.842 109.727 108.800 0.140 0.000 2.176 391 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.253 391 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.253 391 G C -0.081 175.012 174.900 0.323 0.000 0.979 391 G CA 0.606 45.844 45.100 0.229 0.000 0.641 391 G HN 0.914 nan 8.290 nan 0.000 0.530 392 H N -0.956 118.192 119.070 0.130 0.000 3.038 392 H HA 0.762 5.316 4.556 -0.003 0.000 0.362 392 H C -1.149 174.292 175.328 0.188 0.000 1.167 392 H CA -0.333 55.809 56.048 0.157 0.000 1.197 392 H CB 1.576 31.398 29.762 0.099 0.000 1.840 392 H HN 0.471 nan 8.280 nan 0.000 0.540 393 I N 3.160 123.551 120.570 -0.299 0.000 2.769 393 I HA 0.611 4.780 4.170 -0.002 0.000 0.298 393 I C -1.081 174.822 176.117 -0.357 0.000 1.128 393 I CA -0.306 60.909 61.300 -0.143 0.000 1.031 393 I CB 2.061 40.117 38.000 0.093 0.000 1.235 393 I HN 0.844 nan 8.210 nan 0.000 0.423 394 T N 3.975 118.416 114.554 -0.188 0.000 2.864 394 T HA 0.567 4.916 4.350 -0.002 0.000 0.299 394 T C -1.438 173.250 174.700 -0.019 0.000 1.166 394 T CA -0.746 61.256 62.100 -0.162 0.000 1.007 394 T CB 1.643 70.322 68.868 -0.314 0.000 1.219 394 T HN 0.487 nan 8.240 nan 0.000 0.506 395 L N 2.668 123.912 121.223 0.035 0.000 2.272 395 L HA 0.584 4.923 4.340 -0.002 0.000 0.289 395 L C -0.909 175.979 176.870 0.030 0.000 1.032 395 L CA -0.912 53.983 54.840 0.092 0.000 0.810 395 L CB 0.664 42.816 42.059 0.156 0.000 1.205 395 L HN 0.802 nan 8.230 nan 0.000 0.422 396 Y N 5.196 125.445 120.300 -0.084 0.000 2.377 396 Y HA 0.303 4.853 4.550 -0.000 0.000 0.330 396 Y C 0.197 175.972 175.900 -0.207 0.000 1.108 396 Y CA -0.179 57.849 58.100 -0.120 0.000 1.308 396 Y CB 0.816 39.241 38.460 -0.058 0.000 1.216 396 Y HN 0.717 nan 8.280 nan 0.000 0.518 397 L N 5.399 126.151 121.223 -0.785 0.000 2.731 397 L HA 0.441 4.780 4.340 -0.002 0.000 0.240 397 L C 0.961 177.427 176.870 -0.673 0.000 1.120 397 L CA 0.424 54.741 54.840 -0.871 0.000 0.913 397 L CB -0.166 41.373 42.059 -0.865 0.000 1.213 397 L HN 0.990 nan 8.230 nan 0.000 0.515 398 G N 0.378 108.473 108.800 -1.173 0.000 2.373 398 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.634 398 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.634 398 G C -1.141 173.704 174.900 -0.092 0.000 1.267 398 G CA -1.002 43.763 45.100 -0.558 0.000 1.008 398 G HN -0.088 nan 8.290 nan 0.000 0.497 399 L N 0.614 121.924 121.223 0.144 0.000 2.326 399 L HA 0.587 4.926 4.340 -0.002 0.000 0.278 399 L C 0.225 177.266 176.870 0.285 0.000 1.092 399 L CA -0.622 54.357 54.840 0.233 0.000 0.810 399 L CB 1.338 43.504 42.059 0.178 0.000 1.153 399 L HN 0.762 nan 8.230 nan 0.000 0.439 400 H N 2.973 122.189 119.070 0.243 0.000 2.727 400 H HA 0.185 4.740 4.556 -0.002 0.000 0.330 400 H C -0.547 174.808 175.328 0.046 0.000 0.986 400 H CA -0.550 55.607 56.048 0.181 0.000 1.251 400 H CB 0.794 30.767 29.762 0.352 0.000 1.493 400 H HN 0.638 nan 8.280 nan 0.000 0.515 401 E N 3.745 123.702 120.200 -0.405 0.000 2.269 401 E HA -0.278 4.071 4.350 -0.002 0.000 0.223 401 E C 0.835 177.379 176.600 -0.094 0.000 1.244 401 E CA 0.844 57.070 56.400 -0.290 0.000 0.713 401 E CB -1.326 28.134 29.700 -0.400 0.000 1.178 401 E HN 1.193 nan 8.360 nan 0.000 0.370 402 G N -0.305 108.487 108.800 -0.014 0.000 2.179 402 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.260 402 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.260 402 G C 0.078 175.039 174.900 0.100 0.000 0.977 402 G CA 0.661 45.784 45.100 0.038 0.000 0.641 402 G HN 0.353 nan 8.290 nan 0.000 0.533 403 Q N -0.145 119.757 119.800 0.171 0.000 2.365 403 Q HA 0.698 5.036 4.340 -0.002 0.000 0.269 403 Q C 0.184 176.388 176.000 0.341 0.000 1.061 403 Q CA -0.333 55.626 55.803 0.259 0.000 0.816 403 Q CB 2.119 31.080 28.738 0.371 0.000 1.325 403 Q HN 0.739 nan 8.270 nan 0.000 0.446 404 A N 1.301 124.290 122.820 0.282 0.000 2.520 404 A HA 0.516 4.834 4.320 -0.002 0.000 0.245 404 A C -0.293 177.442 177.584 0.253 0.000 1.072 404 A CA 0.327 52.566 52.037 0.336 0.000 0.761 404 A CB 0.100 19.252 19.000 0.253 0.000 1.004 404 A HN 0.740 nan 8.150 nan 0.000 0.499 408 H N 2.505 121.196 119.070 -0.632 0.000 3.037 408 H HA 0.541 5.096 4.556 -0.001 0.000 0.336 408 H C -1.839 173.279 175.328 -0.351 0.000 1.323 408 H CA -1.238 54.534 56.048 -0.461 0.000 1.159 408 H CB 1.670 31.357 29.762 -0.126 0.000 1.882 408 H HN 0.608 nan 8.280 nan 0.000 0.535 412 G N 1.768 110.454 108.800 -0.190 0.000 2.694 412 G HA2 0.539 4.498 3.960 -0.002 0.000 0.290 412 G HA3 0.539 4.498 3.960 -0.002 0.000 0.290 412 G C -1.580 173.274 174.900 -0.078 0.000 1.386 412 G CA -0.717 44.238 45.100 -0.242 0.000 0.872 412 G HN 0.036 nan 8.290 nan 0.000 0.475 413 I N 0.709 121.260 120.570 -0.031 0.000 2.371 413 I HA 0.311 4.480 4.170 -0.002 0.000 0.290 413 I C 0.473 176.591 176.117 0.002 0.000 1.028 413 I CA -0.844 60.451 61.300 -0.009 0.000 1.345 413 I CB 1.183 39.186 38.000 0.004 0.000 1.407 413 I HN 0.329 nan 8.210 nan 0.000 0.501 414 R N 3.976 124.470 120.500 -0.010 0.000 2.449 414 R HA 0.310 4.649 4.340 -0.002 0.000 0.296 414 R C 0.233 176.534 176.300 0.000 0.000 1.047 414 R CA 0.077 56.168 56.100 -0.014 0.000 1.018 414 R CB 0.302 30.601 30.300 -0.002 0.000 0.962 414 R HN 0.821 nan 8.270 nan 0.000 0.428 415 T N -0.656 113.874 114.554 -0.040 0.000 2.901 415 T HA 0.558 4.907 4.350 -0.002 0.000 0.293 415 T C -0.888 173.731 174.700 -0.134 0.000 1.084 415 T CA -1.011 61.082 62.100 -0.012 0.000 1.008 415 T CB 1.584 70.454 68.868 0.003 0.000 1.170 415 T HN 0.591 nan 8.240 nan 0.000 0.509 416 H N -0.124 118.944 119.070 -0.005 0.000 2.667 416 H HA 0.721 5.276 4.556 -0.001 0.000 0.353 416 H C -0.338 174.988 175.328 -0.003 0.000 1.072 416 H CA -0.655 55.389 56.048 -0.006 0.000 1.214 416 H CB 1.575 31.330 29.762 -0.011 0.000 1.600 416 H HN 0.470 nan 8.280 nan 0.000 0.527 417 R N 1.262 121.810 120.500 0.079 0.000 2.651 417 R HA 0.441 4.780 4.340 -0.002 0.000 0.278 417 R C 0.137 176.461 176.300 0.041 0.000 1.010 417 R CA -0.430 55.701 56.100 0.051 0.000 0.896 417 R CB 2.264 32.581 30.300 0.029 0.000 1.211 417 R HN 0.938 nan 8.270 nan 0.000 0.456 418 G N 0.703 109.523 108.800 0.034 0.000 2.233 418 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.270 418 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.270 418 G C 0.831 175.750 174.900 0.032 0.000 1.011 418 G CA 1.052 46.167 45.100 0.025 0.000 0.762 418 G HN 1.291 nan 8.290 nan 0.000 0.511 419 G N -3.306 105.526 108.800 0.053 0.000 2.148 419 G HA2 0.024 3.983 3.960 -0.002 0.000 0.254 419 G HA3 0.024 3.983 3.960 -0.002 0.000 0.254 419 G C 0.227 175.181 174.900 0.090 0.000 0.981 419 G CA 0.592 45.731 45.100 0.065 0.000 0.670 419 G HN 1.719 nan 8.290 nan 0.000 0.528 420 V N 0.238 120.197 119.914 0.075 0.000 2.540 420 V HA 0.524 4.643 4.120 -0.002 0.000 0.302 420 V C 0.482 176.545 176.094 -0.052 0.000 1.035 420 V CA -1.090 61.230 62.300 0.034 0.000 0.873 420 V CB 1.961 33.783 31.823 -0.002 0.000 0.992 420 V HN 0.398 nan 8.190 nan 0.000 0.428 421 E N 2.086 122.188 120.200 -0.163 0.000 2.384 421 E HA 0.471 4.819 4.350 -0.002 0.000 0.266 421 E C 0.188 176.621 176.600 -0.278 0.000 1.012 421 E CA 0.276 56.373 56.400 -0.505 0.000 0.901 421 E CB 1.014 30.489 29.700 -0.375 0.000 0.967 421 E HN 0.928 nan 8.360 nan 0.000 0.435 422 G N 3.213 111.844 108.800 -0.281 0.000 2.949 422 G HA2 0.536 4.495 3.960 -0.002 0.000 0.285 422 G HA3 0.536 4.495 3.960 -0.002 0.000 0.285 422 G C -1.215 173.632 174.900 -0.089 0.000 1.395 422 G CA -0.687 44.336 45.100 -0.129 0.000 0.901 422 G HN 0.371 nan 8.290 nan 0.000 0.519 423 R N -0.644 119.837 120.500 -0.033 0.000 2.575 423 R HA 0.251 4.590 4.340 -0.002 0.000 0.293 423 R C -1.935 174.336 176.300 -0.048 0.000 0.983 423 R CA -0.800 55.292 56.100 -0.012 0.000 0.887 423 R CB 1.842 32.180 30.300 0.064 0.000 1.184 423 R HN 0.586 nan 8.270 nan 0.000 0.445 424 Y N 2.982 123.201 120.300 -0.135 0.000 2.477 424 Y HA 0.238 4.787 4.550 -0.001 0.000 0.349 424 Y C -0.317 175.428 175.900 -0.259 0.000 0.977 424 Y CA -0.388 57.616 58.100 -0.160 0.000 1.214 424 Y CB 0.802 39.194 38.460 -0.114 0.000 1.124 424 Y HN 0.231 nan 8.280 nan 0.000 0.521 425 V N 8.322 127.861 119.914 -0.625 0.000 2.432 425 V HA 0.083 4.202 4.120 -0.002 0.000 0.275 425 V C 0.816 176.579 176.094 -0.552 0.000 1.043 425 V CA -0.076 61.783 62.300 -0.734 0.000 0.925 425 V CB 1.242 32.475 31.823 -0.983 0.000 0.985 425 V HN 0.912 nan 8.190 nan 0.000 0.466 426 L N 3.490 124.455 121.223 -0.430 0.000 2.269 426 L HA 0.330 4.668 4.340 -0.002 0.000 0.200 426 L C 1.888 178.577 176.870 -0.301 0.000 1.069 426 L CA 0.913 55.590 54.840 -0.272 0.000 0.804 426 L CB -0.424 41.533 42.059 -0.171 0.000 0.987 426 L HN 0.960 nan 8.230 nan 0.000 0.468 427 G N 2.025 110.598 108.800 -0.378 0.000 2.249 427 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.273 427 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.273 427 G C 0.207 175.135 174.900 0.047 0.000 1.036 427 G CA 0.845 45.805 45.100 -0.235 0.000 0.824 427 G HN 0.598 nan 8.290 nan 0.000 0.504 428 R N -2.611 117.912 120.500 0.039 0.000 2.780 428 R HA 0.703 5.042 4.340 -0.002 0.000 0.280 428 R C -0.279 176.018 176.300 -0.004 0.000 1.016 428 R CA -0.552 55.586 56.100 0.064 0.000 0.854 428 R CB 0.135 30.450 30.300 0.025 0.000 1.293 428 R HN 1.277 nan 8.270 nan 0.000 0.483 429 A N 1.135 123.956 122.820 0.001 0.000 2.454 429 A HA 0.522 4.841 4.320 -0.002 0.000 0.260 429 A C 0.338 177.905 177.584 -0.029 0.000 1.106 429 A CA 0.016 52.002 52.037 -0.086 0.000 0.780 429 A CB 0.022 19.024 19.000 0.004 0.000 1.044 429 A HN 0.900 nan 8.150 nan 0.000 0.498 430 V N 0.393 120.224 119.914 -0.139 0.000 3.159 430 V HA 0.808 4.927 4.120 -0.002 0.000 0.308 430 V C -0.623 175.502 176.094 0.051 0.000 1.190 430 V CA -0.877 61.400 62.300 -0.037 0.000 1.037 430 V CB 1.613 33.349 31.823 -0.144 0.000 1.060 430 V HN 0.603 nan 8.190 nan 0.000 0.437 431 V N 2.113 122.088 119.914 0.102 0.000 2.417 431 V HA 0.833 4.952 4.120 -0.002 0.000 0.291 431 V C 0.404 176.446 176.094 -0.087 0.000 1.024 431 V CA 0.603 62.935 62.300 0.052 0.000 0.861 431 V CB 1.227 33.074 31.823 0.039 0.000 0.985 431 V HN 1.386 nan 8.190 nan 0.000 0.436 432 T N 0.713 115.125 114.554 -0.236 0.000 2.696 432 T HA 0.638 4.987 4.350 -0.002 0.000 0.291 432 T C 0.173 174.308 174.700 -0.942 0.000 1.095 432 T CA -0.086 61.709 62.100 -0.507 0.000 1.026 432 T CB 1.748 70.559 68.868 -0.095 0.000 1.390 432 T HN 0.783 nan 8.240 nan 0.000 0.513 433 S N -0.015 115.153 115.700 -0.886 0.000 2.640 433 S HA 0.274 4.743 4.470 -0.002 0.000 0.262 433 S C 1.558 176.038 174.600 -0.199 0.000 1.232 433 S CA 0.279 58.218 58.200 -0.434 0.000 0.988 433 S CB -0.136 63.050 63.200 -0.024 0.000 1.034 433 S HN 1.312 nan 8.310 nan 0.000 0.569 434 T N -2.126 112.374 114.554 -0.089 0.000 3.160 434 T HA 0.168 4.517 4.350 -0.002 0.000 0.257 434 T C 0.704 175.372 174.700 -0.053 0.000 1.147 434 T CA 0.214 62.267 62.100 -0.078 0.000 1.064 434 T CB -0.518 68.321 68.868 -0.048 0.000 0.949 434 T HN 0.637 nan 8.240 nan 0.000 0.526 435 R N 1.293 121.773 120.500 -0.033 0.000 2.738 435 R HA 0.252 4.590 4.340 -0.002 0.000 0.280 435 R C -2.105 174.185 176.300 -0.017 0.000 1.456 435 R CA -1.571 54.517 56.100 -0.019 0.000 1.612 435 R CB 1.054 31.351 30.300 -0.004 0.000 1.286 435 R HN 0.221 nan 8.270 nan 0.000 0.660 436 P HA -0.117 nan 4.420 nan 0.000 0.222 436 P C 0.990 178.261 177.300 -0.049 0.000 1.147 436 P CA 1.200 64.285 63.100 -0.024 0.000 0.790 436 P CB 0.354 32.059 31.700 0.008 0.000 0.780 437 G N -0.519 108.248 108.800 -0.054 0.000 3.371 437 G HA2 0.029 3.988 3.960 -0.002 0.000 0.248 437 G HA3 0.029 3.988 3.960 -0.002 0.000 0.248 437 G C 1.181 176.025 174.900 -0.094 0.000 1.161 437 G CA -0.217 44.827 45.100 -0.094 0.000 0.796 437 G HN 0.131 nan 8.290 nan 0.000 0.539 438 L N 1.716 122.903 121.223 -0.061 0.000 2.013 438 L HA -0.131 4.208 4.340 -0.002 0.000 0.212 438 L C 2.275 179.107 176.870 -0.063 0.000 1.073 438 L CA 2.451 57.264 54.840 -0.045 0.000 0.753 438 L CB -0.107 41.942 42.059 -0.016 0.000 0.890 438 L HN 0.375 nan 8.230 nan 0.000 0.432 439 D N -1.476 118.872 120.400 -0.085 0.000 2.355 439 D HA -0.038 4.601 4.640 -0.002 0.000 0.218 439 D C 0.603 176.806 176.300 -0.161 0.000 1.004 439 D CA 0.110 54.050 54.000 -0.100 0.000 0.880 439 D CB -0.638 40.110 40.800 -0.086 0.000 0.911 439 D HN 0.196 nan 8.370 nan 0.000 0.528 440 V N 2.419 122.204 119.914 -0.215 0.000 2.455 440 V HA 0.203 4.322 4.120 -0.002 0.000 0.273 440 V C -2.040 173.954 176.094 -0.165 0.000 1.045 440 V CA -1.426 60.684 62.300 -0.315 0.000 0.976 440 V CB 1.027 32.597 31.823 -0.423 0.000 0.993 440 V HN -0.009 nan 8.190 nan 0.000 0.475 441 P HA 0.255 nan 4.420 nan 0.000 0.268 441 P C 0.888 178.171 177.300 -0.027 0.000 1.204 441 P CA 0.899 63.966 63.100 -0.055 0.000 0.768 441 P CB 0.681 32.363 31.700 -0.030 0.000 0.842 442 G N 1.876 110.672 108.800 -0.007 0.000 2.159 442 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.256 442 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.256 442 G C 0.431 175.349 174.900 0.030 0.000 0.977 442 G CA -0.305 44.810 45.100 0.025 0.000 0.652 442 G HN 0.719 nan 8.290 nan 0.000 0.531 443 N N 1.037 119.735 118.700 -0.004 0.000 2.365 443 N HA 0.104 4.843 4.740 -0.002 0.000 0.265 443 N C 1.012 176.533 175.510 0.018 0.000 1.288 443 N CA 0.564 53.611 53.050 -0.005 0.000 0.869 443 N CB 0.472 38.938 38.487 -0.036 0.000 1.071 443 N HN 0.229 nan 8.380 nan 0.000 0.480 444 D N 2.333 122.759 120.400 0.044 0.000 2.224 444 D HA -0.067 4.572 4.640 -0.002 0.000 0.205 444 D C -0.196 176.110 176.300 0.010 0.000 0.965 444 D CA 1.041 55.073 54.000 0.053 0.000 0.852 444 D CB -0.135 40.723 40.800 0.098 0.000 0.947 444 D HN 0.611 nan 8.370 nan 0.000 0.494 445 N N 0.352 119.051 118.700 -0.002 0.000 2.415 445 N HA 0.294 5.033 4.740 -0.002 0.000 0.246 445 N C 0.744 176.242 175.510 -0.019 0.000 1.078 445 N CA -0.340 52.701 53.050 -0.016 0.000 0.942 445 N CB 1.659 40.132 38.487 -0.024 0.000 1.140 445 N HN -0.074 nan 8.380 nan 0.000 0.501 446 A N 2.188 124.997 122.820 -0.020 0.000 2.024 446 A HA -0.153 4.166 4.320 -0.002 0.000 0.220 446 A C 1.053 178.625 177.584 -0.020 0.000 1.164 446 A CA 1.281 53.306 52.037 -0.019 0.000 0.643 446 A CB 0.134 19.122 19.000 -0.019 0.000 0.806 446 A HN 0.594 nan 8.150 nan 0.000 0.451 447 D N -1.391 118.996 120.400 -0.022 0.000 2.501 447 D HA 0.383 5.022 4.640 -0.002 0.000 0.224 447 D C 1.080 177.365 176.300 -0.026 0.000 1.202 447 D CA 0.958 54.944 54.000 -0.022 0.000 0.829 447 D CB 0.239 41.025 40.800 -0.023 0.000 1.023 447 D HN 0.526 nan 8.370 nan 0.000 0.499 448 G N 1.062 109.846 108.800 -0.027 0.000 2.697 448 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.240 448 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.240 448 G C 1.044 175.923 174.900 -0.036 0.000 1.346 448 G CA -0.160 44.921 45.100 -0.031 0.000 0.887 448 G HN 0.249 nan 8.290 nan 0.000 0.569 449 L N -0.600 120.601 121.223 -0.037 0.000 2.042 449 L HA -0.117 4.221 4.340 -0.002 0.000 0.210 449 L C 3.071 179.910 176.870 -0.052 0.000 1.076 449 L CA 1.848 56.663 54.840 -0.040 0.000 0.749 449 L CB -0.750 41.295 42.059 -0.024 0.000 0.893 449 L HN 0.578 nan 8.230 nan 0.000 0.432 450 L N 0.881 122.075 121.223 -0.050 0.000 2.034 450 L HA -0.218 4.121 4.340 -0.002 0.000 0.217 450 L C 2.366 179.202 176.870 -0.056 0.000 1.077 450 L CA 2.394 57.202 54.840 -0.053 0.000 0.769 450 L CB -1.231 40.805 42.059 -0.039 0.000 0.890 450 L HN 0.209 nan 8.230 nan 0.000 0.435 451 G N -0.725 108.047 108.800 -0.048 0.000 2.462 451 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.220 451 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.220 451 G C 1.152 176.015 174.900 -0.061 0.000 1.121 451 G CA 0.476 45.547 45.100 -0.047 0.000 0.758 451 G HN 0.397 nan 8.290 nan 0.000 0.559 458 I N 5.604 126.180 120.570 0.010 0.000 2.301 458 I HA 0.346 4.515 4.170 -0.002 0.000 0.292 458 I C 0.206 176.325 176.117 0.004 0.000 1.046 458 I CA -0.401 60.909 61.300 0.017 0.000 1.282 458 I CB 0.791 38.804 38.000 0.022 0.000 1.409 458 I HN 0.480 nan 8.210 nan 0.000 0.484 459 L N 8.200 129.413 121.223 -0.018 0.000 2.418 459 L HA 0.451 4.790 4.340 -0.002 0.000 0.265 459 L C -1.819 175.043 176.870 -0.014 0.000 1.143 459 L CA -1.516 53.288 54.840 -0.060 0.000 0.809 459 L CB 0.207 42.153 42.059 -0.189 0.000 1.124 459 L HN 0.420 nan 8.230 nan 0.000 0.456 460 P HA 0.407 nan 4.420 nan 0.000 0.289 460 P C -0.572 176.725 177.300 -0.005 0.000 1.300 460 P CA -0.379 62.706 63.100 -0.025 0.000 0.828 460 P CB 1.359 33.062 31.700 0.005 0.000 1.235 461 G N 0.000 108.799 108.800 -0.002 0.000 5.446 461 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 461 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 461 G CA 0.000 45.105 45.100 0.008 0.000 0.502 461 G HN 0.000 nan 8.290 nan 0.000 0.925