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 1e2k_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGSR DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAXXXHAPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRXXXXE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGT AVXXXXXXPQ SNAGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGE 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 0.000 176.376 176.300 0.126 0.000 1.140 46 M CA 0.000 55.343 55.300 0.072 0.000 0.988 46 M CB 0.000 32.628 32.600 0.047 0.000 1.302 47 P HA 0.403 nan 4.420 nan 0.000 0.275 47 P C -0.266 177.094 177.300 0.101 0.000 1.227 47 P CA 0.110 63.259 63.100 0.083 0.000 0.781 47 P CB 0.772 32.505 31.700 0.055 0.000 0.906 48 T N -0.121 114.467 114.554 0.057 0.000 2.945 48 T HA 0.650 5.000 4.350 0.000 0.000 0.286 48 T C -0.525 174.180 174.700 0.008 0.000 1.025 48 T CA -0.850 61.258 62.100 0.013 0.000 1.039 48 T CB 1.296 70.137 68.868 -0.045 0.000 1.068 48 T HN 0.300 nan 8.240 nan 0.000 0.497 49 L N 1.705 122.930 121.223 0.004 0.000 2.381 49 L HA 0.816 5.156 4.340 0.000 0.000 0.268 49 L C -1.619 175.259 176.870 0.013 0.000 0.997 49 L CA -1.193 53.656 54.840 0.014 0.000 0.818 49 L CB 1.916 44.001 42.059 0.043 0.000 1.310 49 L HN 0.804 nan 8.230 nan 0.000 0.416 50 L N 4.584 125.812 121.223 0.008 0.000 2.319 50 L HA 0.618 4.958 4.340 0.000 0.000 0.281 50 L C -0.899 175.991 176.870 0.033 0.000 1.005 50 L CA -0.116 54.732 54.840 0.014 0.000 0.828 50 L CB 1.127 43.177 42.059 -0.015 0.000 1.227 50 L HN 0.632 nan 8.230 nan 0.000 0.415 51 R N 4.142 124.694 120.500 0.087 0.000 2.393 51 R HA 0.789 5.130 4.340 0.000 0.000 0.310 51 R C -1.410 174.951 176.300 0.102 0.000 0.968 51 R CA -0.789 55.378 56.100 0.111 0.000 0.867 51 R CB 2.050 32.474 30.300 0.207 0.000 1.124 51 R HN 0.481 nan 8.270 nan 0.000 0.450 52 V N 4.055 123.994 119.914 0.041 0.000 2.525 52 V HA 0.327 4.447 4.120 0.000 0.000 0.299 52 V C -1.245 174.916 176.094 0.112 0.000 1.034 52 V CA -1.008 61.357 62.300 0.108 0.000 0.863 52 V CB 1.413 33.270 31.823 0.056 0.000 0.999 52 V HN 0.622 nan 8.190 nan 0.000 0.423 53 Y N 4.424 124.878 120.300 0.255 0.000 2.342 53 Y HA 0.562 5.112 4.550 0.000 0.000 0.338 53 Y C 0.206 176.236 175.900 0.216 0.000 0.965 53 Y CA -1.088 57.166 58.100 0.258 0.000 1.159 53 Y CB 1.294 39.861 38.460 0.179 0.000 1.157 53 Y HN 0.389 nan 8.280 nan 0.000 0.486 54 I N 4.297 125.069 120.570 0.337 0.000 2.337 54 I HA 0.225 4.395 4.170 0.000 0.000 0.291 54 I C 0.037 176.302 176.117 0.247 0.000 1.046 54 I CA -0.024 61.436 61.300 0.266 0.000 1.324 54 I CB 0.549 38.691 38.000 0.237 0.000 1.409 54 I HN 0.691 nan 8.210 nan 0.000 0.494 55 D N 3.219 123.731 120.400 0.188 0.000 2.744 55 D HA 0.775 5.416 4.640 0.000 0.000 0.304 55 D C -0.208 176.011 176.300 -0.135 0.000 1.179 55 D CA 0.196 54.260 54.000 0.107 0.000 1.024 55 D CB 2.868 43.792 40.800 0.207 0.000 1.453 55 D HN 0.699 nan 8.370 nan 0.000 0.529 56 G N 0.105 108.544 108.800 -0.602 0.000 2.353 56 G HA2 0.025 3.985 3.960 0.000 0.000 0.615 56 G HA3 0.025 3.985 3.960 0.000 0.000 0.615 56 G C -2.995 171.371 174.900 -0.890 0.000 1.280 56 G CA -0.959 43.367 45.100 -1.290 0.000 1.000 56 G HN 0.384 nan 8.290 nan 0.000 0.516 57 P HA 0.206 nan 4.420 nan 0.000 0.268 57 P C 0.146 177.431 177.300 -0.025 0.000 1.208 57 P CA -0.101 62.911 63.100 -0.146 0.000 0.777 57 P CB 0.121 31.801 31.700 -0.033 0.000 0.875 58 H N 0.571 119.781 119.070 0.233 0.000 2.771 58 H HA 0.254 4.810 4.556 -0.000 0.000 0.364 58 H C 1.202 176.674 175.328 0.240 0.000 1.133 58 H CA 0.090 56.264 56.048 0.210 0.000 1.423 58 H CB -0.411 29.505 29.762 0.257 0.000 1.425 58 H HN 0.802 nan 8.280 nan 0.000 0.606 59 G N 1.763 110.694 108.800 0.219 0.000 2.141 59 G HA2 -0.276 3.684 3.960 0.000 0.000 0.242 59 G HA3 -0.276 3.684 3.960 0.000 0.000 0.242 59 G C 0.774 175.625 174.900 -0.080 0.000 0.982 59 G CA 0.462 45.662 45.100 0.167 0.000 0.662 59 G HN 0.604 nan 8.290 nan 0.000 0.527 60 M N -0.427 118.978 119.600 -0.325 0.000 2.492 60 M HA 0.360 4.840 4.480 0.000 0.000 0.255 60 M C 1.878 177.885 176.300 -0.489 0.000 1.139 60 M CA 1.374 56.314 55.300 -0.600 0.000 1.096 60 M CB 0.602 32.650 32.600 -0.919 0.000 1.360 60 M HN 1.161 nan 8.290 nan 0.000 0.480 61 G N 0.782 109.387 108.800 -0.325 0.000 2.148 61 G HA2 -0.171 3.789 3.960 0.000 0.000 0.157 61 G HA3 -0.171 3.789 3.960 0.000 0.000 0.157 61 G C 0.697 175.576 174.900 -0.034 0.000 1.012 61 G CA -0.011 45.025 45.100 -0.106 0.000 0.677 61 G HN 0.340 nan 8.290 nan 0.000 0.506 62 K N -0.113 120.185 120.400 -0.170 0.000 2.009 62 K HA -0.089 4.232 4.320 0.000 0.000 0.210 62 K C 2.540 179.207 176.600 0.113 0.000 1.049 62 K CA 1.935 58.248 56.287 0.044 0.000 0.929 62 K CB -0.352 32.157 32.500 0.015 0.000 0.714 62 K HN 0.317 nan 8.250 nan 0.000 0.440 63 T N 0.910 115.525 114.554 0.101 0.000 2.708 63 T HA -0.134 4.216 4.350 0.000 0.000 0.266 63 T C 1.995 176.720 174.700 0.040 0.000 1.037 63 T CA 1.889 64.063 62.100 0.123 0.000 1.146 63 T CB -0.434 68.532 68.868 0.162 0.000 0.865 63 T HN 0.294 nan 8.240 nan 0.000 0.435 64 T N 1.836 116.415 114.554 0.042 0.000 2.684 64 T HA -0.162 4.188 4.350 0.000 0.000 0.267 64 T C 2.448 177.141 174.700 -0.012 0.000 1.036 64 T CA 1.982 64.091 62.100 0.015 0.000 1.148 64 T CB -0.797 68.092 68.868 0.034 0.000 0.863 64 T HN 0.681 nan 8.240 nan 0.000 0.436 65 T N 1.230 115.809 114.554 0.042 0.000 2.867 65 T HA -0.138 4.212 4.350 0.000 0.000 0.268 65 T C 2.220 176.882 174.700 -0.063 0.000 1.057 65 T CA 1.944 64.055 62.100 0.017 0.000 1.136 65 T CB -0.880 68.034 68.868 0.078 0.000 0.874 65 T HN 0.579 nan 8.240 nan 0.000 0.466 66 T N -0.030 114.460 114.554 -0.107 0.000 2.737 66 T HA -0.127 4.223 4.350 0.000 0.000 0.265 66 T C 2.150 176.586 174.700 -0.440 0.000 1.038 66 T CA 0.984 62.921 62.100 -0.272 0.000 1.144 66 T CB -0.573 68.086 68.868 -0.348 0.000 0.866 66 T HN 0.328 nan 8.240 nan 0.000 0.434 67 Q N 0.969 120.501 119.800 -0.446 0.000 2.096 67 Q HA 0.011 4.351 4.340 0.000 0.000 0.204 67 Q C 2.578 178.467 176.000 -0.186 0.000 0.982 67 Q CA 1.306 56.906 55.803 -0.339 0.000 0.850 67 Q CB -0.528 28.103 28.738 -0.178 0.000 0.901 67 Q HN 0.570 nan 8.270 nan 0.000 0.422 68 L N 0.386 121.531 121.223 -0.131 0.000 2.046 68 L HA -0.192 4.148 4.340 0.000 0.000 0.208 68 L C 2.431 179.244 176.870 -0.096 0.000 1.077 68 L CA 0.631 55.419 54.840 -0.088 0.000 0.747 68 L CB -0.548 41.475 42.059 -0.060 0.000 0.896 68 L HN 0.259 nan 8.230 nan 0.000 0.432 69 L N -0.143 121.010 121.223 -0.116 0.000 2.046 69 L HA -0.155 4.185 4.340 0.000 0.000 0.208 69 L C 2.505 179.311 176.870 -0.107 0.000 1.077 69 L CA 1.827 56.604 54.840 -0.106 0.000 0.747 69 L CB -0.551 41.442 42.059 -0.110 0.000 0.896 69 L HN 0.055 nan 8.230 nan 0.000 0.432 70 V N 0.703 120.532 119.914 -0.140 0.000 2.407 70 V HA -0.220 3.900 4.120 0.000 0.000 0.248 70 V C 2.936 178.982 176.094 -0.079 0.000 1.055 70 V CA 1.370 63.602 62.300 -0.113 0.000 1.049 70 V CB -1.195 30.546 31.823 -0.137 0.000 0.662 70 V HN 0.575 nan 8.190 nan 0.000 0.455 71 A N -0.484 122.289 122.820 -0.079 0.000 2.125 71 A HA -0.085 4.235 4.320 0.000 0.000 0.219 71 A C 2.151 179.707 177.584 -0.047 0.000 1.156 71 A CA 1.309 53.313 52.037 -0.054 0.000 0.671 71 A CB -0.445 18.525 19.000 -0.051 0.000 0.794 71 A HN 0.539 nan 8.150 nan 0.000 0.459 72 L N -1.023 120.168 121.223 -0.053 0.000 2.313 72 L HA 0.059 4.400 4.340 0.000 0.000 0.214 72 L C 1.702 178.546 176.870 -0.043 0.000 1.119 72 L CA 0.269 55.081 54.840 -0.047 0.000 0.809 72 L CB -0.482 41.545 42.059 -0.053 0.000 0.933 72 L HN 0.473 nan 8.230 nan 0.000 0.449 73 G N -1.045 107.728 108.800 -0.046 0.000 2.511 73 G HA2 0.257 4.217 3.960 0.000 0.000 0.316 73 G HA3 0.257 4.217 3.960 0.000 0.000 0.316 73 G C -0.594 174.285 174.900 -0.035 0.000 1.210 73 G CA -0.295 44.780 45.100 -0.042 0.000 0.969 73 G HN -0.028 nan 8.290 nan 0.000 0.492 74 S N -1.060 114.621 115.700 -0.031 0.000 2.528 74 S HA 0.166 4.636 4.470 0.000 0.000 0.277 74 S C 1.825 176.408 174.600 -0.027 0.000 1.297 74 S CA -0.505 57.679 58.200 -0.026 0.000 1.052 74 S CB 0.577 63.763 63.200 -0.023 0.000 0.917 74 S HN 0.516 nan 8.310 nan 0.000 0.492 75 R N 3.802 124.287 120.500 -0.024 0.000 2.153 75 R HA -0.125 4.215 4.340 0.000 0.000 0.252 75 R C 1.102 177.387 176.300 -0.025 0.000 1.158 75 R CA 2.238 58.325 56.100 -0.022 0.000 0.975 75 R CB -0.747 29.543 30.300 -0.017 0.000 0.871 75 R HN 0.588 nan 8.270 nan 0.000 0.450 76 D N -0.481 119.905 120.400 -0.024 0.000 2.347 76 D HA -0.047 4.593 4.640 0.000 0.000 0.213 76 D C 0.288 176.570 176.300 -0.030 0.000 0.985 76 D CA 1.103 55.088 54.000 -0.026 0.000 0.879 76 D CB 0.092 40.880 40.800 -0.020 0.000 0.919 76 D HN 0.512 nan 8.370 nan 0.000 0.526 77 D N -0.468 119.912 120.400 -0.032 0.000 2.431 77 D HA 0.142 4.782 4.640 0.000 0.000 0.213 77 D C 0.230 176.503 176.300 -0.044 0.000 1.130 77 D CA -0.296 53.684 54.000 -0.035 0.000 0.834 77 D CB 0.515 41.298 40.800 -0.029 0.000 0.985 77 D HN 0.167 nan 8.370 nan 0.000 0.504 78 I N 0.196 120.737 120.570 -0.049 0.000 2.644 78 I HA 0.446 4.616 4.170 0.000 0.000 0.291 78 I C -1.943 174.138 176.117 -0.059 0.000 1.180 78 I CA -0.939 60.325 61.300 -0.060 0.000 1.040 78 I CB 2.029 39.994 38.000 -0.059 0.000 1.255 78 I HN -0.261 nan 8.210 nan 0.000 0.422 79 V N 7.016 126.882 119.914 -0.080 0.000 2.760 79 V HA 0.356 4.476 4.120 0.000 0.000 0.309 79 V C -1.234 174.818 176.094 -0.070 0.000 1.077 79 V CA -0.670 61.584 62.300 -0.075 0.000 0.910 79 V CB 1.954 33.708 31.823 -0.115 0.000 1.008 79 V HN 0.580 nan 8.190 nan 0.000 0.424 80 Y N 4.231 124.421 120.300 -0.183 0.000 2.327 80 Y HA 0.623 5.173 4.550 -0.000 0.000 0.336 80 Y C -0.238 175.512 175.900 -0.251 0.000 1.035 80 Y CA -1.167 56.815 58.100 -0.198 0.000 1.165 80 Y CB 1.644 40.038 38.460 -0.109 0.000 1.181 80 Y HN 0.360 nan 8.280 nan 0.000 0.494 81 V N 9.927 129.481 119.914 -0.599 0.000 2.294 81 V HA 0.311 4.431 4.120 0.000 0.000 0.272 81 V C -2.037 173.534 176.094 -0.871 0.000 1.027 81 V CA -1.622 60.211 62.300 -0.778 0.000 0.823 81 V CB 0.594 31.825 31.823 -0.986 0.000 1.030 81 V HN 0.685 nan 8.190 nan 0.000 0.457 82 P HA 0.188 nan 4.420 nan 0.000 0.279 82 P C -0.273 176.929 177.300 -0.163 0.000 1.282 82 P CA -0.549 62.128 63.100 -0.704 0.000 0.788 82 P CB 1.160 32.579 31.700 -0.468 0.000 1.139 83 E N 1.270 121.418 120.200 -0.086 0.000 2.384 83 E HA 0.060 4.410 4.350 0.000 0.000 0.266 83 E C -1.665 174.725 176.600 -0.351 0.000 1.012 83 E CA -1.765 54.564 56.400 -0.118 0.000 0.901 83 E CB 0.171 29.847 29.700 -0.040 0.000 0.967 83 E HN 0.245 nan 8.360 nan 0.000 0.435 84 P HA 0.021 nan 4.420 nan 0.000 0.218 84 P C 0.292 177.012 177.300 -0.965 0.000 1.793 84 P CA -0.094 62.566 63.100 -0.733 0.000 0.941 84 P CB 0.132 31.369 31.700 -0.772 0.000 1.919 85 M N 1.597 120.818 119.600 -0.632 0.000 2.149 85 M HA -0.107 4.373 4.480 0.000 0.000 0.261 85 M C 1.421 177.651 176.300 -0.117 0.000 1.064 85 M CA 2.147 57.266 55.300 -0.302 0.000 1.102 85 M CB -1.487 31.064 32.600 -0.081 0.000 1.369 85 M HN -0.082 nan 8.290 nan 0.000 0.408 86 T N -0.804 113.660 114.554 -0.150 0.000 2.867 86 T HA -0.150 4.200 4.350 0.000 0.000 0.268 86 T C 1.488 176.143 174.700 -0.076 0.000 1.057 86 T CA 1.518 63.565 62.100 -0.089 0.000 1.136 86 T CB -0.554 68.254 68.868 -0.100 0.000 0.874 86 T HN 0.543 nan 8.240 nan 0.000 0.466 87 Y N 0.330 120.484 120.300 -0.242 0.000 2.200 87 Y HA -0.111 4.440 4.550 0.000 0.000 0.290 87 Y C 1.968 177.894 175.900 0.044 0.000 1.137 87 Y CA 1.111 59.113 58.100 -0.164 0.000 1.163 87 Y CB -0.196 38.096 38.460 -0.281 0.000 0.988 87 Y HN 0.176 nan 8.280 nan 0.000 0.518 88 W N 0.626 121.944 121.300 0.030 0.000 2.388 88 W HA -0.065 4.594 4.660 -0.001 0.000 0.294 88 W C 2.303 178.775 176.519 -0.078 0.000 1.212 88 W CA 1.273 58.608 57.345 -0.017 0.000 1.271 88 W CB -0.850 28.622 29.460 0.019 0.000 1.126 88 W HN 0.116 nan 8.180 nan 0.000 0.535 89 R N -1.174 119.425 120.500 0.164 0.000 2.189 89 R HA 0.075 4.415 4.340 0.000 0.000 0.203 89 R C 1.604 177.897 176.300 -0.012 0.000 1.012 89 R CA 0.905 57.045 56.100 0.067 0.000 1.015 89 R CB 0.050 30.388 30.300 0.063 0.000 0.938 89 R HN 0.051 nan 8.270 nan 0.000 0.472 90 V N -0.369 119.507 119.914 -0.063 0.000 3.177 90 V HA 0.008 4.128 4.120 0.000 0.000 0.219 90 V C 1.796 177.785 176.094 -0.175 0.000 1.344 90 V CA 0.163 62.406 62.300 -0.095 0.000 1.324 90 V CB -0.068 31.712 31.823 -0.072 0.000 1.165 90 V HN 0.051 nan 8.190 nan 0.000 0.510 91 L N 1.116 122.186 121.223 -0.256 0.000 2.027 91 L HA 0.036 4.376 4.340 0.000 0.000 0.206 91 L C 2.492 179.012 176.870 -0.583 0.000 1.074 91 L CA 2.123 56.763 54.840 -0.335 0.000 0.745 91 L CB -0.980 40.953 42.059 -0.211 0.000 0.898 91 L HN 0.512 nan 8.230 nan 0.000 0.433 92 G N -0.895 107.221 108.800 -1.140 0.000 2.453 92 G HA2 0.379 4.339 3.960 0.000 0.000 0.215 92 G HA3 0.379 4.339 3.960 0.000 0.000 0.215 92 G C 0.443 175.135 174.900 -0.347 0.000 1.147 92 G CA 0.739 45.224 45.100 -1.025 0.000 0.802 92 G HN 0.486 nan 8.290 nan 0.000 0.535 93 A N -1.271 121.391 122.820 -0.263 0.000 2.511 93 A HA 0.655 4.975 4.320 0.000 0.000 0.293 93 A C -0.852 176.677 177.584 -0.091 0.000 1.098 93 A CA 0.015 51.981 52.037 -0.119 0.000 0.643 93 A CB 0.326 19.289 19.000 -0.061 0.000 1.302 93 A HN 0.533 nan 8.150 nan 0.000 0.446 94 S N 0.868 116.538 115.700 -0.050 0.000 2.438 94 S HA 0.480 4.950 4.470 0.000 0.000 0.293 94 S C -0.289 174.304 174.600 -0.012 0.000 1.141 94 S CA 0.074 58.254 58.200 -0.033 0.000 1.080 94 S CB -0.132 63.053 63.200 -0.025 0.000 0.978 94 S HN 0.726 nan 8.310 nan 0.000 0.479 95 E N 3.008 123.209 120.200 0.001 0.000 2.210 95 E HA -0.158 4.192 4.350 0.000 0.000 0.201 95 E C 0.773 177.384 176.600 0.018 0.000 1.339 95 E CA 0.928 57.340 56.400 0.019 0.000 0.699 95 E CB -2.298 27.410 29.700 0.013 0.000 1.126 95 E HN 0.790 nan 8.360 nan 0.000 0.355 96 T N -0.233 114.331 114.554 0.016 0.000 2.759 96 T HA -0.119 4.231 4.350 0.000 0.000 0.269 96 T C 2.035 176.716 174.700 -0.032 0.000 1.042 96 T CA 1.413 63.501 62.100 -0.019 0.000 1.140 96 T CB -0.008 68.833 68.868 -0.045 0.000 0.864 96 T HN 0.364 nan 8.240 nan 0.000 0.455 97 I N 1.351 121.915 120.570 -0.010 0.000 2.226 97 I HA -0.155 4.015 4.170 0.000 0.000 0.245 97 I C 2.891 179.100 176.117 0.153 0.000 1.100 97 I CA 1.063 62.387 61.300 0.041 0.000 1.374 97 I CB -0.452 37.571 38.000 0.038 0.000 1.057 97 I HN 0.185 nan 8.210 nan 0.000 0.413 98 A N 0.523 123.392 122.820 0.082 0.000 1.972 98 A HA -0.254 4.066 4.320 0.000 0.000 0.219 98 A C 2.171 179.806 177.584 0.085 0.000 1.169 98 A CA 2.033 54.118 52.037 0.080 0.000 0.635 98 A CB -0.966 18.053 19.000 0.032 0.000 0.810 98 A HN 0.578 nan 8.150 nan 0.000 0.446 99 N N -0.246 118.484 118.700 0.050 0.000 2.171 99 N HA -0.093 4.647 4.740 0.000 0.000 0.184 99 N C 1.769 177.289 175.510 0.017 0.000 1.021 99 N CA 1.222 54.290 53.050 0.029 0.000 0.854 99 N CB -0.160 38.333 38.487 0.010 0.000 0.994 99 N HN 0.505 nan 8.380 nan 0.000 0.426 100 I N 0.261 120.825 120.570 -0.011 0.000 2.226 100 I HA -0.276 3.895 4.170 0.000 0.000 0.245 100 I C 1.682 177.697 176.117 -0.170 0.000 1.100 100 I CA 1.173 62.403 61.300 -0.117 0.000 1.374 100 I CB -0.353 37.519 38.000 -0.213 0.000 1.057 100 I HN 0.192 nan 8.210 nan 0.000 0.413 101 Y N 0.744 121.031 120.300 -0.022 0.000 2.200 101 Y HA -0.221 4.331 4.550 0.003 0.000 0.290 101 Y C 2.850 178.767 175.900 0.028 0.000 1.137 101 Y CA 1.733 59.831 58.100 -0.004 0.000 1.163 101 Y CB -0.907 37.536 38.460 -0.029 0.000 0.988 101 Y HN 0.107 nan 8.280 nan 0.000 0.518 102 T N -1.163 113.477 114.554 0.144 0.000 2.788 102 T HA -0.162 4.188 4.350 0.000 0.000 0.268 102 T C 1.858 176.619 174.700 0.101 0.000 1.044 102 T CA 1.892 64.059 62.100 0.111 0.000 1.139 102 T CB -0.474 68.438 68.868 0.074 0.000 0.867 102 T HN 0.358 nan 8.240 nan 0.000 0.454 103 T N 1.507 116.091 114.554 0.049 0.000 2.770 103 T HA -0.093 4.257 4.350 0.000 0.000 0.263 103 T C 2.105 176.816 174.700 0.018 0.000 1.039 103 T CA 1.156 63.270 62.100 0.024 0.000 1.142 103 T CB -0.287 68.579 68.868 -0.002 0.000 0.868 103 T HN 0.251 nan 8.240 nan 0.000 0.435 104 Q N 0.589 120.390 119.800 0.001 0.000 2.124 104 Q HA -0.153 4.188 4.340 0.000 0.000 0.202 104 Q C 2.023 178.049 176.000 0.043 0.000 0.977 104 Q CA 1.571 57.370 55.803 -0.006 0.000 0.850 104 Q CB -0.437 28.273 28.738 -0.046 0.000 0.901 104 Q HN 0.700 nan 8.270 nan 0.000 0.429 105 H N 0.036 119.109 119.070 0.006 0.000 2.326 105 H HA -0.035 4.522 4.556 0.002 0.000 0.301 105 H C 1.672 177.005 175.328 0.008 0.000 1.081 105 H CA 1.634 57.693 56.048 0.019 0.000 1.334 105 H CB 0.265 30.050 29.762 0.039 0.000 1.385 105 H HN 0.251 nan 8.280 nan 0.000 0.504 106 R N 0.118 120.620 120.500 0.003 0.000 2.152 106 R HA -0.108 4.232 4.340 0.000 0.000 0.232 106 R C 2.492 178.743 176.300 -0.082 0.000 1.117 106 R CA 0.976 57.041 56.100 -0.057 0.000 0.981 106 R CB -0.274 30.040 30.300 0.024 0.000 0.870 106 R HN 0.255 nan 8.270 nan 0.000 0.451 107 L N 1.521 122.710 121.223 -0.057 0.000 2.072 107 L HA -0.091 4.250 4.340 0.000 0.000 0.205 107 L C 1.333 178.156 176.870 -0.079 0.000 1.079 107 L CA 1.905 56.712 54.840 -0.055 0.000 0.752 107 L CB -0.375 41.661 42.059 -0.038 0.000 0.906 107 L HN -0.045 nan 8.230 nan 0.000 0.436 108 D N -0.535 119.804 120.400 -0.101 0.000 2.178 108 D HA -0.165 4.475 4.640 0.000 0.000 0.201 108 D C 1.894 178.110 176.300 -0.141 0.000 0.980 108 D CA 1.019 54.954 54.000 -0.109 0.000 0.842 108 D CB -0.052 40.689 40.800 -0.098 0.000 0.948 108 D HN 0.483 nan 8.370 nan 0.000 0.472 109 Q N -0.513 119.160 119.800 -0.211 0.000 2.403 109 Q HA 0.163 4.504 4.340 0.000 0.000 0.203 109 Q C 1.057 176.993 176.000 -0.107 0.000 0.932 109 Q CA 0.462 56.152 55.803 -0.188 0.000 0.945 109 Q CB 0.742 29.310 28.738 -0.283 0.000 1.045 109 Q HN 0.317 nan 8.270 nan 0.000 0.511 110 G N 1.784 110.533 108.800 -0.086 0.000 2.198 110 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 110 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 110 G C 0.567 175.440 174.900 -0.044 0.000 1.025 110 G CA 0.747 45.814 45.100 -0.056 0.000 0.769 110 G HN 0.481 nan 8.290 nan 0.000 0.507 111 E N -0.705 119.466 120.200 -0.049 0.000 2.385 111 E HA 0.270 4.620 4.350 0.000 0.000 0.194 111 E C 1.452 178.041 176.600 -0.018 0.000 1.013 111 E CA 0.953 57.335 56.400 -0.030 0.000 0.866 111 E CB 0.292 29.976 29.700 -0.026 0.000 0.832 111 E HN 0.903 nan 8.360 nan 0.000 0.500 112 I N -2.480 118.077 120.570 -0.021 0.000 3.095 112 I HA 0.431 4.601 4.170 0.000 0.000 0.310 112 I C -0.103 176.004 176.117 -0.016 0.000 1.196 112 I CA -1.314 59.978 61.300 -0.013 0.000 0.985 112 I CB 2.097 40.093 38.000 -0.008 0.000 1.250 112 I HN -0.211 nan 8.210 nan 0.000 0.446 113 S N 2.522 118.215 115.700 -0.011 0.000 2.681 113 S HA 0.633 5.104 4.470 0.000 0.000 0.270 113 S C 1.159 175.752 174.600 -0.011 0.000 1.209 113 S CA -0.069 58.123 58.200 -0.012 0.000 0.988 113 S CB 1.597 64.793 63.200 -0.008 0.000 1.006 113 S HN 1.026 nan 8.310 nan 0.000 0.558 114 A N 1.148 123.961 122.820 -0.012 0.000 1.902 114 A HA 0.132 4.452 4.320 0.000 0.000 0.217 114 A C 2.178 179.761 177.584 -0.002 0.000 1.181 114 A CA 1.758 53.789 52.037 -0.010 0.000 0.623 114 A CB -1.863 17.131 19.000 -0.010 0.000 0.818 114 A HN 1.154 nan 8.150 nan 0.000 0.443 115 G N 0.120 108.920 108.800 -0.000 0.000 2.418 115 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 115 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 115 G C 1.076 175.977 174.900 0.003 0.000 1.158 115 G CA 1.237 46.338 45.100 0.002 0.000 0.771 115 G HN 0.513 nan 8.290 nan 0.000 0.545 116 D N 1.289 121.690 120.400 0.001 0.000 2.117 116 D HA -0.028 4.613 4.640 0.000 0.000 0.198 116 D C 2.774 179.077 176.300 0.004 0.000 0.982 116 D CA 1.189 55.191 54.000 0.003 0.000 0.828 116 D CB -0.614 40.187 40.800 0.001 0.000 0.967 116 D HN 0.330 nan 8.370 nan 0.000 0.464 117 A N 1.368 124.189 122.820 0.001 0.000 1.877 117 A HA -0.039 4.281 4.320 0.000 0.000 0.216 117 A C 2.372 179.960 177.584 0.008 0.000 1.186 117 A CA 2.335 54.372 52.037 0.000 0.000 0.620 117 A CB -0.835 18.161 19.000 -0.007 0.000 0.822 117 A HN 0.244 nan 8.150 nan 0.000 0.443 118 A N 0.013 122.839 122.820 0.010 0.000 1.908 118 A HA -0.044 4.276 4.320 0.000 0.000 0.218 118 A C 2.388 179.983 177.584 0.019 0.000 1.181 118 A CA 2.511 54.558 52.037 0.017 0.000 0.627 118 A CB -1.385 17.623 19.000 0.013 0.000 0.818 118 A HN 1.213 nan 8.150 nan 0.000 0.445 119 V N -1.974 117.949 119.914 0.014 0.000 2.295 119 V HA -0.191 3.929 4.120 0.000 0.000 0.246 119 V C 2.180 178.291 176.094 0.028 0.000 1.049 119 V CA 2.287 64.598 62.300 0.019 0.000 1.024 119 V CB -1.464 30.367 31.823 0.014 0.000 0.648 119 V HN 0.228 nan 8.190 nan 0.000 0.447 120 V N -0.415 119.512 119.914 0.023 0.000 2.343 120 V HA -0.236 3.884 4.120 0.000 0.000 0.247 120 V C 2.642 178.754 176.094 0.030 0.000 1.051 120 V CA 2.669 64.983 62.300 0.023 0.000 1.036 120 V CB -0.836 30.994 31.823 0.012 0.000 0.654 120 V HN 0.511 nan 8.190 nan 0.000 0.451 121 M N 0.352 119.970 119.600 0.031 0.000 2.117 121 M HA -0.132 4.349 4.480 0.000 0.000 0.262 121 M C 2.177 178.539 176.300 0.103 0.000 1.065 121 M CA 2.039 57.365 55.300 0.043 0.000 1.114 121 M CB -0.984 31.638 32.600 0.037 0.000 1.361 121 M HN 0.390 nan 8.290 nan 0.000 0.408 122 T N -0.589 114.034 114.554 0.115 0.000 2.674 122 T HA -0.113 4.238 4.350 0.000 0.000 0.265 122 T C 1.973 176.817 174.700 0.240 0.000 1.039 122 T CA 1.887 64.106 62.100 0.198 0.000 1.150 122 T CB -0.440 68.465 68.868 0.061 0.000 0.864 122 T HN 0.359 nan 8.240 nan 0.000 0.427 123 S N 1.149 116.929 115.700 0.134 0.000 2.368 123 S HA -0.038 4.432 4.470 0.000 0.000 0.225 123 S C 2.556 177.211 174.600 0.093 0.000 1.030 123 S CA 0.953 59.222 58.200 0.114 0.000 0.999 123 S CB -0.563 62.679 63.200 0.071 0.000 0.844 123 S HN 0.580 nan 8.310 nan 0.000 0.459 124 A N 1.363 124.220 122.820 0.062 0.000 1.908 124 A HA -0.155 4.166 4.320 0.000 0.000 0.218 124 A C 2.134 179.717 177.584 -0.001 0.000 1.181 124 A CA 1.272 53.318 52.037 0.014 0.000 0.627 124 A CB -0.566 18.423 19.000 -0.019 0.000 0.818 124 A HN 0.360 nan 8.150 nan 0.000 0.445 125 Q N -0.569 119.254 119.800 0.038 0.000 2.170 125 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 125 Q C 2.118 178.061 176.000 -0.095 0.000 0.976 125 Q CA 0.842 56.628 55.803 -0.029 0.000 0.858 125 Q CB -0.369 28.398 28.738 0.049 0.000 0.907 125 Q HN 0.646 nan 8.270 nan 0.000 0.433 126 I N 0.522 121.098 120.570 0.010 0.000 2.179 126 I HA -0.224 3.946 4.170 0.000 0.000 0.242 126 I C 2.037 178.193 176.117 0.065 0.000 1.088 126 I CA 1.422 62.732 61.300 0.018 0.000 1.357 126 I CB -1.313 36.766 38.000 0.132 0.000 1.051 126 I HN 0.170 nan 8.210 nan 0.000 0.409 127 T N 1.146 115.763 114.554 0.104 0.000 2.720 127 T HA -0.176 4.174 4.350 0.000 0.000 0.268 127 T C 1.946 176.807 174.700 0.268 0.000 1.037 127 T CA 1.221 63.449 62.100 0.214 0.000 1.144 127 T CB -0.117 68.833 68.868 0.137 0.000 0.864 127 T HN 0.136 nan 8.240 nan 0.000 0.444 128 M N 0.956 120.596 119.600 0.067 0.000 2.159 128 M HA 0.045 4.525 4.480 0.000 0.000 0.263 128 M C 2.652 179.116 176.300 0.273 0.000 1.063 128 M CA 1.294 56.597 55.300 0.006 0.000 1.110 128 M CB -1.535 30.880 32.600 -0.309 0.000 1.374 128 M HN 0.389 nan 8.290 nan 0.000 0.411 129 G N -0.920 107.968 108.800 0.146 0.000 2.777 129 G HA2 -0.072 3.888 3.960 0.000 0.000 0.211 129 G HA3 -0.072 3.888 3.960 0.000 0.000 0.211 129 G C 1.538 176.485 174.900 0.078 0.000 1.149 129 G CA -0.016 45.203 45.100 0.198 0.000 0.785 129 G HN 0.260 nan 8.290 nan 0.000 0.536 130 M N 1.404 120.997 119.600 -0.013 0.000 2.108 130 M HA -0.023 4.457 4.480 0.000 0.000 0.261 130 M C -0.712 175.429 176.300 -0.265 0.000 1.066 130 M CA 1.474 56.692 55.300 -0.136 0.000 1.107 130 M CB -1.086 31.428 32.600 -0.143 0.000 1.356 130 M HN 0.045 nan 8.290 nan 0.000 0.406 131 P HA -0.116 nan 4.420 nan 0.000 0.218 131 P C 0.876 178.166 177.300 -0.018 0.000 1.149 131 P CA 1.332 64.206 63.100 -0.377 0.000 0.817 131 P CB -0.369 30.990 31.700 -0.569 0.000 0.785 132 Y N -0.135 120.222 120.300 0.096 0.000 2.263 132 Y HA 0.013 4.563 4.550 -0.000 0.000 0.292 132 Y C 2.602 178.500 175.900 -0.004 0.000 1.130 132 Y CA 0.820 58.964 58.100 0.073 0.000 1.179 132 Y CB -1.642 36.837 38.460 0.033 0.000 0.998 132 Y HN -0.099 nan 8.280 nan 0.000 0.532 133 A N -0.652 122.251 122.820 0.138 0.000 1.898 133 A HA -0.113 4.207 4.320 0.000 0.000 0.216 133 A C 2.455 180.068 177.584 0.047 0.000 1.181 133 A CA 1.652 53.723 52.037 0.057 0.000 0.620 133 A CB -1.209 17.813 19.000 0.036 0.000 0.819 133 A HN 0.274 nan 8.150 nan 0.000 0.442 134 V N -0.258 119.676 119.914 0.034 0.000 2.427 134 V HA -0.174 3.946 4.120 0.000 0.000 0.248 134 V C 2.608 178.753 176.094 0.085 0.000 1.051 134 V CA 2.763 65.085 62.300 0.037 0.000 1.048 134 V CB -0.744 31.072 31.823 -0.011 0.000 0.666 134 V HN 0.636 nan 8.190 nan 0.000 0.456 135 T N -0.373 114.267 114.554 0.142 0.000 2.708 135 T HA -0.220 4.130 4.350 0.000 0.000 0.266 135 T C 1.795 176.581 174.700 0.143 0.000 1.037 135 T CA 1.774 63.986 62.100 0.188 0.000 1.146 135 T CB -0.453 68.568 68.868 0.256 0.000 0.865 135 T HN 0.662 nan 8.240 nan 0.000 0.435 136 D N 1.052 121.508 120.400 0.092 0.000 2.123 136 D HA -0.118 4.522 4.640 0.000 0.000 0.196 136 D C 2.276 178.618 176.300 0.069 0.000 0.992 136 D CA 1.321 55.350 54.000 0.048 0.000 0.833 136 D CB -0.045 40.732 40.800 -0.039 0.000 0.954 136 D HN 0.393 nan 8.370 nan 0.000 0.455 137 A N 0.659 123.517 122.820 0.063 0.000 1.930 137 A HA -0.099 4.222 4.320 0.000 0.000 0.217 137 A C 2.512 180.143 177.584 0.078 0.000 1.175 137 A CA 1.843 53.915 52.037 0.059 0.000 0.627 137 A CB -0.673 18.354 19.000 0.045 0.000 0.815 137 A HN 0.304 nan 8.150 nan 0.000 0.443 138 V N -2.785 117.190 119.914 0.100 0.000 2.719 138 V HA 0.011 4.131 4.120 0.000 0.000 0.252 138 V C 2.136 178.349 176.094 0.198 0.000 1.065 138 V CA 1.323 63.699 62.300 0.127 0.000 1.086 138 V CB -0.687 31.207 31.823 0.118 0.000 0.700 138 V HN 0.405 nan 8.190 nan 0.000 0.467 139 L N 0.434 121.772 121.223 0.192 0.000 2.109 139 L HA 0.045 4.385 4.340 0.000 0.000 0.207 139 L C 3.018 180.031 176.870 0.239 0.000 1.086 139 L CA 1.328 56.314 54.840 0.244 0.000 0.760 139 L CB -0.723 41.460 42.059 0.207 0.000 0.910 139 L HN 0.420 nan 8.230 nan 0.000 0.437 140 A N 1.085 123.994 122.820 0.149 0.000 1.909 140 A HA -0.237 4.083 4.320 0.000 0.000 0.221 140 A C -0.180 177.446 177.584 0.071 0.000 1.223 140 A CA 2.433 54.531 52.037 0.102 0.000 0.658 140 A CB -2.124 16.916 19.000 0.067 0.000 0.831 140 A HN 0.329 nan 8.150 nan 0.000 0.462 141 P HA -0.116 nan 4.420 nan 0.000 0.222 141 P C 0.933 178.138 177.300 -0.159 0.000 1.147 141 P CA 1.236 64.276 63.100 -0.101 0.000 0.790 141 P CB -0.231 31.352 31.700 -0.195 0.000 0.780 142 H N -1.424 117.681 119.070 0.059 0.000 2.548 142 H HA 0.091 4.647 4.556 0.000 0.000 0.268 142 H C 0.669 176.041 175.328 0.073 0.000 0.975 142 H CA 0.316 56.401 56.048 0.062 0.000 1.195 142 H CB 0.186 29.986 29.762 0.064 0.000 1.397 142 H HN 0.101 nan 8.280 nan 0.000 0.572 143 I N 1.890 122.567 120.570 0.178 0.000 2.337 143 I HA 0.143 4.313 4.170 0.000 0.000 0.291 143 I C 1.352 177.542 176.117 0.121 0.000 1.046 143 I CA -0.008 61.383 61.300 0.151 0.000 1.324 143 I CB 0.645 38.732 38.000 0.145 0.000 1.409 143 I HN 0.032 nan 8.210 nan 0.000 0.494 144 G N 4.694 113.576 108.800 0.136 0.000 2.695 144 G HA2 0.590 4.550 3.960 0.000 0.000 0.213 144 G HA3 0.590 4.550 3.960 0.000 0.000 0.213 144 G C 0.226 175.213 174.900 0.145 0.000 1.406 144 G CA -0.401 44.781 45.100 0.136 0.000 1.049 144 G HN 0.688 nan 8.290 nan 0.000 0.573 145 G N -1.232 107.677 108.800 0.182 0.000 2.562 145 G HA2 0.449 4.409 3.960 0.000 0.000 0.275 145 G HA3 0.449 4.409 3.960 0.000 0.000 0.275 145 G C -0.319 174.664 174.900 0.139 0.000 1.196 145 G CA -0.464 44.735 45.100 0.164 0.000 0.908 145 G HN 0.506 nan 8.290 nan 0.000 0.524 146 E N 0.050 120.307 120.200 0.095 0.000 2.328 146 E HA 0.344 4.694 4.350 0.000 0.000 0.265 146 E C 0.640 177.218 176.600 -0.037 0.000 1.057 146 E CA -0.131 56.288 56.400 0.031 0.000 0.916 146 E CB 0.799 30.537 29.700 0.062 0.000 0.993 146 E HN 0.526 nan 8.360 nan 0.000 0.446 152 A N 0.724 123.618 122.820 0.123 0.000 2.299 152 A HA 0.731 5.051 4.320 0.000 0.000 0.332 152 A C -2.228 175.382 177.584 0.043 0.000 1.131 152 A CA -1.483 50.587 52.037 0.055 0.000 0.844 152 A CB -0.286 18.727 19.000 0.021 0.000 1.251 152 A HN 0.475 nan 8.150 nan 0.000 0.486 153 P HA 0.216 nan 4.420 nan 0.000 0.270 153 P C -2.520 174.783 177.300 0.006 0.000 1.221 153 P CA -0.596 62.515 63.100 0.018 0.000 0.788 153 P CB -0.384 31.328 31.700 0.020 0.000 0.904 154 P HA 0.100 nan 4.420 nan 0.000 0.268 154 P C -2.382 174.911 177.300 -0.011 0.000 1.204 154 P CA -1.000 62.092 63.100 -0.013 0.000 0.768 154 P CB -0.711 30.980 31.700 -0.016 0.000 0.842 155 P HA 0.034 nan 4.420 nan 0.000 0.269 155 P C 0.656 177.949 177.300 -0.012 0.000 1.209 155 P CA -0.066 63.025 63.100 -0.015 0.000 0.776 155 P CB 0.595 32.282 31.700 -0.022 0.000 0.876 156 A N 2.823 125.641 122.820 -0.003 0.000 1.933 156 A HA -0.028 4.292 4.320 0.000 0.000 0.218 156 A C 0.905 178.481 177.584 -0.014 0.000 1.175 156 A CA 1.417 53.453 52.037 -0.003 0.000 0.628 156 A CB -0.597 18.408 19.000 0.008 0.000 0.814 156 A HN 0.558 nan 8.150 nan 0.000 0.444 157 L N -2.046 119.166 121.223 -0.017 0.000 2.445 157 L HA 0.604 4.944 4.340 0.000 0.000 0.262 157 L C -1.227 175.621 176.870 -0.036 0.000 0.974 157 L CA 0.033 54.854 54.840 -0.031 0.000 0.822 157 L CB 2.326 44.364 42.059 -0.035 0.000 1.339 157 L HN -0.063 nan 8.230 nan 0.000 0.409 158 T N 5.307 119.829 114.554 -0.052 0.000 2.812 158 T HA 0.654 5.004 4.350 0.000 0.000 0.282 158 T C -0.785 173.856 174.700 -0.098 0.000 0.990 158 T CA -0.283 61.781 62.100 -0.060 0.000 0.960 158 T CB 1.002 69.835 68.868 -0.059 0.000 0.948 158 T HN 0.467 nan 8.240 nan 0.000 0.438 159 L N 4.370 125.521 121.223 -0.121 0.000 2.333 159 L HA 0.592 4.933 4.340 0.000 0.000 0.280 159 L C -0.627 176.082 176.870 -0.269 0.000 1.004 159 L CA -1.072 53.607 54.840 -0.269 0.000 0.820 159 L CB 1.412 43.225 42.059 -0.411 0.000 1.247 159 L HN 0.418 nan 8.230 nan 0.000 0.416 160 I N 3.294 123.712 120.570 -0.253 0.000 2.362 160 I HA 0.362 4.532 4.170 0.000 0.000 0.289 160 I C -0.430 175.630 176.117 -0.096 0.000 0.994 160 I CA -0.264 60.985 61.300 -0.085 0.000 1.158 160 I CB 1.171 39.170 38.000 -0.001 0.000 1.315 160 I HN 0.323 nan 8.210 nan 0.000 0.451 161 F N 3.574 123.475 119.950 -0.081 0.000 2.421 161 F HA 0.270 4.797 4.527 0.000 0.000 0.337 161 F C 0.964 176.854 175.800 0.151 0.000 1.105 161 F CA -0.668 57.296 58.000 -0.059 0.000 1.049 161 F CB 1.067 39.956 39.000 -0.185 0.000 1.139 161 F HN 0.368 nan 8.300 nan 0.000 0.479 162 D N 5.054 125.659 120.400 0.342 0.000 2.453 162 D HA 0.295 4.936 4.640 0.000 0.000 0.223 162 D C -0.125 176.393 176.300 0.362 0.000 1.183 162 D CA 0.209 54.428 54.000 0.365 0.000 0.933 162 D CB -0.057 40.920 40.800 0.295 0.000 1.038 162 D HN 0.619 nan 8.370 nan 0.000 0.513 163 R N 1.167 121.864 120.500 0.329 0.000 1.516 163 R HA -0.158 4.182 4.340 0.000 0.000 0.427 163 R C -0.410 175.972 176.300 0.137 0.000 1.308 163 R CA -0.160 56.060 56.100 0.200 0.000 1.110 163 R CB -0.662 29.672 30.300 0.058 0.000 3.153 163 R HN 0.615 nan 8.270 nan 0.000 0.525 164 H N 2.266 121.274 119.070 -0.103 0.000 2.595 164 H HA 0.258 4.814 4.556 0.000 0.000 0.346 164 H C -1.801 173.256 175.328 -0.453 0.000 1.181 164 H CA -2.173 53.691 56.048 -0.307 0.000 1.242 164 H CB 1.949 31.482 29.762 -0.382 0.000 1.652 164 H HN 0.209 nan 8.280 nan 0.000 0.548 165 P HA -0.156 nan 4.420 nan 0.000 0.217 165 P C 1.630 178.883 177.300 -0.079 0.000 1.148 165 P CA 1.702 64.591 63.100 -0.352 0.000 0.828 165 P CB -0.167 31.314 31.700 -0.365 0.000 0.783 166 I N -4.379 116.314 120.570 0.204 0.000 2.916 166 I HA -0.102 4.068 4.170 0.000 0.000 0.267 166 I C 1.903 178.066 176.117 0.077 0.000 1.263 166 I CA 1.197 62.567 61.300 0.117 0.000 1.471 166 I CB -0.919 37.122 38.000 0.070 0.000 1.089 166 I HN -0.188 nan 8.210 nan 0.000 0.468 167 A N 1.806 124.688 122.820 0.103 0.000 1.877 167 A HA 0.030 4.350 4.320 0.000 0.000 0.216 167 A C 2.511 180.258 177.584 0.273 0.000 1.186 167 A CA 1.912 54.102 52.037 0.255 0.000 0.620 167 A CB -0.844 18.329 19.000 0.289 0.000 0.822 167 A HN 0.586 nan 8.150 nan 0.000 0.443 168 A N -1.409 121.505 122.820 0.156 0.000 2.132 168 A HA 0.394 4.715 4.320 0.000 0.000 0.213 168 A C 1.825 179.385 177.584 -0.040 0.000 1.154 168 A CA 0.695 52.808 52.037 0.127 0.000 0.753 168 A CB -0.220 18.928 19.000 0.246 0.000 0.826 168 A HN 0.411 nan 8.150 nan 0.000 0.469 169 L N -1.423 119.771 121.223 -0.049 0.000 2.616 169 L HA 0.234 4.574 4.340 0.000 0.000 0.229 169 L C 1.716 178.612 176.870 0.044 0.000 1.110 169 L CA 0.171 54.929 54.840 -0.135 0.000 0.884 169 L CB 0.588 42.610 42.059 -0.062 0.000 1.115 169 L HN 0.454 nan 8.230 nan 0.000 0.481 170 L N -2.753 118.501 121.223 0.051 0.000 2.603 170 L HA 0.139 4.479 4.340 0.000 0.000 0.189 170 L C 1.969 178.839 176.870 0.001 0.000 1.082 170 L CA 1.048 55.919 54.840 0.050 0.000 0.921 170 L CB -0.216 41.837 42.059 -0.009 0.000 1.694 170 L HN -0.034 nan 8.230 nan 0.000 0.491 171 C N -0.216 119.034 119.300 -0.085 0.000 2.462 171 C HA -0.066 4.394 4.460 0.000 0.000 0.278 171 C C 2.514 177.378 174.990 -0.210 0.000 1.253 171 C CA 0.918 59.763 59.018 -0.288 0.000 1.713 171 C CB -1.069 26.266 27.740 -0.675 0.000 2.049 171 C HN 0.613 nan 8.230 nan 0.000 0.477 172 Y N 1.319 121.625 120.300 0.010 0.000 2.242 172 Y HA -0.055 4.495 4.550 -0.000 0.000 0.291 172 Y C -0.063 175.872 175.900 0.058 0.000 1.137 172 Y CA 1.698 59.829 58.100 0.052 0.000 1.181 172 Y CB -1.818 36.677 38.460 0.058 0.000 0.989 172 Y HN 0.320 nan 8.280 nan 0.000 0.527 173 P HA -0.181 nan 4.420 nan 0.000 0.216 173 P C 1.415 178.822 177.300 0.178 0.000 1.153 173 P CA 2.263 65.510 63.100 0.244 0.000 0.848 173 P CB -0.103 31.833 31.700 0.394 0.000 0.787 174 A N 0.042 122.932 122.820 0.115 0.000 1.902 174 A HA -0.133 4.187 4.320 0.000 0.000 0.217 174 A C 2.314 179.937 177.584 0.064 0.000 1.181 174 A CA 2.151 54.241 52.037 0.088 0.000 0.623 174 A CB -1.635 17.362 19.000 -0.005 0.000 0.818 174 A HN 0.190 nan 8.150 nan 0.000 0.443 175 A N -0.565 122.246 122.820 -0.016 0.000 1.930 175 A HA -0.130 4.190 4.320 0.000 0.000 0.217 175 A C 2.191 179.773 177.584 -0.003 0.000 1.175 175 A CA 1.329 53.341 52.037 -0.042 0.000 0.627 175 A CB -0.412 18.531 19.000 -0.095 0.000 0.815 175 A HN 0.397 nan 8.150 nan 0.000 0.443 176 R N -1.587 118.944 120.500 0.052 0.000 2.115 176 R HA -0.128 4.212 4.340 0.000 0.000 0.230 176 R C 1.984 178.308 176.300 0.041 0.000 1.111 176 R CA 1.511 57.636 56.100 0.043 0.000 0.976 176 R CB -0.947 29.395 30.300 0.070 0.000 0.870 176 R HN 0.778 nan 8.270 nan 0.000 0.445 177 Y N 1.633 121.918 120.300 -0.026 0.000 2.145 177 Y HA -0.143 4.407 4.550 0.001 0.000 0.286 177 Y C 2.026 177.883 175.900 -0.072 0.000 1.145 177 Y CA 1.345 59.416 58.100 -0.049 0.000 1.148 177 Y CB -0.540 37.883 38.460 -0.061 0.000 0.981 177 Y HN -0.096 nan 8.280 nan 0.000 0.507 178 L N -0.270 120.734 121.223 -0.364 0.000 2.191 178 L HA -0.216 4.124 4.340 0.000 0.000 0.212 178 L C 2.057 178.755 176.870 -0.287 0.000 1.103 178 L CA 0.914 55.501 54.840 -0.422 0.000 0.769 178 L CB -0.460 41.469 42.059 -0.218 0.000 0.908 178 L HN 0.312 nan 8.230 nan 0.000 0.438 179 M N -0.694 118.800 119.600 -0.178 0.000 2.618 179 M HA 0.137 4.617 4.480 0.000 0.000 0.240 179 M C 1.588 177.816 176.300 -0.121 0.000 1.123 179 M CA 0.902 56.129 55.300 -0.121 0.000 1.060 179 M CB -0.628 31.931 32.600 -0.068 0.000 1.535 179 M HN 0.422 nan 8.290 nan 0.000 0.507 180 G N 0.586 109.287 108.800 -0.165 0.000 2.176 180 G HA2 -0.256 3.704 3.960 0.000 0.000 0.253 180 G HA3 -0.256 3.704 3.960 0.000 0.000 0.253 180 G C 0.773 175.642 174.900 -0.052 0.000 0.979 180 G CA 0.726 45.754 45.100 -0.119 0.000 0.641 180 G HN 0.565 nan 8.290 nan 0.000 0.530 181 S N -1.082 114.600 115.700 -0.030 0.000 2.568 181 S HA 0.735 5.205 4.470 0.000 0.000 0.232 181 S C 0.507 175.127 174.600 0.033 0.000 0.975 181 S CA 0.092 58.290 58.200 -0.003 0.000 0.949 181 S CB 0.324 63.514 63.200 -0.016 0.000 0.829 181 S HN 0.457 nan 8.310 nan 0.000 0.479 182 M N 2.162 121.806 119.600 0.074 0.000 2.484 182 M HA 0.361 4.841 4.480 0.000 0.000 0.289 182 M C -0.688 175.701 176.300 0.148 0.000 1.206 182 M CA -0.444 54.916 55.300 0.100 0.000 0.892 182 M CB 2.696 35.371 32.600 0.126 0.000 1.712 182 M HN 0.303 nan 8.290 nan 0.000 0.462 183 T N -1.575 113.019 114.554 0.066 0.000 2.899 183 T HA 0.423 4.773 4.350 0.000 0.000 0.284 183 T C -1.951 172.721 174.700 -0.047 0.000 1.004 183 T CA -1.453 60.680 62.100 0.054 0.000 1.043 183 T CB 0.845 69.706 68.868 -0.011 0.000 1.013 183 T HN 0.453 nan 8.240 nan 0.000 0.518 184 P HA -0.086 nan 4.420 nan 0.000 0.219 184 P C 1.133 178.278 177.300 -0.259 0.000 1.150 184 P CA 1.047 63.895 63.100 -0.421 0.000 0.814 184 P CB 0.151 31.500 31.700 -0.585 0.000 0.787 185 Q N 0.546 120.204 119.800 -0.237 0.000 2.084 185 Q HA -0.057 4.284 4.340 0.000 0.000 0.202 185 Q C 2.494 178.426 176.000 -0.115 0.000 0.978 185 Q CA 2.061 57.771 55.803 -0.156 0.000 0.844 185 Q CB -1.374 27.356 28.738 -0.013 0.000 0.898 185 Q HN 0.225 nan 8.270 nan 0.000 0.426 186 A N 0.114 122.835 122.820 -0.165 0.000 1.930 186 A HA -0.124 4.197 4.320 0.000 0.000 0.217 186 A C 2.320 179.664 177.584 -0.399 0.000 1.175 186 A CA 1.343 53.190 52.037 -0.316 0.000 0.627 186 A CB -0.753 18.062 19.000 -0.309 0.000 0.815 186 A HN 0.223 nan 8.150 nan 0.000 0.443 187 V N 0.235 120.043 119.914 -0.177 0.000 2.343 187 V HA -0.265 3.855 4.120 0.000 0.000 0.247 187 V C 2.524 178.601 176.094 -0.028 0.000 1.051 187 V CA 1.985 64.278 62.300 -0.012 0.000 1.036 187 V CB -0.768 31.115 31.823 0.099 0.000 0.654 187 V HN 0.578 nan 8.190 nan 0.000 0.451 188 L N -0.053 121.102 121.223 -0.112 0.000 2.201 188 L HA -0.116 4.224 4.340 0.000 0.000 0.212 188 L C 2.678 179.521 176.870 -0.044 0.000 1.105 188 L CA 1.232 55.986 54.840 -0.145 0.000 0.775 188 L CB -0.757 41.194 42.059 -0.180 0.000 0.913 188 L HN 0.364 nan 8.230 nan 0.000 0.440 189 A N 0.059 122.841 122.820 -0.064 0.000 1.898 189 A HA -0.195 4.125 4.320 0.000 0.000 0.216 189 A C 2.019 179.647 177.584 0.074 0.000 1.181 189 A CA 1.309 53.325 52.037 -0.034 0.000 0.620 189 A CB -0.633 18.294 19.000 -0.122 0.000 0.819 189 A HN 0.256 nan 8.150 nan 0.000 0.442 190 F N 0.117 120.078 119.950 0.018 0.000 2.126 190 F HA -0.149 4.378 4.527 0.000 0.000 0.299 190 F C 2.564 178.367 175.800 0.005 0.000 1.096 190 F CA 0.893 58.906 58.000 0.022 0.000 1.255 190 F CB -1.161 37.859 39.000 0.033 0.000 0.997 190 F HN 0.031 nan 8.300 nan 0.000 0.479 191 V N 0.058 120.071 119.914 0.164 0.000 2.332 191 V HA -0.310 3.810 4.120 0.000 0.000 0.248 191 V C 2.616 178.736 176.094 0.045 0.000 1.055 191 V CA 1.788 64.118 62.300 0.051 0.000 1.038 191 V CB -1.416 30.367 31.823 -0.068 0.000 0.651 191 V HN 0.348 nan 8.190 nan 0.000 0.450 192 A N -0.701 122.149 122.820 0.049 0.000 2.070 192 A HA -0.083 4.237 4.320 0.000 0.000 0.220 192 A C 2.046 179.667 177.584 0.061 0.000 1.159 192 A CA 1.416 53.483 52.037 0.050 0.000 0.656 192 A CB -0.430 18.602 19.000 0.052 0.000 0.800 192 A HN 0.556 nan 8.150 nan 0.000 0.453 193 L N -0.329 120.949 121.223 0.092 0.000 2.592 193 L HA 0.228 4.568 4.340 0.000 0.000 0.227 193 L C 0.079 176.988 176.870 0.065 0.000 1.127 193 L CA -0.371 54.522 54.840 0.089 0.000 0.884 193 L CB -0.175 41.966 42.059 0.137 0.000 1.065 193 L HN 0.258 nan 8.230 nan 0.000 0.457 194 I N 2.604 123.208 120.570 0.057 0.000 2.683 194 I HA 0.007 4.177 4.170 0.000 0.000 0.286 194 I C -1.613 174.522 176.117 0.031 0.000 1.175 194 I CA -1.458 59.866 61.300 0.039 0.000 1.429 194 I CB 0.275 38.296 38.000 0.035 0.000 1.371 194 I HN -0.106 nan 8.210 nan 0.000 0.569 195 P HA 0.161 nan 4.420 nan 0.000 0.272 195 P C -2.528 174.786 177.300 0.023 0.000 1.223 195 P CA -1.386 61.725 63.100 0.018 0.000 0.784 195 P CB -0.356 31.347 31.700 0.006 0.000 0.923 196 P HA -0.003 nan 4.420 nan 0.000 0.263 196 P C -0.165 177.152 177.300 0.028 0.000 1.175 196 P CA 0.748 63.862 63.100 0.024 0.000 0.761 196 P CB -0.195 31.520 31.700 0.024 0.000 0.794 197 T N 4.695 119.262 114.554 0.023 0.000 2.738 197 T HA 0.179 4.529 4.350 0.000 0.000 0.293 197 T C 0.657 175.380 174.700 0.037 0.000 0.913 197 T CA -0.216 61.897 62.100 0.021 0.000 1.103 197 T CB -0.394 68.464 68.868 -0.016 0.000 0.880 197 T HN 0.178 nan 8.240 nan 0.000 0.526 198 L N 5.333 126.593 121.223 0.061 0.000 2.467 198 L HA 0.224 4.564 4.340 0.000 0.000 0.270 198 L C -1.772 175.159 176.870 0.103 0.000 1.205 198 L CA -1.976 52.916 54.840 0.086 0.000 0.828 198 L CB -0.149 41.980 42.059 0.116 0.000 1.101 198 L HN 0.322 nan 8.230 nan 0.000 0.479 199 P HA 0.001 nan 4.420 nan 0.000 0.268 199 P C 0.461 177.873 177.300 0.187 0.000 1.208 199 P CA 0.586 63.770 63.100 0.139 0.000 0.777 199 P CB 0.481 32.255 31.700 0.124 0.000 0.875 200 G N 0.913 109.869 108.800 0.259 0.000 2.198 200 G HA2 -0.229 3.732 3.960 0.000 0.000 0.260 200 G HA3 -0.229 3.732 3.960 0.000 0.000 0.260 200 G C 0.120 175.222 174.900 0.337 0.000 1.025 200 G CA 0.081 45.347 45.100 0.275 0.000 0.769 200 G HN 0.573 nan 8.290 nan 0.000 0.507 201 T N 1.905 116.662 114.554 0.338 0.000 2.776 201 T HA 0.336 4.686 4.350 0.000 0.000 0.292 201 T C 0.297 175.203 174.700 0.344 0.000 0.921 201 T CA -0.261 62.013 62.100 0.289 0.000 1.038 201 T CB 0.201 69.112 68.868 0.070 0.000 0.910 201 T HN 0.361 nan 8.240 nan 0.000 0.536 202 N N 4.191 123.156 118.700 0.442 0.000 2.425 202 N HA 0.400 5.140 4.740 0.000 0.000 0.268 202 N C -0.593 175.186 175.510 0.448 0.000 0.991 202 N CA -0.358 52.975 53.050 0.472 0.000 0.931 202 N CB 1.817 40.523 38.487 0.366 0.000 1.130 202 N HN 0.501 nan 8.380 nan 0.000 0.493 203 I N 1.839 122.631 120.570 0.370 0.000 2.406 203 I HA 0.290 4.460 4.170 0.000 0.000 0.290 203 I C -0.254 176.063 176.117 0.334 0.000 0.999 203 I CA -1.007 60.465 61.300 0.288 0.000 1.124 203 I CB 2.009 40.059 38.000 0.083 0.000 1.289 203 I HN -0.008 nan 8.210 nan 0.000 0.441 204 V N 7.319 127.413 119.914 0.299 0.000 2.328 204 V HA 0.405 4.526 4.120 0.000 0.000 0.278 204 V C 0.240 176.463 176.094 0.215 0.000 1.021 204 V CA -0.436 62.025 62.300 0.269 0.000 0.838 204 V CB 1.262 33.204 31.823 0.200 0.000 0.999 204 V HN 0.497 nan 8.190 nan 0.000 0.447 205 L N 3.666 125.003 121.223 0.190 0.000 2.400 205 L HA 0.875 5.215 4.340 0.000 0.000 0.264 205 L C 0.798 177.780 176.870 0.186 0.000 1.061 205 L CA -0.459 54.468 54.840 0.146 0.000 0.799 205 L CB 1.182 43.319 42.059 0.131 0.000 1.240 205 L HN 0.687 nan 8.230 nan 0.000 0.461 206 G N -0.308 108.594 108.800 0.169 0.000 2.495 206 G HA2 0.688 4.648 3.960 0.000 0.000 0.318 206 G HA3 0.688 4.648 3.960 0.000 0.000 0.318 206 G C -1.488 173.517 174.900 0.175 0.000 1.257 206 G CA -0.478 44.812 45.100 0.317 0.000 0.962 206 G HN 0.728 nan 8.290 nan 0.000 0.483 207 A N 0.902 123.842 122.820 0.201 0.000 2.318 207 A HA 0.829 5.149 4.320 0.000 0.000 0.324 207 A C -1.200 176.450 177.584 0.110 0.000 1.170 207 A CA -0.613 51.491 52.037 0.112 0.000 0.810 207 A CB 1.593 20.639 19.000 0.076 0.000 1.198 207 A HN 1.369 nan 8.150 nan 0.000 0.484 208 L N 3.890 125.145 121.223 0.054 0.000 2.737 208 L HA 0.471 4.812 4.340 0.000 0.000 0.261 208 L C -2.740 174.158 176.870 0.046 0.000 0.949 208 L CA -0.943 53.912 54.840 0.024 0.000 0.952 208 L CB 1.761 43.754 42.059 -0.109 0.000 1.337 208 L HN 0.464 nan 8.230 nan 0.000 0.430 209 P HA 0.012 nan 4.420 nan 0.000 0.264 209 P C 0.589 177.942 177.300 0.089 0.000 1.179 209 P CA 0.283 63.419 63.100 0.059 0.000 0.763 209 P CB 0.675 32.402 31.700 0.045 0.000 0.806 210 E N 1.944 122.191 120.200 0.079 0.000 2.097 210 E HA -0.289 4.061 4.350 0.000 0.000 0.196 210 E C 1.121 177.763 176.600 0.070 0.000 1.000 210 E CA 1.834 58.281 56.400 0.077 0.000 0.804 210 E CB -0.027 29.692 29.700 0.032 0.000 0.740 210 E HN 0.555 nan 8.360 nan 0.000 0.454 211 D N 0.028 120.459 120.400 0.051 0.000 2.117 211 D HA -0.206 4.434 4.640 0.000 0.000 0.198 211 D C 1.813 178.148 176.300 0.059 0.000 0.982 211 D CA 1.074 55.100 54.000 0.043 0.000 0.828 211 D CB -0.572 40.245 40.800 0.030 0.000 0.967 211 D HN 0.193 nan 8.370 nan 0.000 0.464 212 R N -0.537 120.003 120.500 0.067 0.000 2.092 212 R HA -0.083 4.257 4.340 0.000 0.000 0.231 212 R C 2.431 178.796 176.300 0.109 0.000 1.119 212 R CA 1.212 57.352 56.100 0.067 0.000 0.970 212 R CB -0.888 29.442 30.300 0.049 0.000 0.864 212 R HN 0.498 nan 8.270 nan 0.000 0.440 213 H N 0.949 120.020 119.070 0.001 0.000 2.321 213 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 213 H C 2.189 177.513 175.328 -0.006 0.000 1.087 213 H CA 1.391 57.431 56.048 -0.014 0.000 1.319 213 H CB 0.102 29.846 29.762 -0.031 0.000 1.379 213 H HN 0.060 nan 8.280 nan 0.000 0.501 214 I N 0.642 121.269 120.570 0.094 0.000 2.264 214 I HA -0.287 3.883 4.170 0.000 0.000 0.248 214 I C 2.165 178.311 176.117 0.047 0.000 1.111 214 I CA 1.211 62.523 61.300 0.020 0.000 1.382 214 I CB -0.325 37.676 38.000 0.002 0.000 1.060 214 I HN 0.444 nan 8.210 nan 0.000 0.418 215 D N 0.807 121.243 120.400 0.059 0.000 2.104 215 D HA -0.181 4.459 4.640 0.000 0.000 0.194 215 D C 2.349 178.682 176.300 0.056 0.000 0.994 215 D CA 1.388 55.417 54.000 0.049 0.000 0.830 215 D CB 0.011 40.838 40.800 0.044 0.000 0.959 215 D HN 0.344 nan 8.370 nan 0.000 0.452 216 R N 0.023 120.570 120.500 0.079 0.000 2.073 216 R HA -0.132 4.208 4.340 0.000 0.000 0.234 216 R C 2.355 178.703 176.300 0.080 0.000 1.134 216 R CA 0.604 56.750 56.100 0.076 0.000 0.952 216 R CB -0.314 30.036 30.300 0.083 0.000 0.850 216 R HN 0.124 nan 8.270 nan 0.000 0.433 217 L N 0.983 122.267 121.223 0.102 0.000 2.081 217 L HA -0.101 4.239 4.340 0.000 0.000 0.212 217 L C 1.194 178.093 176.870 0.049 0.000 1.080 217 L CA 1.318 56.207 54.840 0.082 0.000 0.754 217 L CB -1.059 41.043 42.059 0.072 0.000 0.893 217 L HN 0.125 nan 8.230 nan 0.000 0.433 218 A N -0.572 122.270 122.820 0.037 0.000 3.051 218 A HA 0.030 4.350 4.320 0.000 0.000 0.275 218 A C 1.513 179.110 177.584 0.022 0.000 1.900 218 A CA 0.369 52.420 52.037 0.024 0.000 1.496 218 A CB -0.629 18.383 19.000 0.020 0.000 1.013 218 A HN 0.394 nan 8.150 nan 0.000 0.611 219 K N -0.122 120.291 120.400 0.021 0.000 2.403 219 K HA 0.099 4.419 4.320 0.000 0.000 0.199 219 K C 0.674 177.278 176.600 0.006 0.000 1.199 219 K CA 0.575 56.873 56.287 0.018 0.000 0.924 219 K CB 0.438 32.955 32.500 0.028 0.000 1.137 219 K HN 0.787 nan 8.250 nan 0.000 0.510 226 R N 0.477 120.662 120.500 -0.525 0.000 2.771 226 R HA 0.395 4.735 4.340 0.000 0.000 0.274 226 R C -0.998 175.285 176.300 -0.028 0.000 0.987 226 R CA -1.087 54.930 56.100 -0.137 0.000 0.908 226 R CB 1.596 31.902 30.300 0.009 0.000 1.213 226 R HN 0.309 nan 8.270 nan 0.000 0.468 227 L N 2.710 123.936 121.223 0.004 0.000 2.415 227 L HA 0.109 4.450 4.340 0.000 0.000 0.269 227 L C -0.526 176.391 176.870 0.079 0.000 1.244 227 L CA 0.509 55.373 54.840 0.039 0.000 1.113 227 L CB -0.443 41.629 42.059 0.021 0.000 1.352 227 L HN 0.389 nan 8.230 nan 0.000 0.433 228 D N 3.147 123.627 120.400 0.133 0.000 2.456 228 D HA 0.066 4.706 4.640 0.000 0.000 0.219 228 D C 1.004 177.359 176.300 0.093 0.000 1.126 228 D CA -0.392 53.688 54.000 0.133 0.000 0.890 228 D CB 1.040 41.958 40.800 0.197 0.000 1.025 228 D HN 0.309 nan 8.370 nan 0.000 0.511 229 L N 3.583 124.835 121.223 0.048 0.000 2.141 229 L HA -0.046 4.294 4.340 0.000 0.000 0.209 229 L C 2.411 179.284 176.870 0.005 0.000 1.094 229 L CA 1.278 56.126 54.840 0.013 0.000 0.763 229 L CB -1.099 40.961 42.059 0.002 0.000 0.908 229 L HN 0.497 nan 8.230 nan 0.000 0.437 230 A N -1.209 121.620 122.820 0.014 0.000 1.902 230 A HA -0.256 4.064 4.320 0.000 0.000 0.217 230 A C 2.305 179.891 177.584 0.003 0.000 1.181 230 A CA 1.991 54.026 52.037 -0.003 0.000 0.623 230 A CB -0.503 18.493 19.000 -0.007 0.000 0.818 230 A HN 0.374 nan 8.150 nan 0.000 0.443 231 M N -0.746 118.878 119.600 0.041 0.000 2.175 231 M HA -0.030 4.450 4.480 0.000 0.000 0.264 231 M C 1.811 178.159 176.300 0.079 0.000 1.063 231 M CA 1.523 56.867 55.300 0.074 0.000 1.119 231 M CB -0.583 32.097 32.600 0.133 0.000 1.377 231 M HN 0.320 nan 8.290 nan 0.000 0.415 232 L N 0.424 121.677 121.223 0.050 0.000 2.046 232 L HA -0.011 4.329 4.340 0.000 0.000 0.208 232 L C 2.297 179.109 176.870 -0.097 0.000 1.077 232 L CA 2.224 57.019 54.840 -0.077 0.000 0.747 232 L CB -1.265 40.696 42.059 -0.163 0.000 0.896 232 L HN 0.346 nan 8.230 nan 0.000 0.432 233 A N -0.540 122.245 122.820 -0.059 0.000 1.902 233 A HA -0.079 4.241 4.320 0.000 0.000 0.217 233 A C 2.459 180.016 177.584 -0.044 0.000 1.181 233 A CA 1.765 53.771 52.037 -0.052 0.000 0.623 233 A CB -1.173 17.801 19.000 -0.042 0.000 0.818 233 A HN 0.569 nan 8.150 nan 0.000 0.443 234 A N -0.452 122.343 122.820 -0.041 0.000 1.877 234 A HA -0.101 4.220 4.320 0.000 0.000 0.216 234 A C 2.096 179.646 177.584 -0.057 0.000 1.186 234 A CA 1.788 53.793 52.037 -0.053 0.000 0.620 234 A CB -0.546 18.423 19.000 -0.052 0.000 0.822 234 A HN 0.562 nan 8.150 nan 0.000 0.443 235 I N -0.540 120.004 120.570 -0.044 0.000 2.439 235 I HA -0.112 4.059 4.170 0.000 0.000 0.251 235 I C 2.374 178.524 176.117 0.054 0.000 1.139 235 I CA 1.098 62.368 61.300 -0.050 0.000 1.438 235 I CB -0.281 37.680 38.000 -0.066 0.000 1.085 235 I HN 0.230 nan 8.210 nan 0.000 0.427 236 R N -0.274 120.238 120.500 0.019 0.000 2.075 236 R HA -0.132 4.208 4.340 0.000 0.000 0.232 236 R C 2.455 178.789 176.300 0.056 0.000 1.126 236 R CA 1.429 57.566 56.100 0.062 0.000 0.963 236 R CB -0.435 29.884 30.300 0.031 0.000 0.858 236 R HN 0.311 nan 8.270 nan 0.000 0.435 237 R N 0.728 121.230 120.500 0.004 0.000 2.081 237 R HA -0.114 4.226 4.340 0.000 0.000 0.235 237 R C 1.985 178.264 176.300 -0.034 0.000 1.131 237 R CA 1.439 57.529 56.100 -0.018 0.000 0.960 237 R CB -0.203 30.069 30.300 -0.045 0.000 0.856 237 R HN 0.048 nan 8.270 nan 0.000 0.436 238 V N 0.307 120.179 119.914 -0.070 0.000 2.343 238 V HA -0.239 3.881 4.120 0.000 0.000 0.247 238 V C 1.808 177.797 176.094 -0.175 0.000 1.051 238 V CA 1.685 63.891 62.300 -0.157 0.000 1.036 238 V CB -0.585 31.087 31.823 -0.252 0.000 0.654 238 V HN 0.366 nan 8.190 nan 0.000 0.451 239 Y N 1.028 121.286 120.300 -0.069 0.000 2.373 239 Y HA 0.001 4.551 4.550 0.001 0.000 0.293 239 Y C 2.429 178.317 175.900 -0.021 0.000 1.129 239 Y CA 1.166 59.241 58.100 -0.040 0.000 1.226 239 Y CB -0.888 37.557 38.460 -0.025 0.000 1.000 239 Y HN 0.264 nan 8.280 nan 0.000 0.549 240 G N 0.135 109.001 108.800 0.110 0.000 2.433 240 G HA2 -0.223 3.738 3.960 0.000 0.000 0.216 240 G HA3 -0.223 3.738 3.960 0.000 0.000 0.216 240 G C 1.654 176.570 174.900 0.027 0.000 1.186 240 G CA 1.074 46.212 45.100 0.064 0.000 0.779 240 G HN 0.327 nan 8.290 nan 0.000 0.543 241 L N -0.199 121.015 121.223 -0.015 0.000 2.012 241 L HA -0.095 4.245 4.340 0.000 0.000 0.210 241 L C 2.739 179.577 176.870 -0.054 0.000 1.073 241 L CA 0.895 55.707 54.840 -0.047 0.000 0.748 241 L CB -0.621 41.386 42.059 -0.086 0.000 0.891 241 L HN 0.244 nan 8.230 nan 0.000 0.431 242 L N 0.369 121.549 121.223 -0.072 0.000 2.042 242 L HA -0.194 4.147 4.340 0.000 0.000 0.210 242 L C 2.635 179.502 176.870 -0.005 0.000 1.076 242 L CA 2.099 56.899 54.840 -0.067 0.000 0.749 242 L CB -0.739 41.262 42.059 -0.097 0.000 0.893 242 L HN 0.166 nan 8.230 nan 0.000 0.432 243 A N -0.529 122.314 122.820 0.038 0.000 1.902 243 A HA -0.215 4.106 4.320 0.000 0.000 0.217 243 A C 2.078 179.688 177.584 0.043 0.000 1.181 243 A CA 1.846 53.909 52.037 0.044 0.000 0.623 243 A CB -0.795 18.243 19.000 0.064 0.000 0.818 243 A HN 0.616 nan 8.150 nan 0.000 0.443 244 N N -0.285 118.443 118.700 0.046 0.000 2.244 244 N HA -0.089 4.652 4.740 0.000 0.000 0.183 244 N C 1.676 177.252 175.510 0.110 0.000 1.016 244 N CA 1.802 54.895 53.050 0.073 0.000 0.866 244 N CB -0.714 37.808 38.487 0.058 0.000 0.980 244 N HN 0.498 nan 8.380 nan 0.000 0.430 245 T N 0.694 115.283 114.554 0.059 0.000 2.777 245 T HA -0.026 4.324 4.350 0.000 0.000 0.266 245 T C 2.154 176.955 174.700 0.167 0.000 1.040 245 T CA 0.724 62.881 62.100 0.096 0.000 1.141 245 T CB -0.245 68.584 68.868 -0.065 0.000 0.868 245 T HN -0.034 nan 8.240 nan 0.000 0.444 246 V N 1.649 121.609 119.914 0.078 0.000 2.343 246 V HA -0.164 3.956 4.120 0.000 0.000 0.247 246 V C 2.632 178.776 176.094 0.083 0.000 1.051 246 V CA 1.689 64.023 62.300 0.056 0.000 1.036 246 V CB -0.562 31.257 31.823 -0.007 0.000 0.654 246 V HN 0.249 nan 8.190 nan 0.000 0.451 247 R N -0.320 120.235 120.500 0.092 0.000 2.075 247 R HA -0.185 4.155 4.340 0.000 0.000 0.232 247 R C 2.241 178.625 176.300 0.139 0.000 1.126 247 R CA 1.885 58.038 56.100 0.088 0.000 0.963 247 R CB -1.052 29.293 30.300 0.076 0.000 0.858 247 R HN 0.588 nan 8.270 nan 0.000 0.435 248 Y N 0.607 120.954 120.300 0.078 0.000 2.114 248 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 248 Y C 1.684 177.649 175.900 0.109 0.000 1.165 248 Y CA 2.261 60.425 58.100 0.107 0.000 1.148 248 Y CB -0.308 38.252 38.460 0.167 0.000 0.972 248 Y HN 0.088 nan 8.280 nan 0.000 0.504 249 L N -0.040 121.313 121.223 0.216 0.000 2.093 249 L HA -0.233 4.107 4.340 0.000 0.000 0.208 249 L C 2.464 179.341 176.870 0.011 0.000 1.085 249 L CA 1.541 56.444 54.840 0.105 0.000 0.755 249 L CB -0.604 41.580 42.059 0.208 0.000 0.904 249 L HN 0.311 nan 8.230 nan 0.000 0.435 250 Q N -1.171 118.641 119.800 0.021 0.000 2.297 250 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 250 Q C 2.045 178.034 176.000 -0.019 0.000 0.962 250 Q CA 0.944 56.747 55.803 0.001 0.000 0.879 250 Q CB -0.022 28.717 28.738 0.003 0.000 0.947 250 Q HN 0.544 nan 8.270 nan 0.000 0.462 251 C N -0.119 119.158 119.300 -0.039 0.000 2.626 251 C HA 0.254 4.714 4.460 0.000 0.000 0.266 251 C C 1.487 176.414 174.990 -0.105 0.000 1.317 251 C CA 0.451 59.434 59.018 -0.058 0.000 1.716 251 C CB -0.862 26.849 27.740 -0.048 0.000 1.819 251 C HN 0.779 nan 8.230 nan 0.000 0.578 252 G N 0.420 109.145 108.800 -0.125 0.000 2.141 252 G HA2 -0.093 3.867 3.960 0.000 0.000 0.231 252 G HA3 -0.093 3.867 3.960 0.000 0.000 0.231 252 G C 0.331 175.089 174.900 -0.237 0.000 0.984 252 G CA -0.075 44.944 45.100 -0.135 0.000 0.660 252 G HN 0.795 nan 8.290 nan 0.000 0.525 253 G N -0.031 108.490 108.800 -0.464 0.000 2.340 253 G HA2 0.486 4.446 3.960 0.000 0.000 0.245 253 G HA3 0.486 4.446 3.960 0.000 0.000 0.245 253 G C 0.269 174.928 174.900 -0.401 0.000 1.294 253 G CA 1.015 45.575 45.100 -0.899 0.000 0.896 253 G HN 1.284 nan 8.290 nan 0.000 0.522 254 S N 3.269 118.855 115.700 -0.189 0.000 2.594 254 S HA 0.289 4.759 4.470 0.000 0.000 0.322 254 S C 1.130 175.744 174.600 0.023 0.000 1.085 254 S CA -0.941 57.223 58.200 -0.060 0.000 1.116 254 S CB 0.151 63.277 63.200 -0.124 0.000 0.979 254 S HN 0.733 nan 8.310 nan 0.000 0.465 255 W N 6.033 127.275 121.300 -0.096 0.000 2.350 255 W HA -0.137 4.523 4.660 0.001 0.000 0.289 255 W C 1.024 177.491 176.519 -0.086 0.000 1.215 255 W CA 0.613 57.778 57.345 -0.300 0.000 1.236 255 W CB -0.650 28.078 29.460 -1.220 0.000 1.130 255 W HN 0.653 nan 8.180 nan 0.000 0.541 256 R N 0.944 120.854 120.500 -0.984 0.000 2.096 256 R HA -0.162 4.179 4.340 0.000 0.000 0.235 256 R C 2.362 178.475 176.300 -0.311 0.000 1.127 256 R CA 1.972 57.506 56.100 -0.942 0.000 0.968 256 R CB -0.527 29.149 30.300 -1.040 0.000 0.861 256 R HN 0.332 nan 8.270 nan 0.000 0.440 257 E N 0.565 120.638 120.200 -0.212 0.000 2.152 257 E HA -0.155 4.196 4.350 0.000 0.000 0.192 257 E C 0.487 177.087 176.600 -0.001 0.000 0.983 257 E CA 1.116 57.463 56.400 -0.089 0.000 0.818 257 E CB 0.258 29.904 29.700 -0.090 0.000 0.758 257 E HN 0.239 nan 8.360 nan 0.000 0.467 258 D N -0.295 120.142 120.400 0.063 0.000 2.369 258 D HA -0.061 4.579 4.640 0.000 0.000 0.211 258 D C 1.127 177.515 176.300 0.146 0.000 1.077 258 D CA -0.190 53.863 54.000 0.088 0.000 0.842 258 D CB -0.445 40.428 40.800 0.123 0.000 0.947 258 D HN 0.368 nan 8.370 nan 0.000 0.509 259 W N 2.173 123.491 121.300 0.030 0.000 2.308 259 W HA -0.200 4.460 4.660 0.000 0.000 0.301 259 W C 1.664 178.227 176.519 0.073 0.000 1.220 259 W CA 1.831 59.239 57.345 0.104 0.000 1.240 259 W CB -0.210 29.336 29.460 0.144 0.000 1.142 259 W HN 0.056 nan 8.180 nan 0.000 0.521 260 G N 0.179 109.045 108.800 0.110 0.000 2.509 260 G HA2 -0.262 3.699 3.960 0.000 0.000 0.218 260 G HA3 -0.262 3.699 3.960 0.000 0.000 0.218 260 G C 1.331 176.204 174.900 -0.046 0.000 1.124 260 G CA 0.499 45.606 45.100 0.010 0.000 0.776 260 G HN 0.467 nan 8.290 nan 0.000 0.547 261 Q N -0.438 119.336 119.800 -0.044 0.000 2.451 261 Q HA 0.246 4.586 4.340 0.000 0.000 0.206 261 Q C 2.166 178.179 176.000 0.022 0.000 0.947 261 Q CA -0.055 55.737 55.803 -0.018 0.000 0.937 261 Q CB 0.037 28.719 28.738 -0.094 0.000 1.025 261 Q HN 0.440 nan 8.270 nan 0.000 0.511 262 L N 0.157 121.306 121.223 -0.123 0.000 2.023 262 L HA -0.044 4.297 4.340 0.000 0.000 0.205 262 L C 0.991 177.778 176.870 -0.139 0.000 1.073 262 L CA 0.090 54.834 54.840 -0.159 0.000 0.745 262 L CB -0.312 41.496 42.059 -0.419 0.000 0.900 262 L HN -0.052 nan 8.230 nan 0.000 0.435 263 S N 0.493 116.094 115.700 -0.165 0.000 4.232 263 S HA 0.119 4.589 4.470 0.000 0.000 0.501 263 S C 0.466 175.021 174.600 -0.075 0.000 0.873 263 S CA 0.626 58.761 58.200 -0.107 0.000 1.564 263 S CB -0.862 62.296 63.200 -0.071 0.000 1.069 263 S HN 0.641 nan 8.310 nan 0.000 0.541 264 G N 2.474 111.226 108.800 -0.080 0.000 2.512 264 G HA2 0.541 4.501 3.960 0.000 0.000 0.181 264 G HA3 0.541 4.501 3.960 0.000 0.000 0.181 264 G C -0.524 174.333 174.900 -0.072 0.000 1.173 264 G CA 0.097 45.156 45.100 -0.069 0.000 0.988 264 G HN 0.874 nan 8.290 nan 0.000 0.485 265 T N -2.192 112.317 114.554 -0.075 0.000 2.572 265 T HA 0.775 5.125 4.350 0.000 0.000 0.274 265 T C -0.365 174.286 174.700 -0.081 0.000 0.949 265 T CA 0.245 62.301 62.100 -0.073 0.000 1.126 265 T CB 1.143 69.973 68.868 -0.062 0.000 1.478 265 T HN 2.015 nan 8.240 nan 0.000 0.492 266 A N 0.841 123.616 122.820 -0.075 0.000 2.249 266 A HA 0.725 5.045 4.320 0.000 0.000 0.314 266 A C -0.128 177.414 177.584 -0.070 0.000 1.290 266 A CA -0.556 51.435 52.037 -0.076 0.000 0.893 266 A CB 0.013 18.968 19.000 -0.074 0.000 1.165 266 A HN 0.698 nan 8.150 nan 0.000 0.530 275 Q N 0.006 119.832 119.800 0.044 0.000 2.275 275 Q HA 0.483 4.823 4.340 0.000 0.000 0.266 275 Q C 0.156 176.173 176.000 0.028 0.000 1.002 275 Q CA -0.439 55.385 55.803 0.036 0.000 0.761 275 Q CB 2.180 30.938 28.738 0.035 0.000 1.255 275 Q HN 0.536 nan 8.270 nan 0.000 0.446 276 S N 0.899 116.604 115.700 0.009 0.000 2.528 276 S HA -0.016 4.454 4.470 0.000 0.000 0.219 276 S C 0.743 175.309 174.600 -0.057 0.000 0.985 276 S CA 0.467 58.657 58.200 -0.016 0.000 0.914 276 S CB 0.026 63.207 63.200 -0.031 0.000 0.776 276 S HN 0.739 nan 8.310 nan 0.000 0.526 277 N N 0.860 119.523 118.700 -0.062 0.000 2.381 277 N HA 0.493 5.234 4.740 0.000 0.000 0.257 277 N C -0.470 175.024 175.510 -0.026 0.000 1.409 277 N CA 0.116 53.118 53.050 -0.081 0.000 0.836 277 N CB 0.376 38.741 38.487 -0.202 0.000 1.384 277 N HN 0.420 nan 8.380 nan 0.000 0.490 278 A N -0.796 122.024 122.820 -0.001 0.000 2.581 278 A HA 0.917 5.237 4.320 0.000 0.000 0.290 278 A C 0.177 177.776 177.584 0.025 0.000 1.119 278 A CA -0.196 51.851 52.037 0.016 0.000 0.670 278 A CB 0.898 19.911 19.000 0.023 0.000 1.280 278 A HN 1.132 nan 8.150 nan 0.000 0.425 279 G N -0.419 108.397 108.800 0.027 0.000 2.756 279 G HA2 0.231 4.191 3.960 0.000 0.000 0.678 279 G HA3 0.231 4.191 3.960 0.000 0.000 0.678 279 G C -2.675 172.246 174.900 0.035 0.000 1.349 279 G CA -0.215 44.905 45.100 0.033 0.000 0.847 279 G HN 1.067 nan 8.290 nan 0.000 0.548 280 P HA 0.408 nan 4.420 nan 0.000 0.279 280 P C -0.040 177.296 177.300 0.060 0.000 1.282 280 P CA -0.721 62.405 63.100 0.043 0.000 0.788 280 P CB 0.618 32.345 31.700 0.045 0.000 1.139 281 R N 0.710 121.246 120.500 0.059 0.000 2.442 281 R HA 0.275 4.615 4.340 0.000 0.000 0.291 281 R C -1.987 174.404 176.300 0.151 0.000 1.069 281 R CA -1.235 54.920 56.100 0.091 0.000 1.022 281 R CB -0.475 29.849 30.300 0.040 0.000 0.976 281 R HN 0.347 nan 8.270 nan 0.000 0.443 282 P HA 0.021 nan 4.420 nan 0.000 0.274 282 P C -0.941 176.549 177.300 0.317 0.000 1.237 282 P CA -0.234 63.005 63.100 0.231 0.000 0.793 282 P CB 0.482 32.308 31.700 0.209 0.000 0.977 283 H N 2.008 121.158 119.070 0.133 0.000 2.707 283 H HA 0.093 4.649 4.556 0.000 0.000 0.359 283 H C 1.277 176.622 175.328 0.028 0.000 1.113 283 H CA 0.099 56.213 56.048 0.110 0.000 1.422 283 H CB 0.779 30.571 29.762 0.050 0.000 1.443 283 H HN 0.425 nan 8.280 nan 0.000 0.591 284 I N 3.481 124.049 120.570 -0.002 0.000 2.423 284 I HA -0.197 3.973 4.170 0.000 0.000 0.254 284 I C 2.027 178.208 176.117 0.107 0.000 1.151 284 I CA 1.574 62.796 61.300 -0.131 0.000 1.421 284 I CB -0.341 37.576 38.000 -0.138 0.000 1.079 284 I HN 0.785 nan 8.210 nan 0.000 0.431 285 G N -0.251 108.790 108.800 0.402 0.000 2.498 285 G HA2 -0.198 3.763 3.960 0.000 0.000 0.219 285 G HA3 -0.198 3.763 3.960 0.000 0.000 0.219 285 G C 0.931 175.842 174.900 0.018 0.000 1.119 285 G CA 0.706 45.884 45.100 0.131 0.000 0.766 285 G HN 0.412 nan 8.290 nan 0.000 0.552 286 D N 0.201 120.631 120.400 0.049 0.000 2.463 286 D HA 0.125 4.765 4.640 0.000 0.000 0.224 286 D C 1.154 177.454 176.300 -0.001 0.000 1.174 286 D CA 0.296 54.303 54.000 0.011 0.000 0.829 286 D CB 0.569 41.389 40.800 0.033 0.000 0.993 286 D HN 0.409 nan 8.370 nan 0.000 0.497 287 T N -3.371 111.171 114.554 -0.020 0.000 2.883 287 T HA 0.422 4.772 4.350 0.000 0.000 0.284 287 T C 1.410 176.055 174.700 -0.091 0.000 1.041 287 T CA -0.703 61.362 62.100 -0.057 0.000 1.007 287 T CB 1.155 69.973 68.868 -0.084 0.000 1.220 287 T HN -0.171 nan 8.240 nan 0.000 0.552 288 L N -0.568 120.533 121.223 -0.204 0.000 2.201 288 L HA 0.071 4.411 4.340 0.000 0.000 0.212 288 L C 2.124 178.903 176.870 -0.152 0.000 1.105 288 L CA 1.042 55.747 54.840 -0.225 0.000 0.775 288 L CB -0.660 41.242 42.059 -0.261 0.000 0.913 288 L HN 0.586 nan 8.230 nan 0.000 0.440 289 F N -0.673 119.317 119.950 0.067 0.000 2.373 289 F HA -0.219 4.308 4.527 0.001 0.000 0.300 289 F C 2.702 178.583 175.800 0.136 0.000 1.080 289 F CA 1.437 59.535 58.000 0.164 0.000 1.417 289 F CB -1.104 37.967 39.000 0.119 0.000 1.070 289 F HN 0.004 nan 8.300 nan 0.000 0.546 290 T N -0.154 114.476 114.554 0.127 0.000 2.904 290 T HA -0.059 4.291 4.350 0.000 0.000 0.267 290 T C 2.011 176.644 174.700 -0.112 0.000 1.059 290 T CA 0.883 62.966 62.100 -0.028 0.000 1.137 290 T CB -0.228 68.609 68.868 -0.053 0.000 0.879 290 T HN 0.209 nan 8.240 nan 0.000 0.467 291 L N -0.322 120.743 121.223 -0.263 0.000 2.376 291 L HA 0.119 4.459 4.340 0.000 0.000 0.219 291 L C 0.860 177.326 176.870 -0.673 0.000 1.133 291 L CA 0.722 55.261 54.840 -0.502 0.000 0.816 291 L CB -0.323 41.218 42.059 -0.863 0.000 0.933 291 L HN 0.262 nan 8.230 nan 0.000 0.449 292 F N -0.702 119.267 119.950 0.032 0.000 2.819 292 F HA 0.212 4.739 4.527 0.000 0.000 0.294 292 F C 1.577 177.500 175.800 0.205 0.000 1.166 292 F CA -0.110 57.909 58.000 0.032 0.000 1.374 292 F CB -0.271 38.733 39.000 0.006 0.000 0.956 292 F HN -0.166 nan 8.300 nan 0.000 0.509 293 R N 0.633 121.244 120.500 0.186 0.000 2.515 293 R HA 0.403 4.743 4.340 0.000 0.000 0.294 293 R C 0.574 176.941 176.300 0.111 0.000 1.021 293 R CA -0.295 55.910 56.100 0.174 0.000 1.081 293 R CB 0.081 30.340 30.300 -0.069 0.000 1.263 293 R HN 0.215 nan 8.270 nan 0.000 0.557 294 A N 1.809 124.685 122.820 0.093 0.000 2.462 294 A HA 0.180 4.500 4.320 0.000 0.000 0.243 294 A C -1.395 176.230 177.584 0.068 0.000 1.076 294 A CA -1.150 50.929 52.037 0.071 0.000 0.773 294 A CB 0.240 19.265 19.000 0.041 0.000 1.010 294 A HN 0.055 nan 8.150 nan 0.000 0.493 295 P HA -0.189 nan 4.420 nan 0.000 0.216 295 P C 0.741 178.088 177.300 0.078 0.000 1.150 295 P CA 1.488 64.627 63.100 0.066 0.000 0.843 295 P CB 0.157 31.888 31.700 0.051 0.000 0.787 296 E N -0.018 120.214 120.200 0.052 0.000 2.130 296 E HA -0.132 4.218 4.350 0.000 0.000 0.196 296 E C 1.883 178.524 176.600 0.069 0.000 0.998 296 E CA 1.005 57.431 56.400 0.043 0.000 0.806 296 E CB -0.876 28.807 29.700 -0.029 0.000 0.738 296 E HN 0.321 nan 8.360 nan 0.000 0.459 297 L N -0.049 121.175 121.223 0.000 0.000 2.592 297 L HA 0.150 4.490 4.340 0.000 0.000 0.227 297 L C -0.187 176.873 176.870 0.317 0.000 1.127 297 L CA -0.405 54.458 54.840 0.039 0.000 0.884 297 L CB 0.152 42.070 42.059 -0.236 0.000 1.065 297 L HN 0.065 nan 8.230 nan 0.000 0.457 298 L N 0.463 121.793 121.223 0.179 0.000 2.307 298 L HA 0.544 4.884 4.340 0.000 0.000 0.284 298 L C 0.516 177.243 176.870 -0.238 0.000 1.023 298 L CA -0.267 54.561 54.840 -0.019 0.000 0.810 298 L CB 1.356 43.447 42.059 0.052 0.000 1.231 298 L HN -0.067 nan 8.230 nan 0.000 0.423 299 A N 5.142 127.546 122.820 -0.694 0.000 2.296 299 A HA 0.573 4.894 4.320 0.000 0.000 0.264 299 A C -1.660 175.796 177.584 -0.213 0.000 1.097 299 A CA -0.932 50.670 52.037 -0.725 0.000 0.811 299 A CB -0.369 18.091 19.000 -0.900 0.000 1.072 299 A HN 0.729 nan 8.150 nan 0.000 0.495 300 P HA -0.091 nan 4.420 nan 0.000 0.236 300 P C 0.492 177.773 177.300 -0.032 0.000 1.172 300 P CA 1.211 64.297 63.100 -0.024 0.000 0.759 300 P CB 0.010 31.718 31.700 0.013 0.000 0.843 301 N N -1.834 116.830 118.700 -0.060 0.000 2.254 301 N HA 0.076 4.816 4.740 0.000 0.000 0.190 301 N C 1.353 176.846 175.510 -0.028 0.000 1.107 301 N CA 0.795 53.820 53.050 -0.040 0.000 0.869 301 N CB -0.308 38.148 38.487 -0.051 0.000 0.983 301 N HN 0.158 nan 8.380 nan 0.000 0.487 302 G N 0.148 108.925 108.800 -0.038 0.000 2.241 302 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 302 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 302 G C -0.434 174.491 174.900 0.041 0.000 0.998 302 G CA 0.354 45.458 45.100 0.007 0.000 0.621 302 G HN 0.478 nan 8.290 nan 0.000 0.519 303 D N 0.313 120.704 120.400 -0.014 0.000 2.388 303 D HA 0.515 5.155 4.640 0.000 0.000 0.254 303 D C 1.023 177.266 176.300 -0.095 0.000 1.111 303 D CA -0.636 53.374 54.000 0.017 0.000 0.993 303 D CB 1.116 41.888 40.800 -0.047 0.000 1.118 303 D HN 0.197 nan 8.370 nan 0.000 0.502 304 L N 0.868 122.029 121.223 -0.105 0.000 2.483 304 L HA -0.032 4.308 4.340 0.000 0.000 0.276 304 L C 0.216 177.006 176.870 -0.134 0.000 1.213 304 L CA -0.043 54.751 54.840 -0.076 0.000 0.843 304 L CB 0.053 42.012 42.059 -0.168 0.000 1.107 304 L HN 0.282 nan 8.230 nan 0.000 0.487 305 Y N 2.151 122.481 120.300 0.050 0.000 2.550 305 Y HA -0.090 4.460 4.550 0.000 0.000 0.343 305 Y C 1.701 177.403 175.900 -0.330 0.000 1.245 305 Y CA 0.176 58.197 58.100 -0.131 0.000 1.462 305 Y CB 0.172 38.533 38.460 -0.166 0.000 1.340 305 Y HN 0.537 nan 8.280 nan 0.000 0.604 306 N N 0.715 119.197 118.700 -0.363 0.000 2.166 306 N HA -0.189 4.551 4.740 0.000 0.000 0.186 306 N C 1.982 176.804 175.510 -1.146 0.000 1.019 306 N CA 1.309 53.836 53.050 -0.872 0.000 0.856 306 N CB -0.256 37.559 38.487 -1.119 0.000 0.993 306 N HN 0.562 nan 8.380 nan 0.000 0.426 307 V N 0.853 120.299 119.914 -0.781 0.000 2.392 307 V HA -0.221 3.899 4.120 0.000 0.000 0.249 307 V C 1.586 177.457 176.094 -0.371 0.000 1.059 307 V CA 1.681 63.680 62.300 -0.501 0.000 1.051 307 V CB -0.484 31.002 31.823 -0.562 0.000 0.658 307 V HN 0.071 nan 8.190 nan 0.000 0.455 308 F N 0.677 120.546 119.950 -0.135 0.000 2.335 308 F HA 0.255 4.783 4.527 0.001 0.000 0.296 308 F C 2.422 178.106 175.800 -0.195 0.000 1.091 308 F CA 0.823 58.737 58.000 -0.142 0.000 1.399 308 F CB -1.392 37.544 39.000 -0.108 0.000 1.067 308 F HN 0.201 nan 8.300 nan 0.000 0.520 309 A N 0.083 122.856 122.820 -0.079 0.000 1.902 309 A HA -0.167 4.153 4.320 0.000 0.000 0.217 309 A C 2.015 179.715 177.584 0.192 0.000 1.181 309 A CA 1.334 53.394 52.037 0.038 0.000 0.623 309 A CB -1.180 17.813 19.000 -0.012 0.000 0.818 309 A HN 0.456 nan 8.150 nan 0.000 0.443 310 W N -0.340 121.015 121.300 0.091 0.000 2.363 310 W HA -0.043 4.617 4.660 0.000 0.000 0.296 310 W C 2.788 179.329 176.519 0.036 0.000 1.212 310 W CA 0.762 58.150 57.345 0.072 0.000 1.260 310 W CB -1.228 28.239 29.460 0.012 0.000 1.131 310 W HN 0.459 nan 8.180 nan 0.000 0.530 311 A N 0.280 123.214 122.820 0.191 0.000 1.933 311 A HA -0.165 4.155 4.320 0.000 0.000 0.218 311 A C 2.165 179.712 177.584 -0.061 0.000 1.175 311 A CA 1.556 53.620 52.037 0.044 0.000 0.628 311 A CB -1.028 17.959 19.000 -0.023 0.000 0.814 311 A HN 0.237 nan 8.150 nan 0.000 0.444 312 L N -0.572 120.555 121.223 -0.160 0.000 2.141 312 L HA -0.170 4.171 4.340 0.000 0.000 0.209 312 L C 1.939 178.833 176.870 0.040 0.000 1.094 312 L CA 1.235 55.881 54.840 -0.323 0.000 0.763 312 L CB -0.715 40.721 42.059 -1.039 0.000 0.908 312 L HN 0.307 nan 8.230 nan 0.000 0.437 313 D N -0.103 120.498 120.400 0.336 0.000 2.144 313 D HA -0.147 4.493 4.640 0.000 0.000 0.199 313 D C 2.317 178.770 176.300 0.255 0.000 0.984 313 D CA 1.095 55.368 54.000 0.455 0.000 0.834 313 D CB -0.120 40.930 40.800 0.417 0.000 0.955 313 D HN 0.123 nan 8.370 nan 0.000 0.465 314 V N 1.058 121.068 119.914 0.160 0.000 2.358 314 V HA -0.196 3.924 4.120 0.000 0.000 0.246 314 V C 2.464 178.596 176.094 0.063 0.000 1.047 314 V CA 0.915 63.269 62.300 0.091 0.000 1.035 314 V CB -0.442 31.416 31.823 0.059 0.000 0.658 314 V HN 0.129 nan 8.190 nan 0.000 0.452 315 L N 1.044 122.280 121.223 0.022 0.000 2.042 315 L HA -0.136 4.204 4.340 0.000 0.000 0.210 315 L C 2.460 179.361 176.870 0.052 0.000 1.076 315 L CA 2.438 57.259 54.840 -0.032 0.000 0.749 315 L CB -0.973 40.982 42.059 -0.173 0.000 0.893 315 L HN 0.228 nan 8.230 nan 0.000 0.432 316 A N -0.553 122.389 122.820 0.202 0.000 1.877 316 A HA -0.290 4.031 4.320 0.000 0.000 0.216 316 A C 2.455 180.143 177.584 0.174 0.000 1.186 316 A CA 2.088 54.306 52.037 0.301 0.000 0.620 316 A CB -0.687 18.605 19.000 0.487 0.000 0.822 316 A HN 0.516 nan 8.150 nan 0.000 0.443 317 K N -0.853 119.633 120.400 0.143 0.000 2.032 317 K HA -0.192 4.128 4.320 0.000 0.000 0.209 317 K C 2.285 178.914 176.600 0.047 0.000 1.048 317 K CA 1.454 57.794 56.287 0.088 0.000 0.927 317 K CB -0.129 32.418 32.500 0.078 0.000 0.712 317 K HN 0.266 nan 8.250 nan 0.000 0.441 318 R N 0.512 121.033 120.500 0.035 0.000 2.081 318 R HA -0.083 4.257 4.340 0.000 0.000 0.235 318 R C 2.350 178.633 176.300 -0.029 0.000 1.131 318 R CA 1.246 57.347 56.100 0.002 0.000 0.960 318 R CB -0.642 29.658 30.300 -0.000 0.000 0.856 318 R HN 0.337 nan 8.270 nan 0.000 0.436 319 L N 0.937 122.149 121.223 -0.019 0.000 2.270 319 L HA 0.012 4.352 4.340 0.000 0.000 0.210 319 L C 2.659 179.508 176.870 -0.035 0.000 1.104 319 L CA 0.635 55.447 54.840 -0.047 0.000 0.804 319 L CB -0.402 41.636 42.059 -0.036 0.000 0.937 319 L HN 0.186 nan 8.230 nan 0.000 0.450 320 R N 0.547 121.052 120.500 0.010 0.000 2.127 320 R HA -0.135 4.206 4.340 0.000 0.000 0.238 320 R C 1.980 178.247 176.300 -0.055 0.000 1.134 320 R CA 1.757 57.861 56.100 0.008 0.000 0.975 320 R CB -0.680 29.651 30.300 0.052 0.000 0.865 320 R HN 0.360 nan 8.270 nan 0.000 0.447 321 S N -0.254 115.394 115.700 -0.087 0.000 2.575 321 S HA 0.181 4.652 4.470 0.000 0.000 0.215 321 S C 0.856 175.254 174.600 -0.337 0.000 0.966 321 S CA -0.520 57.586 58.200 -0.156 0.000 0.911 321 S CB -0.040 63.111 63.200 -0.083 0.000 0.780 321 S HN 0.183 nan 8.310 nan 0.000 0.514 322 M N 2.446 121.876 119.600 -0.283 0.000 2.228 322 M HA 0.242 4.722 4.480 0.000 0.000 0.326 322 M C -0.180 175.872 176.300 -0.413 0.000 1.122 322 M CA -0.072 55.033 55.300 -0.325 0.000 1.161 322 M CB 0.416 32.893 32.600 -0.206 0.000 1.437 322 M HN 0.198 nan 8.290 nan 0.000 0.465 323 H N 1.965 121.039 119.070 0.007 0.000 2.724 323 H HA 0.382 4.938 4.556 0.000 0.000 0.278 323 H C -1.091 174.177 175.328 -0.100 0.000 1.159 323 H CA -0.308 55.734 56.048 -0.010 0.000 1.254 323 H CB 0.060 29.936 29.762 0.190 0.000 1.412 323 H HN 0.292 nan 8.280 nan 0.000 0.488 324 V N 4.974 124.739 119.914 -0.248 0.000 2.435 324 V HA 0.353 4.474 4.120 0.000 0.000 0.290 324 V C -0.186 175.572 176.094 -0.560 0.000 1.030 324 V CA -0.597 61.568 62.300 -0.224 0.000 0.881 324 V CB 0.986 32.756 31.823 -0.088 0.000 0.983 324 V HN 0.386 nan 8.190 nan 0.000 0.445 325 F N 4.000 123.999 119.950 0.081 0.000 2.563 325 F HA 0.665 5.192 4.527 0.000 0.000 0.316 325 F C -0.269 175.563 175.800 0.055 0.000 1.076 325 F CA -0.966 57.072 58.000 0.062 0.000 0.921 325 F CB 1.843 40.875 39.000 0.054 0.000 1.209 325 F HN 0.156 nan 8.300 nan 0.000 0.462 326 I N 3.735 124.423 120.570 0.196 0.000 2.378 326 I HA 0.309 4.479 4.170 0.000 0.000 0.291 326 I C -0.838 175.325 176.117 0.078 0.000 0.992 326 I CA -0.826 60.548 61.300 0.125 0.000 1.154 326 I CB 1.393 39.444 38.000 0.085 0.000 1.315 326 I HN 0.374 nan 8.210 nan 0.000 0.448 327 L N 6.525 127.763 121.223 0.025 0.000 2.265 327 L HA 0.406 4.746 4.340 0.000 0.000 0.289 327 L C -0.084 176.660 176.870 -0.209 0.000 1.033 327 L CA -0.126 54.626 54.840 -0.146 0.000 0.814 327 L CB 0.762 42.622 42.059 -0.332 0.000 1.203 327 L HN 0.408 nan 8.230 nan 0.000 0.423 328 D N 3.582 123.888 120.400 -0.156 0.000 2.363 328 D HA -0.042 4.599 4.640 0.000 0.000 0.263 328 D C 0.169 176.365 176.300 -0.173 0.000 1.258 328 D CA 0.468 54.411 54.000 -0.094 0.000 0.907 328 D CB 0.414 41.183 40.800 -0.051 0.000 1.107 328 D HN 0.524 nan 8.370 nan 0.000 0.495 329 Y N 1.277 121.556 120.300 -0.035 0.000 2.490 329 Y HA 0.047 4.598 4.550 0.001 0.000 0.281 329 Y C 1.115 176.990 175.900 -0.043 0.000 1.174 329 Y CA -0.200 57.872 58.100 -0.048 0.000 1.295 329 Y CB 0.352 38.763 38.460 -0.081 0.000 1.062 329 Y HN 0.324 nan 8.280 nan 0.000 0.522 330 D N 2.065 122.513 120.400 0.080 0.000 2.767 330 D HA 0.047 4.687 4.640 0.000 0.000 0.231 330 D C -0.311 176.004 176.300 0.025 0.000 1.105 330 D CA 0.239 54.267 54.000 0.047 0.000 1.024 330 D CB -0.584 40.236 40.800 0.033 0.000 1.123 330 D HN 0.510 nan 8.370 nan 0.000 0.470 331 Q N -1.465 118.352 119.800 0.028 0.000 2.687 331 Q HA 0.312 4.652 4.340 0.000 0.000 0.295 331 Q C -0.641 175.369 176.000 0.017 0.000 0.920 331 Q CA -1.093 54.715 55.803 0.009 0.000 0.766 331 Q CB 0.157 28.887 28.738 -0.014 0.000 1.467 331 Q HN 0.082 nan 8.270 nan 0.000 0.415 332 S N -0.536 115.168 115.700 0.006 0.000 2.589 332 S HA 0.189 4.659 4.470 0.000 0.000 0.265 332 S C -1.849 172.757 174.600 0.010 0.000 1.342 332 S CA -0.422 57.784 58.200 0.009 0.000 1.005 332 S CB 0.288 63.489 63.200 0.001 0.000 0.909 332 S HN 0.548 nan 8.310 nan 0.000 0.555 333 P HA -0.084 nan 4.420 nan 0.000 0.216 333 P C 1.564 178.860 177.300 -0.007 0.000 1.153 333 P CA 2.002 65.111 63.100 0.014 0.000 0.858 333 P CB -0.277 31.431 31.700 0.014 0.000 0.789 334 A N -0.449 122.364 122.820 -0.013 0.000 1.969 334 A HA -0.023 4.298 4.320 0.000 0.000 0.218 334 A C 2.457 180.021 177.584 -0.033 0.000 1.169 334 A CA 1.841 53.864 52.037 -0.024 0.000 0.635 334 A CB -1.784 17.203 19.000 -0.021 0.000 0.810 334 A HN 0.276 nan 8.150 nan 0.000 0.445 335 G N -0.628 108.154 108.800 -0.030 0.000 2.421 335 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 335 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 335 G C 1.584 176.445 174.900 -0.065 0.000 1.171 335 G CA 1.345 46.421 45.100 -0.040 0.000 0.775 335 G HN 0.518 nan 8.290 nan 0.000 0.543 336 C N -0.172 119.087 119.300 -0.069 0.000 2.429 336 C HA 0.040 4.500 4.460 0.000 0.000 0.277 336 C C 2.788 177.704 174.990 -0.124 0.000 1.262 336 C CA 0.852 59.791 59.018 -0.131 0.000 1.733 336 C CB -0.934 26.746 27.740 -0.101 0.000 2.010 336 C HN 0.554 nan 8.230 nan 0.000 0.483 337 R N 1.359 121.812 120.500 -0.077 0.000 2.097 337 R HA -0.165 4.175 4.340 0.000 0.000 0.236 337 R C 1.857 178.108 176.300 -0.082 0.000 1.135 337 R CA 2.318 58.374 56.100 -0.075 0.000 0.934 337 R CB -0.562 29.703 30.300 -0.058 0.000 0.846 337 R HN 0.603 nan 8.270 nan 0.000 0.431 338 D N 0.361 120.718 120.400 -0.072 0.000 2.088 338 D HA -0.209 4.431 4.640 0.000 0.000 0.191 338 D C 1.879 178.129 176.300 -0.083 0.000 0.992 338 D CA 1.563 55.521 54.000 -0.069 0.000 0.831 338 D CB -0.490 40.276 40.800 -0.058 0.000 0.973 338 D HN 0.419 nan 8.370 nan 0.000 0.447 339 A N 1.316 124.082 122.820 -0.090 0.000 1.915 339 A HA -0.232 4.089 4.320 0.000 0.000 0.220 339 A C 2.250 179.765 177.584 -0.115 0.000 1.198 339 A CA 1.716 53.693 52.037 -0.101 0.000 0.647 339 A CB -0.927 18.003 19.000 -0.117 0.000 0.825 339 A HN 0.250 nan 8.150 nan 0.000 0.456 340 L N -1.164 119.980 121.223 -0.132 0.000 2.056 340 L HA -0.071 4.269 4.340 0.000 0.000 0.207 340 L C 2.223 179.020 176.870 -0.122 0.000 1.078 340 L CA 1.988 56.750 54.840 -0.129 0.000 0.749 340 L CB -0.603 41.382 42.059 -0.123 0.000 0.901 340 L HN 0.344 nan 8.230 nan 0.000 0.433 341 L N -0.468 120.691 121.223 -0.107 0.000 2.079 341 L HA -0.223 4.117 4.340 0.000 0.000 0.210 341 L C 2.567 179.371 176.870 -0.110 0.000 1.081 341 L CA 1.858 56.637 54.840 -0.102 0.000 0.752 341 L CB -0.904 41.104 42.059 -0.085 0.000 0.896 341 L HN 0.494 nan 8.230 nan 0.000 0.433 342 Q N -0.817 118.921 119.800 -0.102 0.000 2.079 342 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 342 Q C 2.115 178.040 176.000 -0.125 0.000 0.974 342 Q CA 1.382 57.126 55.803 -0.099 0.000 0.840 342 Q CB -0.176 28.517 28.738 -0.075 0.000 0.898 342 Q HN 0.437 nan 8.270 nan 0.000 0.430 343 L N 0.598 121.737 121.223 -0.139 0.000 2.131 343 L HA -0.125 4.215 4.340 0.000 0.000 0.210 343 L C 2.252 178.923 176.870 -0.332 0.000 1.092 343 L CA 1.669 56.386 54.840 -0.207 0.000 0.759 343 L CB -1.605 40.343 42.059 -0.187 0.000 0.903 343 L HN 0.199 nan 8.230 nan 0.000 0.435 344 T N -0.687 113.712 114.554 -0.258 0.000 3.025 344 T HA -0.106 4.244 4.350 0.000 0.000 0.270 344 T C 2.020 176.585 174.700 -0.225 0.000 1.126 344 T CA 1.100 63.051 62.100 -0.248 0.000 1.105 344 T CB 0.023 68.792 68.868 -0.166 0.000 0.884 344 T HN 0.273 nan 8.240 nan 0.000 0.522 345 S N 0.380 115.950 115.700 -0.216 0.000 2.470 345 S HA 0.096 4.566 4.470 0.000 0.000 0.225 345 S C 2.002 176.428 174.600 -0.289 0.000 1.006 345 S CA 0.555 58.615 58.200 -0.233 0.000 0.934 345 S CB 0.034 63.099 63.200 -0.225 0.000 0.778 345 S HN 0.591 nan 8.310 nan 0.000 0.517 346 G N 0.841 109.505 108.800 -0.225 0.000 3.371 346 G HA2 0.357 4.317 3.960 0.000 0.000 0.248 346 G HA3 0.357 4.317 3.960 0.000 0.000 0.248 346 G C 0.094 174.984 174.900 -0.018 0.000 1.161 346 G CA -0.317 44.742 45.100 -0.068 0.000 0.796 346 G HN 0.300 nan 8.290 nan 0.000 0.539 347 M N 0.759 120.268 119.600 -0.151 0.000 2.409 347 M HA 0.327 4.808 4.480 0.000 0.000 0.329 347 M C -0.319 175.967 176.300 -0.024 0.000 1.180 347 M CA -0.654 54.579 55.300 -0.112 0.000 1.053 347 M CB 2.394 34.861 32.600 -0.222 0.000 1.586 347 M HN -0.240 nan 8.290 nan 0.000 0.461 348 V N 2.675 122.561 119.914 -0.046 0.000 2.488 348 V HA 0.161 4.281 4.120 0.000 0.000 0.277 348 V C 0.060 176.142 176.094 -0.020 0.000 1.046 348 V CA -0.486 61.765 62.300 -0.082 0.000 0.986 348 V CB 0.553 32.195 31.823 -0.302 0.000 0.989 348 V HN 0.811 nan 8.190 nan 0.000 0.475 349 Q N 2.268 122.051 119.800 -0.028 0.000 2.180 349 Q HA 0.684 5.024 4.340 0.000 0.000 0.241 349 Q C 0.072 176.037 176.000 -0.058 0.000 0.970 349 Q CA -0.632 55.153 55.803 -0.031 0.000 0.919 349 Q CB 2.065 30.768 28.738 -0.058 0.000 1.222 349 Q HN 0.932 nan 8.270 nan 0.000 0.482 350 T N -2.708 111.813 114.554 -0.054 0.000 2.916 350 T HA 0.485 4.836 4.350 0.000 0.000 0.292 350 T C -0.622 174.003 174.700 -0.126 0.000 1.064 350 T CA -0.832 61.226 62.100 -0.071 0.000 1.011 350 T CB 0.968 69.867 68.868 0.051 0.000 1.152 350 T HN 0.515 nan 8.240 nan 0.000 0.510 351 H N -0.738 118.368 119.070 0.060 0.000 2.534 351 H HA 0.605 5.161 4.556 0.001 0.000 0.364 351 H C 0.575 175.943 175.328 0.067 0.000 1.328 351 H CA -0.313 55.767 56.048 0.054 0.000 1.415 351 H CB 0.904 30.694 29.762 0.046 0.000 1.573 351 H HN 0.700 nan 8.280 nan 0.000 0.601 352 V N -1.480 118.558 119.914 0.206 0.000 2.881 352 V HA 0.299 4.419 4.120 0.000 0.000 0.316 352 V C 1.044 177.224 176.094 0.143 0.000 1.070 352 V CA -0.219 62.178 62.300 0.161 0.000 0.976 352 V CB 1.608 33.514 31.823 0.139 0.000 1.038 352 V HN 1.043 nan 8.190 nan 0.000 0.446 353 T N -1.328 113.304 114.554 0.131 0.000 3.035 353 T HA 0.147 4.497 4.350 0.000 0.000 0.259 353 T C 0.814 175.554 174.700 0.067 0.000 1.078 353 T CA 0.896 63.044 62.100 0.080 0.000 1.132 353 T CB -0.367 68.526 68.868 0.042 0.000 0.900 353 T HN 1.214 nan 8.240 nan 0.000 0.480 354 T N -1.202 113.412 114.554 0.100 0.000 2.910 354 T HA 0.573 4.924 4.350 0.000 0.000 0.287 354 T C -2.068 172.680 174.700 0.081 0.000 1.050 354 T CA -1.773 60.375 62.100 0.080 0.000 1.011 354 T CB 1.940 70.860 68.868 0.086 0.000 1.195 354 T HN -0.186 nan 8.240 nan 0.000 0.540 355 P HA 0.081 nan 4.420 nan 0.000 0.215 355 P C 1.408 178.738 177.300 0.051 0.000 1.157 355 P CA 1.263 64.392 63.100 0.047 0.000 0.863 355 P CB -0.500 31.221 31.700 0.035 0.000 0.787 356 G N -0.637 108.198 108.800 0.060 0.000 3.314 356 G HA2 0.044 4.004 3.960 0.000 0.000 0.238 356 G HA3 0.044 4.004 3.960 0.000 0.000 0.238 356 G C 1.327 176.264 174.900 0.062 0.000 1.184 356 G CA -0.029 45.102 45.100 0.053 0.000 0.806 356 G HN 0.144 nan 8.290 nan 0.000 0.536 357 S N 0.547 116.305 115.700 0.097 0.000 2.383 357 S HA -0.060 4.410 4.470 0.000 0.000 0.227 357 S C 2.334 176.893 174.600 -0.068 0.000 1.026 357 S CA 0.301 58.548 58.200 0.077 0.000 0.981 357 S CB -0.049 63.305 63.200 0.257 0.000 0.818 357 S HN 0.306 nan 8.310 nan 0.000 0.472 358 I N 2.123 122.683 120.570 -0.017 0.000 2.113 358 I HA -0.093 4.078 4.170 0.000 0.000 0.238 358 I C -0.792 175.291 176.117 -0.056 0.000 1.070 358 I CA 1.422 62.701 61.300 -0.035 0.000 1.332 358 I CB -2.742 35.252 38.000 -0.008 0.000 1.044 358 I HN 0.175 nan 8.210 nan 0.000 0.402 359 P HA -0.095 nan 4.420 nan 0.000 0.215 359 P C 1.821 179.087 177.300 -0.056 0.000 1.153 359 P CA 1.660 64.739 63.100 -0.036 0.000 0.853 359 P CB -0.238 31.453 31.700 -0.015 0.000 0.788 360 T N -0.098 114.411 114.554 -0.075 0.000 2.708 360 T HA -0.118 4.232 4.350 0.000 0.000 0.266 360 T C 1.822 176.425 174.700 -0.162 0.000 1.037 360 T CA 1.187 63.225 62.100 -0.103 0.000 1.146 360 T CB -0.922 67.876 68.868 -0.116 0.000 0.865 360 T HN 0.063 nan 8.240 nan 0.000 0.435 361 I N 0.579 121.003 120.570 -0.243 0.000 2.226 361 I HA -0.198 3.972 4.170 0.000 0.000 0.245 361 I C 2.865 178.910 176.117 -0.121 0.000 1.100 361 I CA 0.754 61.933 61.300 -0.201 0.000 1.374 361 I CB -0.414 37.473 38.000 -0.189 0.000 1.057 361 I HN 0.381 nan 8.210 nan 0.000 0.413 362 C N 0.810 120.050 119.300 -0.100 0.000 2.429 362 C HA -0.218 4.242 4.460 0.000 0.000 0.277 362 C C 2.713 177.664 174.990 -0.064 0.000 1.262 362 C CA 1.527 60.496 59.018 -0.081 0.000 1.733 362 C CB -1.016 26.687 27.740 -0.062 0.000 2.010 362 C HN 0.569 nan 8.230 nan 0.000 0.483 363 D N -0.014 120.355 120.400 -0.052 0.000 2.097 363 D HA -0.141 4.499 4.640 0.000 0.000 0.195 363 D C 2.190 178.479 176.300 -0.019 0.000 0.989 363 D CA 1.308 55.290 54.000 -0.030 0.000 0.827 363 D CB -0.415 40.372 40.800 -0.022 0.000 0.966 363 D HN 0.491 nan 8.370 nan 0.000 0.456 364 L N 1.211 122.420 121.223 -0.023 0.000 1.989 364 L HA -0.185 4.155 4.340 0.000 0.000 0.211 364 L C 2.432 179.313 176.870 0.018 0.000 1.071 364 L CA 2.301 57.148 54.840 0.011 0.000 0.749 364 L CB -1.382 40.681 42.059 0.007 0.000 0.890 364 L HN 0.032 nan 8.230 nan 0.000 0.431 365 A N 0.253 123.039 122.820 -0.058 0.000 1.902 365 A HA -0.221 4.099 4.320 0.000 0.000 0.217 365 A C 2.278 179.830 177.584 -0.053 0.000 1.181 365 A CA 1.596 53.560 52.037 -0.120 0.000 0.623 365 A CB -0.521 18.345 19.000 -0.223 0.000 0.818 365 A HN 0.545 nan 8.150 nan 0.000 0.443 366 R N -0.977 119.501 120.500 -0.036 0.000 2.092 366 R HA -0.075 4.265 4.340 0.000 0.000 0.231 366 R C 2.250 178.559 176.300 0.014 0.000 1.119 366 R CA 1.678 57.768 56.100 -0.016 0.000 0.970 366 R CB -0.893 29.395 30.300 -0.021 0.000 0.864 366 R HN 0.538 nan 8.270 nan 0.000 0.440 367 T N 1.528 116.098 114.554 0.026 0.000 2.652 367 T HA -0.196 4.154 4.350 0.000 0.000 0.267 367 T C 1.437 176.166 174.700 0.048 0.000 1.039 367 T CA 1.565 63.682 62.100 0.027 0.000 1.153 367 T CB -0.420 68.462 68.868 0.024 0.000 0.863 367 T HN 0.160 nan 8.240 nan 0.000 0.428 368 F N 2.397 122.299 119.950 -0.081 0.000 2.065 368 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 368 F C 2.502 178.225 175.800 -0.127 0.000 1.112 368 F CA 1.113 59.051 58.000 -0.103 0.000 1.212 368 F CB -1.007 37.929 39.000 -0.107 0.000 0.975 368 F HN 0.153 nan 8.300 nan 0.000 0.476 369 A N 0.502 123.470 122.820 0.246 0.000 1.883 369 A HA -0.251 4.069 4.320 0.000 0.000 0.217 369 A C 2.441 180.027 177.584 0.004 0.000 1.186 369 A CA 1.956 54.048 52.037 0.093 0.000 0.624 369 A CB -0.973 18.026 19.000 -0.002 0.000 0.822 369 A HN 0.505 nan 8.150 nan 0.000 0.444 370 R N -0.404 120.092 120.500 -0.007 0.000 2.073 370 R HA -0.181 4.159 4.340 0.000 0.000 0.234 370 R C 2.220 178.487 176.300 -0.055 0.000 1.134 370 R CA 1.931 58.015 56.100 -0.027 0.000 0.952 370 R CB -0.272 30.017 30.300 -0.019 0.000 0.850 370 R HN 0.719 nan 8.270 nan 0.000 0.433 371 E N -0.484 119.665 120.200 -0.085 0.000 2.112 371 E HA -0.103 4.247 4.350 0.000 0.000 0.190 371 E C 1.633 178.135 176.600 -0.163 0.000 0.979 371 E CA 1.058 57.388 56.400 -0.118 0.000 0.814 371 E CB 0.196 29.815 29.700 -0.135 0.000 0.762 371 E HN 0.380 nan 8.360 nan 0.000 0.460 372 M N -0.286 119.162 119.600 -0.253 0.000 2.331 372 M HA 0.244 4.724 4.480 0.000 0.000 0.266 372 M C 0.891 177.050 176.300 -0.235 0.000 1.055 372 M CA -0.023 55.094 55.300 -0.306 0.000 1.048 372 M CB 1.508 33.749 32.600 -0.598 0.000 1.460 372 M HN -0.026 nan 8.290 nan 0.000 0.519 373 G N 0.982 109.694 108.800 -0.145 0.000 2.476 373 G HA2 0.312 4.272 3.960 0.000 0.000 0.269 373 G HA3 0.312 4.272 3.960 0.000 0.000 0.269 373 G C -0.270 174.586 174.900 -0.073 0.000 1.195 373 G CA -0.463 44.576 45.100 -0.103 0.000 0.843 373 G HN 0.266 nan 8.290 nan 0.000 0.545 374 E N 0.000 120.170 120.200 -0.050 0.000 2.725 374 E HA 0.000 4.350 4.350 0.000 0.000 0.291 374 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 374 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440