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 1e2h_1_B 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 RLAKXXXXXX RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGX XXXXXXXXPQ 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 0.000 176.383 176.300 0.138 0.000 1.140 46 M CA 0.000 55.360 55.300 0.100 0.000 0.988 46 M CB 0.000 32.640 32.600 0.067 0.000 1.302 47 P HA 0.566 nan 4.420 nan 0.000 0.276 47 P C -0.134 177.211 177.300 0.074 0.000 1.244 47 P CA 0.225 63.369 63.100 0.073 0.000 0.801 47 P CB 0.788 32.517 31.700 0.048 0.000 1.006 48 T N -1.138 113.429 114.554 0.021 0.000 2.940 48 T HA 0.646 4.996 4.350 0.000 0.000 0.288 48 T C -0.547 174.148 174.700 -0.009 0.000 1.033 48 T CA -0.832 61.253 62.100 -0.026 0.000 1.033 48 T CB 1.274 70.084 68.868 -0.097 0.000 1.079 48 T HN 0.345 nan 8.240 nan 0.000 0.496 49 L N 1.455 122.675 121.223 -0.006 0.000 2.381 49 L HA 0.812 5.152 4.340 0.000 0.000 0.268 49 L C -1.686 175.194 176.870 0.017 0.000 0.997 49 L CA -1.162 53.686 54.840 0.013 0.000 0.818 49 L CB 1.894 43.979 42.059 0.043 0.000 1.310 49 L HN 0.790 nan 8.230 nan 0.000 0.416 50 L N 4.837 126.068 121.223 0.014 0.000 2.319 50 L HA 0.620 4.960 4.340 0.000 0.000 0.281 50 L C -0.949 175.949 176.870 0.046 0.000 1.005 50 L CA -0.145 54.709 54.840 0.024 0.000 0.828 50 L CB 1.074 43.129 42.059 -0.007 0.000 1.227 50 L HN 0.623 nan 8.230 nan 0.000 0.415 51 R N 4.528 125.089 120.500 0.103 0.000 2.387 51 R HA 0.743 5.083 4.340 0.000 0.000 0.314 51 R C -1.415 174.952 176.300 0.111 0.000 0.958 51 R CA -0.844 55.338 56.100 0.136 0.000 0.846 51 R CB 2.070 32.505 30.300 0.226 0.000 1.147 51 R HN 0.445 nan 8.270 nan 0.000 0.447 52 V N 4.439 124.387 119.914 0.056 0.000 2.443 52 V HA 0.293 4.414 4.120 0.000 0.000 0.293 52 V C -1.171 174.987 176.094 0.106 0.000 1.021 52 V CA -0.944 61.421 62.300 0.109 0.000 0.848 52 V CB 1.273 33.138 31.823 0.071 0.000 0.998 52 V HN 0.623 nan 8.190 nan 0.000 0.424 53 Y N 4.649 125.123 120.300 0.290 0.000 2.353 53 Y HA 0.517 5.067 4.550 -0.000 0.000 0.340 53 Y C 0.320 176.364 175.900 0.241 0.000 0.972 53 Y CA -1.009 57.262 58.100 0.286 0.000 1.157 53 Y CB 1.115 39.691 38.460 0.194 0.000 1.157 53 Y HN 0.388 nan 8.280 nan 0.000 0.495 54 I N 4.366 125.151 120.570 0.359 0.000 2.337 54 I HA 0.165 4.335 4.170 0.000 0.000 0.291 54 I C 0.150 176.426 176.117 0.265 0.000 1.046 54 I CA 0.061 61.529 61.300 0.280 0.000 1.324 54 I CB 0.293 38.439 38.000 0.243 0.000 1.409 54 I HN 0.713 nan 8.210 nan 0.000 0.494 55 D N 3.379 123.903 120.400 0.207 0.000 2.837 55 D HA 0.752 5.392 4.640 0.000 0.000 0.294 55 D C -0.136 176.107 176.300 -0.095 0.000 1.158 55 D CA 0.241 54.316 54.000 0.126 0.000 1.073 55 D CB 2.785 43.712 40.800 0.212 0.000 1.419 55 D HN 0.660 nan 8.370 nan 0.000 0.584 56 G N 0.119 108.595 108.800 -0.541 0.000 2.434 56 G HA2 -0.017 3.943 3.960 0.000 0.000 0.671 56 G HA3 -0.017 3.943 3.960 0.000 0.000 0.671 56 G C -2.954 171.427 174.900 -0.865 0.000 1.280 56 G CA -0.876 43.495 45.100 -1.215 0.000 0.975 56 G HN 0.386 nan 8.290 nan 0.000 0.510 57 P HA 0.217 nan 4.420 nan 0.000 0.269 57 P C 0.194 177.470 177.300 -0.039 0.000 1.215 57 P CA -0.100 62.907 63.100 -0.156 0.000 0.780 57 P CB 0.129 31.797 31.700 -0.053 0.000 0.898 58 H N 0.428 119.628 119.070 0.217 0.000 2.771 58 H HA 0.262 4.818 4.556 -0.001 0.000 0.364 58 H C 1.171 176.621 175.328 0.203 0.000 1.133 58 H CA 0.047 56.200 56.048 0.174 0.000 1.423 58 H CB -0.429 29.453 29.762 0.200 0.000 1.425 58 H HN 0.802 nan 8.280 nan 0.000 0.606 59 G N 1.675 110.587 108.800 0.186 0.000 2.136 59 G HA2 -0.273 3.688 3.960 0.000 0.000 0.242 59 G HA3 -0.273 3.688 3.960 0.000 0.000 0.242 59 G C 0.712 175.555 174.900 -0.094 0.000 0.989 59 G CA 0.475 45.653 45.100 0.129 0.000 0.682 59 G HN 0.616 nan 8.290 nan 0.000 0.522 60 M N -0.500 118.902 119.600 -0.330 0.000 2.492 60 M HA 0.348 4.829 4.480 0.000 0.000 0.255 60 M C 1.862 177.812 176.300 -0.582 0.000 1.139 60 M CA 1.294 56.221 55.300 -0.621 0.000 1.096 60 M CB 0.602 32.656 32.600 -0.910 0.000 1.360 60 M HN 1.181 nan 8.290 nan 0.000 0.480 61 G N 0.941 109.504 108.800 -0.395 0.000 2.148 61 G HA2 -0.178 3.782 3.960 0.000 0.000 0.157 61 G HA3 -0.178 3.782 3.960 0.000 0.000 0.157 61 G C 0.670 175.492 174.900 -0.130 0.000 1.012 61 G CA 0.047 45.035 45.100 -0.186 0.000 0.677 61 G HN 0.348 nan 8.290 nan 0.000 0.506 62 K N -0.162 120.090 120.400 -0.246 0.000 2.009 62 K HA -0.099 4.222 4.320 0.000 0.000 0.210 62 K C 2.581 179.235 176.600 0.090 0.000 1.049 62 K CA 2.029 58.309 56.287 -0.011 0.000 0.929 62 K CB -0.383 32.116 32.500 -0.001 0.000 0.714 62 K HN 0.326 nan 8.250 nan 0.000 0.440 63 T N 0.870 115.477 114.554 0.089 0.000 2.708 63 T HA -0.138 4.212 4.350 0.000 0.000 0.266 63 T C 2.020 176.749 174.700 0.049 0.000 1.037 63 T CA 1.951 64.125 62.100 0.124 0.000 1.146 63 T CB -0.485 68.483 68.868 0.167 0.000 0.865 63 T HN 0.299 nan 8.240 nan 0.000 0.435 64 T N 1.939 116.521 114.554 0.045 0.000 2.684 64 T HA -0.132 4.218 4.350 0.000 0.000 0.267 64 T C 2.292 176.995 174.700 0.006 0.000 1.036 64 T CA 1.753 63.868 62.100 0.025 0.000 1.148 64 T CB -0.817 68.071 68.868 0.034 0.000 0.863 64 T HN 0.411 nan 8.240 nan 0.000 0.436 65 T N 1.887 116.471 114.554 0.049 0.000 2.720 65 T HA -0.124 4.226 4.350 0.000 0.000 0.268 65 T C 2.292 176.966 174.700 -0.045 0.000 1.037 65 T CA 1.703 63.829 62.100 0.043 0.000 1.144 65 T CB -0.740 68.225 68.868 0.161 0.000 0.864 65 T HN 0.422 nan 8.240 nan 0.000 0.444 66 T N 2.307 116.805 114.554 -0.093 0.000 2.708 66 T HA -0.115 4.235 4.350 0.000 0.000 0.266 66 T C 2.163 176.631 174.700 -0.387 0.000 1.037 66 T CA 1.108 63.046 62.100 -0.269 0.000 1.146 66 T CB -0.294 68.322 68.868 -0.421 0.000 0.865 66 T HN 0.469 nan 8.240 nan 0.000 0.435 67 Q N 0.348 119.944 119.800 -0.340 0.000 2.124 67 Q HA 0.016 4.356 4.340 0.000 0.000 0.202 67 Q C 2.444 178.364 176.000 -0.132 0.000 0.977 67 Q CA 1.011 56.671 55.803 -0.239 0.000 0.850 67 Q CB -0.384 28.298 28.738 -0.093 0.000 0.901 67 Q HN 0.483 nan 8.270 nan 0.000 0.429 68 L N 0.475 121.641 121.223 -0.094 0.000 2.083 68 L HA -0.179 4.161 4.340 0.000 0.000 0.209 68 L C 2.395 179.221 176.870 -0.074 0.000 1.083 68 L CA 0.525 55.327 54.840 -0.062 0.000 0.752 68 L CB -0.441 41.595 42.059 -0.039 0.000 0.899 68 L HN 0.326 nan 8.230 nan 0.000 0.433 69 L N -0.147 121.018 121.223 -0.097 0.000 2.017 69 L HA -0.152 4.188 4.340 0.000 0.000 0.208 69 L C 2.499 179.312 176.870 -0.095 0.000 1.073 69 L CA 1.794 56.578 54.840 -0.093 0.000 0.745 69 L CB -0.483 41.514 42.059 -0.103 0.000 0.894 69 L HN 0.054 nan 8.230 nan 0.000 0.432 70 V N 0.782 120.620 119.914 -0.126 0.000 2.490 70 V HA -0.222 3.898 4.120 0.000 0.000 0.250 70 V C 2.949 179.005 176.094 -0.062 0.000 1.061 70 V CA 1.377 63.617 62.300 -0.099 0.000 1.064 70 V CB -1.164 30.587 31.823 -0.119 0.000 0.670 70 V HN 0.578 nan 8.190 nan 0.000 0.461 71 A N -0.451 122.334 122.820 -0.058 0.000 2.070 71 A HA -0.071 4.249 4.320 0.000 0.000 0.220 71 A C 2.125 179.689 177.584 -0.034 0.000 1.159 71 A CA 1.334 53.349 52.037 -0.037 0.000 0.656 71 A CB -0.412 18.568 19.000 -0.033 0.000 0.800 71 A HN 0.551 nan 8.150 nan 0.000 0.453 72 L N -1.096 120.103 121.223 -0.040 0.000 2.341 72 L HA 0.122 4.462 4.340 0.000 0.000 0.214 72 L C 1.671 178.521 176.870 -0.034 0.000 1.115 72 L CA 0.155 54.974 54.840 -0.036 0.000 0.820 72 L CB -0.419 41.615 42.059 -0.040 0.000 0.944 72 L HN 0.438 nan 8.230 nan 0.000 0.452 73 G N -0.874 107.903 108.800 -0.037 0.000 2.522 73 G HA2 0.276 4.236 3.960 0.000 0.000 0.304 73 G HA3 0.276 4.236 3.960 0.000 0.000 0.304 73 G C -0.526 174.357 174.900 -0.028 0.000 1.210 73 G CA -0.284 44.795 45.100 -0.034 0.000 0.960 73 G HN -0.035 nan 8.290 nan 0.000 0.497 74 S N -1.344 114.341 115.700 -0.026 0.000 2.565 74 S HA 0.164 4.634 4.470 0.000 0.000 0.276 74 S C 1.772 176.359 174.600 -0.021 0.000 1.326 74 S CA -0.475 57.712 58.200 -0.021 0.000 1.045 74 S CB 0.665 63.853 63.200 -0.020 0.000 0.918 74 S HN 0.500 nan 8.310 nan 0.000 0.505 75 R N 2.458 122.948 120.500 -0.017 0.000 2.127 75 R HA -0.054 4.286 4.340 0.000 0.000 0.238 75 R C 1.152 177.441 176.300 -0.019 0.000 1.134 75 R CA 1.903 57.993 56.100 -0.016 0.000 0.975 75 R CB -0.679 29.614 30.300 -0.012 0.000 0.865 75 R HN 0.790 nan 8.270 nan 0.000 0.447 76 D N -0.378 120.010 120.400 -0.020 0.000 2.340 76 D HA -0.052 4.588 4.640 0.000 0.000 0.220 76 D C 0.118 176.402 176.300 -0.026 0.000 1.039 76 D CA 0.526 54.513 54.000 -0.022 0.000 0.866 76 D CB 0.052 40.842 40.800 -0.018 0.000 0.913 76 D HN 0.455 nan 8.370 nan 0.000 0.523 77 D N -0.108 120.275 120.400 -0.028 0.000 2.433 77 D HA 0.168 4.808 4.640 0.000 0.000 0.211 77 D C 0.223 176.499 176.300 -0.040 0.000 1.114 77 D CA -0.415 53.567 54.000 -0.031 0.000 0.837 77 D CB 0.560 41.344 40.800 -0.027 0.000 0.984 77 D HN 0.333 nan 8.370 nan 0.000 0.505 78 I N 0.592 121.137 120.570 -0.042 0.000 2.607 78 I HA 0.431 4.601 4.170 0.000 0.000 0.290 78 I C -1.881 174.207 176.117 -0.049 0.000 1.129 78 I CA -1.005 60.264 61.300 -0.052 0.000 1.042 78 I CB 2.019 39.987 38.000 -0.052 0.000 1.242 78 I HN -0.277 nan 8.210 nan 0.000 0.421 79 V N 7.262 127.134 119.914 -0.070 0.000 2.638 79 V HA 0.356 4.476 4.120 0.000 0.000 0.306 79 V C -1.141 174.922 176.094 -0.053 0.000 1.052 79 V CA -0.679 61.584 62.300 -0.061 0.000 0.885 79 V CB 1.841 33.606 31.823 -0.098 0.000 0.999 79 V HN 0.566 nan 8.190 nan 0.000 0.424 80 Y N 4.394 124.601 120.300 -0.155 0.000 2.320 80 Y HA 0.621 5.171 4.550 -0.001 0.000 0.334 80 Y C -0.220 175.571 175.900 -0.181 0.000 1.055 80 Y CA -1.254 56.748 58.100 -0.163 0.000 1.143 80 Y CB 1.725 40.139 38.460 -0.077 0.000 1.193 80 Y HN 0.361 nan 8.280 nan 0.000 0.477 81 V N 9.909 129.589 119.914 -0.390 0.000 2.277 81 V HA 0.304 4.424 4.120 0.000 0.000 0.269 81 V C -2.051 173.682 176.094 -0.601 0.000 1.036 81 V CA -1.610 60.376 62.300 -0.523 0.000 0.821 81 V CB 0.517 31.906 31.823 -0.724 0.000 1.052 81 V HN 0.674 nan 8.190 nan 0.000 0.462 82 P HA 0.187 nan 4.420 nan 0.000 0.282 82 P C -0.171 177.054 177.300 -0.125 0.000 1.287 82 P CA -0.607 62.081 63.100 -0.687 0.000 0.792 82 P CB 1.044 32.403 31.700 -0.570 0.000 1.163 83 E N 1.221 121.366 120.200 -0.091 0.000 2.415 83 E HA 0.021 4.371 4.350 0.000 0.000 0.263 83 E C -1.598 174.785 176.600 -0.360 0.000 0.995 83 E CA -1.603 54.726 56.400 -0.117 0.000 0.915 83 E CB -0.003 29.697 29.700 -0.001 0.000 0.951 83 E HN 0.221 nan 8.360 nan 0.000 0.449 84 P HA -0.014 nan 4.420 nan 0.000 0.237 84 P C 0.008 176.818 177.300 -0.816 0.000 1.788 84 P CA 0.052 62.692 63.100 -0.767 0.000 1.061 84 P CB 0.262 31.447 31.700 -0.859 0.000 1.967 85 M N 1.780 121.102 119.600 -0.463 0.000 2.254 85 M HA -0.063 4.417 4.480 0.000 0.000 0.265 85 M C 1.620 177.843 176.300 -0.128 0.000 1.066 85 M CA 1.974 57.148 55.300 -0.209 0.000 1.123 85 M CB -1.141 31.413 32.600 -0.076 0.000 1.388 85 M HN -0.022 nan 8.290 nan 0.000 0.425 86 T N -0.841 113.611 114.554 -0.169 0.000 2.788 86 T HA -0.178 4.172 4.350 0.000 0.000 0.268 86 T C 1.495 176.138 174.700 -0.096 0.000 1.044 86 T CA 1.603 63.632 62.100 -0.118 0.000 1.139 86 T CB -0.545 68.243 68.868 -0.133 0.000 0.867 86 T HN 0.451 nan 8.240 nan 0.000 0.454 87 Y N 0.505 120.649 120.300 -0.261 0.000 2.133 87 Y HA -0.112 4.438 4.550 0.000 0.000 0.287 87 Y C 2.114 178.005 175.900 -0.014 0.000 1.134 87 Y CA 1.211 59.194 58.100 -0.196 0.000 1.133 87 Y CB -0.250 38.016 38.460 -0.323 0.000 0.987 87 Y HN 0.199 nan 8.280 nan 0.000 0.502 88 W N 0.362 121.680 121.300 0.029 0.000 2.388 88 W HA -0.039 4.620 4.660 -0.001 0.000 0.294 88 W C 2.280 178.752 176.519 -0.078 0.000 1.212 88 W CA 1.133 58.466 57.345 -0.021 0.000 1.271 88 W CB -0.929 28.562 29.460 0.052 0.000 1.126 88 W HN 0.144 nan 8.180 nan 0.000 0.535 89 R N -0.883 119.715 120.500 0.163 0.000 2.210 89 R HA 0.065 4.406 4.340 0.000 0.000 0.203 89 R C 1.688 177.988 176.300 -0.000 0.000 1.010 89 R CA 0.734 56.879 56.100 0.076 0.000 1.008 89 R CB 0.057 30.399 30.300 0.070 0.000 0.923 89 R HN 0.031 nan 8.270 nan 0.000 0.469 90 V N -0.151 119.736 119.914 -0.045 0.000 3.264 90 V HA -0.005 4.115 4.120 0.000 0.000 0.217 90 V C 1.929 177.934 176.094 -0.148 0.000 1.236 90 V CA 0.136 62.388 62.300 -0.079 0.000 1.287 90 V CB -0.402 31.383 31.823 -0.063 0.000 1.241 90 V HN 0.045 nan 8.190 nan 0.000 0.518 91 L N 1.192 122.290 121.223 -0.209 0.000 1.989 91 L HA -0.091 4.249 4.340 0.000 0.000 0.211 91 L C 2.530 179.113 176.870 -0.478 0.000 1.071 91 L CA 2.297 56.968 54.840 -0.282 0.000 0.749 91 L CB -1.211 40.724 42.059 -0.205 0.000 0.890 91 L HN 0.557 nan 8.230 nan 0.000 0.431 92 G N -1.063 107.156 108.800 -0.968 0.000 2.430 92 G HA2 0.323 4.283 3.960 0.000 0.000 0.216 92 G HA3 0.323 4.283 3.960 0.000 0.000 0.216 92 G C 0.468 175.188 174.900 -0.301 0.000 1.146 92 G CA 0.748 45.316 45.100 -0.888 0.000 0.793 92 G HN 0.540 nan 8.290 nan 0.000 0.537 93 A N -1.382 121.302 122.820 -0.227 0.000 2.438 93 A HA 0.648 4.968 4.320 0.000 0.000 0.301 93 A C -0.781 176.759 177.584 -0.073 0.000 1.101 93 A CA 0.099 52.077 52.037 -0.098 0.000 0.621 93 A CB 0.238 19.210 19.000 -0.045 0.000 1.350 93 A HN 0.574 nan 8.150 nan 0.000 0.496 94 S N 0.870 116.547 115.700 -0.039 0.000 2.457 94 S HA 0.488 4.958 4.470 0.000 0.000 0.289 94 S C -0.357 174.237 174.600 -0.008 0.000 1.163 94 S CA 0.127 58.312 58.200 -0.025 0.000 1.078 94 S CB -0.125 63.063 63.200 -0.019 0.000 0.987 94 S HN 0.767 nan 8.310 nan 0.000 0.482 95 E N 3.033 123.235 120.200 0.003 0.000 2.222 95 E HA -0.145 4.205 4.350 0.000 0.000 0.189 95 E C 0.530 177.136 176.600 0.010 0.000 1.415 95 E CA 0.821 57.229 56.400 0.014 0.000 0.689 95 E CB -2.187 27.518 29.700 0.007 0.000 1.107 95 E HN 0.753 nan 8.360 nan 0.000 0.350 96 T N -0.126 114.441 114.554 0.021 0.000 2.951 96 T HA -0.003 4.347 4.350 0.000 0.000 0.268 96 T C 2.017 176.688 174.700 -0.049 0.000 1.073 96 T CA 0.976 63.061 62.100 -0.024 0.000 1.134 96 T CB 0.061 68.906 68.868 -0.038 0.000 0.884 96 T HN 0.362 nan 8.240 nan 0.000 0.479 97 I N 1.393 121.931 120.570 -0.054 0.000 2.286 97 I HA -0.157 4.013 4.170 0.000 0.000 0.248 97 I C 2.900 179.065 176.117 0.080 0.000 1.115 97 I CA 0.990 62.277 61.300 -0.022 0.000 1.392 97 I CB -0.474 37.484 38.000 -0.071 0.000 1.065 97 I HN 0.181 nan 8.210 nan 0.000 0.418 98 A N 0.757 123.599 122.820 0.036 0.000 1.933 98 A HA -0.273 4.047 4.320 0.000 0.000 0.218 98 A C 2.170 179.792 177.584 0.065 0.000 1.175 98 A CA 2.154 54.218 52.037 0.045 0.000 0.628 98 A CB -1.036 17.973 19.000 0.014 0.000 0.814 98 A HN 0.560 nan 8.150 nan 0.000 0.444 99 N N -0.266 118.457 118.700 0.038 0.000 2.084 99 N HA -0.131 4.609 4.740 0.000 0.000 0.190 99 N C 1.799 177.321 175.510 0.019 0.000 1.030 99 N CA 1.434 54.499 53.050 0.024 0.000 0.849 99 N CB -0.198 38.294 38.487 0.007 0.000 1.012 99 N HN 0.528 nan 8.380 nan 0.000 0.423 100 I N 0.201 120.773 120.570 0.005 0.000 2.127 100 I HA -0.300 3.870 4.170 0.000 0.000 0.241 100 I C 1.702 177.737 176.117 -0.137 0.000 1.075 100 I CA 1.370 62.618 61.300 -0.088 0.000 1.334 100 I CB -0.518 37.385 38.000 -0.162 0.000 1.040 100 I HN 0.213 nan 8.210 nan 0.000 0.405 101 Y N 0.706 120.985 120.300 -0.035 0.000 2.352 101 Y HA -0.189 4.363 4.550 0.002 0.000 0.292 101 Y C 2.819 178.729 175.900 0.015 0.000 1.136 101 Y CA 1.422 59.513 58.100 -0.014 0.000 1.227 101 Y CB -0.934 37.503 38.460 -0.039 0.000 0.991 101 Y HN 0.133 nan 8.280 nan 0.000 0.545 102 T N -1.101 113.528 114.554 0.124 0.000 2.737 102 T HA -0.148 4.202 4.350 0.000 0.000 0.265 102 T C 1.912 176.664 174.700 0.086 0.000 1.038 102 T CA 1.976 64.132 62.100 0.092 0.000 1.144 102 T CB -0.482 68.421 68.868 0.059 0.000 0.866 102 T HN 0.352 nan 8.240 nan 0.000 0.434 103 T N 1.712 116.290 114.554 0.040 0.000 2.746 103 T HA -0.128 4.222 4.350 0.000 0.000 0.267 103 T C 2.076 176.783 174.700 0.012 0.000 1.039 103 T CA 1.238 63.349 62.100 0.019 0.000 1.142 103 T CB -0.293 68.573 68.868 -0.004 0.000 0.866 103 T HN 0.241 nan 8.240 nan 0.000 0.444 104 Q N 0.586 120.380 119.800 -0.009 0.000 2.084 104 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 104 Q C 2.076 178.096 176.000 0.034 0.000 0.978 104 Q CA 1.527 57.318 55.803 -0.020 0.000 0.844 104 Q CB -0.462 28.228 28.738 -0.080 0.000 0.898 104 Q HN 0.693 nan 8.270 nan 0.000 0.426 105 H N -0.292 118.776 119.070 -0.004 0.000 2.357 105 H HA -0.042 4.515 4.556 0.002 0.000 0.301 105 H C 1.785 177.115 175.328 0.002 0.000 1.082 105 H CA 1.369 57.423 56.048 0.011 0.000 1.342 105 H CB 0.368 30.149 29.762 0.031 0.000 1.389 105 H HN 0.146 nan 8.280 nan 0.000 0.511 106 R N 0.433 120.972 120.500 0.065 0.000 2.080 106 R HA -0.150 4.190 4.340 0.000 0.000 0.236 106 R C 2.579 178.852 176.300 -0.044 0.000 1.137 106 R CA 1.140 57.245 56.100 0.009 0.000 0.943 106 R CB -1.029 29.293 30.300 0.036 0.000 0.846 106 R HN 0.311 nan 8.270 nan 0.000 0.431 107 L N 1.827 123.030 121.223 -0.033 0.000 2.042 107 L HA -0.170 4.170 4.340 0.000 0.000 0.210 107 L C 1.467 178.295 176.870 -0.069 0.000 1.076 107 L CA 1.979 56.793 54.840 -0.042 0.000 0.749 107 L CB -0.654 41.385 42.059 -0.033 0.000 0.893 107 L HN 0.041 nan 8.230 nan 0.000 0.432 108 D N -0.735 119.607 120.400 -0.095 0.000 2.144 108 D HA -0.168 4.472 4.640 0.000 0.000 0.199 108 D C 2.058 178.271 176.300 -0.145 0.000 0.984 108 D CA 1.020 54.950 54.000 -0.117 0.000 0.834 108 D CB -0.116 40.609 40.800 -0.125 0.000 0.955 108 D HN 0.458 nan 8.370 nan 0.000 0.465 109 Q N -0.519 119.162 119.800 -0.199 0.000 2.482 109 Q HA 0.119 4.459 4.340 0.000 0.000 0.209 109 Q C 1.142 177.087 176.000 -0.092 0.000 0.961 109 Q CA 0.699 56.400 55.803 -0.169 0.000 0.945 109 Q CB 0.477 29.084 28.738 -0.218 0.000 1.012 109 Q HN 0.366 nan 8.270 nan 0.000 0.515 110 G N 1.411 110.167 108.800 -0.074 0.000 2.147 110 G HA2 -0.303 3.658 3.960 0.000 0.000 0.244 110 G HA3 -0.303 3.658 3.960 0.000 0.000 0.244 110 G C 0.555 175.435 174.900 -0.034 0.000 1.005 110 G CA 0.590 45.662 45.100 -0.047 0.000 0.713 110 G HN 0.462 nan 8.290 nan 0.000 0.515 111 E N -0.656 119.524 120.200 -0.034 0.000 2.371 111 E HA 0.254 4.604 4.350 0.000 0.000 0.194 111 E C 1.504 178.098 176.600 -0.010 0.000 1.012 111 E CA 1.027 57.416 56.400 -0.017 0.000 0.860 111 E CB 0.250 29.944 29.700 -0.011 0.000 0.811 111 E HN 0.901 nan 8.360 nan 0.000 0.502 112 I N -2.681 117.882 120.570 -0.012 0.000 3.174 112 I HA 0.419 4.589 4.170 0.000 0.000 0.313 112 I C 0.031 176.143 176.117 -0.008 0.000 1.155 112 I CA -1.354 59.943 61.300 -0.006 0.000 0.977 112 I CB 1.950 39.950 38.000 -0.001 0.000 1.248 112 I HN -0.223 nan 8.210 nan 0.000 0.453 113 S N 1.839 117.537 115.700 -0.003 0.000 2.655 113 S HA 0.601 5.072 4.470 0.000 0.000 0.265 113 S C 1.071 175.670 174.600 -0.002 0.000 1.240 113 S CA -0.075 58.123 58.200 -0.003 0.000 0.986 113 S CB 1.502 64.703 63.200 0.001 0.000 0.985 113 S HN 0.982 nan 8.310 nan 0.000 0.562 114 A N 0.925 123.744 122.820 -0.000 0.000 1.930 114 A HA 0.204 4.525 4.320 0.000 0.000 0.217 114 A C 2.170 179.762 177.584 0.013 0.000 1.175 114 A CA 1.438 53.477 52.037 0.003 0.000 0.627 114 A CB -1.797 17.206 19.000 0.004 0.000 0.815 114 A HN 1.099 nan 8.150 nan 0.000 0.443 115 G N 0.113 108.921 108.800 0.014 0.000 2.418 115 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 115 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 115 G C 1.090 176.001 174.900 0.018 0.000 1.158 115 G CA 1.291 46.402 45.100 0.019 0.000 0.771 115 G HN 0.456 nan 8.290 nan 0.000 0.545 116 D N 1.091 121.499 120.400 0.013 0.000 2.104 116 D HA -0.054 4.587 4.640 0.000 0.000 0.194 116 D C 2.802 179.111 176.300 0.015 0.000 0.994 116 D CA 1.415 55.423 54.000 0.013 0.000 0.830 116 D CB -0.574 40.231 40.800 0.009 0.000 0.959 116 D HN 0.317 nan 8.370 nan 0.000 0.452 117 A N 0.896 123.723 122.820 0.011 0.000 1.898 117 A HA -0.001 4.319 4.320 0.000 0.000 0.216 117 A C 2.304 179.900 177.584 0.021 0.000 1.181 117 A CA 2.199 54.242 52.037 0.009 0.000 0.620 117 A CB -0.819 18.180 19.000 -0.001 0.000 0.819 117 A HN 0.230 nan 8.150 nan 0.000 0.442 118 A N -0.487 122.352 122.820 0.031 0.000 1.908 118 A HA -0.051 4.269 4.320 0.000 0.000 0.218 118 A C 2.244 179.862 177.584 0.057 0.000 1.181 118 A CA 1.896 53.964 52.037 0.050 0.000 0.627 118 A CB -1.035 17.998 19.000 0.054 0.000 0.818 118 A HN 0.396 nan 8.150 nan 0.000 0.445 119 V N -0.299 119.640 119.914 0.043 0.000 2.287 119 V HA -0.256 3.864 4.120 0.000 0.000 0.248 119 V C 2.609 178.732 176.094 0.048 0.000 1.053 119 V CA 2.122 64.448 62.300 0.044 0.000 1.027 119 V CB -0.765 31.077 31.823 0.031 0.000 0.646 119 V HN 0.398 nan 8.190 nan 0.000 0.447 120 V N -0.784 119.151 119.914 0.036 0.000 2.295 120 V HA -0.294 3.826 4.120 0.000 0.000 0.246 120 V C 2.490 178.604 176.094 0.033 0.000 1.049 120 V CA 1.929 64.247 62.300 0.029 0.000 1.024 120 V CB -0.648 31.184 31.823 0.015 0.000 0.648 120 V HN 0.398 nan 8.190 nan 0.000 0.447 121 M N -0.070 119.550 119.600 0.034 0.000 2.086 121 M HA -0.133 4.347 4.480 0.000 0.000 0.261 121 M C 2.322 178.673 176.300 0.086 0.000 1.067 121 M CA 2.049 57.369 55.300 0.034 0.000 1.116 121 M CB -1.763 30.856 32.600 0.032 0.000 1.348 121 M HN 0.423 nan 8.290 nan 0.000 0.407 122 T N 0.096 114.736 114.554 0.144 0.000 2.652 122 T HA -0.138 4.213 4.350 0.000 0.000 0.267 122 T C 2.098 176.956 174.700 0.263 0.000 1.039 122 T CA 2.078 64.340 62.100 0.271 0.000 1.153 122 T CB -0.394 68.598 68.868 0.206 0.000 0.863 122 T HN 0.409 nan 8.240 nan 0.000 0.428 123 S N 0.778 116.570 115.700 0.153 0.000 2.368 123 S HA -0.039 4.431 4.470 0.000 0.000 0.225 123 S C 2.377 177.043 174.600 0.110 0.000 1.030 123 S CA 1.255 59.533 58.200 0.129 0.000 0.999 123 S CB -0.542 62.708 63.200 0.082 0.000 0.844 123 S HN 0.510 nan 8.310 nan 0.000 0.459 124 A N 1.173 124.033 122.820 0.067 0.000 1.902 124 A HA -0.097 4.223 4.320 0.000 0.000 0.217 124 A C 2.246 179.836 177.584 0.010 0.000 1.181 124 A CA 1.449 53.500 52.037 0.024 0.000 0.623 124 A CB -0.730 18.258 19.000 -0.020 0.000 0.818 124 A HN 0.539 nan 8.150 nan 0.000 0.443 125 Q N -0.646 119.150 119.800 -0.006 0.000 2.050 125 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 125 Q C 2.106 178.079 176.000 -0.045 0.000 0.980 125 Q CA 1.022 56.758 55.803 -0.112 0.000 0.840 125 Q CB -0.539 27.999 28.738 -0.332 0.000 0.898 125 Q HN 0.616 nan 8.270 nan 0.000 0.424 126 I N 0.900 121.552 120.570 0.137 0.000 2.264 126 I HA -0.235 3.935 4.170 0.000 0.000 0.248 126 I C 1.624 177.864 176.117 0.206 0.000 1.111 126 I CA 1.458 62.923 61.300 0.275 0.000 1.382 126 I CB -0.663 37.574 38.000 0.395 0.000 1.060 126 I HN 0.189 nan 8.210 nan 0.000 0.418 127 T N 0.990 115.655 114.554 0.184 0.000 2.732 127 T HA -0.140 4.210 4.350 0.000 0.000 0.261 127 T C 1.973 176.871 174.700 0.330 0.000 1.040 127 T CA 1.136 63.377 62.100 0.236 0.000 1.145 127 T CB -0.101 68.873 68.868 0.176 0.000 0.866 127 T HN 0.190 nan 8.240 nan 0.000 0.427 128 M N 1.081 120.816 119.600 0.225 0.000 2.202 128 M HA -0.038 4.442 4.480 0.000 0.000 0.262 128 M C 2.551 179.124 176.300 0.456 0.000 1.063 128 M CA 1.374 56.830 55.300 0.260 0.000 1.097 128 M CB -1.202 31.332 32.600 -0.111 0.000 1.382 128 M HN 0.404 nan 8.290 nan 0.000 0.413 129 G N -0.818 108.171 108.800 0.315 0.000 2.777 129 G HA2 -0.092 3.868 3.960 0.000 0.000 0.211 129 G HA3 -0.092 3.868 3.960 0.000 0.000 0.211 129 G C 1.476 176.531 174.900 0.258 0.000 1.149 129 G CA -0.050 45.294 45.100 0.408 0.000 0.785 129 G HN 0.243 nan 8.290 nan 0.000 0.536 130 M N 1.775 121.449 119.600 0.123 0.000 2.088 130 M HA -0.079 4.401 4.480 0.000 0.000 0.256 130 M C -0.556 175.629 176.300 -0.192 0.000 1.071 130 M CA 1.749 57.029 55.300 -0.033 0.000 1.097 130 M CB -1.325 31.251 32.600 -0.040 0.000 1.315 130 M HN 0.073 nan 8.290 nan 0.000 0.406 131 P HA -0.144 nan 4.420 nan 0.000 0.216 131 P C 1.157 178.365 177.300 -0.153 0.000 1.150 131 P CA 1.576 64.451 63.100 -0.374 0.000 0.837 131 P CB -0.531 30.827 31.700 -0.570 0.000 0.786 132 Y N 0.296 120.637 120.300 0.068 0.000 2.145 132 Y HA -0.069 4.481 4.550 -0.000 0.000 0.286 132 Y C 2.734 178.615 175.900 -0.031 0.000 1.145 132 Y CA 1.081 59.194 58.100 0.022 0.000 1.148 132 Y CB -1.831 36.638 38.460 0.016 0.000 0.981 132 Y HN -0.090 nan 8.280 nan 0.000 0.507 133 A N 0.312 123.216 122.820 0.140 0.000 1.877 133 A HA -0.167 4.153 4.320 0.000 0.000 0.216 133 A C 2.377 179.987 177.584 0.044 0.000 1.186 133 A CA 2.455 54.533 52.037 0.069 0.000 0.620 133 A CB -1.433 17.616 19.000 0.081 0.000 0.822 133 A HN 0.347 nan 8.150 nan 0.000 0.443 134 V N -2.660 117.273 119.914 0.032 0.000 2.427 134 V HA -0.169 3.951 4.120 0.000 0.000 0.248 134 V C 2.224 178.353 176.094 0.060 0.000 1.051 134 V CA 2.557 64.879 62.300 0.037 0.000 1.048 134 V CB -1.929 29.906 31.823 0.020 0.000 0.666 134 V HN 0.410 nan 8.190 nan 0.000 0.456 135 T N 0.657 115.252 114.554 0.069 0.000 2.684 135 T HA -0.235 4.115 4.350 0.000 0.000 0.267 135 T C 1.660 176.408 174.700 0.080 0.000 1.036 135 T CA 2.347 64.488 62.100 0.068 0.000 1.148 135 T CB -0.530 68.334 68.868 -0.006 0.000 0.863 135 T HN 0.765 nan 8.240 nan 0.000 0.436 136 D N 0.847 121.274 120.400 0.046 0.000 2.117 136 D HA -0.062 4.578 4.640 0.000 0.000 0.197 136 D C 2.218 178.549 176.300 0.052 0.000 0.987 136 D CA 1.186 55.201 54.000 0.024 0.000 0.829 136 D CB -0.235 40.535 40.800 -0.050 0.000 0.961 136 D HN 0.351 nan 8.370 nan 0.000 0.460 137 A N 0.027 122.876 122.820 0.048 0.000 1.933 137 A HA -0.103 4.217 4.320 0.000 0.000 0.218 137 A C 2.447 180.073 177.584 0.069 0.000 1.175 137 A CA 1.971 54.038 52.037 0.051 0.000 0.628 137 A CB -0.964 18.062 19.000 0.042 0.000 0.814 137 A HN 0.361 nan 8.150 nan 0.000 0.444 138 V N -3.386 116.581 119.914 0.088 0.000 2.871 138 V HA -0.005 4.115 4.120 0.000 0.000 0.256 138 V C 2.071 178.279 176.094 0.189 0.000 1.082 138 V CA 1.510 63.880 62.300 0.117 0.000 1.105 138 V CB -0.526 31.363 31.823 0.111 0.000 0.713 138 V HN 0.238 nan 8.190 nan 0.000 0.473 139 L N 1.027 122.356 121.223 0.177 0.000 2.209 139 L HA 0.387 4.727 4.340 0.000 0.000 0.207 139 L C 2.736 179.742 176.870 0.227 0.000 1.094 139 L CA 1.697 56.676 54.840 0.233 0.000 0.790 139 L CB -1.026 41.150 42.059 0.196 0.000 0.932 139 L HN 0.313 nan 8.230 nan 0.000 0.447 140 A N 0.786 123.690 122.820 0.140 0.000 1.896 140 A HA -0.228 4.093 4.320 0.000 0.000 0.220 140 A C -0.046 177.574 177.584 0.060 0.000 1.206 140 A CA 2.477 54.571 52.037 0.094 0.000 0.647 140 A CB -2.223 16.813 19.000 0.059 0.000 0.828 140 A HN 0.393 nan 8.150 nan 0.000 0.455 141 P HA -0.135 nan 4.420 nan 0.000 0.221 141 P C 0.858 178.049 177.300 -0.182 0.000 1.145 141 P CA 1.290 64.318 63.100 -0.121 0.000 0.795 141 P CB -0.261 31.307 31.700 -0.219 0.000 0.775 142 H N -1.552 117.551 119.070 0.055 0.000 2.548 142 H HA 0.111 4.668 4.556 0.000 0.000 0.265 142 H C 0.674 176.045 175.328 0.070 0.000 0.969 142 H CA 0.269 56.352 56.048 0.058 0.000 1.155 142 H CB 0.266 30.063 29.762 0.058 0.000 1.394 142 H HN 0.119 nan 8.280 nan 0.000 0.570 143 I N 1.647 122.316 120.570 0.165 0.000 2.315 143 I HA 0.207 4.378 4.170 0.000 0.000 0.291 143 I C 1.279 177.466 176.117 0.117 0.000 1.006 143 I CA -0.164 61.223 61.300 0.145 0.000 1.265 143 I CB 0.944 39.029 38.000 0.143 0.000 1.387 143 I HN 0.017 nan 8.210 nan 0.000 0.475 144 G N 4.356 113.235 108.800 0.132 0.000 2.641 144 G HA2 0.598 4.558 3.960 0.000 0.000 0.239 144 G HA3 0.598 4.558 3.960 0.000 0.000 0.239 144 G C 0.194 175.180 174.900 0.144 0.000 1.402 144 G CA -0.500 44.679 45.100 0.133 0.000 1.046 144 G HN 0.698 nan 8.290 nan 0.000 0.565 145 G N -1.256 107.645 108.800 0.169 0.000 2.599 145 G HA2 0.450 4.410 3.960 0.000 0.000 0.264 145 G HA3 0.450 4.410 3.960 0.000 0.000 0.264 145 G C -0.229 174.777 174.900 0.177 0.000 1.200 145 G CA -0.407 44.792 45.100 0.164 0.000 0.896 145 G HN 0.547 nan 8.290 nan 0.000 0.536 146 E N -0.540 119.741 120.200 0.134 0.000 2.392 146 E HA 0.339 4.690 4.350 0.000 0.000 0.264 146 E C 0.895 177.526 176.600 0.051 0.000 1.024 146 E CA 0.115 56.565 56.400 0.085 0.000 0.903 146 E CB 1.439 31.200 29.700 0.103 0.000 0.963 146 E HN 0.448 nan 8.360 nan 0.000 0.432 147 A N 3.006 125.778 122.820 -0.079 0.000 1.941 147 A HA 0.511 4.832 4.320 0.000 0.000 0.214 147 A C 0.793 178.359 177.584 -0.031 0.000 1.368 147 A CA 0.985 52.944 52.037 -0.128 0.000 0.651 147 A CB 0.223 18.976 19.000 -0.412 0.000 1.064 147 A HN 0.665 nan 8.150 nan 0.000 0.492 148 G N -1.376 107.393 108.800 -0.052 0.000 2.451 148 G HA2 0.488 4.449 3.960 0.000 0.000 0.292 148 G HA3 0.488 4.449 3.960 0.000 0.000 0.292 148 G C -0.203 174.672 174.900 -0.041 0.000 1.427 148 G CA 0.160 45.243 45.100 -0.029 0.000 0.792 148 G HN 1.024 nan 8.290 nan 0.000 0.498 154 P HA 0.182 nan 4.420 nan 0.000 0.265 154 P C -2.376 174.911 177.300 -0.023 0.000 1.193 154 P CA -0.648 62.438 63.100 -0.024 0.000 0.765 154 P CB -0.567 31.120 31.700 -0.022 0.000 0.823 155 P HA 0.041 nan 4.420 nan 0.000 0.269 155 P C 0.510 177.799 177.300 -0.018 0.000 1.215 155 P CA -0.122 62.964 63.100 -0.024 0.000 0.780 155 P CB 0.583 32.267 31.700 -0.027 0.000 0.898 156 A N 2.261 125.074 122.820 -0.011 0.000 2.014 156 A HA 0.037 4.357 4.320 0.000 0.000 0.218 156 A C 0.798 178.372 177.584 -0.017 0.000 1.163 156 A CA 1.234 53.266 52.037 -0.009 0.000 0.652 156 A CB -0.514 18.486 19.000 0.001 0.000 0.808 156 A HN 0.527 nan 8.150 nan 0.000 0.449 157 L N -1.821 119.390 121.223 -0.020 0.000 2.472 157 L HA 0.562 4.902 4.340 0.000 0.000 0.260 157 L C -1.303 175.547 176.870 -0.034 0.000 0.963 157 L CA 0.100 54.921 54.840 -0.031 0.000 0.829 157 L CB 2.324 44.363 42.059 -0.034 0.000 1.348 157 L HN -0.085 nan 8.230 nan 0.000 0.408 158 T N 5.536 120.060 114.554 -0.049 0.000 2.815 158 T HA 0.600 4.950 4.350 0.000 0.000 0.289 158 T C -0.691 173.952 174.700 -0.094 0.000 1.000 158 T CA -0.259 61.807 62.100 -0.055 0.000 0.958 158 T CB 0.768 69.604 68.868 -0.053 0.000 0.944 158 T HN 0.426 nan 8.240 nan 0.000 0.442 159 L N 4.773 125.923 121.223 -0.121 0.000 2.287 159 L HA 0.564 4.904 4.340 0.000 0.000 0.287 159 L C -0.456 176.234 176.870 -0.300 0.000 1.022 159 L CA -1.026 53.644 54.840 -0.283 0.000 0.814 159 L CB 1.037 42.846 42.059 -0.417 0.000 1.217 159 L HN 0.401 nan 8.230 nan 0.000 0.420 160 I N 3.370 123.780 120.570 -0.266 0.000 2.354 160 I HA 0.409 4.579 4.170 0.000 0.000 0.292 160 I C -0.313 175.755 176.117 -0.081 0.000 0.989 160 I CA -0.288 60.959 61.300 -0.089 0.000 1.188 160 I CB 1.321 39.308 38.000 -0.023 0.000 1.342 160 I HN 0.304 nan 8.210 nan 0.000 0.457 161 F N 3.062 123.014 119.950 0.005 0.000 2.492 161 F HA 0.304 4.831 4.527 -0.000 0.000 0.327 161 F C 0.743 176.697 175.800 0.257 0.000 1.079 161 F CA -0.915 57.125 58.000 0.066 0.000 0.967 161 F CB 1.095 40.067 39.000 -0.047 0.000 1.169 161 F HN 0.339 nan 8.300 nan 0.000 0.472 162 D N 3.906 124.581 120.400 0.458 0.000 2.453 162 D HA 0.327 4.967 4.640 0.000 0.000 0.223 162 D C -0.085 176.477 176.300 0.436 0.000 1.183 162 D CA 0.246 54.507 54.000 0.436 0.000 0.933 162 D CB -0.104 40.899 40.800 0.338 0.000 1.038 162 D HN 0.580 nan 8.370 nan 0.000 0.513 163 R N 1.104 121.835 120.500 0.384 0.000 3.415 163 R HA -0.168 4.172 4.340 0.000 0.000 0.423 163 R C -0.523 175.933 176.300 0.260 0.000 0.781 163 R CA -0.067 56.186 56.100 0.254 0.000 1.292 163 R CB -0.600 29.724 30.300 0.040 0.000 2.124 163 R HN 0.630 nan 8.270 nan 0.000 0.482 164 H N 2.176 121.236 119.070 -0.017 0.000 2.616 164 H HA 0.282 4.838 4.556 -0.000 0.000 0.353 164 H C -1.928 173.227 175.328 -0.289 0.000 1.170 164 H CA -2.193 53.723 56.048 -0.220 0.000 1.212 164 H CB 2.123 31.650 29.762 -0.392 0.000 1.653 164 H HN 0.209 nan 8.280 nan 0.000 0.537 165 P HA -0.163 nan 4.420 nan 0.000 0.217 165 P C 1.657 178.922 177.300 -0.058 0.000 1.148 165 P CA 1.857 64.786 63.100 -0.286 0.000 0.834 165 P CB -0.151 31.353 31.700 -0.327 0.000 0.783 166 I N -4.172 116.521 120.570 0.204 0.000 2.567 166 I HA -0.143 4.027 4.170 0.000 0.000 0.257 166 I C 1.971 178.128 176.117 0.067 0.000 1.184 166 I CA 1.347 62.721 61.300 0.123 0.000 1.451 166 I CB -1.021 37.030 38.000 0.086 0.000 1.089 166 I HN -0.178 nan 8.210 nan 0.000 0.441 167 A N 1.799 124.670 122.820 0.084 0.000 1.883 167 A HA -0.022 4.298 4.320 0.000 0.000 0.217 167 A C 2.527 180.209 177.584 0.162 0.000 1.186 167 A CA 2.090 54.248 52.037 0.202 0.000 0.624 167 A CB -0.939 18.172 19.000 0.186 0.000 0.822 167 A HN 0.593 nan 8.150 nan 0.000 0.444 168 A N -1.414 121.410 122.820 0.006 0.000 2.081 168 A HA 0.375 4.695 4.320 0.000 0.000 0.214 168 A C 1.770 179.279 177.584 -0.125 0.000 1.158 168 A CA 0.800 52.828 52.037 -0.015 0.000 0.724 168 A CB -0.222 18.830 19.000 0.086 0.000 0.826 168 A HN 0.416 nan 8.150 nan 0.000 0.463 169 L N -1.349 119.837 121.223 -0.061 0.000 2.693 169 L HA 0.283 4.623 4.340 0.000 0.000 0.235 169 L C 1.434 178.316 176.870 0.020 0.000 1.127 169 L CA 0.075 54.888 54.840 -0.046 0.000 0.914 169 L CB 0.739 42.844 42.059 0.077 0.000 1.193 169 L HN 0.452 nan 8.230 nan 0.000 0.502 170 L N -2.926 118.291 121.223 -0.009 0.000 2.230 170 L HA 0.125 4.465 4.340 0.000 0.000 0.164 170 L C 1.895 178.730 176.870 -0.058 0.000 1.237 170 L CA 0.944 55.782 54.840 -0.004 0.000 1.030 170 L CB -0.295 41.749 42.059 -0.024 0.000 2.103 170 L HN -0.049 nan 8.230 nan 0.000 0.490 171 C N 0.053 119.276 119.300 -0.129 0.000 2.436 171 C HA -0.097 4.363 4.460 0.000 0.000 0.277 171 C C 2.495 177.338 174.990 -0.246 0.000 1.241 171 C CA 1.188 60.020 59.018 -0.310 0.000 1.721 171 C CB -1.179 26.176 27.740 -0.641 0.000 2.043 171 C HN 0.637 nan 8.230 nan 0.000 0.472 172 Y N 1.377 121.639 120.300 -0.064 0.000 2.145 172 Y HA -0.075 4.475 4.550 -0.000 0.000 0.286 172 Y C 0.062 175.930 175.900 -0.054 0.000 1.145 172 Y CA 1.892 59.973 58.100 -0.032 0.000 1.148 172 Y CB -1.991 36.455 38.460 -0.024 0.000 0.981 172 Y HN 0.295 nan 8.280 nan 0.000 0.507 173 P HA -0.227 nan 4.420 nan 0.000 0.215 173 P C 1.451 178.800 177.300 0.081 0.000 1.157 173 P CA 2.436 65.559 63.100 0.039 0.000 0.868 173 P CB -0.165 31.546 31.700 0.018 0.000 0.788 174 A N -0.072 122.773 122.820 0.041 0.000 1.908 174 A HA -0.169 4.151 4.320 0.000 0.000 0.218 174 A C 2.330 179.924 177.584 0.016 0.000 1.181 174 A CA 2.295 54.358 52.037 0.043 0.000 0.627 174 A CB -1.660 17.316 19.000 -0.040 0.000 0.818 174 A HN 0.201 nan 8.150 nan 0.000 0.445 175 A N -0.660 122.117 122.820 -0.072 0.000 1.902 175 A HA -0.138 4.182 4.320 0.000 0.000 0.217 175 A C 2.190 179.745 177.584 -0.048 0.000 1.181 175 A CA 1.420 53.400 52.037 -0.095 0.000 0.623 175 A CB -0.417 18.484 19.000 -0.166 0.000 0.818 175 A HN 0.384 nan 8.150 nan 0.000 0.443 176 R N -1.537 118.963 120.500 -0.001 0.000 2.115 176 R HA -0.130 4.210 4.340 0.000 0.000 0.230 176 R C 1.981 178.299 176.300 0.030 0.000 1.111 176 R CA 1.562 57.666 56.100 0.007 0.000 0.976 176 R CB -1.104 29.212 30.300 0.027 0.000 0.870 176 R HN 0.766 nan 8.270 nan 0.000 0.445 177 Y N 1.574 121.850 120.300 -0.040 0.000 2.181 177 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 177 Y C 2.030 177.885 175.900 -0.074 0.000 1.146 177 Y CA 1.316 59.387 58.100 -0.048 0.000 1.164 177 Y CB -0.515 37.911 38.460 -0.056 0.000 0.982 177 Y HN -0.085 nan 8.280 nan 0.000 0.515 178 L N -0.441 120.572 121.223 -0.351 0.000 2.131 178 L HA -0.216 4.124 4.340 0.000 0.000 0.210 178 L C 2.027 178.726 176.870 -0.286 0.000 1.092 178 L CA 0.914 55.505 54.840 -0.414 0.000 0.759 178 L CB -0.461 41.456 42.059 -0.236 0.000 0.903 178 L HN 0.285 nan 8.230 nan 0.000 0.435 179 M N -0.633 118.858 119.600 -0.182 0.000 2.618 179 M HA 0.138 4.618 4.480 0.000 0.000 0.240 179 M C 1.575 177.803 176.300 -0.120 0.000 1.123 179 M CA 0.821 56.045 55.300 -0.127 0.000 1.060 179 M CB -0.892 31.657 32.600 -0.085 0.000 1.535 179 M HN 0.398 nan 8.290 nan 0.000 0.507 180 G N 0.644 109.354 108.800 -0.151 0.000 2.162 180 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 180 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 180 G C 0.724 175.603 174.900 -0.036 0.000 0.976 180 G CA 0.717 45.755 45.100 -0.104 0.000 0.655 180 G HN 0.573 nan 8.290 nan 0.000 0.533 181 S N -1.417 114.272 115.700 -0.019 0.000 2.568 181 S HA 0.709 5.179 4.470 0.000 0.000 0.232 181 S C 0.316 174.945 174.600 0.049 0.000 0.975 181 S CA 0.582 58.785 58.200 0.006 0.000 0.949 181 S CB 0.443 63.631 63.200 -0.020 0.000 0.829 181 S HN 0.826 nan 8.310 nan 0.000 0.479 182 M N 2.299 121.958 119.600 0.097 0.000 2.413 182 M HA 0.359 4.839 4.480 0.000 0.000 0.287 182 M C -1.001 175.420 176.300 0.200 0.000 1.186 182 M CA -0.250 55.137 55.300 0.145 0.000 0.927 182 M CB 2.208 34.910 32.600 0.170 0.000 1.715 182 M HN 0.275 nan 8.290 nan 0.000 0.478 183 T N 0.640 115.277 114.554 0.138 0.000 2.882 183 T HA 0.494 4.844 4.350 0.000 0.000 0.287 183 T C -2.138 172.558 174.700 -0.006 0.000 1.014 183 T CA -1.360 60.801 62.100 0.102 0.000 1.049 183 T CB 0.729 69.624 68.868 0.044 0.000 1.001 183 T HN 0.536 nan 8.240 nan 0.000 0.525 184 P HA -0.084 nan 4.420 nan 0.000 0.219 184 P C 1.239 178.412 177.300 -0.212 0.000 1.150 184 P CA 1.052 63.899 63.100 -0.421 0.000 0.814 184 P CB 0.119 31.476 31.700 -0.572 0.000 0.787 185 Q N 0.436 120.121 119.800 -0.192 0.000 2.084 185 Q HA -0.085 4.256 4.340 0.000 0.000 0.202 185 Q C 2.476 178.468 176.000 -0.014 0.000 0.978 185 Q CA 2.160 57.901 55.803 -0.102 0.000 0.844 185 Q CB -1.359 27.387 28.738 0.013 0.000 0.898 185 Q HN 0.216 nan 8.270 nan 0.000 0.426 186 A N 0.046 122.855 122.820 -0.018 0.000 1.933 186 A HA -0.133 4.187 4.320 0.000 0.000 0.218 186 A C 2.325 179.927 177.584 0.029 0.000 1.175 186 A CA 1.389 53.401 52.037 -0.042 0.000 0.628 186 A CB -0.756 18.263 19.000 0.032 0.000 0.814 186 A HN 0.226 nan 8.150 nan 0.000 0.444 187 V N 0.155 120.144 119.914 0.125 0.000 2.343 187 V HA -0.254 3.866 4.120 0.000 0.000 0.247 187 V C 2.507 178.687 176.094 0.142 0.000 1.051 187 V CA 1.940 64.383 62.300 0.238 0.000 1.036 187 V CB -0.728 31.217 31.823 0.202 0.000 0.654 187 V HN 0.576 nan 8.190 nan 0.000 0.451 188 L N -0.104 121.124 121.223 0.009 0.000 2.201 188 L HA -0.105 4.235 4.340 0.000 0.000 0.212 188 L C 2.639 179.497 176.870 -0.019 0.000 1.105 188 L CA 1.156 55.953 54.840 -0.073 0.000 0.775 188 L CB -0.691 41.307 42.059 -0.103 0.000 0.913 188 L HN 0.370 nan 8.230 nan 0.000 0.440 189 A N -0.066 122.723 122.820 -0.053 0.000 1.898 189 A HA -0.175 4.145 4.320 0.000 0.000 0.216 189 A C 1.958 179.461 177.584 -0.134 0.000 1.181 189 A CA 1.258 53.215 52.037 -0.132 0.000 0.620 189 A CB -0.606 18.238 19.000 -0.259 0.000 0.819 189 A HN 0.268 nan 8.150 nan 0.000 0.442 190 F N -0.085 119.878 119.950 0.023 0.000 2.134 190 F HA -0.129 4.398 4.527 0.001 0.000 0.299 190 F C 2.472 178.278 175.800 0.010 0.000 1.097 190 F CA 1.293 59.309 58.000 0.027 0.000 1.264 190 F CB -0.819 38.205 39.000 0.040 0.000 1.001 190 F HN 0.020 nan 8.300 nan 0.000 0.479 191 V N -0.024 119.986 119.914 0.160 0.000 2.343 191 V HA -0.313 3.807 4.120 0.000 0.000 0.247 191 V C 2.567 178.683 176.094 0.037 0.000 1.051 191 V CA 1.782 64.115 62.300 0.056 0.000 1.036 191 V CB -1.372 30.422 31.823 -0.049 0.000 0.654 191 V HN 0.362 nan 8.190 nan 0.000 0.451 192 A N -0.721 122.114 122.820 0.025 0.000 2.070 192 A HA -0.068 4.252 4.320 0.000 0.000 0.220 192 A C 2.038 179.641 177.584 0.033 0.000 1.159 192 A CA 1.376 53.426 52.037 0.022 0.000 0.656 192 A CB -0.401 18.606 19.000 0.012 0.000 0.800 192 A HN 0.554 nan 8.150 nan 0.000 0.453 193 L N -0.428 120.829 121.223 0.057 0.000 2.607 193 L HA 0.252 4.592 4.340 0.000 0.000 0.228 193 L C 0.024 176.940 176.870 0.077 0.000 1.123 193 L CA -0.377 54.504 54.840 0.069 0.000 0.890 193 L CB -0.106 42.012 42.059 0.098 0.000 1.103 193 L HN 0.244 nan 8.230 nan 0.000 0.468 194 I N 2.731 123.346 120.570 0.074 0.000 2.668 194 I HA -0.000 4.170 4.170 0.000 0.000 0.285 194 I C -1.656 174.487 176.117 0.043 0.000 1.168 194 I CA -1.441 59.896 61.300 0.061 0.000 1.424 194 I CB 0.272 38.304 38.000 0.054 0.000 1.377 194 I HN -0.114 nan 8.210 nan 0.000 0.560 195 P HA 0.159 nan 4.420 nan 0.000 0.271 195 P C -2.504 174.811 177.300 0.025 0.000 1.218 195 P CA -1.416 61.698 63.100 0.023 0.000 0.780 195 P CB -0.371 31.334 31.700 0.007 0.000 0.901 196 P HA -0.010 nan 4.420 nan 0.000 0.263 196 P C -0.177 177.140 177.300 0.029 0.000 1.175 196 P CA 0.702 63.816 63.100 0.024 0.000 0.761 196 P CB -0.238 31.475 31.700 0.021 0.000 0.794 197 T N 4.700 119.270 114.554 0.025 0.000 2.738 197 T HA 0.178 4.529 4.350 0.000 0.000 0.293 197 T C 0.647 175.368 174.700 0.036 0.000 0.913 197 T CA -0.218 61.897 62.100 0.026 0.000 1.103 197 T CB -0.469 68.393 68.868 -0.011 0.000 0.880 197 T HN 0.180 nan 8.240 nan 0.000 0.526 198 L N 5.724 126.984 121.223 0.061 0.000 2.483 198 L HA 0.212 4.552 4.340 0.000 0.000 0.276 198 L C -1.748 175.179 176.870 0.095 0.000 1.213 198 L CA -1.914 52.976 54.840 0.084 0.000 0.843 198 L CB -0.158 41.969 42.059 0.113 0.000 1.107 198 L HN 0.330 nan 8.230 nan 0.000 0.487 199 P HA 0.013 nan 4.420 nan 0.000 0.268 199 P C 0.495 177.901 177.300 0.176 0.000 1.208 199 P CA 0.399 63.575 63.100 0.126 0.000 0.777 199 P CB 0.480 32.254 31.700 0.123 0.000 0.875 200 G N 0.859 109.807 108.800 0.246 0.000 2.221 200 G HA2 -0.224 3.736 3.960 0.000 0.000 0.265 200 G HA3 -0.224 3.736 3.960 0.000 0.000 0.265 200 G C 0.052 175.149 174.900 0.329 0.000 1.041 200 G CA 0.077 45.352 45.100 0.291 0.000 0.807 200 G HN 0.576 nan 8.290 nan 0.000 0.502 201 T N 1.812 116.543 114.554 0.295 0.000 2.863 201 T HA 0.308 4.658 4.350 0.000 0.000 0.299 201 T C 0.361 175.247 174.700 0.311 0.000 0.973 201 T CA -0.342 61.923 62.100 0.276 0.000 0.994 201 T CB 0.165 69.068 68.868 0.059 0.000 0.961 201 T HN 0.369 nan 8.240 nan 0.000 0.552 202 N N 4.164 123.128 118.700 0.439 0.000 2.414 202 N HA 0.359 5.099 4.740 0.000 0.000 0.256 202 N C -0.515 175.268 175.510 0.455 0.000 1.029 202 N CA -0.253 53.083 53.050 0.476 0.000 0.948 202 N CB 1.579 40.338 38.487 0.454 0.000 1.102 202 N HN 0.513 nan 8.380 nan 0.000 0.496 203 I N 1.872 122.646 120.570 0.339 0.000 2.406 203 I HA 0.286 4.456 4.170 0.000 0.000 0.290 203 I C -0.235 176.066 176.117 0.308 0.000 0.999 203 I CA -1.029 60.435 61.300 0.273 0.000 1.124 203 I CB 1.997 40.037 38.000 0.066 0.000 1.289 203 I HN -0.011 nan 8.210 nan 0.000 0.441 204 V N 7.267 127.359 119.914 0.297 0.000 2.347 204 V HA 0.423 4.544 4.120 0.000 0.000 0.280 204 V C 0.176 176.394 176.094 0.207 0.000 1.021 204 V CA -0.446 62.011 62.300 0.263 0.000 0.847 204 V CB 1.314 33.264 31.823 0.211 0.000 0.990 204 V HN 0.494 nan 8.190 nan 0.000 0.444 205 L N 3.593 124.923 121.223 0.178 0.000 2.358 205 L HA 0.843 5.183 4.340 0.000 0.000 0.268 205 L C 0.805 177.774 176.870 0.165 0.000 1.032 205 L CA -0.499 54.424 54.840 0.138 0.000 0.805 205 L CB 1.603 43.745 42.059 0.139 0.000 1.253 205 L HN 0.705 nan 8.230 nan 0.000 0.452 206 G N 0.005 108.905 108.800 0.167 0.000 2.420 206 G HA2 0.684 4.644 3.960 0.000 0.000 0.331 206 G HA3 0.684 4.644 3.960 0.000 0.000 0.331 206 G C -1.294 173.710 174.900 0.173 0.000 1.168 206 G CA -0.436 44.847 45.100 0.305 0.000 0.936 206 G HN 0.718 nan 8.290 nan 0.000 0.479 207 A N 0.573 123.499 122.820 0.177 0.000 2.342 207 A HA 0.838 5.158 4.320 0.000 0.000 0.323 207 A C -1.162 176.482 177.584 0.101 0.000 1.125 207 A CA -0.611 51.486 52.037 0.100 0.000 0.785 207 A CB 1.652 20.688 19.000 0.061 0.000 1.221 207 A HN 1.477 nan 8.150 nan 0.000 0.463 208 L N 3.355 124.612 121.223 0.058 0.000 2.905 208 L HA 0.446 4.787 4.340 0.000 0.000 0.260 208 L C -2.820 174.079 176.870 0.048 0.000 0.933 208 L CA -0.702 54.157 54.840 0.031 0.000 1.034 208 L CB 1.656 43.677 42.059 -0.063 0.000 1.550 208 L HN 0.484 nan 8.230 nan 0.000 0.480 209 P HA 0.030 nan 4.420 nan 0.000 0.263 209 P C 0.548 177.900 177.300 0.087 0.000 1.175 209 P CA 0.282 63.416 63.100 0.057 0.000 0.761 209 P CB 0.652 32.377 31.700 0.042 0.000 0.794 210 E N 2.240 122.489 120.200 0.081 0.000 2.097 210 E HA -0.303 4.047 4.350 0.000 0.000 0.196 210 E C 1.061 177.705 176.600 0.074 0.000 1.000 210 E CA 1.998 58.448 56.400 0.082 0.000 0.804 210 E CB -0.053 29.667 29.700 0.034 0.000 0.740 210 E HN 0.595 nan 8.360 nan 0.000 0.454 211 D N -0.241 120.190 120.400 0.053 0.000 2.117 211 D HA -0.220 4.420 4.640 0.000 0.000 0.197 211 D C 2.042 178.377 176.300 0.057 0.000 0.987 211 D CA 0.840 54.865 54.000 0.043 0.000 0.829 211 D CB -0.368 40.450 40.800 0.030 0.000 0.961 211 D HN -0.021 nan 8.370 nan 0.000 0.460 212 R N -0.306 120.232 120.500 0.065 0.000 2.090 212 R HA -0.079 4.262 4.340 0.000 0.000 0.228 212 R C 2.200 178.559 176.300 0.098 0.000 1.110 212 R CA 1.284 57.421 56.100 0.061 0.000 0.973 212 R CB -0.902 29.425 30.300 0.044 0.000 0.869 212 R HN 0.557 nan 8.270 nan 0.000 0.440 213 H N -0.384 118.685 119.070 -0.002 0.000 2.293 213 H HA -0.015 4.541 4.556 -0.001 0.000 0.300 213 H C 2.180 177.500 175.328 -0.013 0.000 1.082 213 H CA 1.721 57.758 56.048 -0.018 0.000 1.308 213 H CB 0.067 29.810 29.762 -0.032 0.000 1.375 213 H HN 0.076 nan 8.280 nan 0.000 0.495 214 I N 0.575 121.213 120.570 0.114 0.000 2.163 214 I HA -0.285 3.885 4.170 0.000 0.000 0.243 214 I C 1.972 178.118 176.117 0.048 0.000 1.085 214 I CA 1.519 62.834 61.300 0.026 0.000 1.347 214 I CB -0.249 37.754 38.000 0.005 0.000 1.044 214 I HN 0.364 nan 8.210 nan 0.000 0.408 215 D N 0.387 120.820 120.400 0.056 0.000 2.116 215 D HA -0.218 4.422 4.640 0.000 0.000 0.193 215 D C 2.271 178.600 176.300 0.049 0.000 0.998 215 D CA 1.183 55.209 54.000 0.044 0.000 0.836 215 D CB -0.157 40.666 40.800 0.039 0.000 0.951 215 D HN 0.128 nan 8.370 nan 0.000 0.449 216 R N -0.112 120.429 120.500 0.068 0.000 2.081 216 R HA -0.055 4.285 4.340 0.000 0.000 0.235 216 R C 2.262 178.603 176.300 0.068 0.000 1.131 216 R CA 0.852 56.990 56.100 0.063 0.000 0.960 216 R CB -0.246 30.093 30.300 0.065 0.000 0.856 216 R HN 0.219 nan 8.270 nan 0.000 0.436 217 L N 0.006 121.282 121.223 0.088 0.000 2.217 217 L HA -0.024 4.316 4.340 0.000 0.000 0.211 217 L C 2.201 179.094 176.870 0.037 0.000 1.107 217 L CA 0.731 55.612 54.840 0.070 0.000 0.783 217 L CB -0.370 41.730 42.059 0.069 0.000 0.919 217 L HN 0.267 nan 8.230 nan 0.000 0.442 218 A N -0.257 122.581 122.820 0.030 0.000 2.292 218 A HA -0.073 4.247 4.320 0.000 0.000 0.209 218 A C 0.671 178.262 177.584 0.012 0.000 1.209 218 A CA 1.211 53.258 52.037 0.018 0.000 0.746 218 A CB -0.358 18.652 19.000 0.017 0.000 0.764 218 A HN 0.452 nan 8.150 nan 0.000 0.492 227 L N 2.818 124.045 121.223 0.006 0.000 3.472 227 L HA -0.145 4.195 4.340 0.000 0.000 0.596 227 L C -1.129 175.784 176.870 0.071 0.000 1.310 227 L CA 0.919 55.779 54.840 0.032 0.000 0.966 227 L CB -0.953 41.114 42.059 0.013 0.000 1.626 227 L HN 0.317 nan 8.230 nan 0.000 0.865 228 D N 2.074 122.549 120.400 0.125 0.000 2.441 228 D HA 0.255 4.895 4.640 0.000 0.000 0.221 228 D C 1.405 177.761 176.300 0.093 0.000 1.156 228 D CA -0.400 53.681 54.000 0.136 0.000 0.896 228 D CB 0.537 41.461 40.800 0.207 0.000 1.028 228 D HN 0.565 nan 8.370 nan 0.000 0.509 229 L N 2.836 124.088 121.223 0.049 0.000 2.141 229 L HA -0.100 4.241 4.340 0.000 0.000 0.209 229 L C 2.390 179.261 176.870 0.001 0.000 1.094 229 L CA 0.940 55.787 54.840 0.011 0.000 0.763 229 L CB -0.232 41.828 42.059 0.001 0.000 0.908 229 L HN 0.396 nan 8.230 nan 0.000 0.437 230 A N -0.202 122.624 122.820 0.010 0.000 1.898 230 A HA -0.245 4.075 4.320 0.000 0.000 0.216 230 A C 2.233 179.813 177.584 -0.008 0.000 1.181 230 A CA 1.801 53.833 52.037 -0.010 0.000 0.620 230 A CB -0.402 18.589 19.000 -0.015 0.000 0.819 230 A HN 0.348 nan 8.150 nan 0.000 0.442 231 M N -0.636 118.982 119.600 0.029 0.000 2.175 231 M HA -0.011 4.469 4.480 0.000 0.000 0.264 231 M C 1.812 178.149 176.300 0.062 0.000 1.063 231 M CA 1.492 56.823 55.300 0.053 0.000 1.119 231 M CB -0.633 32.032 32.600 0.108 0.000 1.377 231 M HN 0.325 nan 8.290 nan 0.000 0.415 232 L N 0.476 121.725 121.223 0.044 0.000 2.046 232 L HA -0.007 4.333 4.340 0.000 0.000 0.208 232 L C 2.273 179.081 176.870 -0.103 0.000 1.077 232 L CA 2.247 57.044 54.840 -0.072 0.000 0.747 232 L CB -1.230 40.733 42.059 -0.161 0.000 0.896 232 L HN 0.332 nan 8.230 nan 0.000 0.432 233 A N -0.543 122.237 122.820 -0.067 0.000 1.898 233 A HA -0.037 4.283 4.320 0.000 0.000 0.216 233 A C 2.447 179.998 177.584 -0.055 0.000 1.181 233 A CA 1.638 53.639 52.037 -0.059 0.000 0.620 233 A CB -1.122 17.849 19.000 -0.048 0.000 0.819 233 A HN 0.579 nan 8.150 nan 0.000 0.442 234 A N -0.386 122.400 122.820 -0.056 0.000 1.902 234 A HA -0.073 4.247 4.320 0.000 0.000 0.217 234 A C 2.090 179.626 177.584 -0.080 0.000 1.181 234 A CA 1.697 53.691 52.037 -0.073 0.000 0.623 234 A CB -0.545 18.408 19.000 -0.079 0.000 0.818 234 A HN 0.543 nan 8.150 nan 0.000 0.443 235 I N -0.374 120.153 120.570 -0.070 0.000 2.315 235 I HA -0.153 4.017 4.170 0.000 0.000 0.248 235 I C 2.408 178.545 176.117 0.034 0.000 1.117 235 I CA 1.254 62.505 61.300 -0.082 0.000 1.404 235 I CB -0.273 37.664 38.000 -0.106 0.000 1.071 235 I HN 0.237 nan 8.210 nan 0.000 0.419 236 R N -0.315 120.192 120.500 0.012 0.000 2.096 236 R HA -0.152 4.188 4.340 0.000 0.000 0.235 236 R C 2.478 178.808 176.300 0.051 0.000 1.127 236 R CA 1.487 57.623 56.100 0.060 0.000 0.968 236 R CB -0.443 29.876 30.300 0.033 0.000 0.861 236 R HN 0.328 nan 8.270 nan 0.000 0.440 237 R N 0.689 121.187 120.500 -0.004 0.000 2.073 237 R HA -0.109 4.231 4.340 0.000 0.000 0.234 237 R C 2.020 178.291 176.300 -0.048 0.000 1.134 237 R CA 1.390 57.474 56.100 -0.027 0.000 0.952 237 R CB -0.175 30.092 30.300 -0.055 0.000 0.850 237 R HN 0.047 nan 8.270 nan 0.000 0.433 238 V N 0.336 120.196 119.914 -0.090 0.000 2.287 238 V HA -0.263 3.857 4.120 0.000 0.000 0.248 238 V C 1.914 177.881 176.094 -0.212 0.000 1.053 238 V CA 1.796 63.985 62.300 -0.185 0.000 1.027 238 V CB -0.640 31.015 31.823 -0.279 0.000 0.646 238 V HN 0.361 nan 8.190 nan 0.000 0.447 239 Y N 1.122 121.377 120.300 -0.075 0.000 2.293 239 Y HA -0.042 4.508 4.550 0.000 0.000 0.291 239 Y C 2.467 178.354 175.900 -0.023 0.000 1.137 239 Y CA 1.346 59.422 58.100 -0.041 0.000 1.202 239 Y CB -0.918 37.531 38.460 -0.018 0.000 0.990 239 Y HN 0.270 nan 8.280 nan 0.000 0.537 240 G N -0.147 108.714 108.800 0.102 0.000 2.404 240 G HA2 -0.205 3.755 3.960 0.000 0.000 0.215 240 G HA3 -0.205 3.755 3.960 0.000 0.000 0.215 240 G C 1.658 176.568 174.900 0.017 0.000 1.174 240 G CA 0.914 46.049 45.100 0.060 0.000 0.780 240 G HN 0.333 nan 8.290 nan 0.000 0.537 241 L N -0.229 120.978 121.223 -0.027 0.000 2.042 241 L HA -0.071 4.269 4.340 0.000 0.000 0.210 241 L C 2.716 179.545 176.870 -0.067 0.000 1.076 241 L CA 0.727 55.532 54.840 -0.058 0.000 0.749 241 L CB -0.528 41.471 42.059 -0.100 0.000 0.893 241 L HN 0.245 nan 8.230 nan 0.000 0.432 242 L N 0.383 121.553 121.223 -0.089 0.000 2.013 242 L HA -0.212 4.128 4.340 0.000 0.000 0.212 242 L C 2.641 179.498 176.870 -0.021 0.000 1.073 242 L CA 2.152 56.940 54.840 -0.088 0.000 0.753 242 L CB -0.748 41.237 42.059 -0.123 0.000 0.890 242 L HN 0.163 nan 8.230 nan 0.000 0.432 243 A N -0.463 122.372 122.820 0.025 0.000 1.902 243 A HA -0.224 4.096 4.320 0.000 0.000 0.217 243 A C 2.076 179.683 177.584 0.037 0.000 1.181 243 A CA 1.889 53.948 52.037 0.037 0.000 0.623 243 A CB -0.840 18.195 19.000 0.058 0.000 0.818 243 A HN 0.631 nan 8.150 nan 0.000 0.443 244 N N -0.203 118.521 118.700 0.040 0.000 2.166 244 N HA -0.096 4.644 4.740 0.000 0.000 0.186 244 N C 1.679 177.251 175.510 0.104 0.000 1.019 244 N CA 1.842 54.933 53.050 0.068 0.000 0.856 244 N CB -0.805 37.715 38.487 0.055 0.000 0.993 244 N HN 0.511 nan 8.380 nan 0.000 0.426 245 T N 0.768 115.351 114.554 0.048 0.000 2.777 245 T HA -0.028 4.322 4.350 0.000 0.000 0.266 245 T C 2.175 176.969 174.700 0.155 0.000 1.040 245 T CA 0.737 62.879 62.100 0.070 0.000 1.141 245 T CB -0.255 68.545 68.868 -0.112 0.000 0.868 245 T HN -0.027 nan 8.240 nan 0.000 0.444 246 V N 1.582 121.539 119.914 0.072 0.000 2.295 246 V HA -0.149 3.972 4.120 0.000 0.000 0.246 246 V C 2.668 178.814 176.094 0.087 0.000 1.049 246 V CA 1.605 63.938 62.300 0.056 0.000 1.024 246 V CB -0.555 31.263 31.823 -0.009 0.000 0.648 246 V HN 0.224 nan 8.190 nan 0.000 0.447 247 R N -0.299 120.256 120.500 0.092 0.000 2.073 247 R HA -0.206 4.134 4.340 0.000 0.000 0.234 247 R C 2.219 178.603 176.300 0.140 0.000 1.134 247 R CA 2.002 58.157 56.100 0.091 0.000 0.952 247 R CB -1.159 29.192 30.300 0.084 0.000 0.850 247 R HN 0.603 nan 8.270 nan 0.000 0.433 248 Y N 0.480 120.828 120.300 0.081 0.000 2.081 248 Y HA -0.229 4.321 4.550 0.000 0.000 0.280 248 Y C 1.780 177.749 175.900 0.116 0.000 1.163 248 Y CA 2.231 60.399 58.100 0.113 0.000 1.135 248 Y CB -0.331 38.235 38.460 0.177 0.000 0.970 248 Y HN 0.079 nan 8.280 nan 0.000 0.498 249 L N -0.067 121.291 121.223 0.226 0.000 2.093 249 L HA -0.240 4.100 4.340 0.000 0.000 0.208 249 L C 2.441 179.320 176.870 0.015 0.000 1.085 249 L CA 1.577 56.487 54.840 0.117 0.000 0.755 249 L CB -0.608 41.584 42.059 0.221 0.000 0.904 249 L HN 0.311 nan 8.230 nan 0.000 0.435 250 Q N -1.168 118.647 119.800 0.026 0.000 2.369 250 Q HA -0.102 4.238 4.340 0.000 0.000 0.206 250 Q C 1.873 177.863 176.000 -0.017 0.000 0.963 250 Q CA 0.831 56.637 55.803 0.005 0.000 0.894 250 Q CB -0.009 28.736 28.738 0.010 0.000 0.965 250 Q HN 0.545 nan 8.270 nan 0.000 0.475 251 C N -0.012 119.263 119.300 -0.043 0.000 2.625 251 C HA 0.306 4.767 4.460 0.000 0.000 0.285 251 C C 1.436 176.359 174.990 -0.111 0.000 1.279 251 C CA 0.298 59.280 59.018 -0.061 0.000 1.698 251 C CB -0.832 26.880 27.740 -0.046 0.000 1.821 251 C HN 0.756 nan 8.230 nan 0.000 0.600 252 G N 0.664 109.387 108.800 -0.128 0.000 2.132 252 G HA2 -0.101 3.859 3.960 0.000 0.000 0.234 252 G HA3 -0.101 3.859 3.960 0.000 0.000 0.234 252 G C 0.344 175.098 174.900 -0.243 0.000 0.989 252 G CA -0.055 44.962 45.100 -0.139 0.000 0.676 252 G HN 0.804 nan 8.290 nan 0.000 0.522 253 G N -0.098 108.411 108.800 -0.485 0.000 2.380 253 G HA2 0.496 4.456 3.960 0.000 0.000 0.242 253 G HA3 0.496 4.456 3.960 0.000 0.000 0.242 253 G C 0.289 174.975 174.900 -0.356 0.000 1.298 253 G CA 1.017 45.572 45.100 -0.907 0.000 0.878 253 G HN 1.366 nan 8.290 nan 0.000 0.542 254 S N 3.239 118.853 115.700 -0.142 0.000 2.669 254 S HA 0.276 4.746 4.470 0.000 0.000 0.315 254 S C 1.096 175.708 174.600 0.020 0.000 1.106 254 S CA -0.894 57.278 58.200 -0.048 0.000 1.107 254 S CB 0.176 63.302 63.200 -0.123 0.000 0.990 254 S HN 0.761 nan 8.310 nan 0.000 0.471 255 W N 6.082 127.330 121.300 -0.088 0.000 2.342 255 W HA -0.160 4.500 4.660 0.001 0.000 0.297 255 W C 1.027 177.498 176.519 -0.080 0.000 1.213 255 W CA 0.749 57.913 57.345 -0.301 0.000 1.251 255 W CB -0.608 28.160 29.460 -1.154 0.000 1.136 255 W HN 0.653 nan 8.180 nan 0.000 0.526 256 R N 0.912 120.723 120.500 -1.147 0.000 2.092 256 R HA -0.162 4.178 4.340 0.000 0.000 0.231 256 R C 2.408 178.497 176.300 -0.352 0.000 1.119 256 R CA 2.027 57.497 56.100 -1.050 0.000 0.970 256 R CB -0.536 29.096 30.300 -1.113 0.000 0.864 256 R HN 0.328 nan 8.270 nan 0.000 0.440 257 E N 0.523 120.580 120.200 -0.238 0.000 2.106 257 E HA -0.166 4.184 4.350 0.000 0.000 0.192 257 E C 0.524 177.119 176.600 -0.007 0.000 0.984 257 E CA 1.258 57.598 56.400 -0.100 0.000 0.806 257 E CB 0.233 29.877 29.700 -0.093 0.000 0.750 257 E HN 0.241 nan 8.360 nan 0.000 0.458 258 D N -0.354 120.079 120.400 0.055 0.000 2.349 258 D HA -0.062 4.578 4.640 0.000 0.000 0.214 258 D C 1.090 177.481 176.300 0.151 0.000 1.063 258 D CA -0.183 53.870 54.000 0.088 0.000 0.847 258 D CB -0.433 40.440 40.800 0.121 0.000 0.933 258 D HN 0.375 nan 8.370 nan 0.000 0.513 259 W N 2.164 123.482 121.300 0.031 0.000 2.305 259 W HA -0.218 4.442 4.660 -0.000 0.000 0.308 259 W C 1.748 178.312 176.519 0.075 0.000 1.226 259 W CA 1.847 59.259 57.345 0.111 0.000 1.253 259 W CB -0.216 29.338 29.460 0.157 0.000 1.146 259 W HN 0.067 nan 8.180 nan 0.000 0.507 260 G N 0.132 108.987 108.800 0.091 0.000 2.498 260 G HA2 -0.282 3.679 3.960 0.000 0.000 0.219 260 G HA3 -0.282 3.679 3.960 0.000 0.000 0.219 260 G C 1.334 176.202 174.900 -0.054 0.000 1.119 260 G CA 0.595 45.693 45.100 -0.003 0.000 0.766 260 G HN 0.455 nan 8.290 nan 0.000 0.552 261 Q N -0.502 119.270 119.800 -0.046 0.000 2.472 261 Q HA 0.222 4.562 4.340 0.000 0.000 0.208 261 Q C 0.431 176.446 176.000 0.026 0.000 0.958 261 Q CA -0.128 55.668 55.803 -0.011 0.000 0.932 261 Q CB 0.131 28.818 28.738 -0.084 0.000 1.007 261 Q HN 0.388 nan 8.270 nan 0.000 0.508 262 L N 0.652 121.802 121.223 -0.122 0.000 2.349 262 L HA 0.285 4.625 4.340 0.000 0.000 0.275 262 L C 0.072 176.848 176.870 -0.157 0.000 1.115 262 L CA -0.239 54.499 54.840 -0.170 0.000 0.820 262 L CB 1.219 43.018 42.059 -0.433 0.000 1.135 262 L HN -0.088 nan 8.230 nan 0.000 0.445 263 S N 1.303 116.939 115.700 -0.107 0.000 2.608 263 S HA 0.730 5.200 4.470 0.000 0.000 0.285 263 S C -0.720 173.833 174.600 -0.078 0.000 1.108 263 S CA 0.123 58.270 58.200 -0.089 0.000 0.858 263 S CB 1.461 64.624 63.200 -0.062 0.000 1.077 263 S HN 1.174 nan 8.310 nan 0.000 0.450 275 Q N 0.054 119.882 119.800 0.046 0.000 2.295 275 Q HA 0.411 4.752 4.340 0.000 0.000 0.259 275 Q C 0.239 176.259 176.000 0.033 0.000 0.966 275 Q CA -0.367 55.460 55.803 0.040 0.000 0.763 275 Q CB 1.992 30.753 28.738 0.039 0.000 1.283 275 Q HN 0.526 nan 8.270 nan 0.000 0.445 276 S N 1.050 116.761 115.700 0.018 0.000 2.496 276 S HA -0.061 4.409 4.470 0.000 0.000 0.224 276 S C 0.894 175.468 174.600 -0.042 0.000 0.996 276 S CA 0.956 59.151 58.200 -0.009 0.000 0.927 276 S CB -0.014 63.168 63.200 -0.029 0.000 0.774 276 S HN 0.731 nan 8.310 nan 0.000 0.524 277 N N 0.915 119.590 118.700 -0.042 0.000 2.232 277 N HA 0.470 5.210 4.740 0.000 0.000 0.240 277 N C -0.399 175.109 175.510 -0.003 0.000 1.307 277 N CA 0.087 53.105 53.050 -0.053 0.000 0.859 277 N CB 0.417 38.818 38.487 -0.143 0.000 1.260 277 N HN 0.437 nan 8.380 nan 0.000 0.501 278 A N -0.664 122.165 122.820 0.015 0.000 2.569 278 A HA 0.931 5.251 4.320 0.000 0.000 0.290 278 A C 0.382 177.984 177.584 0.031 0.000 1.136 278 A CA -0.251 51.801 52.037 0.026 0.000 0.710 278 A CB 0.937 19.956 19.000 0.032 0.000 1.303 278 A HN 0.992 nan 8.150 nan 0.000 0.413 279 G N -0.143 108.676 108.800 0.032 0.000 2.757 279 G HA2 0.146 4.106 3.960 0.000 0.000 0.638 279 G HA3 0.146 4.106 3.960 0.000 0.000 0.638 279 G C -2.619 172.303 174.900 0.038 0.000 1.344 279 G CA -0.222 44.899 45.100 0.036 0.000 0.855 279 G HN 1.061 nan 8.290 nan 0.000 0.537 280 P HA 0.446 nan 4.420 nan 0.000 0.282 280 P C -0.137 177.201 177.300 0.062 0.000 1.287 280 P CA -0.764 62.364 63.100 0.045 0.000 0.792 280 P CB 0.652 32.380 31.700 0.046 0.000 1.163 281 R N 0.865 121.401 120.500 0.061 0.000 2.370 281 R HA 0.259 4.599 4.340 0.000 0.000 0.309 281 R C -1.946 174.444 176.300 0.151 0.000 1.059 281 R CA -1.128 55.026 56.100 0.090 0.000 0.981 281 R CB -0.638 29.684 30.300 0.037 0.000 0.972 281 R HN 0.342 nan 8.270 nan 0.000 0.437 282 P HA -0.000 nan 4.420 nan 0.000 0.274 282 P C -0.983 176.502 177.300 0.307 0.000 1.237 282 P CA -0.243 62.995 63.100 0.230 0.000 0.793 282 P CB 0.497 32.325 31.700 0.213 0.000 0.977 283 H N 2.110 121.261 119.070 0.135 0.000 2.707 283 H HA 0.088 4.644 4.556 0.000 0.000 0.359 283 H C 1.250 176.609 175.328 0.053 0.000 1.113 283 H CA 0.077 56.193 56.048 0.115 0.000 1.422 283 H CB 0.753 30.549 29.762 0.055 0.000 1.443 283 H HN 0.435 nan 8.280 nan 0.000 0.591 284 I N 3.305 123.875 120.570 -0.000 0.000 2.423 284 I HA -0.188 3.982 4.170 0.000 0.000 0.254 284 I C 2.017 178.205 176.117 0.119 0.000 1.151 284 I CA 1.612 62.859 61.300 -0.089 0.000 1.421 284 I CB -0.385 37.555 38.000 -0.100 0.000 1.079 284 I HN 0.782 nan 8.210 nan 0.000 0.431 285 G N -0.236 108.811 108.800 0.412 0.000 2.535 285 G HA2 -0.194 3.767 3.960 0.000 0.000 0.218 285 G HA3 -0.194 3.767 3.960 0.000 0.000 0.218 285 G C 0.903 175.826 174.900 0.038 0.000 1.122 285 G CA 0.696 45.886 45.100 0.151 0.000 0.769 285 G HN 0.419 nan 8.290 nan 0.000 0.549 286 D N 0.087 120.528 120.400 0.069 0.000 2.424 286 D HA 0.120 4.760 4.640 0.000 0.000 0.220 286 D C 1.188 177.490 176.300 0.003 0.000 1.150 286 D CA 0.271 54.283 54.000 0.020 0.000 0.831 286 D CB 0.634 41.458 40.800 0.039 0.000 0.981 286 D HN 0.405 nan 8.370 nan 0.000 0.500 287 T N -3.244 111.301 114.554 -0.015 0.000 2.905 287 T HA 0.420 4.770 4.350 0.000 0.000 0.283 287 T C 1.420 176.059 174.700 -0.102 0.000 1.031 287 T CA -0.693 61.369 62.100 -0.064 0.000 1.002 287 T CB 1.187 69.998 68.868 -0.095 0.000 1.200 287 T HN -0.166 nan 8.240 nan 0.000 0.560 288 L N -0.455 120.633 121.223 -0.225 0.000 2.201 288 L HA 0.063 4.403 4.340 0.000 0.000 0.212 288 L C 2.259 179.058 176.870 -0.118 0.000 1.105 288 L CA 0.984 55.693 54.840 -0.219 0.000 0.775 288 L CB -0.683 41.219 42.059 -0.261 0.000 0.913 288 L HN 0.593 nan 8.230 nan 0.000 0.440 289 F N 0.223 120.226 119.950 0.089 0.000 2.154 289 F HA -0.260 4.267 4.527 0.001 0.000 0.301 289 F C 2.627 178.536 175.800 0.182 0.000 1.087 289 F CA 1.710 59.833 58.000 0.205 0.000 1.274 289 F CB -1.584 37.507 39.000 0.152 0.000 1.009 289 F HN 0.047 nan 8.300 nan 0.000 0.485 290 T N 0.703 115.357 114.554 0.167 0.000 2.822 290 T HA -0.192 4.159 4.350 0.000 0.000 0.270 290 T C 2.065 176.718 174.700 -0.078 0.000 1.064 290 T CA 1.169 63.272 62.100 0.005 0.000 1.131 290 T CB -0.560 68.287 68.868 -0.035 0.000 0.858 290 T HN 0.261 nan 8.240 nan 0.000 0.483 291 L N -0.447 120.640 121.223 -0.226 0.000 2.362 291 L HA 0.079 4.420 4.340 0.000 0.000 0.219 291 L C 1.021 177.536 176.870 -0.590 0.000 1.134 291 L CA 0.821 55.395 54.840 -0.442 0.000 0.807 291 L CB -0.478 41.135 42.059 -0.743 0.000 0.927 291 L HN 0.238 nan 8.230 nan 0.000 0.447 292 F N -0.435 119.555 119.950 0.067 0.000 2.798 292 F HA 0.182 4.709 4.527 0.000 0.000 0.291 292 F C 1.721 177.659 175.800 0.229 0.000 1.174 292 F CA -0.148 57.889 58.000 0.060 0.000 1.392 292 F CB -0.399 38.614 39.000 0.022 0.000 0.966 292 F HN -0.117 nan 8.300 nan 0.000 0.509 293 R N 0.475 121.103 120.500 0.213 0.000 2.317 293 R HA 0.309 4.649 4.340 0.000 0.000 0.208 293 R C 1.083 177.461 176.300 0.130 0.000 0.914 293 R CA 0.038 56.241 56.100 0.171 0.000 1.060 293 R CB -0.008 30.267 30.300 -0.041 0.000 1.015 293 R HN 0.207 nan 8.270 nan 0.000 0.498 294 A N 3.096 125.978 122.820 0.103 0.000 2.587 294 A HA 0.015 4.335 4.320 0.000 0.000 0.233 294 A C -1.254 176.373 177.584 0.071 0.000 1.049 294 A CA -0.844 51.243 52.037 0.083 0.000 0.754 294 A CB 0.092 19.131 19.000 0.065 0.000 0.977 294 A HN 0.036 nan 8.150 nan 0.000 0.509 295 P HA -0.174 nan 4.420 nan 0.000 0.218 295 P C 0.707 178.050 177.300 0.072 0.000 1.148 295 P CA 1.530 64.668 63.100 0.063 0.000 0.822 295 P CB 0.130 31.860 31.700 0.051 0.000 0.784 296 E N 0.048 120.279 120.200 0.051 0.000 2.153 296 E HA -0.103 4.247 4.350 0.000 0.000 0.194 296 E C 1.970 178.605 176.600 0.058 0.000 0.988 296 E CA 0.940 57.367 56.400 0.045 0.000 0.811 296 E CB -0.890 28.800 29.700 -0.017 0.000 0.746 296 E HN 0.318 nan 8.360 nan 0.000 0.466 297 L N -0.082 121.127 121.223 -0.023 0.000 2.567 297 L HA 0.119 4.459 4.340 0.000 0.000 0.225 297 L C -0.121 176.890 176.870 0.235 0.000 1.119 297 L CA -0.361 54.459 54.840 -0.033 0.000 0.871 297 L CB 0.084 41.987 42.059 -0.260 0.000 1.036 297 L HN 0.076 nan 8.230 nan 0.000 0.459 298 L N 0.522 121.822 121.223 0.129 0.000 2.289 298 L HA 0.481 4.822 4.340 0.000 0.000 0.285 298 L C 0.598 177.326 176.870 -0.237 0.000 1.049 298 L CA -0.201 54.625 54.840 -0.023 0.000 0.804 298 L CB 1.125 43.210 42.059 0.043 0.000 1.195 298 L HN -0.067 nan 8.230 nan 0.000 0.428 299 A N 5.348 127.781 122.820 -0.645 0.000 2.280 299 A HA 0.572 4.892 4.320 0.000 0.000 0.268 299 A C -1.539 175.907 177.584 -0.231 0.000 1.111 299 A CA -0.868 50.712 52.037 -0.762 0.000 0.814 299 A CB -0.432 18.037 19.000 -0.886 0.000 1.093 299 A HN 0.726 nan 8.150 nan 0.000 0.498 300 P HA -0.123 nan 4.420 nan 0.000 0.222 300 P C 0.707 177.983 177.300 -0.040 0.000 1.147 300 P CA 1.439 64.519 63.100 -0.034 0.000 0.790 300 P CB -0.050 31.653 31.700 0.004 0.000 0.780 301 N N -1.173 117.487 118.700 -0.067 0.000 2.463 301 N HA 0.028 4.768 4.740 0.000 0.000 0.181 301 N C 1.390 176.884 175.510 -0.027 0.000 1.078 301 N CA 1.248 54.273 53.050 -0.042 0.000 0.902 301 N CB -0.758 37.702 38.487 -0.046 0.000 0.970 301 N HN 0.214 nan 8.380 nan 0.000 0.451 302 G N -0.804 107.973 108.800 -0.038 0.000 2.259 302 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 302 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 302 G C -0.394 174.536 174.900 0.051 0.000 1.001 302 G CA 0.123 45.230 45.100 0.011 0.000 0.627 302 G HN 0.435 nan 8.290 nan 0.000 0.501 303 D N 0.597 121.000 120.400 0.006 0.000 2.383 303 D HA 0.484 5.124 4.640 0.000 0.000 0.248 303 D C 1.027 177.285 176.300 -0.071 0.000 1.170 303 D CA -0.330 53.684 54.000 0.025 0.000 0.977 303 D CB 1.041 41.816 40.800 -0.042 0.000 1.120 303 D HN 0.233 nan 8.370 nan 0.000 0.481 304 L N 1.079 122.251 121.223 -0.084 0.000 2.461 304 L HA 0.021 4.362 4.340 0.000 0.000 0.272 304 L C 0.225 177.024 176.870 -0.119 0.000 1.197 304 L CA -0.203 54.593 54.840 -0.073 0.000 0.836 304 L CB 0.079 42.041 42.059 -0.162 0.000 1.105 304 L HN 0.280 nan 8.230 nan 0.000 0.477 305 Y N 1.838 122.168 120.300 0.050 0.000 2.457 305 Y HA -0.066 4.484 4.550 0.000 0.000 0.341 305 Y C 1.688 177.393 175.900 -0.325 0.000 1.240 305 Y CA 0.115 58.145 58.100 -0.117 0.000 1.437 305 Y CB 0.198 38.576 38.460 -0.137 0.000 1.328 305 Y HN 0.534 nan 8.280 nan 0.000 0.588 306 N N 0.749 119.242 118.700 -0.345 0.000 2.149 306 N HA -0.165 4.575 4.740 0.000 0.000 0.188 306 N C 1.792 176.620 175.510 -1.137 0.000 1.019 306 N CA 1.723 54.252 53.050 -0.869 0.000 0.857 306 N CB -0.252 37.584 38.487 -1.084 0.000 0.997 306 N HN 0.498 nan 8.380 nan 0.000 0.426 307 V N 0.366 119.810 119.914 -0.784 0.000 2.282 307 V HA -0.223 3.897 4.120 0.000 0.000 0.249 307 V C 1.924 177.783 176.094 -0.392 0.000 1.057 307 V CA 1.630 63.606 62.300 -0.539 0.000 1.032 307 V CB -1.104 30.287 31.823 -0.720 0.000 0.645 307 V HN 0.050 nan 8.190 nan 0.000 0.447 308 F N 1.330 121.185 119.950 -0.157 0.000 2.259 308 F HA 0.230 4.757 4.527 0.000 0.000 0.298 308 F C 2.533 178.189 175.800 -0.239 0.000 1.088 308 F CA 0.627 58.525 58.000 -0.169 0.000 1.358 308 F CB -1.247 37.679 39.000 -0.123 0.000 1.040 308 F HN 0.106 nan 8.300 nan 0.000 0.505 309 A N -0.011 122.737 122.820 -0.121 0.000 1.898 309 A HA -0.154 4.166 4.320 0.000 0.000 0.216 309 A C 2.004 179.661 177.584 0.122 0.000 1.181 309 A CA 1.265 53.272 52.037 -0.050 0.000 0.620 309 A CB -1.176 17.789 19.000 -0.058 0.000 0.819 309 A HN 0.456 nan 8.150 nan 0.000 0.442 310 W N -0.315 121.018 121.300 0.054 0.000 2.363 310 W HA -0.024 4.636 4.660 -0.000 0.000 0.296 310 W C 2.705 179.228 176.519 0.006 0.000 1.212 310 W CA 0.743 58.114 57.345 0.042 0.000 1.260 310 W CB -1.181 28.276 29.460 -0.005 0.000 1.131 310 W HN 0.465 nan 8.180 nan 0.000 0.530 311 A N 0.185 123.092 122.820 0.144 0.000 1.969 311 A HA -0.112 4.208 4.320 0.000 0.000 0.218 311 A C 2.141 179.673 177.584 -0.087 0.000 1.169 311 A CA 1.237 53.283 52.037 0.016 0.000 0.635 311 A CB -0.927 18.048 19.000 -0.042 0.000 0.810 311 A HN 0.232 nan 8.150 nan 0.000 0.445 312 L N -0.590 120.519 121.223 -0.191 0.000 2.156 312 L HA -0.135 4.205 4.340 0.000 0.000 0.208 312 L C 1.799 178.677 176.870 0.013 0.000 1.095 312 L CA 1.012 55.648 54.840 -0.340 0.000 0.770 312 L CB -0.614 40.831 42.059 -1.023 0.000 0.914 312 L HN 0.272 nan 8.230 nan 0.000 0.439 313 D N -0.059 120.502 120.400 0.269 0.000 2.144 313 D HA -0.139 4.501 4.640 0.000 0.000 0.199 313 D C 2.337 178.773 176.300 0.226 0.000 0.984 313 D CA 1.071 55.310 54.000 0.399 0.000 0.834 313 D CB -0.080 40.948 40.800 0.381 0.000 0.955 313 D HN 0.107 nan 8.370 nan 0.000 0.465 314 V N 1.074 121.073 119.914 0.141 0.000 2.358 314 V HA -0.188 3.932 4.120 0.000 0.000 0.246 314 V C 2.461 178.594 176.094 0.065 0.000 1.047 314 V CA 0.879 63.229 62.300 0.083 0.000 1.035 314 V CB -0.424 31.429 31.823 0.051 0.000 0.658 314 V HN 0.125 nan 8.190 nan 0.000 0.452 315 L N 1.086 122.329 121.223 0.032 0.000 2.012 315 L HA -0.145 4.195 4.340 0.000 0.000 0.210 315 L C 2.465 179.379 176.870 0.073 0.000 1.073 315 L CA 2.462 57.297 54.840 -0.008 0.000 0.748 315 L CB -0.939 41.044 42.059 -0.127 0.000 0.891 315 L HN 0.227 nan 8.230 nan 0.000 0.431 316 A N -0.569 122.384 122.820 0.222 0.000 1.877 316 A HA -0.273 4.047 4.320 0.000 0.000 0.216 316 A C 2.361 180.058 177.584 0.190 0.000 1.186 316 A CA 2.075 54.310 52.037 0.330 0.000 0.620 316 A CB -0.670 18.624 19.000 0.489 0.000 0.822 316 A HN 0.458 nan 8.150 nan 0.000 0.443 317 K N -0.186 120.302 120.400 0.146 0.000 2.026 317 K HA -0.107 4.213 4.320 0.000 0.000 0.208 317 K C 2.110 178.740 176.600 0.051 0.000 1.048 317 K CA 1.485 57.826 56.287 0.089 0.000 0.929 317 K CB -0.232 32.314 32.500 0.077 0.000 0.713 317 K HN 0.318 nan 8.250 nan 0.000 0.439 318 R N 0.314 120.838 120.500 0.040 0.000 2.075 318 R HA -0.016 4.324 4.340 0.000 0.000 0.232 318 R C 2.354 178.642 176.300 -0.020 0.000 1.126 318 R CA 1.389 57.494 56.100 0.010 0.000 0.963 318 R CB -0.694 29.612 30.300 0.011 0.000 0.858 318 R HN 0.311 nan 8.270 nan 0.000 0.435 319 L N 0.900 122.116 121.223 -0.011 0.000 2.270 319 L HA 0.002 4.342 4.340 0.000 0.000 0.210 319 L C 2.664 179.519 176.870 -0.026 0.000 1.104 319 L CA 0.743 55.561 54.840 -0.038 0.000 0.804 319 L CB -0.454 41.586 42.059 -0.032 0.000 0.937 319 L HN 0.183 nan 8.230 nan 0.000 0.450 320 R N 0.701 121.212 120.500 0.018 0.000 2.127 320 R HA -0.138 4.202 4.340 0.000 0.000 0.238 320 R C 1.999 178.270 176.300 -0.049 0.000 1.134 320 R CA 1.768 57.877 56.100 0.015 0.000 0.975 320 R CB -0.702 29.631 30.300 0.054 0.000 0.865 320 R HN 0.364 nan 8.270 nan 0.000 0.447 321 S N -0.259 115.392 115.700 -0.082 0.000 2.575 321 S HA 0.182 4.653 4.470 0.000 0.000 0.215 321 S C 0.824 175.229 174.600 -0.326 0.000 0.966 321 S CA -0.523 57.584 58.200 -0.155 0.000 0.911 321 S CB -0.047 63.099 63.200 -0.090 0.000 0.780 321 S HN 0.185 nan 8.310 nan 0.000 0.514 322 M N 2.406 121.843 119.600 -0.272 0.000 2.228 322 M HA 0.266 4.746 4.480 0.000 0.000 0.326 322 M C -0.204 175.860 176.300 -0.393 0.000 1.122 322 M CA -0.039 55.070 55.300 -0.319 0.000 1.161 322 M CB 0.446 32.915 32.600 -0.218 0.000 1.437 322 M HN 0.203 nan 8.290 nan 0.000 0.465 323 H N 1.653 120.683 119.070 -0.067 0.000 2.718 323 H HA 0.399 4.955 4.556 0.000 0.000 0.295 323 H C -1.139 173.993 175.328 -0.325 0.000 1.051 323 H CA -0.401 55.545 56.048 -0.170 0.000 1.260 323 H CB 0.293 30.044 29.762 -0.018 0.000 1.403 323 H HN 0.314 nan 8.280 nan 0.000 0.488 324 V N 4.628 124.340 119.914 -0.337 0.000 2.481 324 V HA 0.361 4.481 4.120 0.000 0.000 0.286 324 V C -0.125 175.616 176.094 -0.589 0.000 1.042 324 V CA -0.471 61.651 62.300 -0.297 0.000 0.928 324 V CB 0.846 32.601 31.823 -0.113 0.000 0.986 324 V HN 0.397 nan 8.190 nan 0.000 0.462 325 F N 3.533 123.529 119.950 0.077 0.000 2.577 325 F HA 0.663 5.190 4.527 -0.000 0.000 0.318 325 F C -0.300 175.527 175.800 0.046 0.000 1.065 325 F CA -0.976 57.057 58.000 0.055 0.000 0.929 325 F CB 1.792 40.818 39.000 0.043 0.000 1.237 325 F HN 0.139 nan 8.300 nan 0.000 0.468 326 I N 3.557 124.254 120.570 0.211 0.000 2.389 326 I HA 0.341 4.511 4.170 0.000 0.000 0.288 326 I C -0.963 175.189 176.117 0.057 0.000 0.999 326 I CA -0.730 60.639 61.300 0.116 0.000 1.129 326 I CB 1.442 39.492 38.000 0.082 0.000 1.288 326 I HN 0.372 nan 8.210 nan 0.000 0.444 327 L N 6.533 127.747 121.223 -0.015 0.000 2.296 327 L HA 0.481 4.821 4.340 0.000 0.000 0.286 327 L C -0.310 176.402 176.870 -0.264 0.000 1.023 327 L CA -0.084 54.644 54.840 -0.188 0.000 0.812 327 L CB 1.206 43.054 42.059 -0.351 0.000 1.223 327 L HN 0.423 nan 8.230 nan 0.000 0.421 328 D N 3.373 123.643 120.400 -0.217 0.000 2.336 328 D HA 0.064 4.704 4.640 0.000 0.000 0.249 328 D C -0.018 176.157 176.300 -0.208 0.000 1.213 328 D CA 0.262 54.180 54.000 -0.137 0.000 0.870 328 D CB 0.450 41.210 40.800 -0.066 0.000 1.076 328 D HN 0.518 nan 8.370 nan 0.000 0.483 329 Y N 1.327 121.605 120.300 -0.037 0.000 2.490 329 Y HA 0.074 4.625 4.550 0.001 0.000 0.281 329 Y C 1.010 176.883 175.900 -0.045 0.000 1.174 329 Y CA -0.185 57.885 58.100 -0.049 0.000 1.295 329 Y CB 0.303 38.713 38.460 -0.082 0.000 1.062 329 Y HN 0.335 nan 8.280 nan 0.000 0.522 330 D N 2.008 122.451 120.400 0.073 0.000 2.688 330 D HA 0.074 4.714 4.640 0.000 0.000 0.228 330 D C -0.246 176.070 176.300 0.025 0.000 1.116 330 D CA 0.172 54.199 54.000 0.045 0.000 1.023 330 D CB -0.511 40.308 40.800 0.031 0.000 1.100 330 D HN 0.519 nan 8.370 nan 0.000 0.487 331 Q N -1.239 118.580 119.800 0.031 0.000 2.829 331 Q HA 0.240 4.580 4.340 0.000 0.000 0.296 331 Q C -0.813 175.201 176.000 0.024 0.000 0.893 331 Q CA -1.023 54.789 55.803 0.015 0.000 0.772 331 Q CB 0.047 28.782 28.738 -0.005 0.000 1.489 331 Q HN 0.088 nan 8.270 nan 0.000 0.420 332 S N -0.412 115.296 115.700 0.013 0.000 2.580 332 S HA 0.169 4.639 4.470 0.000 0.000 0.266 332 S C -1.825 172.786 174.600 0.019 0.000 1.354 332 S CA -0.177 58.033 58.200 0.016 0.000 1.008 332 S CB 0.245 63.450 63.200 0.007 0.000 0.898 332 S HN 0.572 nan 8.310 nan 0.000 0.555 333 P HA -0.065 nan 4.420 nan 0.000 0.215 333 P C 1.604 178.908 177.300 0.007 0.000 1.157 333 P CA 1.993 65.108 63.100 0.025 0.000 0.868 333 P CB -0.288 31.425 31.700 0.021 0.000 0.788 334 A N -0.415 122.404 122.820 -0.002 0.000 1.969 334 A HA -0.033 4.287 4.320 0.000 0.000 0.218 334 A C 2.454 180.025 177.584 -0.021 0.000 1.169 334 A CA 1.884 53.913 52.037 -0.013 0.000 0.635 334 A CB -1.804 17.188 19.000 -0.012 0.000 0.810 334 A HN 0.278 nan 8.150 nan 0.000 0.445 335 G N -0.698 108.091 108.800 -0.018 0.000 2.421 335 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 335 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 335 G C 1.587 176.458 174.900 -0.048 0.000 1.171 335 G CA 1.322 46.405 45.100 -0.028 0.000 0.775 335 G HN 0.514 nan 8.290 nan 0.000 0.543 336 C N -0.119 119.155 119.300 -0.044 0.000 2.429 336 C HA 0.033 4.493 4.460 0.000 0.000 0.277 336 C C 2.806 177.741 174.990 -0.092 0.000 1.262 336 C CA 0.891 59.855 59.018 -0.090 0.000 1.733 336 C CB -0.888 26.832 27.740 -0.034 0.000 2.010 336 C HN 0.551 nan 8.230 nan 0.000 0.483 337 R N 1.128 121.596 120.500 -0.053 0.000 2.080 337 R HA -0.166 4.174 4.340 0.000 0.000 0.236 337 R C 1.587 177.848 176.300 -0.066 0.000 1.137 337 R CA 2.220 58.286 56.100 -0.056 0.000 0.943 337 R CB -0.475 29.799 30.300 -0.042 0.000 0.846 337 R HN 0.458 nan 8.270 nan 0.000 0.431 338 D N 0.011 120.377 120.400 -0.058 0.000 2.219 338 D HA -0.072 4.568 4.640 0.000 0.000 0.205 338 D C 1.616 177.875 176.300 -0.068 0.000 0.970 338 D CA 1.221 55.187 54.000 -0.056 0.000 0.851 338 D CB -0.068 40.706 40.800 -0.044 0.000 0.943 338 D HN 0.413 nan 8.370 nan 0.000 0.488 339 A N 0.664 123.435 122.820 -0.081 0.000 1.897 339 A HA -0.085 4.235 4.320 0.000 0.000 0.215 339 A C 2.091 179.609 177.584 -0.111 0.000 1.181 339 A CA 0.678 52.659 52.037 -0.094 0.000 0.620 339 A CB -0.589 18.343 19.000 -0.114 0.000 0.821 339 A HN 0.223 nan 8.150 nan 0.000 0.443 340 L N -0.618 120.531 121.223 -0.123 0.000 2.046 340 L HA -0.092 4.248 4.340 0.000 0.000 0.208 340 L C 2.191 178.993 176.870 -0.115 0.000 1.077 340 L CA 1.891 56.657 54.840 -0.123 0.000 0.747 340 L CB -0.666 41.328 42.059 -0.109 0.000 0.896 340 L HN 0.338 nan 8.230 nan 0.000 0.432 341 L N -0.596 120.570 121.223 -0.096 0.000 2.131 341 L HA -0.204 4.137 4.340 0.000 0.000 0.210 341 L C 2.502 179.315 176.870 -0.096 0.000 1.092 341 L CA 1.738 56.524 54.840 -0.090 0.000 0.759 341 L CB -0.815 41.201 42.059 -0.072 0.000 0.903 341 L HN 0.483 nan 8.230 nan 0.000 0.435 342 Q N -0.798 118.946 119.800 -0.093 0.000 2.083 342 Q HA -0.163 4.177 4.340 0.000 0.000 0.198 342 Q C 2.242 178.169 176.000 -0.122 0.000 0.969 342 Q CA 1.591 57.341 55.803 -0.088 0.000 0.838 342 Q CB -0.350 28.347 28.738 -0.069 0.000 0.900 342 Q HN 0.479 nan 8.270 nan 0.000 0.436 343 L N 1.130 122.260 121.223 -0.155 0.000 2.046 343 L HA -0.157 4.183 4.340 0.000 0.000 0.208 343 L C 2.583 179.228 176.870 -0.375 0.000 1.077 343 L CA 2.455 57.142 54.840 -0.255 0.000 0.747 343 L CB -1.176 40.750 42.059 -0.223 0.000 0.896 343 L HN 0.435 nan 8.230 nan 0.000 0.432 344 T N -4.989 109.403 114.554 -0.269 0.000 2.849 344 T HA -0.178 4.172 4.350 0.000 0.000 0.270 344 T C 2.043 176.620 174.700 -0.206 0.000 1.066 344 T CA 1.484 63.437 62.100 -0.245 0.000 1.130 344 T CB -0.640 68.138 68.868 -0.150 0.000 0.864 344 T HN 0.263 nan 8.240 nan 0.000 0.481 345 S N 1.402 117.004 115.700 -0.164 0.000 2.383 345 S HA 0.047 4.517 4.470 0.000 0.000 0.229 345 S C 2.065 176.598 174.600 -0.112 0.000 1.030 345 S CA 1.162 59.293 58.200 -0.114 0.000 1.002 345 S CB -0.797 62.353 63.200 -0.084 0.000 0.829 345 S HN 0.815 nan 8.310 nan 0.000 0.467 346 G N 0.433 109.143 108.800 -0.150 0.000 3.314 346 G HA2 0.333 4.293 3.960 0.000 0.000 0.238 346 G HA3 0.333 4.293 3.960 0.000 0.000 0.238 346 G C 0.155 175.008 174.900 -0.077 0.000 1.184 346 G CA -0.305 44.747 45.100 -0.081 0.000 0.806 346 G HN 0.314 nan 8.290 nan 0.000 0.536 347 M N 0.665 120.158 119.600 -0.179 0.000 2.288 347 M HA 0.299 4.779 4.480 0.000 0.000 0.334 347 M C -0.263 176.020 176.300 -0.029 0.000 1.150 347 M CA -0.544 54.705 55.300 -0.085 0.000 1.118 347 M CB 2.244 34.740 32.600 -0.174 0.000 1.501 347 M HN -0.256 nan 8.290 nan 0.000 0.462 348 V N 2.743 122.645 119.914 -0.021 0.000 2.488 348 V HA 0.133 4.253 4.120 0.000 0.000 0.277 348 V C 0.098 176.199 176.094 0.011 0.000 1.046 348 V CA -0.410 61.853 62.300 -0.061 0.000 0.986 348 V CB 0.641 32.336 31.823 -0.212 0.000 0.989 348 V HN 0.804 nan 8.190 nan 0.000 0.475 349 Q N 2.300 122.089 119.800 -0.019 0.000 2.193 349 Q HA 0.674 5.014 4.340 0.000 0.000 0.246 349 Q C 0.092 176.071 176.000 -0.035 0.000 0.959 349 Q CA -0.564 55.225 55.803 -0.023 0.000 0.904 349 Q CB 1.994 30.692 28.738 -0.066 0.000 1.238 349 Q HN 0.934 nan 8.270 nan 0.000 0.469 350 T N -2.592 111.942 114.554 -0.033 0.000 2.906 350 T HA 0.474 4.824 4.350 0.000 0.000 0.295 350 T C -0.726 173.927 174.700 -0.079 0.000 1.075 350 T CA -0.852 61.233 62.100 -0.027 0.000 1.005 350 T CB 0.986 69.900 68.868 0.078 0.000 1.136 350 T HN 0.516 nan 8.240 nan 0.000 0.498 351 H N -0.584 118.523 119.070 0.061 0.000 2.544 351 H HA 0.596 5.153 4.556 0.000 0.000 0.365 351 H C 0.639 176.006 175.328 0.065 0.000 1.268 351 H CA -0.206 55.874 56.048 0.053 0.000 1.400 351 H CB 1.005 30.794 29.762 0.045 0.000 1.538 351 H HN 0.711 nan 8.280 nan 0.000 0.597 352 V N -1.192 118.842 119.914 0.200 0.000 2.975 352 V HA 0.268 4.388 4.120 0.000 0.000 0.318 352 V C 1.159 177.333 176.094 0.134 0.000 1.077 352 V CA -0.192 62.200 62.300 0.153 0.000 1.000 352 V CB 1.532 33.435 31.823 0.134 0.000 1.066 352 V HN 1.044 nan 8.190 nan 0.000 0.452 353 T N -1.202 113.423 114.554 0.118 0.000 2.978 353 T HA 0.095 4.445 4.350 0.000 0.000 0.262 353 T C 0.828 175.565 174.700 0.062 0.000 1.063 353 T CA 1.036 63.180 62.100 0.072 0.000 1.140 353 T CB -0.461 68.430 68.868 0.037 0.000 0.886 353 T HN 1.192 nan 8.240 nan 0.000 0.470 354 T N -1.341 113.266 114.554 0.088 0.000 2.910 354 T HA 0.583 4.933 4.350 0.000 0.000 0.287 354 T C -2.189 172.557 174.700 0.075 0.000 1.050 354 T CA -1.758 60.385 62.100 0.072 0.000 1.011 354 T CB 1.912 70.825 68.868 0.076 0.000 1.195 354 T HN -0.162 nan 8.240 nan 0.000 0.540 355 P HA 0.128 nan 4.420 nan 0.000 0.217 355 P C 1.443 178.772 177.300 0.049 0.000 1.154 355 P CA 0.987 64.116 63.100 0.048 0.000 0.841 355 P CB -0.467 31.254 31.700 0.035 0.000 0.788 356 G N -0.427 108.406 108.800 0.055 0.000 3.262 356 G HA2 0.013 3.973 3.960 0.000 0.000 0.228 356 G HA3 0.013 3.973 3.960 0.000 0.000 0.228 356 G C 1.290 176.225 174.900 0.057 0.000 1.197 356 G CA 0.016 45.145 45.100 0.048 0.000 0.819 356 G HN 0.157 nan 8.290 nan 0.000 0.531 357 S N 0.463 116.215 115.700 0.086 0.000 2.387 357 S HA -0.016 4.454 4.470 0.000 0.000 0.226 357 S C 2.326 176.899 174.600 -0.046 0.000 1.026 357 S CA 0.116 58.364 58.200 0.080 0.000 0.972 357 S CB -0.023 63.313 63.200 0.226 0.000 0.814 357 S HN 0.271 nan 8.310 nan 0.000 0.477 358 I N 2.645 123.211 120.570 -0.006 0.000 2.091 358 I HA -0.123 4.047 4.170 0.000 0.000 0.239 358 I C -0.683 175.404 176.117 -0.051 0.000 1.061 358 I CA 1.528 62.812 61.300 -0.026 0.000 1.317 358 I CB -2.717 35.280 38.000 -0.005 0.000 1.031 358 I HN 0.188 nan 8.210 nan 0.000 0.401 359 P HA -0.117 nan 4.420 nan 0.000 0.215 359 P C 1.742 179.006 177.300 -0.060 0.000 1.153 359 P CA 1.809 64.887 63.100 -0.036 0.000 0.853 359 P CB -0.360 31.331 31.700 -0.016 0.000 0.788 360 T N 0.809 115.314 114.554 -0.081 0.000 2.622 360 T HA -0.136 4.214 4.350 0.000 0.000 0.266 360 T C 1.979 176.558 174.700 -0.201 0.000 1.047 360 T CA 1.360 63.385 62.100 -0.126 0.000 1.159 360 T CB -0.954 67.829 68.868 -0.140 0.000 0.863 360 T HN 0.070 nan 8.240 nan 0.000 0.422 361 I N 0.642 121.034 120.570 -0.297 0.000 2.208 361 I HA -0.224 3.946 4.170 0.000 0.000 0.245 361 I C 2.926 178.963 176.117 -0.134 0.000 1.097 361 I CA 0.819 61.975 61.300 -0.240 0.000 1.363 361 I CB -0.518 37.362 38.000 -0.199 0.000 1.051 361 I HN 0.393 nan 8.210 nan 0.000 0.413 362 C N 1.170 120.406 119.300 -0.106 0.000 2.413 362 C HA -0.216 4.244 4.460 0.000 0.000 0.276 362 C C 2.506 177.457 174.990 -0.065 0.000 1.248 362 C CA 1.486 60.456 59.018 -0.080 0.000 1.742 362 C CB -1.043 26.660 27.740 -0.060 0.000 2.017 362 C HN 0.506 nan 8.230 nan 0.000 0.481 363 D N 0.078 120.445 120.400 -0.055 0.000 2.183 363 D HA -0.051 4.589 4.640 0.000 0.000 0.203 363 D C 2.168 178.454 176.300 -0.024 0.000 0.969 363 D CA 1.017 54.997 54.000 -0.033 0.000 0.842 363 D CB -0.272 40.514 40.800 -0.024 0.000 0.957 363 D HN 0.533 nan 8.370 nan 0.000 0.484 364 L N 1.139 122.341 121.223 -0.034 0.000 2.012 364 L HA -0.191 4.149 4.340 0.000 0.000 0.210 364 L C 2.726 179.598 176.870 0.004 0.000 1.073 364 L CA 1.283 56.120 54.840 -0.005 0.000 0.748 364 L CB -0.507 41.542 42.059 -0.016 0.000 0.891 364 L HN -0.032 nan 8.230 nan 0.000 0.431 365 A N 0.036 122.823 122.820 -0.056 0.000 1.883 365 A HA -0.245 4.075 4.320 0.000 0.000 0.217 365 A C 2.350 179.917 177.584 -0.029 0.000 1.186 365 A CA 1.860 53.838 52.037 -0.099 0.000 0.624 365 A CB -0.489 18.404 19.000 -0.179 0.000 0.822 365 A HN 0.252 nan 8.150 nan 0.000 0.444 366 R N -0.704 119.780 120.500 -0.026 0.000 2.073 366 R HA -0.073 4.267 4.340 0.000 0.000 0.234 366 R C 2.382 178.691 176.300 0.015 0.000 1.134 366 R CA 2.087 58.181 56.100 -0.010 0.000 0.952 366 R CB -1.075 29.215 30.300 -0.017 0.000 0.850 366 R HN 0.563 nan 8.270 nan 0.000 0.433 367 T N 0.685 115.252 114.554 0.022 0.000 2.635 367 T HA -0.229 4.121 4.350 0.000 0.000 0.267 367 T C 1.450 176.171 174.700 0.035 0.000 1.040 367 T CA 1.752 63.865 62.100 0.021 0.000 1.156 367 T CB -0.494 68.390 68.868 0.026 0.000 0.863 367 T HN 0.189 nan 8.240 nan 0.000 0.430 368 F N 2.194 122.092 119.950 -0.086 0.000 2.091 368 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 368 F C 2.483 178.202 175.800 -0.135 0.000 1.103 368 F CA 1.206 59.139 58.000 -0.110 0.000 1.228 368 F CB -0.857 38.074 39.000 -0.116 0.000 0.984 368 F HN 0.157 nan 8.300 nan 0.000 0.477 369 A N 0.481 123.419 122.820 0.196 0.000 1.865 369 A HA -0.268 4.052 4.320 0.000 0.000 0.217 369 A C 2.419 179.975 177.584 -0.047 0.000 1.191 369 A CA 2.013 54.080 52.037 0.049 0.000 0.623 369 A CB -1.025 17.976 19.000 0.002 0.000 0.826 369 A HN 0.481 nan 8.150 nan 0.000 0.444 370 R N -0.513 119.964 120.500 -0.040 0.000 2.096 370 R HA -0.182 4.158 4.340 0.000 0.000 0.235 370 R C 2.240 178.486 176.300 -0.089 0.000 1.127 370 R CA 1.897 57.965 56.100 -0.054 0.000 0.968 370 R CB -0.195 30.084 30.300 -0.035 0.000 0.861 370 R HN 0.778 nan 8.270 nan 0.000 0.440 371 E N -0.399 119.722 120.200 -0.132 0.000 2.086 371 E HA -0.063 4.287 4.350 0.000 0.000 0.190 371 E C 0.399 176.863 176.600 -0.226 0.000 0.975 371 E CA 0.652 56.954 56.400 -0.164 0.000 0.813 371 E CB 0.268 29.864 29.700 -0.173 0.000 0.768 371 E HN 0.248 nan 8.360 nan 0.000 0.457 372 M N 0.374 119.752 119.600 -0.369 0.000 3.170 372 M HA 0.343 4.823 4.480 0.000 0.000 0.263 372 M C -0.556 175.538 176.300 -0.342 0.000 1.153 372 M CA -0.070 54.979 55.300 -0.418 0.000 0.949 372 M CB 2.126 34.302 32.600 -0.707 0.000 1.291 372 M HN 0.189 nan 8.290 nan 0.000 0.550 373 G N 0.730 109.404 108.800 -0.210 0.000 3.175 373 G HA2 0.274 4.234 3.960 0.000 0.000 0.235 373 G HA3 0.274 4.234 3.960 0.000 0.000 0.235 373 G C -0.845 174.002 174.900 -0.089 0.000 3.842 373 G CA -0.626 44.386 45.100 -0.146 0.000 0.513 373 G HN 0.412 nan 8.290 nan 0.000 0.341 374 E N 0.000 120.160 120.200 -0.067 0.000 2.725 374 E HA 0.000 4.350 4.350 0.000 0.000 0.291 374 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 374 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440