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 2vtk_1_A DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGSR DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSXXXPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGX XXXXXXXXXX XXXXPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGEA N 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.332 176.300 0.053 0.000 1.140 46 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 46 M CB 0.000 32.455 32.600 -0.242 0.000 1.302 47 P HA 0.570 nan 4.420 nan 0.000 0.276 47 P C -0.969 176.417 177.300 0.143 0.000 1.252 47 P CA -0.180 62.967 63.100 0.080 0.000 0.802 47 P CB 0.980 32.704 31.700 0.039 0.000 1.035 48 T N -1.274 113.333 114.554 0.088 0.000 2.893 48 T HA 0.618 4.967 4.350 -0.001 0.000 0.291 48 T C -0.391 174.322 174.700 0.022 0.000 1.028 48 T CA -0.865 61.267 62.100 0.053 0.000 0.995 48 T CB 1.484 70.355 68.868 0.005 0.000 1.051 48 T HN 0.398 nan 8.240 nan 0.000 0.470 49 L N 2.328 123.561 121.223 0.018 0.000 2.334 49 L HA 0.765 5.105 4.340 -0.001 0.000 0.276 49 L C -1.478 175.399 176.870 0.012 0.000 1.014 49 L CA -1.426 53.426 54.840 0.019 0.000 0.815 49 L CB 1.820 43.907 42.059 0.047 0.000 1.268 49 L HN 0.683 nan 8.230 nan 0.000 0.428 50 L N 4.414 125.637 121.223 0.001 0.000 2.362 50 L HA 0.547 4.887 4.340 -0.001 0.000 0.275 50 L C -0.987 175.888 176.870 0.007 0.000 0.998 50 L CA -0.113 54.728 54.840 0.002 0.000 0.820 50 L CB 1.644 43.687 42.059 -0.027 0.000 1.270 50 L HN 0.537 nan 8.230 nan 0.000 0.415 51 R N 3.813 124.348 120.500 0.057 0.000 2.439 51 R HA 0.760 5.100 4.340 -0.001 0.000 0.310 51 R C -1.564 174.772 176.300 0.061 0.000 0.955 51 R CA -0.642 55.493 56.100 0.059 0.000 0.853 51 R CB 2.016 32.430 30.300 0.190 0.000 1.171 51 R HN 0.513 nan 8.270 nan 0.000 0.449 52 V N 4.159 124.044 119.914 -0.047 0.000 2.495 52 V HA 0.385 4.504 4.120 -0.001 0.000 0.298 52 V C -1.059 175.019 176.094 -0.027 0.000 1.031 52 V CA -0.878 61.441 62.300 0.031 0.000 0.871 52 V CB 1.569 33.396 31.823 0.007 0.000 0.988 52 V HN 0.636 nan 8.190 nan 0.000 0.432 53 Y N 4.268 124.724 120.300 0.260 0.000 2.478 53 Y HA 0.516 5.065 4.550 -0.001 0.000 0.329 53 Y C 0.217 176.251 175.900 0.223 0.000 0.967 53 Y CA -0.874 57.386 58.100 0.267 0.000 1.255 53 Y CB 1.165 39.773 38.460 0.246 0.000 1.103 53 Y HN 0.399 nan 8.280 nan 0.000 0.497 54 I N 3.975 124.732 120.570 0.313 0.000 2.396 54 I HA 0.169 4.338 4.170 -0.001 0.000 0.289 54 I C 0.136 176.416 176.117 0.271 0.000 1.056 54 I CA 0.320 61.782 61.300 0.269 0.000 1.365 54 I CB 0.682 38.828 38.000 0.244 0.000 1.407 54 I HN 0.673 nan 8.210 nan 0.000 0.509 55 D N 3.023 123.564 120.400 0.236 0.000 2.958 55 D HA 0.744 5.383 4.640 -0.001 0.000 0.306 55 D C -0.255 176.044 176.300 -0.002 0.000 1.226 55 D CA 0.228 54.340 54.000 0.188 0.000 1.032 55 D CB 2.627 43.598 40.800 0.285 0.000 1.400 55 D HN 0.710 nan 8.370 nan 0.000 0.587 56 G N 0.384 108.974 108.800 -0.350 0.000 2.479 56 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.686 56 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.686 56 G C -2.845 171.528 174.900 -0.879 0.000 1.295 56 G CA -0.707 43.806 45.100 -0.979 0.000 0.922 56 G HN 0.365 nan 8.290 nan 0.000 0.582 57 P HA 0.129 nan 4.420 nan 0.000 0.268 57 P C 0.260 177.527 177.300 -0.056 0.000 1.208 57 P CA 0.186 63.146 63.100 -0.233 0.000 0.777 57 P CB 0.080 31.708 31.700 -0.120 0.000 0.875 58 H N -0.263 118.945 119.070 0.230 0.000 2.771 58 H HA 0.209 4.764 4.556 -0.002 0.000 0.364 58 H C 1.021 176.489 175.328 0.232 0.000 1.133 58 H CA 0.111 56.287 56.048 0.212 0.000 1.423 58 H CB -0.509 29.407 29.762 0.256 0.000 1.425 58 H HN 0.815 nan 8.280 nan 0.000 0.606 59 G N 1.907 110.849 108.800 0.236 0.000 2.324 59 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.292 59 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.292 59 G C 0.301 175.253 174.900 0.085 0.000 1.079 59 G CA 0.533 45.736 45.100 0.172 0.000 1.026 59 G HN 0.723 nan 8.290 nan 0.000 0.506 60 M N -0.927 118.572 119.600 -0.169 0.000 2.393 60 M HA 0.409 4.888 4.480 -0.001 0.000 0.270 60 M C 1.734 177.731 176.300 -0.505 0.000 1.127 60 M CA 1.529 56.530 55.300 -0.499 0.000 1.104 60 M CB 0.750 32.840 32.600 -0.850 0.000 1.523 60 M HN 1.262 nan 8.290 nan 0.000 0.546 61 G N 0.921 109.536 108.800 -0.308 0.000 2.200 61 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.145 61 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.145 61 G C 0.684 175.611 174.900 0.044 0.000 1.021 61 G CA 0.343 45.394 45.100 -0.081 0.000 0.720 61 G HN 0.362 nan 8.290 nan 0.000 0.494 62 K N 0.412 120.778 120.400 -0.057 0.000 2.032 62 K HA -0.128 4.191 4.320 -0.001 0.000 0.209 62 K C 2.301 178.988 176.600 0.144 0.000 1.048 62 K CA 2.287 58.648 56.287 0.124 0.000 0.927 62 K CB -0.386 32.171 32.500 0.095 0.000 0.712 62 K HN 0.298 nan 8.250 nan 0.000 0.441 63 T N 0.429 115.054 114.554 0.118 0.000 2.701 63 T HA -0.089 4.260 4.350 -0.001 0.000 0.263 63 T C 1.899 176.615 174.700 0.027 0.000 1.040 63 T CA 1.833 63.997 62.100 0.107 0.000 1.147 63 T CB -0.573 68.375 68.868 0.132 0.000 0.865 63 T HN 0.349 nan 8.240 nan 0.000 0.426 64 T N 2.383 116.963 114.554 0.044 0.000 2.699 64 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 64 T C 2.444 177.152 174.700 0.012 0.000 1.036 64 T CA 2.009 64.125 62.100 0.026 0.000 1.147 64 T CB -0.757 68.138 68.868 0.044 0.000 0.862 64 T HN 0.723 nan 8.240 nan 0.000 0.446 65 T N 0.449 115.037 114.554 0.057 0.000 2.942 65 T HA -0.074 4.275 4.350 -0.001 0.000 0.265 65 T C 2.227 176.904 174.700 -0.039 0.000 1.062 65 T CA 1.488 63.608 62.100 0.034 0.000 1.139 65 T CB -0.756 68.172 68.868 0.100 0.000 0.883 65 T HN 0.554 nan 8.240 nan 0.000 0.468 66 T N -0.266 114.241 114.554 -0.077 0.000 2.942 66 T HA 0.047 4.396 4.350 -0.001 0.000 0.265 66 T C 2.108 176.598 174.700 -0.351 0.000 1.062 66 T CA 0.616 62.599 62.100 -0.196 0.000 1.139 66 T CB -0.505 68.238 68.868 -0.208 0.000 0.883 66 T HN 0.383 nan 8.240 nan 0.000 0.468 67 Q N 0.316 119.899 119.800 -0.363 0.000 2.224 67 Q HA 0.153 4.493 4.340 -0.001 0.000 0.203 67 Q C 2.194 178.088 176.000 -0.177 0.000 0.970 67 Q CA 0.877 56.483 55.803 -0.328 0.000 0.865 67 Q CB -0.297 28.306 28.738 -0.224 0.000 0.922 67 Q HN 0.542 nan 8.270 nan 0.000 0.445 68 L N -0.231 120.916 121.223 -0.126 0.000 2.162 68 L HA -0.114 4.226 4.340 -0.001 0.000 0.205 68 L C 2.189 179.007 176.870 -0.086 0.000 1.086 68 L CA 0.209 55.000 54.840 -0.082 0.000 0.778 68 L CB -0.310 41.716 42.059 -0.055 0.000 0.928 68 L HN 0.329 nan 8.230 nan 0.000 0.446 69 L N 0.731 121.892 121.223 -0.103 0.000 1.989 69 L HA -0.167 4.172 4.340 -0.001 0.000 0.211 69 L C 2.638 179.454 176.870 -0.091 0.000 1.071 69 L CA 2.381 57.166 54.840 -0.092 0.000 0.749 69 L CB -0.586 41.414 42.059 -0.097 0.000 0.890 69 L HN 0.262 nan 8.230 nan 0.000 0.431 70 V N -2.393 117.450 119.914 -0.119 0.000 3.141 70 V HA 0.076 4.195 4.120 -0.001 0.000 0.265 70 V C 1.930 177.983 176.094 -0.069 0.000 1.126 70 V CA 0.953 63.198 62.300 -0.091 0.000 1.141 70 V CB -1.484 30.279 31.823 -0.100 0.000 0.743 70 V HN 0.404 nan 8.190 nan 0.000 0.492 71 A N 0.120 122.896 122.820 -0.073 0.000 2.503 71 A HA 0.468 4.787 4.320 -0.001 0.000 0.263 71 A C 1.399 178.958 177.584 -0.041 0.000 1.360 71 A CA 0.079 52.085 52.037 -0.052 0.000 0.969 71 A CB -0.459 18.510 19.000 -0.052 0.000 1.000 71 A HN 0.428 nan 8.150 nan 0.000 0.530 72 L N -0.982 120.216 121.223 -0.041 0.000 2.640 72 L HA 0.203 4.542 4.340 -0.001 0.000 0.230 72 L C 1.432 178.284 176.870 -0.029 0.000 1.123 72 L CA 1.284 56.103 54.840 -0.035 0.000 0.900 72 L CB -0.653 41.383 42.059 -0.038 0.000 1.146 72 L HN 0.704 nan 8.230 nan 0.000 0.484 73 G N 0.499 109.282 108.800 -0.028 0.000 2.221 73 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.265 73 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.265 73 G C 0.523 175.410 174.900 -0.023 0.000 1.041 73 G CA 0.543 45.630 45.100 -0.022 0.000 0.807 73 G HN 0.353 nan 8.290 nan 0.000 0.502 74 S N 1.156 116.840 115.700 -0.027 0.000 4.085 74 S HA 0.381 4.850 4.470 -0.001 0.000 0.189 74 S C 1.438 176.023 174.600 -0.025 0.000 1.392 74 S CA 0.455 58.639 58.200 -0.028 0.000 0.972 74 S CB -0.105 63.074 63.200 -0.034 0.000 1.482 74 S HN 0.817 nan 8.310 nan 0.000 0.446 75 R N 1.029 121.517 120.500 -0.020 0.000 3.576 75 R HA -0.261 4.078 4.340 -0.001 0.000 0.572 75 R C 0.220 176.510 176.300 -0.018 0.000 0.241 75 R CA 1.402 57.492 56.100 -0.017 0.000 1.771 75 R CB -0.939 29.350 30.300 -0.017 0.000 0.906 75 R HN 0.485 nan 8.270 nan 0.000 0.606 76 D N 0.240 120.630 120.400 -0.017 0.000 2.440 76 D HA 0.052 4.692 4.640 -0.001 0.000 0.216 76 D C 0.662 176.949 176.300 -0.023 0.000 1.150 76 D CA 0.472 54.462 54.000 -0.017 0.000 0.832 76 D CB 0.107 40.899 40.800 -0.013 0.000 0.992 76 D HN 0.451 nan 8.370 nan 0.000 0.502 77 D N -0.227 120.158 120.400 -0.025 0.000 2.349 77 D HA -0.043 4.596 4.640 -0.001 0.000 0.215 77 D C 0.453 176.729 176.300 -0.041 0.000 1.016 77 D CA 0.107 54.089 54.000 -0.030 0.000 0.870 77 D CB 0.721 41.505 40.800 -0.027 0.000 0.917 77 D HN 0.286 nan 8.370 nan 0.000 0.524 78 I N 1.594 122.139 120.570 -0.042 0.000 2.418 78 I HA 0.227 4.396 4.170 -0.001 0.000 0.287 78 I C -0.828 175.260 176.117 -0.048 0.000 1.008 78 I CA -0.926 60.343 61.300 -0.051 0.000 1.104 78 I CB 2.321 40.292 38.000 -0.048 0.000 1.264 78 I HN -0.257 nan 8.210 nan 0.000 0.438 79 V N 6.324 126.193 119.914 -0.075 0.000 2.604 79 V HA 0.337 4.456 4.120 -0.001 0.000 0.305 79 V C -1.063 174.985 176.094 -0.077 0.000 1.043 79 V CA -0.862 61.392 62.300 -0.075 0.000 0.888 79 V CB 2.131 33.880 31.823 -0.122 0.000 0.995 79 V HN 0.485 nan 8.190 nan 0.000 0.429 80 Y N 3.935 124.132 120.300 -0.172 0.000 2.328 80 Y HA 0.668 5.217 4.550 -0.001 0.000 0.337 80 Y C -0.486 175.301 175.900 -0.188 0.000 0.966 80 Y CA -1.080 56.915 58.100 -0.176 0.000 1.136 80 Y CB 1.746 40.152 38.460 -0.089 0.000 1.170 80 Y HN 0.379 nan 8.280 nan 0.000 0.470 81 V N 10.031 129.520 119.914 -0.708 0.000 2.318 81 V HA 0.340 4.459 4.120 -0.001 0.000 0.271 81 V C -2.046 173.546 176.094 -0.838 0.000 1.030 81 V CA -1.714 60.159 62.300 -0.712 0.000 0.844 81 V CB 0.817 32.186 31.823 -0.757 0.000 1.015 81 V HN 0.691 nan 8.190 nan 0.000 0.460 82 P HA 0.190 nan 4.420 nan 0.000 0.276 82 P C -0.225 177.084 177.300 0.014 0.000 1.252 82 P CA -0.559 62.283 63.100 -0.430 0.000 0.802 82 P CB 1.140 32.733 31.700 -0.178 0.000 1.035 83 E N 2.012 122.228 120.200 0.027 0.000 2.480 83 E HA 0.007 4.357 4.350 -0.001 0.000 0.258 83 E C -1.500 174.943 176.600 -0.262 0.000 0.984 83 E CA -1.451 54.933 56.400 -0.027 0.000 0.930 83 E CB 0.083 29.792 29.700 0.016 0.000 0.936 83 E HN 0.273 nan 8.360 nan 0.000 0.466 84 P HA -0.030 nan 4.420 nan 0.000 0.226 84 P C 0.175 176.879 177.300 -0.993 0.000 1.783 84 P CA 0.048 62.716 63.100 -0.721 0.000 0.980 84 P CB 0.271 31.495 31.700 -0.793 0.000 1.967 85 M N 1.888 121.116 119.600 -0.620 0.000 2.159 85 M HA -0.110 4.369 4.480 -0.001 0.000 0.263 85 M C 1.627 177.842 176.300 -0.142 0.000 1.063 85 M CA 2.182 57.300 55.300 -0.304 0.000 1.110 85 M CB -1.232 31.322 32.600 -0.076 0.000 1.374 85 M HN -0.030 nan 8.290 nan 0.000 0.411 86 T N -0.844 113.613 114.554 -0.162 0.000 2.833 86 T HA -0.176 4.173 4.350 -0.001 0.000 0.269 86 T C 1.464 176.108 174.700 -0.093 0.000 1.054 86 T CA 1.545 63.586 62.100 -0.099 0.000 1.135 86 T CB -0.554 68.254 68.868 -0.099 0.000 0.869 86 T HN 0.520 nan 8.240 nan 0.000 0.466 87 Y N 0.369 120.516 120.300 -0.255 0.000 2.184 87 Y HA -0.108 4.441 4.550 -0.001 0.000 0.290 87 Y C 1.986 177.897 175.900 0.019 0.000 1.129 87 Y CA 1.094 59.089 58.100 -0.176 0.000 1.144 87 Y CB -0.229 38.058 38.460 -0.289 0.000 0.995 87 Y HN 0.176 nan 8.280 nan 0.000 0.513 88 W N 0.590 121.888 121.300 -0.003 0.000 2.363 88 W HA -0.086 4.574 4.660 -0.001 0.000 0.296 88 W C 2.330 178.791 176.519 -0.097 0.000 1.212 88 W CA 1.304 58.623 57.345 -0.044 0.000 1.260 88 W CB -0.939 28.515 29.460 -0.009 0.000 1.131 88 W HN 0.111 nan 8.180 nan 0.000 0.530 89 R N -1.121 119.467 120.500 0.146 0.000 2.223 89 R HA 0.072 4.411 4.340 -0.001 0.000 0.198 89 R C 1.527 177.816 176.300 -0.018 0.000 0.984 89 R CA 0.820 56.955 56.100 0.058 0.000 1.018 89 R CB 0.192 30.527 30.300 0.058 0.000 0.945 89 R HN 0.050 nan 8.270 nan 0.000 0.479 90 V N -0.683 119.187 119.914 -0.073 0.000 3.658 90 V HA -0.012 4.107 4.120 -0.001 0.000 0.197 90 V C 1.784 177.772 176.094 -0.177 0.000 1.295 90 V CA 0.004 62.245 62.300 -0.099 0.000 1.298 90 V CB -0.403 31.376 31.823 -0.074 0.000 1.347 90 V HN 0.019 nan 8.190 nan 0.000 0.548 91 L N 1.404 122.480 121.223 -0.245 0.000 1.990 91 L HA -0.113 4.226 4.340 -0.001 0.000 0.213 91 L C 2.524 179.070 176.870 -0.540 0.000 1.072 91 L CA 2.415 57.056 54.840 -0.331 0.000 0.755 91 L CB -1.047 40.851 42.059 -0.269 0.000 0.889 91 L HN 0.551 nan 8.230 nan 0.000 0.432 92 G N -1.308 106.870 108.800 -1.036 0.000 2.408 92 G HA2 0.349 4.308 3.960 -0.001 0.000 0.215 92 G HA3 0.349 4.308 3.960 -0.001 0.000 0.215 92 G C 0.385 175.090 174.900 -0.326 0.000 1.156 92 G CA 0.705 45.252 45.100 -0.922 0.000 0.793 92 G HN 0.543 nan 8.290 nan 0.000 0.535 93 A N -1.124 121.549 122.820 -0.245 0.000 2.522 93 A HA 0.575 4.894 4.320 -0.001 0.000 0.291 93 A C -0.589 176.943 177.584 -0.086 0.000 1.039 93 A CA 0.069 52.037 52.037 -0.115 0.000 0.643 93 A CB 0.024 18.984 19.000 -0.066 0.000 1.310 93 A HN 0.896 nan 8.150 nan 0.000 0.436 94 S N 1.307 116.976 115.700 -0.051 0.000 2.475 94 S HA 0.548 5.017 4.470 -0.001 0.000 0.281 94 S C -0.281 174.312 174.600 -0.012 0.000 1.198 94 S CA -0.115 58.066 58.200 -0.031 0.000 1.063 94 S CB 0.857 64.041 63.200 -0.026 0.000 0.972 94 S HN 0.909 nan 8.310 nan 0.000 0.486 95 E N 1.499 121.701 120.200 0.004 0.000 2.197 95 E HA -0.179 4.170 4.350 -0.001 0.000 0.184 95 E C 0.449 177.058 176.600 0.014 0.000 1.439 95 E CA 0.838 57.250 56.400 0.020 0.000 0.688 95 E CB -2.399 27.310 29.700 0.014 0.000 1.090 95 E HN 0.858 nan 8.360 nan 0.000 0.341 96 T N 0.089 114.649 114.554 0.010 0.000 2.777 96 T HA -0.069 4.280 4.350 -0.001 0.000 0.266 96 T C 2.048 176.715 174.700 -0.055 0.000 1.040 96 T CA 1.188 63.265 62.100 -0.038 0.000 1.141 96 T CB 0.017 68.839 68.868 -0.077 0.000 0.868 96 T HN 0.376 nan 8.240 nan 0.000 0.444 97 I N 1.457 122.008 120.570 -0.032 0.000 2.264 97 I HA -0.215 3.954 4.170 -0.001 0.000 0.248 97 I C 2.903 179.106 176.117 0.144 0.000 1.111 97 I CA 1.133 62.442 61.300 0.016 0.000 1.382 97 I CB -0.563 37.471 38.000 0.057 0.000 1.060 97 I HN 0.211 nan 8.210 nan 0.000 0.418 98 A N 1.010 123.881 122.820 0.084 0.000 1.873 98 A HA -0.244 4.075 4.320 -0.001 0.000 0.215 98 A C 2.113 179.742 177.584 0.074 0.000 1.186 98 A CA 2.035 54.123 52.037 0.085 0.000 0.616 98 A CB -0.771 18.252 19.000 0.039 0.000 0.823 98 A HN 0.426 nan 8.150 nan 0.000 0.442 99 N N 0.555 119.273 118.700 0.029 0.000 2.036 99 N HA -0.174 4.565 4.740 -0.001 0.000 0.195 99 N C 1.520 177.026 175.510 -0.007 0.000 1.037 99 N CA 2.200 55.255 53.050 0.007 0.000 0.855 99 N CB -0.459 38.019 38.487 -0.015 0.000 1.033 99 N HN 0.551 nan 8.380 nan 0.000 0.423 100 I N -0.761 119.779 120.570 -0.050 0.000 2.113 100 I HA -0.316 3.854 4.170 -0.001 0.000 0.238 100 I C 1.721 177.744 176.117 -0.157 0.000 1.070 100 I CA 1.313 62.526 61.300 -0.146 0.000 1.332 100 I CB -0.590 37.239 38.000 -0.286 0.000 1.044 100 I HN 0.147 nan 8.210 nan 0.000 0.402 101 Y N 0.965 121.248 120.300 -0.028 0.000 2.274 101 Y HA -0.219 4.330 4.550 -0.001 0.000 0.290 101 Y C 2.873 178.787 175.900 0.023 0.000 1.145 101 Y CA 1.653 59.750 58.100 -0.006 0.000 1.203 101 Y CB -0.936 37.507 38.460 -0.029 0.000 0.984 101 Y HN 0.141 nan 8.280 nan 0.000 0.533 102 T N -1.143 113.497 114.554 0.143 0.000 2.701 102 T HA -0.155 4.194 4.350 -0.001 0.000 0.263 102 T C 1.947 176.719 174.700 0.119 0.000 1.040 102 T CA 1.996 64.166 62.100 0.118 0.000 1.147 102 T CB -0.553 68.360 68.868 0.075 0.000 0.865 102 T HN 0.327 nan 8.240 nan 0.000 0.426 103 T N 1.805 116.395 114.554 0.059 0.000 2.759 103 T HA -0.167 4.182 4.350 -0.001 0.000 0.269 103 T C 2.071 176.789 174.700 0.029 0.000 1.042 103 T CA 1.462 63.581 62.100 0.032 0.000 1.140 103 T CB -0.288 68.581 68.868 0.002 0.000 0.864 103 T HN 0.259 nan 8.240 nan 0.000 0.455 104 Q N 0.397 120.213 119.800 0.026 0.000 2.123 104 Q HA -0.100 4.239 4.340 -0.001 0.000 0.199 104 Q C 1.997 178.037 176.000 0.066 0.000 0.966 104 Q CA 1.480 57.295 55.803 0.020 0.000 0.845 104 Q CB -0.463 28.268 28.738 -0.011 0.000 0.907 104 Q HN 0.729 nan 8.270 nan 0.000 0.439 105 H N 0.316 119.399 119.070 0.020 0.000 2.270 105 H HA -0.089 4.467 4.556 -0.001 0.000 0.299 105 H C 1.814 177.151 175.328 0.015 0.000 1.077 105 H CA 1.905 57.969 56.048 0.027 0.000 1.294 105 H CB 0.219 30.007 29.762 0.042 0.000 1.371 105 H HN 0.226 nan 8.280 nan 0.000 0.491 106 R N 0.178 120.678 120.500 0.001 0.000 2.103 106 R HA -0.173 4.166 4.340 -0.001 0.000 0.242 106 R C 2.596 178.844 176.300 -0.086 0.000 1.142 106 R CA 1.384 57.445 56.100 -0.064 0.000 0.960 106 R CB -0.766 29.543 30.300 0.015 0.000 0.858 106 R HN 0.283 nan 8.270 nan 0.000 0.439 107 L N 2.011 123.206 121.223 -0.046 0.000 1.989 107 L HA -0.197 4.142 4.340 -0.001 0.000 0.211 107 L C 1.595 178.424 176.870 -0.068 0.000 1.071 107 L CA 1.986 56.800 54.840 -0.043 0.000 0.749 107 L CB -0.624 41.421 42.059 -0.023 0.000 0.890 107 L HN 0.070 nan 8.230 nan 0.000 0.431 108 D N -0.750 119.598 120.400 -0.086 0.000 2.182 108 D HA -0.178 4.461 4.640 -0.001 0.000 0.201 108 D C 1.886 178.109 176.300 -0.130 0.000 0.986 108 D CA 1.022 54.965 54.000 -0.094 0.000 0.847 108 D CB -0.098 40.655 40.800 -0.078 0.000 0.942 108 D HN 0.519 nan 8.370 nan 0.000 0.467 109 Q N -0.254 119.422 119.800 -0.206 0.000 2.415 109 Q HA 0.140 4.479 4.340 -0.001 0.000 0.206 109 Q C 0.959 176.897 176.000 -0.104 0.000 0.946 109 Q CA 0.334 56.026 55.803 -0.184 0.000 0.951 109 Q CB 0.440 29.013 28.738 -0.275 0.000 1.026 109 Q HN 0.312 nan 8.270 nan 0.000 0.510 110 G N 1.819 110.570 108.800 -0.081 0.000 2.273 110 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.280 110 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.280 110 G C 0.429 175.304 174.900 -0.042 0.000 1.047 110 G CA 0.675 45.744 45.100 -0.051 0.000 0.869 110 G HN 0.486 nan 8.290 nan 0.000 0.502 111 E N -0.863 119.308 120.200 -0.047 0.000 2.476 111 E HA 0.326 4.675 4.350 -0.001 0.000 0.199 111 E C 1.248 177.837 176.600 -0.018 0.000 1.021 111 E CA 0.687 57.069 56.400 -0.030 0.000 0.907 111 E CB 0.436 30.118 29.700 -0.030 0.000 0.974 111 E HN 0.873 nan 8.360 nan 0.000 0.489 112 I N -2.289 118.269 120.570 -0.019 0.000 3.006 112 I HA 0.413 4.582 4.170 -0.001 0.000 0.306 112 I C -0.154 175.957 176.117 -0.011 0.000 1.250 112 I CA -1.371 59.923 61.300 -0.010 0.000 0.996 112 I CB 2.046 40.043 38.000 -0.005 0.000 1.261 112 I HN -0.222 nan 8.210 nan 0.000 0.442 113 S N 2.449 118.145 115.700 -0.006 0.000 2.632 113 S HA 0.575 5.044 4.470 -0.001 0.000 0.267 113 S C 1.184 175.783 174.600 -0.002 0.000 1.276 113 S CA -0.094 58.104 58.200 -0.004 0.000 0.998 113 S CB 1.677 64.876 63.200 -0.001 0.000 0.953 113 S HN 1.020 nan 8.310 nan 0.000 0.547 114 A N 1.889 124.709 122.820 -0.001 0.000 1.978 114 A HA 0.087 4.406 4.320 -0.001 0.000 0.220 114 A C 2.156 179.748 177.584 0.012 0.000 1.170 114 A CA 1.793 53.833 52.037 0.005 0.000 0.636 114 A CB -1.795 17.209 19.000 0.007 0.000 0.810 114 A HN 1.136 nan 8.150 nan 0.000 0.448 115 G N -0.094 108.712 108.800 0.011 0.000 2.421 115 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.216 115 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.216 115 G C 1.135 176.042 174.900 0.013 0.000 1.171 115 G CA 1.190 46.298 45.100 0.013 0.000 0.775 115 G HN 0.484 nan 8.290 nan 0.000 0.543 116 D N 0.981 121.387 120.400 0.009 0.000 2.178 116 D HA 0.010 4.649 4.640 -0.001 0.000 0.202 116 D C 2.780 179.086 176.300 0.010 0.000 0.974 116 D CA 1.074 55.080 54.000 0.009 0.000 0.841 116 D CB -0.383 40.420 40.800 0.005 0.000 0.953 116 D HN 0.316 nan 8.370 nan 0.000 0.478 117 A N 1.423 124.249 122.820 0.009 0.000 1.858 117 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 117 A C 2.382 179.976 177.584 0.017 0.000 1.190 117 A CA 2.307 54.349 52.037 0.009 0.000 0.617 117 A CB -0.935 18.068 19.000 0.004 0.000 0.827 117 A HN 0.220 nan 8.150 nan 0.000 0.443 118 A N -0.553 122.283 122.820 0.026 0.000 1.927 118 A HA -0.105 4.214 4.320 -0.001 0.000 0.220 118 A C 2.263 179.874 177.584 0.045 0.000 1.185 118 A CA 2.145 54.207 52.037 0.042 0.000 0.639 118 A CB -1.121 17.906 19.000 0.045 0.000 0.820 118 A HN 0.450 nan 8.150 nan 0.000 0.451 119 V N -0.599 119.334 119.914 0.032 0.000 2.261 119 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 119 V C 2.583 178.698 176.094 0.034 0.000 1.047 119 V CA 2.047 64.365 62.300 0.030 0.000 1.015 119 V CB -0.839 30.995 31.823 0.019 0.000 0.642 119 V HN 0.390 nan 8.190 nan 0.000 0.446 120 V N -0.878 119.050 119.914 0.024 0.000 2.261 120 V HA -0.341 3.779 4.120 -0.001 0.000 0.246 120 V C 2.396 178.500 176.094 0.018 0.000 1.047 120 V CA 2.515 64.825 62.300 0.017 0.000 1.015 120 V CB -0.638 31.189 31.823 0.007 0.000 0.642 120 V HN 0.489 nan 8.190 nan 0.000 0.446 121 M N 0.088 119.698 119.600 0.017 0.000 2.082 121 M HA -0.195 4.284 4.480 -0.001 0.000 0.258 121 M C 2.158 178.488 176.300 0.050 0.000 1.069 121 M CA 2.323 57.629 55.300 0.010 0.000 1.102 121 M CB -1.010 31.599 32.600 0.015 0.000 1.336 121 M HN 0.403 nan 8.290 nan 0.000 0.404 122 T N -0.116 114.504 114.554 0.109 0.000 2.595 122 T HA -0.166 4.183 4.350 -0.001 0.000 0.264 122 T C 1.865 176.692 174.700 0.211 0.000 1.058 122 T CA 2.488 64.724 62.100 0.226 0.000 1.166 122 T CB -0.709 68.269 68.868 0.184 0.000 0.863 122 T HN 0.691 nan 8.240 nan 0.000 0.415 123 S N 1.987 117.758 115.700 0.118 0.000 2.400 123 S HA -0.066 4.403 4.470 -0.001 0.000 0.232 123 S C 2.351 176.993 174.600 0.069 0.000 1.025 123 S CA 1.170 59.427 58.200 0.095 0.000 0.993 123 S CB -0.663 62.569 63.200 0.054 0.000 0.808 123 S HN 0.519 nan 8.310 nan 0.000 0.478 124 A N 1.920 124.757 122.820 0.028 0.000 1.858 124 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 124 A C 2.458 180.006 177.584 -0.060 0.000 1.190 124 A CA 1.597 53.615 52.037 -0.031 0.000 0.617 124 A CB -0.854 18.106 19.000 -0.068 0.000 0.827 124 A HN 0.523 nan 8.150 nan 0.000 0.443 125 Q N -0.499 119.262 119.800 -0.064 0.000 2.096 125 Q HA -0.149 4.191 4.340 -0.001 0.000 0.204 125 Q C 2.192 178.155 176.000 -0.060 0.000 0.982 125 Q CA 1.134 56.845 55.803 -0.153 0.000 0.850 125 Q CB -0.522 28.035 28.738 -0.302 0.000 0.901 125 Q HN 0.633 nan 8.270 nan 0.000 0.422 126 I N 0.853 121.501 120.570 0.130 0.000 2.151 126 I HA -0.275 3.894 4.170 -0.001 0.000 0.243 126 I C 2.106 178.304 176.117 0.136 0.000 1.080 126 I CA 1.614 63.047 61.300 0.223 0.000 1.339 126 I CB -1.271 36.869 38.000 0.234 0.000 1.039 126 I HN 0.220 nan 8.210 nan 0.000 0.409 127 T N 0.815 115.436 114.554 0.113 0.000 2.746 127 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 127 T C 1.972 176.789 174.700 0.196 0.000 1.039 127 T CA 1.120 63.327 62.100 0.179 0.000 1.142 127 T CB -0.075 68.862 68.868 0.114 0.000 0.866 127 T HN 0.134 nan 8.240 nan 0.000 0.444 128 M N 1.060 120.639 119.600 -0.034 0.000 2.065 128 M HA -0.001 4.479 4.480 -0.001 0.000 0.259 128 M C 2.734 179.078 176.300 0.074 0.000 1.069 128 M CA 1.642 56.812 55.300 -0.217 0.000 1.110 128 M CB -1.625 30.680 32.600 -0.491 0.000 1.328 128 M HN 0.388 nan 8.290 nan 0.000 0.405 129 G N -0.806 108.011 108.800 0.028 0.000 2.712 129 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.212 129 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.212 129 G C 1.527 176.436 174.900 0.015 0.000 1.142 129 G CA 0.058 45.203 45.100 0.075 0.000 0.789 129 G HN 0.276 nan 8.290 nan 0.000 0.535 130 M N 1.490 121.084 119.600 -0.009 0.000 2.089 130 M HA -0.074 4.405 4.480 -0.001 0.000 0.257 130 M C -0.637 175.528 176.300 -0.224 0.000 1.071 130 M CA 1.696 56.942 55.300 -0.090 0.000 1.096 130 M CB -1.256 31.294 32.600 -0.084 0.000 1.330 130 M HN 0.057 nan 8.290 nan 0.000 0.403 131 P HA -0.142 nan 4.420 nan 0.000 0.218 131 P C 0.999 178.315 177.300 0.027 0.000 1.149 131 P CA 1.253 64.133 63.100 -0.366 0.000 0.817 131 P CB -0.353 31.012 31.700 -0.559 0.000 0.785 132 Y N 0.144 120.473 120.300 0.048 0.000 2.109 132 Y HA -0.091 4.458 4.550 -0.002 0.000 0.285 132 Y C 2.626 178.498 175.900 -0.047 0.000 1.131 132 Y CA 0.534 58.645 58.100 0.017 0.000 1.121 132 Y CB -1.771 36.696 38.460 0.011 0.000 0.987 132 Y HN -0.110 nan 8.280 nan 0.000 0.495 133 A N -0.228 122.668 122.820 0.127 0.000 1.859 133 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 133 A C 2.575 180.172 177.584 0.023 0.000 1.198 133 A CA 2.274 54.340 52.037 0.048 0.000 0.629 133 A CB -1.435 17.595 19.000 0.050 0.000 0.830 133 A HN 0.289 nan 8.150 nan 0.000 0.446 134 V N -0.268 119.654 119.914 0.014 0.000 2.392 134 V HA -0.221 3.898 4.120 -0.001 0.000 0.249 134 V C 2.635 178.751 176.094 0.037 0.000 1.059 134 V CA 2.909 65.215 62.300 0.010 0.000 1.051 134 V CB -0.855 30.956 31.823 -0.019 0.000 0.658 134 V HN 0.694 nan 8.190 nan 0.000 0.455 135 T N -0.460 114.142 114.554 0.080 0.000 2.643 135 T HA -0.209 4.140 4.350 -0.001 0.000 0.264 135 T C 1.814 176.528 174.700 0.023 0.000 1.045 135 T CA 1.676 63.836 62.100 0.099 0.000 1.155 135 T CB -0.517 68.444 68.868 0.155 0.000 0.863 135 T HN 0.663 nan 8.240 nan 0.000 0.420 136 D N 1.271 121.653 120.400 -0.031 0.000 2.158 136 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 136 D C 2.254 178.537 176.300 -0.027 0.000 0.995 136 D CA 1.381 55.343 54.000 -0.063 0.000 0.846 136 D CB -0.113 40.615 40.800 -0.120 0.000 0.941 136 D HN 0.378 nan 8.370 nan 0.000 0.456 137 A N 0.538 123.348 122.820 -0.016 0.000 1.933 137 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 137 A C 2.485 180.052 177.584 -0.029 0.000 1.175 137 A CA 2.075 54.102 52.037 -0.016 0.000 0.628 137 A CB -0.624 18.373 19.000 -0.006 0.000 0.814 137 A HN 0.323 nan 8.150 nan 0.000 0.444 138 V N -3.718 116.180 119.914 -0.027 0.000 3.354 138 V HA 0.151 4.270 4.120 -0.001 0.000 0.258 138 V C 1.927 177.944 176.094 -0.127 0.000 1.159 138 V CA 1.165 63.427 62.300 -0.064 0.000 1.125 138 V CB -0.261 31.547 31.823 -0.026 0.000 0.774 138 V HN 0.231 nan 8.190 nan 0.000 0.464 139 L N 0.847 122.037 121.223 -0.055 0.000 2.418 139 L HA 0.441 4.781 4.340 -0.001 0.000 0.218 139 L C 2.570 179.422 176.870 -0.031 0.000 1.125 139 L CA 1.453 56.280 54.840 -0.022 0.000 0.835 139 L CB -0.511 41.590 42.059 0.070 0.000 0.953 139 L HN 0.317 nan 8.230 nan 0.000 0.454 140 A N 1.182 123.977 122.820 -0.043 0.000 1.865 140 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 140 A C -0.174 177.404 177.584 -0.011 0.000 1.191 140 A CA 1.887 53.916 52.037 -0.012 0.000 0.623 140 A CB -2.086 16.906 19.000 -0.013 0.000 0.826 140 A HN 0.426 nan 8.150 nan 0.000 0.444 141 P HA -0.132 nan 4.420 nan 0.000 0.236 141 P C 0.230 177.595 177.300 0.107 0.000 1.172 141 P CA 1.282 64.369 63.100 -0.023 0.000 0.759 141 P CB -0.438 31.219 31.700 -0.073 0.000 0.843 142 H N -1.480 117.623 119.070 0.054 0.000 2.705 142 H HA 0.194 4.750 4.556 -0.001 0.000 0.269 142 H C 0.491 175.860 175.328 0.068 0.000 0.998 142 H CA -0.715 55.368 56.048 0.058 0.000 1.193 142 H CB 0.578 30.376 29.762 0.059 0.000 1.485 142 H HN 0.014 nan 8.280 nan 0.000 0.521 143 I N 2.269 122.950 120.570 0.184 0.000 2.304 143 I HA 0.202 4.371 4.170 -0.001 0.000 0.291 143 I C 1.053 177.243 176.117 0.121 0.000 1.018 143 I CA 0.069 61.456 61.300 0.144 0.000 1.260 143 I CB 0.757 38.834 38.000 0.128 0.000 1.390 143 I HN 0.137 nan 8.210 nan 0.000 0.475 144 G N 4.175 113.049 108.800 0.124 0.000 2.671 144 G HA2 0.606 4.566 3.960 -0.001 0.000 0.275 144 G HA3 0.606 4.566 3.960 -0.001 0.000 0.275 144 G C 0.226 175.190 174.900 0.107 0.000 1.368 144 G CA -0.621 44.552 45.100 0.121 0.000 1.044 144 G HN 0.694 nan 8.290 nan 0.000 0.543 145 G N -1.099 107.770 108.800 0.116 0.000 2.732 145 G HA2 0.356 4.315 3.960 -0.001 0.000 0.244 145 G HA3 0.356 4.315 3.960 -0.001 0.000 0.244 145 G C -0.082 174.843 174.900 0.042 0.000 1.226 145 G CA -0.317 44.838 45.100 0.092 0.000 0.860 145 G HN 0.553 nan 8.290 nan 0.000 0.583 146 E N -0.058 120.162 120.200 0.034 0.000 2.290 146 E HA 0.350 4.699 4.350 -0.001 0.000 0.277 146 E C 0.186 176.742 176.600 -0.074 0.000 1.035 146 E CA -0.106 56.289 56.400 -0.008 0.000 0.873 146 E CB 1.173 30.901 29.700 0.048 0.000 1.029 146 E HN 0.442 nan 8.360 nan 0.000 0.419 147 A N 4.012 126.713 122.820 -0.199 0.000 3.245 147 A HA 0.487 4.807 4.320 -0.001 0.000 0.282 147 A C 0.930 178.451 177.584 -0.104 0.000 1.417 147 A CA 0.226 52.120 52.037 -0.238 0.000 1.149 147 A CB -0.604 18.027 19.000 -0.615 0.000 1.155 147 A HN 0.855 nan 8.150 nan 0.000 0.602 148 G N 0.734 109.504 108.800 -0.049 0.000 2.591 148 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.298 148 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.298 148 G C 0.497 175.368 174.900 -0.048 0.000 1.195 148 G CA 0.398 45.479 45.100 -0.032 0.000 0.989 148 G HN 1.212 nan 8.290 nan 0.000 0.551 154 P HA -0.026 nan 4.420 nan 0.000 0.245 154 P C -1.994 175.302 177.300 -0.007 0.000 1.123 154 P CA -0.144 62.951 63.100 -0.009 0.000 0.853 154 P CB -0.288 31.408 31.700 -0.006 0.000 0.786 155 P HA 0.039 nan 4.420 nan 0.000 0.271 155 P C 0.885 178.177 177.300 -0.012 0.000 1.233 155 P CA -0.014 63.077 63.100 -0.015 0.000 0.764 155 P CB 0.938 32.622 31.700 -0.026 0.000 0.825 156 A N 4.324 127.142 122.820 -0.003 0.000 1.978 156 A HA -0.057 4.262 4.320 -0.001 0.000 0.220 156 A C 0.913 178.489 177.584 -0.013 0.000 1.170 156 A CA 1.342 53.376 52.037 -0.004 0.000 0.636 156 A CB -0.513 18.490 19.000 0.005 0.000 0.810 156 A HN 0.570 nan 8.150 nan 0.000 0.448 157 L N -2.374 118.838 121.223 -0.017 0.000 2.466 157 L HA 0.594 4.933 4.340 -0.001 0.000 0.258 157 L C -1.322 175.523 176.870 -0.041 0.000 0.973 157 L CA 0.063 54.885 54.840 -0.030 0.000 0.826 157 L CB 2.388 44.431 42.059 -0.027 0.000 1.372 157 L HN -0.079 nan 8.230 nan 0.000 0.409 158 T N 4.946 119.462 114.554 -0.063 0.000 2.890 158 T HA 0.559 4.908 4.350 -0.001 0.000 0.295 158 T C -0.709 173.909 174.700 -0.137 0.000 0.993 158 T CA -0.251 61.800 62.100 -0.081 0.000 0.979 158 T CB 0.801 69.627 68.868 -0.071 0.000 0.967 158 T HN 0.434 nan 8.240 nan 0.000 0.441 159 L N 4.341 125.446 121.223 -0.196 0.000 2.264 159 L HA 0.523 4.863 4.340 -0.001 0.000 0.289 159 L C -0.294 176.317 176.870 -0.431 0.000 1.044 159 L CA -0.945 53.652 54.840 -0.406 0.000 0.807 159 L CB 0.875 42.577 42.059 -0.596 0.000 1.192 159 L HN 0.456 nan 8.230 nan 0.000 0.425 160 I N 4.057 124.408 120.570 -0.365 0.000 2.337 160 I HA 0.265 4.434 4.170 -0.001 0.000 0.285 160 I C -0.107 175.862 176.117 -0.246 0.000 1.041 160 I CA -0.184 61.011 61.300 -0.174 0.000 1.199 160 I CB 0.463 38.486 38.000 0.039 0.000 1.370 160 I HN 0.319 nan 8.210 nan 0.000 0.470 161 F N 3.854 123.685 119.950 -0.199 0.000 2.375 161 F HA 0.228 4.754 4.527 -0.001 0.000 0.333 161 F C 1.208 176.990 175.800 -0.030 0.000 1.104 161 F CA -0.302 57.563 58.000 -0.225 0.000 1.149 161 F CB 0.833 39.609 39.000 -0.374 0.000 1.190 161 F HN 0.375 nan 8.300 nan 0.000 0.533 162 D N 4.501 125.011 120.400 0.184 0.000 2.485 162 D HA 0.282 4.921 4.640 -0.001 0.000 0.221 162 D C -0.420 176.021 176.300 0.235 0.000 1.112 162 D CA 0.044 54.182 54.000 0.230 0.000 0.911 162 D CB 0.075 40.983 40.800 0.181 0.000 1.019 162 D HN 0.587 nan 8.370 nan 0.000 0.516 163 R N 1.348 121.982 120.500 0.224 0.000 0.926 163 R HA -0.163 4.177 4.340 -0.001 0.000 0.433 163 R C -0.649 175.598 176.300 -0.087 0.000 1.365 163 R CA -0.077 56.082 56.100 0.098 0.000 1.133 163 R CB -0.567 29.774 30.300 0.068 0.000 3.323 163 R HN 0.628 nan 8.270 nan 0.000 0.520 164 H N 3.606 122.579 119.070 -0.161 0.000 2.533 164 H HA 0.260 4.815 4.556 -0.001 0.000 0.343 164 H C -1.877 173.206 175.328 -0.408 0.000 1.160 164 H CA -2.112 53.735 56.048 -0.334 0.000 1.218 164 H CB 1.967 31.487 29.762 -0.404 0.000 1.566 164 H HN 0.197 nan 8.280 nan 0.000 0.522 165 P HA -0.204 nan 4.420 nan 0.000 0.218 165 P C 1.680 178.984 177.300 0.007 0.000 1.152 165 P CA 2.337 65.248 63.100 -0.315 0.000 0.857 165 P CB -0.130 31.332 31.700 -0.396 0.000 0.787 166 I N -4.136 116.561 120.570 0.212 0.000 2.530 166 I HA -0.196 3.974 4.170 -0.001 0.000 0.257 166 I C 2.016 178.196 176.117 0.106 0.000 1.179 166 I CA 1.556 62.941 61.300 0.141 0.000 1.440 166 I CB -1.118 36.934 38.000 0.086 0.000 1.087 166 I HN -0.169 nan 8.210 nan 0.000 0.440 167 A N 1.633 124.551 122.820 0.163 0.000 1.883 167 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 167 A C 2.540 180.309 177.584 0.309 0.000 1.186 167 A CA 2.263 54.479 52.037 0.299 0.000 0.624 167 A CB -0.956 18.258 19.000 0.356 0.000 0.822 167 A HN 0.602 nan 8.150 nan 0.000 0.444 168 A N -1.853 121.103 122.820 0.227 0.000 1.984 168 A HA 0.323 4.642 4.320 -0.001 0.000 0.214 168 A C 1.779 179.315 177.584 -0.081 0.000 1.173 168 A CA 0.932 53.030 52.037 0.102 0.000 0.673 168 A CB -0.167 18.944 19.000 0.184 0.000 0.830 168 A HN 0.352 nan 8.150 nan 0.000 0.453 169 L N -1.303 119.912 121.223 -0.012 0.000 2.446 169 L HA 0.190 4.530 4.340 -0.001 0.000 0.219 169 L C 1.745 178.607 176.870 -0.014 0.000 1.116 169 L CA 1.205 56.020 54.840 -0.042 0.000 0.844 169 L CB 0.101 42.218 42.059 0.097 0.000 0.970 169 L HN 0.509 nan 8.230 nan 0.000 0.457 170 L N -2.983 118.237 121.223 -0.005 0.000 2.692 170 L HA 0.097 4.436 4.340 -0.001 0.000 0.175 170 L C 2.192 179.039 176.870 -0.039 0.000 1.112 170 L CA 0.835 55.675 54.840 -0.001 0.000 0.908 170 L CB -0.428 41.624 42.059 -0.012 0.000 1.672 170 L HN -0.031 nan 8.230 nan 0.000 0.500 171 C N 0.221 119.468 119.300 -0.088 0.000 2.388 171 C HA -0.189 4.270 4.460 -0.001 0.000 0.277 171 C C 2.547 177.433 174.990 -0.175 0.000 1.210 171 C CA 1.530 60.407 59.018 -0.235 0.000 1.743 171 C CB -1.197 26.262 27.740 -0.468 0.000 2.047 171 C HN 0.652 nan 8.230 nan 0.000 0.458 172 Y N 0.904 121.175 120.300 -0.048 0.000 2.200 172 Y HA -0.045 4.504 4.550 -0.001 0.000 0.290 172 Y C 0.062 175.926 175.900 -0.061 0.000 1.137 172 Y CA 1.622 59.706 58.100 -0.027 0.000 1.163 172 Y CB -2.057 36.386 38.460 -0.029 0.000 0.988 172 Y HN 0.306 nan 8.280 nan 0.000 0.518 173 P HA -0.223 nan 4.420 nan 0.000 0.215 173 P C 1.451 178.796 177.300 0.076 0.000 1.153 173 P CA 2.457 65.556 63.100 -0.002 0.000 0.853 173 P CB -0.139 31.509 31.700 -0.087 0.000 0.788 174 A N -0.316 122.539 122.820 0.059 0.000 1.978 174 A HA -0.145 4.174 4.320 -0.001 0.000 0.220 174 A C 2.266 179.883 177.584 0.055 0.000 1.170 174 A CA 2.091 54.184 52.037 0.094 0.000 0.636 174 A CB -1.541 17.472 19.000 0.021 0.000 0.810 174 A HN 0.204 nan 8.150 nan 0.000 0.448 175 A N -0.499 122.297 122.820 -0.040 0.000 1.873 175 A HA -0.102 4.217 4.320 -0.001 0.000 0.215 175 A C 2.185 179.746 177.584 -0.039 0.000 1.186 175 A CA 1.331 53.322 52.037 -0.077 0.000 0.616 175 A CB -0.412 18.504 19.000 -0.141 0.000 0.823 175 A HN 0.356 nan 8.150 nan 0.000 0.442 176 R N -1.210 119.293 120.500 0.005 0.000 2.105 176 R HA -0.163 4.177 4.340 -0.001 0.000 0.239 176 R C 1.995 178.319 176.300 0.039 0.000 1.135 176 R CA 1.692 57.800 56.100 0.013 0.000 0.967 176 R CB -1.346 28.969 30.300 0.026 0.000 0.861 176 R HN 0.759 nan 8.270 nan 0.000 0.442 177 Y N 1.586 121.866 120.300 -0.033 0.000 2.165 177 Y HA -0.172 4.377 4.550 -0.001 0.000 0.286 177 Y C 2.023 177.887 175.900 -0.060 0.000 1.155 177 Y CA 1.373 59.451 58.100 -0.036 0.000 1.164 177 Y CB -0.607 37.829 38.460 -0.040 0.000 0.978 177 Y HN -0.054 nan 8.280 nan 0.000 0.513 178 L N -0.404 120.594 121.223 -0.374 0.000 2.141 178 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 178 L C 2.158 178.867 176.870 -0.268 0.000 1.094 178 L CA 0.989 55.563 54.840 -0.444 0.000 0.763 178 L CB -0.461 41.437 42.059 -0.267 0.000 0.908 178 L HN 0.301 nan 8.230 nan 0.000 0.437 179 M N -0.777 118.727 119.600 -0.159 0.000 2.618 179 M HA 0.122 4.601 4.480 -0.001 0.000 0.240 179 M C 1.579 177.827 176.300 -0.088 0.000 1.123 179 M CA 0.950 56.190 55.300 -0.100 0.000 1.060 179 M CB -0.583 31.982 32.600 -0.058 0.000 1.535 179 M HN 0.422 nan 8.290 nan 0.000 0.507 180 G N 0.645 109.382 108.800 -0.105 0.000 2.179 180 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 180 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 180 G C 0.758 175.653 174.900 -0.009 0.000 0.977 180 G CA 0.701 45.765 45.100 -0.060 0.000 0.641 180 G HN 0.561 nan 8.290 nan 0.000 0.533 181 S N -1.620 114.080 115.700 0.001 0.000 2.572 181 S HA 0.720 5.189 4.470 -0.001 0.000 0.228 181 S C 0.249 174.879 174.600 0.050 0.000 0.963 181 S CA 0.756 58.966 58.200 0.016 0.000 0.939 181 S CB 0.506 63.703 63.200 -0.005 0.000 0.804 181 S HN 0.774 nan 8.310 nan 0.000 0.480 182 M N 2.518 122.175 119.600 0.095 0.000 2.421 182 M HA 0.421 4.900 4.480 -0.001 0.000 0.287 182 M C -0.869 175.547 176.300 0.193 0.000 1.183 182 M CA -0.118 55.266 55.300 0.139 0.000 0.916 182 M CB 2.151 34.847 32.600 0.160 0.000 1.701 182 M HN 0.233 nan 8.290 nan 0.000 0.470 183 T N 1.545 116.174 114.554 0.126 0.000 2.913 183 T HA 0.560 4.909 4.350 -0.001 0.000 0.287 183 T C -2.177 172.494 174.700 -0.048 0.000 1.008 183 T CA -1.435 60.713 62.100 0.080 0.000 1.067 183 T CB 0.856 69.741 68.868 0.028 0.000 0.996 183 T HN 0.590 nan 8.240 nan 0.000 0.513 184 P HA -0.124 nan 4.420 nan 0.000 0.217 184 P C 1.170 178.314 177.300 -0.260 0.000 1.150 184 P CA 1.152 63.988 63.100 -0.439 0.000 0.832 184 P CB 0.165 31.558 31.700 -0.511 0.000 0.787 185 Q N 0.284 119.933 119.800 -0.253 0.000 2.170 185 Q HA -0.064 4.275 4.340 -0.001 0.000 0.203 185 Q C 2.456 178.402 176.000 -0.091 0.000 0.976 185 Q CA 1.952 57.627 55.803 -0.212 0.000 0.858 185 Q CB -1.148 27.526 28.738 -0.107 0.000 0.907 185 Q HN 0.240 nan 8.270 nan 0.000 0.433 186 A N 0.067 122.857 122.820 -0.050 0.000 1.898 186 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 186 A C 2.301 179.930 177.584 0.075 0.000 1.181 186 A CA 1.383 53.414 52.037 -0.011 0.000 0.620 186 A CB -0.761 18.284 19.000 0.075 0.000 0.819 186 A HN 0.219 nan 8.150 nan 0.000 0.442 187 V N 0.290 120.279 119.914 0.125 0.000 2.255 187 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 187 V C 2.511 178.667 176.094 0.103 0.000 1.051 187 V CA 2.032 64.463 62.300 0.218 0.000 1.018 187 V CB -0.849 31.082 31.823 0.180 0.000 0.641 187 V HN 0.575 nan 8.190 nan 0.000 0.445 188 L N -0.002 121.173 121.223 -0.079 0.000 2.265 188 L HA -0.126 4.214 4.340 -0.001 0.000 0.215 188 L C 2.586 179.415 176.870 -0.069 0.000 1.117 188 L CA 1.107 55.844 54.840 -0.171 0.000 0.782 188 L CB -0.705 41.212 42.059 -0.237 0.000 0.914 188 L HN 0.379 nan 8.230 nan 0.000 0.441 189 A N -0.208 122.565 122.820 -0.079 0.000 1.929 189 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 189 A C 1.946 179.436 177.584 -0.157 0.000 1.176 189 A CA 1.084 53.033 52.037 -0.146 0.000 0.628 189 A CB -0.533 18.311 19.000 -0.260 0.000 0.816 189 A HN 0.261 nan 8.150 nan 0.000 0.444 190 F N -0.194 119.749 119.950 -0.013 0.000 2.146 190 F HA -0.118 4.408 4.527 -0.002 0.000 0.298 190 F C 2.476 178.268 175.800 -0.014 0.000 1.096 190 F CA 1.315 59.315 58.000 -0.001 0.000 1.275 190 F CB -0.768 38.241 39.000 0.014 0.000 1.008 190 F HN 0.014 nan 8.300 nan 0.000 0.480 191 V N 0.178 120.175 119.914 0.138 0.000 2.252 191 V HA -0.363 3.756 4.120 -0.001 0.000 0.249 191 V C 2.582 178.687 176.094 0.018 0.000 1.056 191 V CA 2.006 64.324 62.300 0.030 0.000 1.022 191 V CB -1.353 30.414 31.823 -0.094 0.000 0.641 191 V HN 0.371 nan 8.190 nan 0.000 0.445 192 A N -0.967 121.855 122.820 0.003 0.000 2.131 192 A HA -0.101 4.218 4.320 -0.001 0.000 0.220 192 A C 2.022 179.618 177.584 0.019 0.000 1.158 192 A CA 1.475 53.519 52.037 0.010 0.000 0.665 192 A CB -0.447 18.559 19.000 0.009 0.000 0.795 192 A HN 0.573 nan 8.150 nan 0.000 0.460 193 L N -0.352 120.892 121.223 0.035 0.000 2.607 193 L HA 0.251 4.590 4.340 -0.001 0.000 0.228 193 L C -0.018 176.888 176.870 0.061 0.000 1.123 193 L CA -0.374 54.494 54.840 0.046 0.000 0.890 193 L CB -0.078 42.014 42.059 0.055 0.000 1.103 193 L HN 0.258 nan 8.230 nan 0.000 0.468 194 I N 3.142 123.749 120.570 0.062 0.000 2.668 194 I HA 0.023 4.192 4.170 -0.001 0.000 0.285 194 I C -1.602 174.536 176.117 0.035 0.000 1.168 194 I CA -1.465 59.868 61.300 0.055 0.000 1.424 194 I CB 0.115 38.144 38.000 0.048 0.000 1.377 194 I HN -0.096 nan 8.210 nan 0.000 0.560 195 P HA 0.145 nan 4.420 nan 0.000 0.269 195 P C -2.533 174.777 177.300 0.016 0.000 1.215 195 P CA -1.220 61.888 63.100 0.014 0.000 0.780 195 P CB -0.340 31.358 31.700 -0.002 0.000 0.898 196 P HA 0.015 nan 4.420 nan 0.000 0.264 196 P C -0.177 177.132 177.300 0.015 0.000 1.183 196 P CA 0.659 63.766 63.100 0.012 0.000 0.763 196 P CB -0.202 31.504 31.700 0.010 0.000 0.807 197 T N 4.249 118.808 114.554 0.008 0.000 2.769 197 T HA 0.165 4.515 4.350 -0.001 0.000 0.293 197 T C 0.650 175.361 174.700 0.018 0.000 0.931 197 T CA -0.228 61.874 62.100 0.003 0.000 1.139 197 T CB -0.224 68.621 68.868 -0.038 0.000 0.881 197 T HN 0.184 nan 8.240 nan 0.000 0.532 198 L N 4.880 126.128 121.223 0.042 0.000 2.453 198 L HA 0.302 4.641 4.340 -0.001 0.000 0.261 198 L C -1.850 175.069 176.870 0.083 0.000 1.179 198 L CA -2.264 52.615 54.840 0.066 0.000 0.813 198 L CB 0.284 42.396 42.059 0.089 0.000 1.110 198 L HN 0.338 nan 8.230 nan 0.000 0.466 199 P HA 0.066 nan 4.420 nan 0.000 0.269 199 P C 0.348 177.746 177.300 0.163 0.000 1.209 199 P CA 0.352 63.522 63.100 0.116 0.000 0.776 199 P CB 0.621 32.381 31.700 0.100 0.000 0.876 200 G N 1.232 110.167 108.800 0.224 0.000 2.179 200 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.257 200 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.257 200 G C 0.199 175.299 174.900 0.333 0.000 1.010 200 G CA 0.071 45.330 45.100 0.265 0.000 0.736 200 G HN 0.567 nan 8.290 nan 0.000 0.513 201 T N 1.986 116.723 114.554 0.305 0.000 2.848 201 T HA 0.278 4.627 4.350 -0.001 0.000 0.283 201 T C 0.429 175.344 174.700 0.358 0.000 0.919 201 T CA -0.129 62.150 62.100 0.299 0.000 1.071 201 T CB 0.044 68.942 68.868 0.050 0.000 0.912 201 T HN 0.375 nan 8.240 nan 0.000 0.570 202 N N 4.241 123.240 118.700 0.498 0.000 2.422 202 N HA 0.364 5.103 4.740 -0.001 0.000 0.266 202 N C -0.583 175.239 175.510 0.520 0.000 1.007 202 N CA -0.302 53.075 53.050 0.546 0.000 0.941 202 N CB 1.736 40.499 38.487 0.459 0.000 1.115 202 N HN 0.499 nan 8.380 nan 0.000 0.492 203 I N 2.197 123.014 120.570 0.413 0.000 2.389 203 I HA 0.212 4.381 4.170 -0.001 0.000 0.288 203 I C -0.268 176.069 176.117 0.366 0.000 0.999 203 I CA -0.920 60.574 61.300 0.323 0.000 1.129 203 I CB 1.881 39.941 38.000 0.100 0.000 1.288 203 I HN 0.038 nan 8.210 nan 0.000 0.444 204 V N 7.616 127.736 119.914 0.344 0.000 2.318 204 V HA 0.336 4.456 4.120 -0.001 0.000 0.271 204 V C 0.305 176.543 176.094 0.239 0.000 1.030 204 V CA -0.433 62.050 62.300 0.305 0.000 0.844 204 V CB 0.754 32.711 31.823 0.223 0.000 1.015 204 V HN 0.494 nan 8.190 nan 0.000 0.460 205 L N 3.816 125.164 121.223 0.210 0.000 2.399 205 L HA 0.712 5.051 4.340 -0.001 0.000 0.266 205 L C 1.006 177.983 176.870 0.179 0.000 1.114 205 L CA -0.142 54.800 54.840 0.169 0.000 0.804 205 L CB 1.170 43.327 42.059 0.164 0.000 1.146 205 L HN 0.688 nan 8.230 nan 0.000 0.451 206 G N 0.560 109.474 108.800 0.191 0.000 2.461 206 G HA2 0.701 4.660 3.960 -0.001 0.000 0.329 206 G HA3 0.701 4.660 3.960 -0.001 0.000 0.329 206 G C -1.290 173.719 174.900 0.182 0.000 1.170 206 G CA -0.416 44.896 45.100 0.354 0.000 0.935 206 G HN 0.751 nan 8.290 nan 0.000 0.492 207 A N -0.112 122.844 122.820 0.226 0.000 2.374 207 A HA 0.777 5.096 4.320 -0.001 0.000 0.305 207 A C -1.394 176.258 177.584 0.112 0.000 1.053 207 A CA -0.526 51.575 52.037 0.107 0.000 0.726 207 A CB 1.838 20.883 19.000 0.075 0.000 1.229 207 A HN 1.552 nan 8.150 nan 0.000 0.431 208 L N 3.606 124.846 121.223 0.027 0.000 2.705 208 L HA 0.571 4.910 4.340 -0.001 0.000 0.260 208 L C -2.663 174.214 176.870 0.011 0.000 0.921 208 L CA -0.819 54.027 54.840 0.011 0.000 0.948 208 L CB 2.035 44.052 42.059 -0.071 0.000 1.427 208 L HN 0.572 nan 8.230 nan 0.000 0.432 209 P HA 0.023 nan 4.420 nan 0.000 0.267 209 P C 0.286 177.628 177.300 0.070 0.000 1.201 209 P CA 0.104 63.230 63.100 0.044 0.000 0.775 209 P CB 0.851 32.573 31.700 0.037 0.000 0.854 210 E N 1.364 121.604 120.200 0.067 0.000 2.049 210 E HA -0.268 4.081 4.350 -0.001 0.000 0.198 210 E C 1.420 178.061 176.600 0.068 0.000 1.007 210 E CA 2.040 58.486 56.400 0.076 0.000 0.809 210 E CB -0.122 29.601 29.700 0.038 0.000 0.749 210 E HN 0.520 nan 8.360 nan 0.000 0.450 211 D N 0.153 120.580 120.400 0.045 0.000 2.104 211 D HA -0.246 4.393 4.640 -0.001 0.000 0.194 211 D C 1.928 178.257 176.300 0.048 0.000 0.994 211 D CA 1.106 55.127 54.000 0.035 0.000 0.830 211 D CB -0.581 40.234 40.800 0.025 0.000 0.959 211 D HN 0.230 nan 8.370 nan 0.000 0.452 212 R N -0.300 120.236 120.500 0.060 0.000 2.148 212 R HA -0.073 4.266 4.340 -0.001 0.000 0.227 212 R C 2.502 178.865 176.300 0.105 0.000 1.103 212 R CA 0.813 56.951 56.100 0.064 0.000 0.983 212 R CB -0.578 29.753 30.300 0.052 0.000 0.874 212 R HN 0.550 nan 8.270 nan 0.000 0.451 213 H N 0.690 119.751 119.070 -0.015 0.000 2.326 213 H HA -0.024 4.532 4.556 -0.001 0.000 0.301 213 H C 2.156 177.467 175.328 -0.029 0.000 1.081 213 H CA 1.214 57.240 56.048 -0.036 0.000 1.334 213 H CB 0.152 29.883 29.762 -0.052 0.000 1.385 213 H HN 0.061 nan 8.280 nan 0.000 0.504 214 I N 0.937 121.520 120.570 0.022 0.000 2.163 214 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 214 I C 1.909 178.022 176.117 -0.006 0.000 1.085 214 I CA 1.479 62.746 61.300 -0.055 0.000 1.347 214 I CB -0.314 37.663 38.000 -0.039 0.000 1.044 214 I HN 0.361 nan 8.210 nan 0.000 0.408 215 D N 0.861 121.276 120.400 0.024 0.000 2.092 215 D HA -0.180 4.459 4.640 -0.001 0.000 0.193 215 D C 2.325 178.646 176.300 0.035 0.000 0.994 215 D CA 1.406 55.421 54.000 0.026 0.000 0.828 215 D CB -0.290 40.528 40.800 0.030 0.000 0.963 215 D HN 0.246 nan 8.370 nan 0.000 0.450 216 R N -0.235 120.301 120.500 0.060 0.000 2.152 216 R HA -0.043 4.296 4.340 -0.001 0.000 0.232 216 R C 2.125 178.467 176.300 0.069 0.000 1.117 216 R CA 0.322 56.461 56.100 0.065 0.000 0.981 216 R CB -0.319 30.027 30.300 0.076 0.000 0.870 216 R HN 0.135 nan 8.270 nan 0.000 0.451 217 L N 0.608 121.870 121.223 0.065 0.000 2.093 217 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 217 L C 2.119 179.001 176.870 0.020 0.000 1.085 217 L CA 1.788 56.649 54.840 0.035 0.000 0.755 217 L CB -0.621 41.397 42.059 -0.068 0.000 0.904 217 L HN 0.134 nan 8.230 nan 0.000 0.435 218 A N -0.475 122.350 122.820 0.008 0.000 1.855 218 A HA -0.158 4.162 4.320 -0.001 0.000 0.215 218 A C 2.140 179.728 177.584 0.006 0.000 1.191 218 A CA 1.567 53.604 52.037 0.001 0.000 0.613 218 A CB -0.484 18.516 19.000 -0.001 0.000 0.829 218 A HN 0.385 nan 8.150 nan 0.000 0.442 219 K N -0.629 119.781 120.400 0.016 0.000 2.152 219 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 219 K C 0.742 177.353 176.600 0.019 0.000 1.048 219 K CA 0.695 56.992 56.287 0.017 0.000 0.933 219 K CB -0.149 32.364 32.500 0.022 0.000 0.721 219 K HN 0.216 nan 8.250 nan 0.000 0.447 220 R N 1.677 122.193 120.500 0.027 0.000 2.412 220 R HA 0.187 4.526 4.340 -0.001 0.000 0.304 220 R C -1.147 175.168 176.300 0.026 0.000 1.066 220 R CA -0.345 55.774 56.100 0.032 0.000 0.923 220 R CB 0.895 31.225 30.300 0.051 0.000 1.156 220 R HN -0.075 nan 8.270 nan 0.000 0.513 221 Q N 2.689 122.489 119.800 -0.001 0.000 2.368 221 Q HA 0.374 4.713 4.340 -0.001 0.000 0.263 221 Q C -0.710 175.268 176.000 -0.038 0.000 1.009 221 Q CA -0.675 55.105 55.803 -0.038 0.000 0.818 221 Q CB 1.085 29.783 28.738 -0.066 0.000 1.239 221 Q HN 0.227 nan 8.270 nan 0.000 0.464 222 R N 3.548 124.026 120.500 -0.037 0.000 2.756 222 R HA 0.116 4.456 4.340 -0.001 0.000 0.264 222 R C -2.053 174.227 176.300 -0.033 0.000 1.026 222 R CA -0.978 55.120 56.100 -0.004 0.000 1.121 222 R CB -0.061 30.257 30.300 0.031 0.000 0.999 222 R HN 0.488 nan 8.270 nan 0.000 0.449 223 P HA -0.013 nan 4.420 nan 0.000 0.254 223 P C 0.133 177.427 177.300 -0.011 0.000 1.186 223 P CA 0.937 64.037 63.100 -0.002 0.000 0.868 223 P CB 0.256 31.970 31.700 0.023 0.000 0.856 224 G N 2.216 110.988 108.800 -0.046 0.000 2.184 224 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.206 224 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.206 224 G C 0.052 174.879 174.900 -0.122 0.000 0.995 224 G CA -0.441 44.633 45.100 -0.043 0.000 0.651 224 G HN 0.510 nan 8.290 nan 0.000 0.511 225 E N -0.006 120.025 120.200 -0.281 0.000 2.371 225 E HA 0.623 4.972 4.350 -0.001 0.000 0.257 225 E C 0.357 176.650 176.600 -0.512 0.000 1.134 225 E CA -0.225 55.733 56.400 -0.737 0.000 0.919 225 E CB 0.655 29.946 29.700 -0.681 0.000 1.025 225 E HN 0.286 nan 8.360 nan 0.000 0.438 226 R N 1.044 121.163 120.500 -0.634 0.000 2.574 226 R HA 0.243 4.582 4.340 -0.001 0.000 0.288 226 R C -1.224 174.989 176.300 -0.145 0.000 1.004 226 R CA -1.032 54.933 56.100 -0.225 0.000 0.895 226 R CB 1.215 31.487 30.300 -0.047 0.000 1.191 226 R HN 0.282 nan 8.270 nan 0.000 0.444 227 L N 3.051 124.227 121.223 -0.078 0.000 2.597 227 L HA 0.061 4.401 4.340 -0.001 0.000 0.271 227 L C -0.527 176.370 176.870 0.046 0.000 1.157 227 L CA 0.993 55.822 54.840 -0.019 0.000 0.928 227 L CB 0.019 42.065 42.059 -0.022 0.000 1.216 227 L HN 0.479 nan 8.230 nan 0.000 0.481 228 D N 4.521 124.984 120.400 0.105 0.000 2.421 228 D HA 0.143 4.782 4.640 -0.001 0.000 0.254 228 D C 0.669 177.021 176.300 0.086 0.000 1.238 228 D CA -0.503 53.574 54.000 0.127 0.000 0.919 228 D CB 0.983 41.915 40.800 0.220 0.000 1.152 228 D HN 0.270 nan 8.370 nan 0.000 0.552 229 L N 2.720 123.965 121.223 0.037 0.000 2.141 229 L HA 0.032 4.371 4.340 -0.001 0.000 0.209 229 L C 2.453 179.323 176.870 0.001 0.000 1.094 229 L CA 1.173 56.013 54.840 0.000 0.000 0.763 229 L CB -1.812 40.240 42.059 -0.012 0.000 0.908 229 L HN 0.475 nan 8.230 nan 0.000 0.437 230 A N -0.440 122.388 122.820 0.014 0.000 1.908 230 A HA -0.280 4.039 4.320 -0.001 0.000 0.218 230 A C 2.350 179.936 177.584 0.003 0.000 1.181 230 A CA 2.189 54.226 52.037 0.001 0.000 0.627 230 A CB -0.489 18.512 19.000 0.002 0.000 0.818 230 A HN 0.368 nan 8.150 nan 0.000 0.445 231 M N -0.949 118.675 119.600 0.041 0.000 2.175 231 M HA 0.003 4.482 4.480 -0.001 0.000 0.264 231 M C 1.817 178.143 176.300 0.043 0.000 1.063 231 M CA 1.440 56.778 55.300 0.063 0.000 1.119 231 M CB -0.627 32.066 32.600 0.155 0.000 1.377 231 M HN 0.309 nan 8.290 nan 0.000 0.415 232 L N 0.226 121.459 121.223 0.015 0.000 2.079 232 L HA -0.065 4.275 4.340 -0.001 0.000 0.210 232 L C 2.266 179.094 176.870 -0.071 0.000 1.081 232 L CA 2.153 56.939 54.840 -0.090 0.000 0.752 232 L CB -1.001 40.957 42.059 -0.170 0.000 0.896 232 L HN 0.361 nan 8.230 nan 0.000 0.433 233 A N -0.964 121.829 122.820 -0.043 0.000 1.897 233 A HA 0.023 4.342 4.320 -0.001 0.000 0.215 233 A C 2.420 179.984 177.584 -0.034 0.000 1.181 233 A CA 1.367 53.384 52.037 -0.033 0.000 0.620 233 A CB -1.007 17.974 19.000 -0.032 0.000 0.821 233 A HN 0.509 nan 8.150 nan 0.000 0.443 234 A N -0.207 122.588 122.820 -0.043 0.000 1.877 234 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 234 A C 2.071 179.617 177.584 -0.063 0.000 1.186 234 A CA 1.715 53.715 52.037 -0.062 0.000 0.620 234 A CB -0.590 18.367 19.000 -0.072 0.000 0.822 234 A HN 0.531 nan 8.150 nan 0.000 0.443 235 I N -0.139 120.396 120.570 -0.060 0.000 2.226 235 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 235 I C 2.418 178.568 176.117 0.055 0.000 1.100 235 I CA 1.405 62.664 61.300 -0.070 0.000 1.374 235 I CB -0.406 37.531 38.000 -0.104 0.000 1.057 235 I HN 0.260 nan 8.210 nan 0.000 0.413 236 R N -0.338 120.183 120.500 0.034 0.000 2.081 236 R HA -0.171 4.169 4.340 -0.001 0.000 0.235 236 R C 2.490 178.830 176.300 0.067 0.000 1.131 236 R CA 1.660 57.803 56.100 0.070 0.000 0.960 236 R CB -0.456 29.879 30.300 0.058 0.000 0.856 236 R HN 0.350 nan 8.270 nan 0.000 0.436 237 R N 0.688 121.198 120.500 0.016 0.000 2.081 237 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 237 R C 1.992 178.278 176.300 -0.022 0.000 1.131 237 R CA 1.286 57.381 56.100 -0.008 0.000 0.960 237 R CB -0.202 30.075 30.300 -0.038 0.000 0.856 237 R HN 0.027 nan 8.270 nan 0.000 0.436 238 V N 0.362 120.246 119.914 -0.050 0.000 2.295 238 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 238 V C 1.887 177.904 176.094 -0.128 0.000 1.049 238 V CA 1.819 64.046 62.300 -0.123 0.000 1.024 238 V CB -0.641 31.062 31.823 -0.201 0.000 0.648 238 V HN 0.361 nan 8.190 nan 0.000 0.447 239 Y N 1.137 121.398 120.300 -0.066 0.000 2.333 239 Y HA -0.089 4.460 4.550 -0.001 0.000 0.290 239 Y C 2.407 178.294 175.900 -0.020 0.000 1.144 239 Y CA 1.460 59.539 58.100 -0.035 0.000 1.228 239 Y CB -0.825 37.623 38.460 -0.021 0.000 0.985 239 Y HN 0.276 nan 8.280 nan 0.000 0.542 240 G N -0.344 108.525 108.800 0.115 0.000 2.394 240 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.214 240 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.214 240 G C 1.635 176.550 174.900 0.025 0.000 1.176 240 G CA 0.804 45.945 45.100 0.067 0.000 0.786 240 G HN 0.330 nan 8.290 nan 0.000 0.533 241 L N -0.068 121.147 121.223 -0.014 0.000 2.081 241 L HA -0.099 4.240 4.340 -0.001 0.000 0.212 241 L C 2.723 179.558 176.870 -0.059 0.000 1.080 241 L CA 0.735 55.548 54.840 -0.046 0.000 0.754 241 L CB -0.549 41.459 42.059 -0.084 0.000 0.893 241 L HN 0.254 nan 8.230 nan 0.000 0.433 242 L N 0.442 121.621 121.223 -0.073 0.000 1.976 242 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 242 L C 2.721 179.576 176.870 -0.025 0.000 1.071 242 L CA 2.117 56.906 54.840 -0.084 0.000 0.746 242 L CB -0.749 41.233 42.059 -0.128 0.000 0.890 242 L HN 0.128 nan 8.230 nan 0.000 0.432 243 A N -0.241 122.591 122.820 0.020 0.000 1.917 243 A HA -0.270 4.049 4.320 -0.001 0.000 0.219 243 A C 2.104 179.711 177.584 0.039 0.000 1.182 243 A CA 2.141 54.199 52.037 0.034 0.000 0.633 243 A CB -0.969 18.066 19.000 0.058 0.000 0.819 243 A HN 0.669 nan 8.150 nan 0.000 0.448 244 N N -0.363 118.363 118.700 0.044 0.000 2.120 244 N HA -0.099 4.640 4.740 -0.001 0.000 0.188 244 N C 1.745 177.326 175.510 0.118 0.000 1.024 244 N CA 1.878 54.972 53.050 0.074 0.000 0.852 244 N CB -0.928 37.592 38.487 0.054 0.000 1.003 244 N HN 0.510 nan 8.380 nan 0.000 0.424 245 T N 1.092 115.688 114.554 0.070 0.000 2.720 245 T HA -0.071 4.278 4.350 -0.001 0.000 0.268 245 T C 2.158 176.973 174.700 0.191 0.000 1.037 245 T CA 0.913 63.087 62.100 0.123 0.000 1.144 245 T CB -0.337 68.492 68.868 -0.066 0.000 0.864 245 T HN -0.024 nan 8.240 nan 0.000 0.444 246 V N 1.326 121.291 119.914 0.085 0.000 2.237 246 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 246 V C 2.604 178.744 176.094 0.076 0.000 1.046 246 V CA 2.042 64.373 62.300 0.052 0.000 1.007 246 V CB -0.608 31.207 31.823 -0.014 0.000 0.638 246 V HN 0.355 nan 8.190 nan 0.000 0.445 247 R N -0.760 119.789 120.500 0.083 0.000 2.103 247 R HA -0.275 4.064 4.340 -0.001 0.000 0.234 247 R C 2.420 178.797 176.300 0.128 0.000 1.132 247 R CA 2.543 58.694 56.100 0.084 0.000 0.925 247 R CB -0.810 29.543 30.300 0.089 0.000 0.842 247 R HN 0.566 nan 8.270 nan 0.000 0.430 248 Y N 1.178 121.521 120.300 0.072 0.000 2.096 248 Y HA -0.314 4.235 4.550 -0.001 0.000 0.278 248 Y C 1.836 177.795 175.900 0.099 0.000 1.192 248 Y CA 2.238 60.396 58.100 0.097 0.000 1.143 248 Y CB -0.437 38.118 38.460 0.158 0.000 0.963 248 Y HN 0.136 nan 8.280 nan 0.000 0.505 249 L N -0.142 121.122 121.223 0.067 0.000 2.027 249 L HA -0.252 4.087 4.340 -0.001 0.000 0.206 249 L C 2.515 179.342 176.870 -0.072 0.000 1.074 249 L CA 1.764 56.581 54.840 -0.039 0.000 0.745 249 L CB -0.699 41.440 42.059 0.134 0.000 0.898 249 L HN 0.286 nan 8.230 nan 0.000 0.433 250 Q N -1.163 118.626 119.800 -0.020 0.000 2.439 250 Q HA -0.140 4.199 4.340 -0.001 0.000 0.211 250 Q C 1.484 177.460 176.000 -0.039 0.000 0.978 250 Q CA 0.687 56.476 55.803 -0.024 0.000 0.897 250 Q CB -0.073 28.660 28.738 -0.008 0.000 0.956 250 Q HN 0.515 nan 8.270 nan 0.000 0.483 251 C N 0.344 119.604 119.300 -0.066 0.000 2.492 251 C HA 0.355 4.814 4.460 -0.001 0.000 0.317 251 C C 1.264 176.180 174.990 -0.123 0.000 1.347 251 C CA 0.144 59.121 59.018 -0.069 0.000 1.759 251 C CB -0.751 26.963 27.740 -0.043 0.000 2.127 251 C HN 0.731 nan 8.230 nan 0.000 0.579 252 G N 0.962 109.678 108.800 -0.141 0.000 2.137 252 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.237 252 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.237 252 G C 0.332 175.072 174.900 -0.267 0.000 1.002 252 G CA -0.001 45.005 45.100 -0.158 0.000 0.702 252 G HN 0.815 nan 8.290 nan 0.000 0.515 253 G N -0.468 108.044 108.800 -0.480 0.000 2.442 253 G HA2 0.533 4.492 3.960 -0.001 0.000 0.249 253 G HA3 0.533 4.492 3.960 -0.001 0.000 0.249 253 G C 0.170 174.820 174.900 -0.417 0.000 1.263 253 G CA 0.837 45.389 45.100 -0.914 0.000 0.846 253 G HN 1.280 nan 8.290 nan 0.000 0.555 254 S N 2.594 118.167 115.700 -0.211 0.000 2.746 254 S HA 0.251 4.720 4.470 -0.001 0.000 0.273 254 S C 0.940 175.530 174.600 -0.016 0.000 1.172 254 S CA -0.874 57.270 58.200 -0.092 0.000 1.116 254 S CB 0.095 63.209 63.200 -0.142 0.000 1.057 254 S HN 0.766 nan 8.310 nan 0.000 0.483 255 W N 6.051 127.300 121.300 -0.086 0.000 2.341 255 W HA -0.177 4.482 4.660 -0.002 0.000 0.283 255 W C 0.858 177.330 176.519 -0.079 0.000 1.215 255 W CA 0.770 57.949 57.345 -0.278 0.000 1.211 255 W CB -0.492 28.278 29.460 -1.151 0.000 1.131 255 W HN 0.638 nan 8.180 nan 0.000 0.552 256 R N 1.328 121.150 120.500 -1.131 0.000 2.090 256 R HA -0.146 4.193 4.340 -0.001 0.000 0.228 256 R C 2.393 178.485 176.300 -0.347 0.000 1.110 256 R CA 2.115 57.589 56.100 -1.044 0.000 0.973 256 R CB -0.410 29.246 30.300 -1.074 0.000 0.869 256 R HN 0.476 nan 8.270 nan 0.000 0.440 257 E N 0.032 120.107 120.200 -0.208 0.000 2.299 257 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 257 E C 0.486 177.105 176.600 0.032 0.000 0.998 257 E CA 0.901 57.257 56.400 -0.072 0.000 0.851 257 E CB 0.199 29.857 29.700 -0.071 0.000 0.795 257 E HN 0.175 nan 8.360 nan 0.000 0.492 258 D N -0.019 120.439 120.400 0.097 0.000 2.360 258 D HA -0.032 4.607 4.640 -0.001 0.000 0.210 258 D C 0.926 177.354 176.300 0.214 0.000 1.047 258 D CA -0.063 54.033 54.000 0.160 0.000 0.854 258 D CB -0.410 40.525 40.800 0.225 0.000 0.936 258 D HN 0.333 nan 8.370 nan 0.000 0.514 259 W N 2.004 123.332 121.300 0.047 0.000 2.325 259 W HA -0.208 4.452 4.660 -0.001 0.000 0.299 259 W C 1.767 178.334 176.519 0.079 0.000 1.215 259 W CA 1.647 59.060 57.345 0.112 0.000 1.244 259 W CB -0.109 29.430 29.460 0.132 0.000 1.140 259 W HN 0.056 nan 8.180 nan 0.000 0.523 260 G N 0.118 108.982 108.800 0.107 0.000 2.448 260 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.219 260 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.219 260 G C 1.351 176.207 174.900 -0.073 0.000 1.127 260 G CA 0.760 45.857 45.100 -0.006 0.000 0.766 260 G HN 0.401 nan 8.290 nan 0.000 0.552 261 Q N -0.500 119.275 119.800 -0.041 0.000 2.224 261 Q HA 0.102 4.442 4.340 -0.001 0.000 0.203 261 Q C 2.486 178.419 176.000 -0.111 0.000 0.970 261 Q CA 0.554 56.333 55.803 -0.040 0.000 0.865 261 Q CB -0.121 28.632 28.738 0.025 0.000 0.922 261 Q HN 0.459 nan 8.270 nan 0.000 0.445 262 L N -0.258 120.827 121.223 -0.230 0.000 2.095 262 L HA -0.026 4.313 4.340 -0.001 0.000 0.204 262 L C 1.156 177.833 176.870 -0.321 0.000 1.080 262 L CA 0.326 54.973 54.840 -0.323 0.000 0.759 262 L CB -0.073 41.627 42.059 -0.598 0.000 0.914 262 L HN -0.052 nan 8.230 nan 0.000 0.439 263 S N 1.025 116.495 115.700 -0.383 0.000 3.797 263 S HA 0.300 4.769 4.470 -0.001 0.000 0.187 263 S C 0.416 174.941 174.600 -0.126 0.000 1.165 263 S CA 0.156 58.207 58.200 -0.248 0.000 1.013 263 S CB -0.844 62.232 63.200 -0.207 0.000 1.456 263 S HN 0.503 nan 8.310 nan 0.000 0.442 281 R N 2.481 123.060 120.500 0.132 0.000 2.587 281 R HA 0.386 4.726 4.340 -0.001 0.000 0.283 281 R C -2.566 173.894 176.300 0.266 0.000 1.472 281 R CA -1.436 54.756 56.100 0.154 0.000 1.578 281 R CB 0.984 31.365 30.300 0.135 0.000 1.130 281 R HN 0.294 nan 8.270 nan 0.000 0.602 282 P HA 0.112 nan 4.420 nan 0.000 0.271 282 P C -0.464 177.072 177.300 0.394 0.000 1.220 282 P CA -0.157 63.118 63.100 0.292 0.000 0.768 282 P CB 0.840 32.661 31.700 0.202 0.000 0.848 283 H N 1.247 120.377 119.070 0.100 0.000 2.505 283 H HA 0.212 4.767 4.556 -0.001 0.000 0.358 283 H C 1.589 176.846 175.328 -0.118 0.000 1.304 283 H CA -0.753 55.348 56.048 0.088 0.000 1.393 283 H CB 0.383 30.183 29.762 0.063 0.000 1.591 283 H HN 0.342 nan 8.280 nan 0.000 0.595 284 I N 0.511 121.037 120.570 -0.073 0.000 2.145 284 I HA -0.259 3.911 4.170 -0.001 0.000 0.244 284 I C 2.146 178.216 176.117 -0.078 0.000 1.075 284 I CA 2.084 63.220 61.300 -0.273 0.000 1.332 284 I CB -0.555 37.418 38.000 -0.046 0.000 1.033 284 I HN 0.811 nan 8.210 nan 0.000 0.410 285 G N -0.140 108.657 108.800 -0.005 0.000 2.499 285 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.221 285 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.221 285 G C 1.023 175.910 174.900 -0.020 0.000 1.109 285 G CA 1.125 46.216 45.100 -0.015 0.000 0.749 285 G HN 0.495 nan 8.290 nan 0.000 0.568 286 D N 0.182 120.573 120.400 -0.015 0.000 2.342 286 D HA 0.081 4.720 4.640 -0.001 0.000 0.221 286 D C 1.252 177.536 176.300 -0.026 0.000 1.101 286 D CA 0.536 54.529 54.000 -0.012 0.000 0.837 286 D CB 0.364 41.176 40.800 0.020 0.000 0.938 286 D HN 0.439 nan 8.370 nan 0.000 0.508 287 T N -3.248 111.280 114.554 -0.042 0.000 2.940 287 T HA 0.395 4.744 4.350 -0.001 0.000 0.288 287 T C 1.481 176.128 174.700 -0.089 0.000 1.045 287 T CA -0.746 61.317 62.100 -0.061 0.000 1.018 287 T CB 1.420 70.256 68.868 -0.053 0.000 1.151 287 T HN -0.185 nan 8.240 nan 0.000 0.529 288 L N -0.359 120.742 121.223 -0.204 0.000 2.189 288 L HA -0.048 4.292 4.340 -0.001 0.000 0.214 288 L C 2.235 179.022 176.870 -0.139 0.000 1.097 288 L CA 1.383 56.093 54.840 -0.218 0.000 0.764 288 L CB -0.790 41.115 42.059 -0.256 0.000 0.900 288 L HN 0.618 nan 8.230 nan 0.000 0.436 289 F N 0.102 120.120 119.950 0.114 0.000 2.202 289 F HA -0.257 4.269 4.527 -0.002 0.000 0.301 289 F C 2.799 178.715 175.800 0.192 0.000 1.082 289 F CA 1.644 59.780 58.000 0.228 0.000 1.313 289 F CB -1.591 37.562 39.000 0.256 0.000 1.024 289 F HN 0.234 nan 8.300 nan 0.000 0.495 290 T N -1.255 113.405 114.554 0.178 0.000 2.759 290 T HA -0.204 4.146 4.350 -0.001 0.000 0.269 290 T C 2.020 176.701 174.700 -0.031 0.000 1.042 290 T CA 1.345 63.469 62.100 0.040 0.000 1.140 290 T CB -0.951 67.901 68.868 -0.027 0.000 0.864 290 T HN 0.329 nan 8.240 nan 0.000 0.455 291 L N -0.524 120.590 121.223 -0.181 0.000 2.079 291 L HA 0.014 4.354 4.340 -0.001 0.000 0.210 291 L C 2.095 178.734 176.870 -0.385 0.000 1.081 291 L CA 1.389 56.030 54.840 -0.331 0.000 0.752 291 L CB -0.883 40.785 42.059 -0.651 0.000 0.896 291 L HN 0.216 nan 8.230 nan 0.000 0.433 292 F N -0.301 119.711 119.950 0.104 0.000 2.769 292 F HA 0.080 4.607 4.527 -0.001 0.000 0.304 292 F C 1.589 177.518 175.800 0.215 0.000 1.158 292 F CA 0.119 58.156 58.000 0.062 0.000 1.398 292 F CB -0.573 38.416 39.000 -0.018 0.000 1.094 292 F HN -0.064 nan 8.300 nan 0.000 0.553 293 R N 1.477 122.161 120.500 0.308 0.000 4.231 293 R HA 0.558 4.897 4.340 -0.001 0.000 0.250 293 R C -0.438 175.961 176.300 0.165 0.000 1.600 293 R CA -0.184 56.096 56.100 0.299 0.000 1.523 293 R CB -0.392 29.917 30.300 0.014 0.000 1.422 293 R HN 0.148 nan 8.270 nan 0.000 0.759 294 A N 1.849 124.768 122.820 0.166 0.000 2.320 294 A HA 0.490 4.810 4.320 -0.001 0.000 0.334 294 A C -2.044 175.610 177.584 0.116 0.000 1.147 294 A CA -1.802 50.308 52.037 0.122 0.000 0.820 294 A CB 1.187 20.258 19.000 0.120 0.000 1.218 294 A HN 0.304 nan 8.150 nan 0.000 0.482 295 P HA -0.147 nan 4.420 nan 0.000 0.218 295 P C 0.683 178.055 177.300 0.119 0.000 1.148 295 P CA 1.446 64.607 63.100 0.102 0.000 0.822 295 P CB 0.221 31.966 31.700 0.076 0.000 0.784 296 E N -0.773 119.478 120.200 0.085 0.000 2.204 296 E HA -0.102 4.247 4.350 -0.001 0.000 0.195 296 E C 1.575 178.233 176.600 0.097 0.000 0.990 296 E CA 0.882 57.323 56.400 0.068 0.000 0.821 296 E CB -0.653 29.047 29.700 -0.000 0.000 0.750 296 E HN 0.298 nan 8.360 nan 0.000 0.477 297 L N -0.239 121.032 121.223 0.081 0.000 2.585 297 L HA 0.162 4.501 4.340 -0.001 0.000 0.226 297 L C -0.116 177.023 176.870 0.448 0.000 1.113 297 L CA -0.399 54.526 54.840 0.141 0.000 0.876 297 L CB 0.230 42.225 42.059 -0.108 0.000 1.072 297 L HN 0.065 nan 8.230 nan 0.000 0.468 298 L N 0.757 122.168 121.223 0.313 0.000 2.292 298 L HA 0.477 4.816 4.340 -0.001 0.000 0.284 298 L C 0.646 177.524 176.870 0.013 0.000 1.065 298 L CA -0.141 54.803 54.840 0.172 0.000 0.806 298 L CB 1.131 43.280 42.059 0.150 0.000 1.175 298 L HN -0.047 nan 8.230 nan 0.000 0.431 299 A N 6.593 129.129 122.820 -0.473 0.000 2.310 299 A HA 0.473 4.792 4.320 -0.001 0.000 0.260 299 A C -1.370 176.095 177.584 -0.197 0.000 1.112 299 A CA -0.678 50.916 52.037 -0.738 0.000 0.804 299 A CB -0.488 17.955 19.000 -0.929 0.000 1.081 299 A HN 0.732 nan 8.150 nan 0.000 0.499 300 P HA -0.160 nan 4.420 nan 0.000 0.218 300 P C 0.545 177.826 177.300 -0.030 0.000 1.149 300 P CA 1.380 64.466 63.100 -0.023 0.000 0.817 300 P CB -0.224 31.477 31.700 0.001 0.000 0.785 301 N N -0.436 118.228 118.700 -0.061 0.000 2.501 301 N HA -0.003 4.736 4.740 -0.001 0.000 0.195 301 N C 1.340 176.842 175.510 -0.013 0.000 1.213 301 N CA 0.933 53.962 53.050 -0.035 0.000 0.864 301 N CB -0.978 37.483 38.487 -0.043 0.000 0.999 301 N HN 0.231 nan 8.380 nan 0.000 0.454 302 G N -0.076 108.720 108.800 -0.007 0.000 2.179 302 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.260 302 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.260 302 G C -0.715 174.253 174.900 0.113 0.000 0.977 302 G CA 0.454 45.584 45.100 0.051 0.000 0.641 302 G HN 0.544 nan 8.290 nan 0.000 0.533 303 D N -0.267 120.156 120.400 0.039 0.000 2.272 303 D HA 0.660 5.299 4.640 -0.001 0.000 0.247 303 D C 0.921 177.212 176.300 -0.014 0.000 0.990 303 D CA -0.718 53.323 54.000 0.068 0.000 0.931 303 D CB 1.156 41.942 40.800 -0.022 0.000 1.195 303 D HN 0.217 nan 8.370 nan 0.000 0.477 304 L N 1.085 122.313 121.223 0.008 0.000 2.473 304 L HA 0.143 4.482 4.340 -0.001 0.000 0.268 304 L C -0.062 176.769 176.870 -0.064 0.000 1.215 304 L CA -0.191 54.669 54.840 0.034 0.000 0.823 304 L CB 0.154 42.194 42.059 -0.032 0.000 1.099 304 L HN 0.343 nan 8.230 nan 0.000 0.483 305 Y N 0.778 121.087 120.300 0.015 0.000 2.314 305 Y HA 0.004 4.553 4.550 -0.002 0.000 0.334 305 Y C 1.597 177.271 175.900 -0.378 0.000 1.266 305 Y CA -0.095 57.890 58.100 -0.191 0.000 1.391 305 Y CB 0.274 38.550 38.460 -0.306 0.000 1.306 305 Y HN 0.505 nan 8.280 nan 0.000 0.558 306 N N 0.378 118.856 118.700 -0.370 0.000 2.205 306 N HA -0.158 4.581 4.740 -0.001 0.000 0.186 306 N C 1.726 176.457 175.510 -1.300 0.000 1.015 306 N CA 1.587 54.134 53.050 -0.838 0.000 0.862 306 N CB -0.216 37.742 38.487 -0.881 0.000 0.986 306 N HN 0.453 nan 8.380 nan 0.000 0.429 307 V N 0.814 120.138 119.914 -0.983 0.000 2.261 307 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 307 V C 1.998 177.838 176.094 -0.424 0.000 1.047 307 V CA 1.539 63.390 62.300 -0.748 0.000 1.015 307 V CB -1.035 30.318 31.823 -0.784 0.000 0.642 307 V HN 0.040 nan 8.190 nan 0.000 0.446 308 F N 1.369 121.185 119.950 -0.224 0.000 2.216 308 F HA 0.020 4.546 4.527 -0.001 0.000 0.300 308 F C 2.494 178.156 175.800 -0.231 0.000 1.085 308 F CA 0.685 58.573 58.000 -0.188 0.000 1.326 308 F CB -1.455 37.477 39.000 -0.112 0.000 1.027 308 F HN 0.120 nan 8.300 nan 0.000 0.497 309 A N -0.295 122.467 122.820 -0.097 0.000 1.873 309 A HA -0.141 4.178 4.320 -0.001 0.000 0.215 309 A C 2.010 179.694 177.584 0.168 0.000 1.186 309 A CA 1.185 53.218 52.037 -0.007 0.000 0.616 309 A CB -1.230 17.802 19.000 0.053 0.000 0.823 309 A HN 0.412 nan 8.150 nan 0.000 0.442 310 W N -0.085 121.250 121.300 0.058 0.000 2.350 310 W HA -0.076 4.583 4.660 -0.001 0.000 0.289 310 W C 2.717 179.239 176.519 0.005 0.000 1.215 310 W CA 0.683 58.055 57.345 0.046 0.000 1.236 310 W CB -1.289 28.175 29.460 0.006 0.000 1.130 310 W HN 0.463 nan 8.180 nan 0.000 0.541 311 A N 0.232 123.147 122.820 0.159 0.000 1.877 311 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 311 A C 2.179 179.714 177.584 -0.081 0.000 1.186 311 A CA 1.545 53.595 52.037 0.021 0.000 0.620 311 A CB -1.039 17.937 19.000 -0.040 0.000 0.822 311 A HN 0.218 nan 8.150 nan 0.000 0.443 312 L N -0.530 120.572 121.223 -0.203 0.000 2.083 312 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 312 L C 2.134 178.969 176.870 -0.059 0.000 1.083 312 L CA 1.368 56.001 54.840 -0.346 0.000 0.752 312 L CB -0.742 40.737 42.059 -0.967 0.000 0.899 312 L HN 0.322 nan 8.230 nan 0.000 0.433 313 D N -0.053 120.460 120.400 0.188 0.000 2.092 313 D HA -0.168 4.471 4.640 -0.001 0.000 0.193 313 D C 2.292 178.711 176.300 0.198 0.000 0.994 313 D CA 1.283 55.498 54.000 0.358 0.000 0.828 313 D CB -0.259 40.753 40.800 0.352 0.000 0.963 313 D HN 0.083 nan 8.370 nan 0.000 0.450 314 V N 1.041 121.028 119.914 0.123 0.000 2.490 314 V HA -0.211 3.908 4.120 -0.001 0.000 0.250 314 V C 2.466 178.591 176.094 0.051 0.000 1.061 314 V CA 0.950 63.292 62.300 0.070 0.000 1.064 314 V CB -0.454 31.396 31.823 0.046 0.000 0.670 314 V HN 0.130 nan 8.190 nan 0.000 0.461 315 L N 1.018 122.258 121.223 0.028 0.000 1.989 315 L HA -0.135 4.204 4.340 -0.001 0.000 0.211 315 L C 2.520 179.433 176.870 0.072 0.000 1.071 315 L CA 2.486 57.325 54.840 -0.003 0.000 0.749 315 L CB -0.941 41.066 42.059 -0.087 0.000 0.890 315 L HN 0.217 nan 8.230 nan 0.000 0.431 316 A N -0.643 122.297 122.820 0.201 0.000 1.883 316 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 316 A C 2.325 180.003 177.584 0.155 0.000 1.186 316 A CA 2.127 54.332 52.037 0.280 0.000 0.624 316 A CB -0.620 18.645 19.000 0.441 0.000 0.822 316 A HN 0.526 nan 8.150 nan 0.000 0.444 317 K N -0.936 119.536 120.400 0.120 0.000 2.147 317 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 317 K C 2.249 178.868 176.600 0.033 0.000 1.049 317 K CA 1.162 57.489 56.287 0.068 0.000 0.936 317 K CB -0.157 32.375 32.500 0.054 0.000 0.722 317 K HN 0.349 nan 8.250 nan 0.000 0.446 318 R N 0.707 121.222 120.500 0.026 0.000 2.062 318 R HA 0.032 4.371 4.340 -0.001 0.000 0.226 318 R C 2.414 178.693 176.300 -0.035 0.000 1.125 318 R CA 0.779 56.876 56.100 -0.006 0.000 0.966 318 R CB -0.628 29.669 30.300 -0.005 0.000 0.861 318 R HN 0.212 nan 8.270 nan 0.000 0.433 319 L N 0.334 121.543 121.223 -0.023 0.000 2.093 319 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 319 L C 2.811 179.653 176.870 -0.046 0.000 1.085 319 L CA 1.042 55.854 54.840 -0.047 0.000 0.755 319 L CB -0.468 41.577 42.059 -0.024 0.000 0.904 319 L HN 0.172 nan 8.230 nan 0.000 0.435 320 R N 0.642 121.140 120.500 -0.004 0.000 2.113 320 R HA -0.200 4.139 4.340 -0.001 0.000 0.244 320 R C 1.977 178.234 176.300 -0.071 0.000 1.142 320 R CA 2.022 58.116 56.100 -0.010 0.000 0.953 320 R CB -0.154 30.157 30.300 0.018 0.000 0.860 320 R HN 0.424 nan 8.270 nan 0.000 0.438 321 S N -0.618 115.025 115.700 -0.095 0.000 2.679 321 S HA 0.210 4.679 4.470 -0.001 0.000 0.233 321 S C 0.411 174.823 174.600 -0.314 0.000 0.951 321 S CA -0.377 57.727 58.200 -0.161 0.000 0.973 321 S CB 0.026 63.172 63.200 -0.091 0.000 0.778 321 S HN 0.133 nan 8.310 nan 0.000 0.477 322 M N 2.419 121.832 119.600 -0.310 0.000 2.423 322 M HA 0.380 4.859 4.480 -0.001 0.000 0.335 322 M C -0.533 175.505 176.300 -0.436 0.000 1.177 322 M CA -0.456 54.628 55.300 -0.360 0.000 1.038 322 M CB 1.100 33.551 32.600 -0.248 0.000 1.641 322 M HN 0.192 nan 8.290 nan 0.000 0.455 323 H N 2.425 121.454 119.070 -0.067 0.000 2.623 323 H HA 0.415 4.971 4.556 -0.001 0.000 0.299 323 H C -0.709 174.413 175.328 -0.344 0.000 1.052 323 H CA -0.544 55.390 56.048 -0.189 0.000 1.231 323 H CB 0.641 30.389 29.762 -0.024 0.000 1.389 323 H HN 0.530 nan 8.280 nan 0.000 0.469 324 V N 1.414 121.109 119.914 -0.365 0.000 2.539 324 V HA 0.658 4.777 4.120 -0.001 0.000 0.292 324 V C -0.605 175.122 176.094 -0.611 0.000 1.045 324 V CA -0.590 61.534 62.300 -0.293 0.000 0.945 324 V CB 1.037 32.798 31.823 -0.104 0.000 0.993 324 V HN 0.312 nan 8.190 nan 0.000 0.464 325 F N 3.347 123.348 119.950 0.086 0.000 2.588 325 F HA 0.727 5.253 4.527 -0.001 0.000 0.314 325 F C -0.273 175.562 175.800 0.057 0.000 1.069 325 F CA -1.040 56.998 58.000 0.063 0.000 0.931 325 F CB 2.210 41.242 39.000 0.054 0.000 1.260 325 F HN 0.310 nan 8.300 nan 0.000 0.465 326 I N 3.970 124.665 120.570 0.209 0.000 2.390 326 I HA 0.248 4.417 4.170 -0.001 0.000 0.283 326 I C -0.843 175.318 176.117 0.072 0.000 1.016 326 I CA -0.642 60.735 61.300 0.128 0.000 1.151 326 I CB 1.120 39.174 38.000 0.090 0.000 1.293 326 I HN 0.352 nan 8.210 nan 0.000 0.458 327 L N 6.474 127.713 121.223 0.025 0.000 2.290 327 L HA 0.372 4.711 4.340 -0.001 0.000 0.284 327 L C 0.197 176.942 176.870 -0.208 0.000 1.078 327 L CA 0.376 55.130 54.840 -0.144 0.000 0.815 327 L CB 0.532 42.417 42.059 -0.291 0.000 1.162 327 L HN 0.441 nan 8.230 nan 0.000 0.435 328 D N 3.737 124.032 120.400 -0.175 0.000 2.312 328 D HA -0.002 4.637 4.640 -0.001 0.000 0.252 328 D C -0.078 176.106 176.300 -0.193 0.000 1.150 328 D CA 0.134 54.077 54.000 -0.095 0.000 0.870 328 D CB 0.713 41.487 40.800 -0.043 0.000 1.153 328 D HN 0.627 nan 8.370 nan 0.000 0.457 329 Y N 1.061 121.344 120.300 -0.028 0.000 2.478 329 Y HA 0.021 4.570 4.550 -0.001 0.000 0.261 329 Y C 1.145 177.031 175.900 -0.025 0.000 1.127 329 Y CA -0.346 57.734 58.100 -0.033 0.000 1.288 329 Y CB 0.421 38.846 38.460 -0.058 0.000 1.084 329 Y HN 0.335 nan 8.280 nan 0.000 0.530 330 D N 2.378 122.843 120.400 0.107 0.000 2.662 330 D HA 0.008 4.647 4.640 -0.001 0.000 0.228 330 D C -0.133 176.190 176.300 0.038 0.000 1.090 330 D CA 0.474 54.513 54.000 0.064 0.000 1.118 330 D CB -0.625 40.202 40.800 0.045 0.000 1.129 330 D HN 0.567 nan 8.370 nan 0.000 0.472 331 Q N -1.507 118.318 119.800 0.042 0.000 2.919 331 Q HA 0.245 4.584 4.340 -0.001 0.000 0.323 331 Q C -0.958 175.059 176.000 0.027 0.000 0.829 331 Q CA -1.083 54.732 55.803 0.021 0.000 0.803 331 Q CB -0.020 28.717 28.738 -0.001 0.000 1.423 331 Q HN 0.080 nan 8.270 nan 0.000 0.478 332 S N -0.815 114.893 115.700 0.013 0.000 2.601 332 S HA 0.332 4.801 4.470 -0.001 0.000 0.271 332 S C -1.981 172.626 174.600 0.013 0.000 1.305 332 S CA -0.652 57.557 58.200 0.015 0.000 1.022 332 S CB 0.951 64.155 63.200 0.006 0.000 0.940 332 S HN 0.511 nan 8.310 nan 0.000 0.525 333 P HA -0.156 nan 4.420 nan 0.000 0.217 333 P C 1.529 178.826 177.300 -0.005 0.000 1.151 333 P CA 2.088 65.197 63.100 0.016 0.000 0.849 333 P CB -0.179 31.530 31.700 0.014 0.000 0.787 334 A N -0.364 122.450 122.820 -0.009 0.000 1.841 334 A HA -0.066 4.253 4.320 -0.001 0.000 0.214 334 A C 2.514 180.082 177.584 -0.027 0.000 1.195 334 A CA 2.095 54.121 52.037 -0.019 0.000 0.611 334 A CB -1.874 17.116 19.000 -0.015 0.000 0.835 334 A HN 0.259 nan 8.150 nan 0.000 0.443 335 G N -0.647 108.138 108.800 -0.024 0.000 2.514 335 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.217 335 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.217 335 G C 1.638 176.505 174.900 -0.055 0.000 1.198 335 G CA 1.408 46.487 45.100 -0.034 0.000 0.780 335 G HN 0.531 nan 8.290 nan 0.000 0.565 336 C N 0.039 119.303 119.300 -0.060 0.000 2.391 336 C HA -0.054 4.405 4.460 -0.001 0.000 0.276 336 C C 2.848 177.774 174.990 -0.107 0.000 1.217 336 C CA 1.032 59.983 59.018 -0.112 0.000 1.766 336 C CB -0.892 26.797 27.740 -0.085 0.000 2.046 336 C HN 0.502 nan 8.230 nan 0.000 0.475 337 R N 1.018 121.477 120.500 -0.067 0.000 2.073 337 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 337 R C 1.743 178.002 176.300 -0.070 0.000 1.134 337 R CA 1.919 57.980 56.100 -0.065 0.000 0.952 337 R CB -0.727 29.542 30.300 -0.051 0.000 0.850 337 R HN 0.539 nan 8.270 nan 0.000 0.433 338 D N 0.355 120.719 120.400 -0.061 0.000 2.117 338 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 338 D C 1.748 178.007 176.300 -0.068 0.000 0.987 338 D CA 1.524 55.490 54.000 -0.058 0.000 0.829 338 D CB -0.187 40.586 40.800 -0.046 0.000 0.961 338 D HN 0.353 nan 8.370 nan 0.000 0.460 339 A N 1.031 123.802 122.820 -0.080 0.000 1.902 339 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 339 A C 2.170 179.692 177.584 -0.104 0.000 1.181 339 A CA 0.958 52.941 52.037 -0.090 0.000 0.623 339 A CB -0.700 18.234 19.000 -0.109 0.000 0.818 339 A HN 0.207 nan 8.150 nan 0.000 0.443 340 L N -0.727 120.426 121.223 -0.117 0.000 1.989 340 L HA -0.140 4.199 4.340 -0.001 0.000 0.211 340 L C 2.272 179.078 176.870 -0.107 0.000 1.071 340 L CA 2.131 56.903 54.840 -0.114 0.000 0.749 340 L CB -0.831 41.169 42.059 -0.099 0.000 0.890 340 L HN 0.339 nan 8.230 nan 0.000 0.431 341 L N -0.643 120.525 121.223 -0.091 0.000 2.043 341 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 341 L C 2.572 179.389 176.870 -0.088 0.000 1.075 341 L CA 1.920 56.710 54.840 -0.084 0.000 0.752 341 L CB -0.719 41.299 42.059 -0.068 0.000 0.891 341 L HN 0.455 nan 8.230 nan 0.000 0.432 342 Q N -0.905 118.844 119.800 -0.084 0.000 2.119 342 Q HA -0.143 4.197 4.340 -0.001 0.000 0.201 342 Q C 2.177 178.116 176.000 -0.101 0.000 0.972 342 Q CA 1.676 57.432 55.803 -0.077 0.000 0.847 342 Q CB -0.276 28.425 28.738 -0.061 0.000 0.903 342 Q HN 0.576 nan 8.270 nan 0.000 0.433 343 L N -0.722 120.422 121.223 -0.133 0.000 2.093 343 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 343 L C 2.150 178.846 176.870 -0.290 0.000 1.085 343 L CA 1.500 56.213 54.840 -0.211 0.000 0.755 343 L CB -0.638 41.276 42.059 -0.241 0.000 0.904 343 L HN 0.248 nan 8.230 nan 0.000 0.435 344 T N -0.674 113.746 114.554 -0.223 0.000 2.721 344 T HA -0.235 4.114 4.350 -0.001 0.000 0.268 344 T C 2.065 176.664 174.700 -0.169 0.000 1.038 344 T CA 1.768 63.748 62.100 -0.200 0.000 1.145 344 T CB -0.250 68.539 68.868 -0.131 0.000 0.858 344 T HN 0.343 nan 8.240 nan 0.000 0.459 345 S N 0.877 116.498 115.700 -0.130 0.000 2.374 345 S HA -0.078 4.391 4.470 -0.001 0.000 0.227 345 S C 2.087 176.630 174.600 -0.096 0.000 1.037 345 S CA 1.244 59.388 58.200 -0.093 0.000 1.024 345 S CB -0.585 62.574 63.200 -0.069 0.000 0.861 345 S HN 0.674 nan 8.310 nan 0.000 0.456 346 G N 0.382 109.106 108.800 -0.127 0.000 3.383 346 G HA2 0.409 4.368 3.960 -0.001 0.000 0.251 346 G HA3 0.409 4.368 3.960 -0.001 0.000 0.251 346 G C 0.044 174.878 174.900 -0.110 0.000 1.203 346 G CA -0.335 44.714 45.100 -0.085 0.000 0.852 346 G HN 0.308 nan 8.290 nan 0.000 0.531 347 M N 0.778 120.265 119.600 -0.189 0.000 2.367 347 M HA 0.302 4.781 4.480 -0.001 0.000 0.339 347 M C -0.083 176.179 176.300 -0.064 0.000 1.177 347 M CA -0.696 54.514 55.300 -0.150 0.000 1.068 347 M CB 2.502 34.956 32.600 -0.244 0.000 1.602 347 M HN -0.243 nan 8.290 nan 0.000 0.457 348 V N 3.222 123.104 119.914 -0.052 0.000 2.655 348 V HA -0.008 4.111 4.120 -0.001 0.000 0.300 348 V C 0.213 176.297 176.094 -0.018 0.000 1.044 348 V CA 0.109 62.363 62.300 -0.077 0.000 1.095 348 V CB 0.184 31.897 31.823 -0.182 0.000 0.952 348 V HN 0.812 nan 8.190 nan 0.000 0.485 349 Q N 2.415 122.189 119.800 -0.043 0.000 2.240 349 Q HA 0.783 5.122 4.340 -0.001 0.000 0.260 349 Q C -0.194 175.757 176.000 -0.081 0.000 1.018 349 Q CA -0.742 55.033 55.803 -0.046 0.000 0.898 349 Q CB 2.285 30.983 28.738 -0.068 0.000 1.301 349 Q HN 0.915 nan 8.270 nan 0.000 0.469 350 T N -2.714 111.785 114.554 -0.091 0.000 2.868 350 T HA 0.362 4.711 4.350 -0.001 0.000 0.306 350 T C -0.850 173.769 174.700 -0.134 0.000 1.224 350 T CA -0.937 61.086 62.100 -0.127 0.000 1.012 350 T CB 1.163 70.038 68.868 0.011 0.000 1.221 350 T HN 0.451 nan 8.240 nan 0.000 0.499 351 H N 0.455 119.555 119.070 0.049 0.000 2.505 351 H HA 0.558 5.113 4.556 -0.001 0.000 0.351 351 H C 0.603 175.959 175.328 0.047 0.000 1.151 351 H CA -0.319 55.752 56.048 0.038 0.000 1.339 351 H CB 1.561 31.341 29.762 0.031 0.000 1.483 351 H HN 0.748 nan 8.280 nan 0.000 0.558 352 V N -0.151 119.863 119.914 0.167 0.000 2.743 352 V HA 0.190 4.309 4.120 -0.001 0.000 0.301 352 V C 1.418 177.565 176.094 0.088 0.000 1.057 352 V CA -0.243 62.121 62.300 0.106 0.000 1.006 352 V CB 1.255 33.105 31.823 0.045 0.000 1.024 352 V HN 0.962 nan 8.190 nan 0.000 0.473 353 T N -0.475 114.132 114.554 0.089 0.000 2.995 353 T HA 0.067 4.416 4.350 -0.001 0.000 0.269 353 T C 0.760 175.479 174.700 0.032 0.000 1.091 353 T CA 1.029 63.175 62.100 0.076 0.000 1.128 353 T CB -0.614 68.323 68.868 0.114 0.000 0.891 353 T HN 1.311 nan 8.240 nan 0.000 0.492 354 T N -2.076 112.470 114.554 -0.015 0.000 2.896 354 T HA 0.547 4.896 4.350 -0.001 0.000 0.297 354 T C -2.495 172.169 174.700 -0.059 0.000 1.108 354 T CA -1.678 60.400 62.100 -0.037 0.000 1.004 354 T CB 2.194 71.033 68.868 -0.048 0.000 1.159 354 T HN -0.226 nan 8.240 nan 0.000 0.499 355 P HA 0.049 nan 4.420 nan 0.000 0.219 355 P C 1.587 178.851 177.300 -0.060 0.000 1.150 355 P CA 1.140 64.215 63.100 -0.040 0.000 0.814 355 P CB -0.449 31.235 31.700 -0.027 0.000 0.787 356 G N -0.229 108.525 108.800 -0.077 0.000 2.650 356 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.214 356 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.214 356 G C 1.603 176.400 174.900 -0.172 0.000 1.136 356 G CA 0.293 45.339 45.100 -0.090 0.000 0.789 356 G HN 0.185 nan 8.290 nan 0.000 0.536 357 S N 0.860 116.393 115.700 -0.278 0.000 2.359 357 S HA -0.142 4.327 4.470 -0.001 0.000 0.223 357 S C 2.295 176.768 174.600 -0.211 0.000 1.039 357 S CA 0.908 58.813 58.200 -0.491 0.000 1.042 357 S CB -0.173 62.768 63.200 -0.432 0.000 0.915 357 S HN 0.253 nan 8.310 nan 0.000 0.439 358 I N 2.039 122.547 120.570 -0.102 0.000 2.118 358 I HA -0.144 4.025 4.170 -0.001 0.000 0.241 358 I C -0.728 175.372 176.117 -0.029 0.000 1.070 358 I CA 1.677 62.952 61.300 -0.041 0.000 1.327 358 I CB -2.744 35.241 38.000 -0.025 0.000 1.034 358 I HN 0.212 nan 8.210 nan 0.000 0.405 359 P HA -0.077 nan 4.420 nan 0.000 0.216 359 P C 1.808 179.110 177.300 0.002 0.000 1.153 359 P CA 1.596 64.687 63.100 -0.014 0.000 0.848 359 P CB -0.123 31.567 31.700 -0.016 0.000 0.787 360 T N -0.439 114.113 114.554 -0.004 0.000 2.720 360 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 360 T C 1.755 176.514 174.700 0.098 0.000 1.037 360 T CA 1.159 63.291 62.100 0.054 0.000 1.144 360 T CB -0.858 68.054 68.868 0.075 0.000 0.864 360 T HN 0.071 nan 8.240 nan 0.000 0.444 361 I N 0.255 120.878 120.570 0.088 0.000 2.286 361 I HA -0.144 4.025 4.170 -0.001 0.000 0.245 361 I C 2.855 179.000 176.117 0.046 0.000 1.104 361 I CA 0.566 61.932 61.300 0.111 0.000 1.397 361 I CB -0.408 37.659 38.000 0.112 0.000 1.072 361 I HN 0.358 nan 8.210 nan 0.000 0.417 362 C N 0.968 120.278 119.300 0.016 0.000 2.413 362 C HA -0.257 4.203 4.460 -0.001 0.000 0.277 362 C C 2.754 177.746 174.990 0.004 0.000 1.228 362 C CA 1.829 60.842 59.018 -0.007 0.000 1.731 362 C CB -0.982 26.752 27.740 -0.010 0.000 2.042 362 C HN 0.577 nan 8.230 nan 0.000 0.468 363 D N -0.342 120.070 120.400 0.021 0.000 2.117 363 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 363 D C 2.177 178.505 176.300 0.047 0.000 0.987 363 D CA 1.062 55.081 54.000 0.030 0.000 0.829 363 D CB -0.325 40.495 40.800 0.034 0.000 0.961 363 D HN 0.437 nan 8.370 nan 0.000 0.460 364 L N 1.486 122.747 121.223 0.064 0.000 1.971 364 L HA -0.219 4.120 4.340 -0.001 0.000 0.215 364 L C 2.594 179.518 176.870 0.089 0.000 1.072 364 L CA 2.307 57.200 54.840 0.089 0.000 0.758 364 L CB -1.510 40.614 42.059 0.108 0.000 0.889 364 L HN 0.046 nan 8.230 nan 0.000 0.433 365 A N -0.149 122.689 122.820 0.031 0.000 1.892 365 A HA -0.284 4.035 4.320 -0.001 0.000 0.218 365 A C 2.349 179.942 177.584 0.015 0.000 1.188 365 A CA 2.083 54.093 52.037 -0.044 0.000 0.631 365 A CB -0.643 18.260 19.000 -0.161 0.000 0.822 365 A HN 0.522 nan 8.150 nan 0.000 0.447 366 R N -1.196 119.315 120.500 0.018 0.000 2.091 366 R HA -0.111 4.228 4.340 -0.001 0.000 0.238 366 R C 2.373 178.714 176.300 0.069 0.000 1.136 366 R CA 1.965 58.085 56.100 0.034 0.000 0.959 366 R CB -0.704 29.608 30.300 0.021 0.000 0.856 366 R HN 0.601 nan 8.270 nan 0.000 0.437 367 T N 0.885 115.488 114.554 0.082 0.000 2.708 367 T HA -0.178 4.171 4.350 -0.001 0.000 0.266 367 T C 1.364 176.138 174.700 0.123 0.000 1.037 367 T CA 1.439 63.589 62.100 0.083 0.000 1.146 367 T CB -0.403 68.510 68.868 0.076 0.000 0.865 367 T HN 0.178 nan 8.240 nan 0.000 0.435 368 F N 2.648 122.590 119.950 -0.014 0.000 2.025 368 F HA -0.134 4.392 4.527 -0.001 0.000 0.297 368 F C 2.553 178.323 175.800 -0.050 0.000 1.132 368 F CA 1.306 59.290 58.000 -0.026 0.000 1.191 368 F CB -1.099 37.898 39.000 -0.005 0.000 0.963 368 F HN 0.155 nan 8.300 nan 0.000 0.481 369 A N 0.591 123.674 122.820 0.438 0.000 1.927 369 A HA -0.296 4.023 4.320 -0.001 0.000 0.220 369 A C 2.468 180.102 177.584 0.084 0.000 1.185 369 A CA 2.177 54.352 52.037 0.230 0.000 0.639 369 A CB -1.035 18.020 19.000 0.092 0.000 0.820 369 A HN 0.565 nan 8.150 nan 0.000 0.451 370 R N -0.548 119.988 120.500 0.060 0.000 2.062 370 R HA -0.148 4.191 4.340 -0.001 0.000 0.231 370 R C 2.274 178.566 176.300 -0.013 0.000 1.136 370 R CA 1.796 57.909 56.100 0.022 0.000 0.948 370 R CB -0.316 29.998 30.300 0.024 0.000 0.845 370 R HN 0.713 nan 8.270 nan 0.000 0.430 371 E N -0.487 119.691 120.200 -0.037 0.000 2.216 371 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 371 E C 1.204 177.722 176.600 -0.136 0.000 0.988 371 E CA 0.873 57.228 56.400 -0.075 0.000 0.834 371 E CB 0.276 29.932 29.700 -0.072 0.000 0.772 371 E HN 0.379 nan 8.360 nan 0.000 0.479 372 M N -0.153 119.314 119.600 -0.222 0.000 2.347 372 M HA 0.275 4.754 4.480 -0.001 0.000 0.324 372 M C 0.468 176.621 176.300 -0.245 0.000 1.028 372 M CA -0.214 54.898 55.300 -0.313 0.000 0.988 372 M CB 1.897 34.120 32.600 -0.628 0.000 1.528 372 M HN -0.038 nan 8.290 nan 0.000 0.550 373 G N 0.372 109.101 108.800 -0.119 0.000 2.389 373 G HA2 0.285 4.244 3.960 -0.001 0.000 0.317 373 G HA3 0.285 4.244 3.960 -0.001 0.000 0.317 373 G C 0.167 175.043 174.900 -0.040 0.000 1.137 373 G CA -0.263 44.802 45.100 -0.058 0.000 0.870 373 G HN 0.301 nan 8.290 nan 0.000 0.496 374 E N 1.201 121.386 120.200 -0.026 0.000 2.060 374 E HA 0.250 4.600 4.350 -0.001 0.000 0.189 374 E C 1.237 177.848 176.600 0.019 0.000 0.974 374 E CA 0.991 57.387 56.400 -0.006 0.000 0.808 374 E CB 0.187 29.889 29.700 0.003 0.000 0.768 374 E HN 0.549 nan 8.360 nan 0.000 0.453 375 A N 0.780 123.626 122.820 0.042 0.000 3.318 375 A HA 0.302 4.621 4.320 -0.001 0.000 0.209 375 A C -0.810 176.834 177.584 0.100 0.000 1.102 375 A CA -0.213 51.858 52.037 0.058 0.000 1.128 375 A CB -0.615 18.413 19.000 0.046 0.000 1.310 375 A HN 0.381 nan 8.150 nan 0.000 0.726 376 N N 0.000 118.779 118.700 0.131 0.000 1.763 376 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 376 N CA 0.000 53.211 53.050 0.268 0.000 0.885 376 N CB 0.000 38.690 38.487 0.339 0.000 1.341 376 N HN 0.000 nan 8.380 nan 0.000 0.667