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 1kim_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGXX XDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGXXXXXPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSXX XXXXXXXXXX XXAGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGEA 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 0.000 176.390 176.300 0.150 0.000 1.140 46 M CA 0.000 55.322 55.300 0.037 0.000 0.988 46 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 47 P HA 0.606 nan 4.420 nan 0.000 0.275 47 P C -0.204 177.179 177.300 0.139 0.000 1.227 47 P CA 0.310 63.473 63.100 0.106 0.000 0.781 47 P CB 0.771 32.508 31.700 0.063 0.000 0.906 48 T N -0.051 114.545 114.554 0.071 0.000 2.952 48 T HA 0.659 5.009 4.350 0.000 0.000 0.286 48 T C -0.430 174.273 174.700 0.006 0.000 1.024 48 T CA -0.864 61.240 62.100 0.006 0.000 1.029 48 T CB 1.422 70.242 68.868 -0.080 0.000 1.094 48 T HN 0.349 nan 8.240 nan 0.000 0.515 49 L N 0.796 122.019 121.223 -0.001 0.000 2.422 49 L HA 0.698 5.038 4.340 0.000 0.000 0.264 49 L C -1.624 175.253 176.870 0.013 0.000 0.984 49 L CA -1.081 53.766 54.840 0.012 0.000 0.819 49 L CB 2.031 44.113 42.059 0.038 0.000 1.330 49 L HN 0.804 nan 8.230 nan 0.000 0.410 50 L N 5.129 126.356 121.223 0.008 0.000 2.319 50 L HA 0.595 4.935 4.340 0.000 0.000 0.281 50 L C -0.960 175.930 176.870 0.034 0.000 1.005 50 L CA -0.501 54.349 54.840 0.017 0.000 0.828 50 L CB 1.305 43.356 42.059 -0.013 0.000 1.227 50 L HN 0.784 nan 8.230 nan 0.000 0.415 51 R N 3.703 124.259 120.500 0.093 0.000 2.445 51 R HA 0.705 5.045 4.340 0.000 0.000 0.308 51 R C -1.328 175.050 176.300 0.130 0.000 0.961 51 R CA -0.637 55.539 56.100 0.128 0.000 0.862 51 R CB 2.473 32.915 30.300 0.237 0.000 1.144 51 R HN 0.380 nan 8.270 nan 0.000 0.447 52 V N 4.188 124.148 119.914 0.076 0.000 2.569 52 V HA 0.314 4.434 4.120 0.000 0.000 0.301 52 V C -1.330 174.844 176.094 0.134 0.000 1.044 52 V CA -0.956 61.421 62.300 0.129 0.000 0.874 52 V CB 1.526 33.391 31.823 0.069 0.000 1.002 52 V HN 0.631 nan 8.190 nan 0.000 0.424 53 Y N 4.711 125.187 120.300 0.293 0.000 2.342 53 Y HA 0.636 5.186 4.550 0.000 0.000 0.338 53 Y C -0.021 176.030 175.900 0.251 0.000 0.965 53 Y CA -0.842 57.438 58.100 0.300 0.000 1.159 53 Y CB 1.424 40.031 38.460 0.245 0.000 1.157 53 Y HN 0.469 nan 8.280 nan 0.000 0.486 54 I N 4.195 124.986 120.570 0.369 0.000 2.304 54 I HA 0.225 4.395 4.170 0.000 0.000 0.291 54 I C 0.028 176.312 176.117 0.279 0.000 1.018 54 I CA 0.078 61.556 61.300 0.296 0.000 1.260 54 I CB 0.348 38.509 38.000 0.268 0.000 1.390 54 I HN 0.608 nan 8.210 nan 0.000 0.475 55 D N 3.475 124.008 120.400 0.222 0.000 2.687 55 D HA 0.852 5.492 4.640 0.000 0.000 0.264 55 D C -0.246 175.991 176.300 -0.106 0.000 1.091 55 D CA -0.111 53.972 54.000 0.138 0.000 1.123 55 D CB 2.615 43.563 40.800 0.246 0.000 1.407 55 D HN 0.633 nan 8.370 nan 0.000 0.591 56 G N 0.093 108.556 108.800 -0.563 0.000 2.353 56 G HA2 0.067 4.028 3.960 0.000 0.000 0.424 56 G HA3 0.067 4.028 3.960 0.000 0.000 0.424 56 G C -3.074 171.348 174.900 -0.797 0.000 1.320 56 G CA -1.032 43.419 45.100 -1.083 0.000 0.995 56 G HN 0.326 nan 8.290 nan 0.000 0.580 57 P HA 0.299 nan 4.420 nan 0.000 0.269 57 P C 0.160 177.526 177.300 0.111 0.000 1.209 57 P CA 0.092 63.195 63.100 0.006 0.000 0.776 57 P CB 0.043 31.815 31.700 0.119 0.000 0.876 58 H N -0.094 119.135 119.070 0.265 0.000 2.757 58 H HA 0.430 4.986 4.556 0.000 0.000 0.370 58 H C 1.253 176.729 175.328 0.247 0.000 1.172 58 H CA -0.234 55.944 56.048 0.218 0.000 1.426 58 H CB -0.216 29.697 29.762 0.251 0.000 1.438 58 H HN 0.749 nan 8.280 nan 0.000 0.612 59 G N 1.233 110.124 108.800 0.152 0.000 2.132 59 G HA2 -0.277 3.683 3.960 0.000 0.000 0.234 59 G HA3 -0.277 3.683 3.960 0.000 0.000 0.234 59 G C 0.573 175.427 174.900 -0.076 0.000 0.989 59 G CA 0.400 45.564 45.100 0.107 0.000 0.676 59 G HN 0.628 nan 8.290 nan 0.000 0.522 60 M N -0.270 119.164 119.600 -0.276 0.000 2.414 60 M HA 0.355 4.835 4.480 0.000 0.000 0.251 60 M C 1.776 177.801 176.300 -0.459 0.000 1.116 60 M CA 1.121 56.106 55.300 -0.526 0.000 1.056 60 M CB 0.685 32.790 32.600 -0.826 0.000 1.388 60 M HN 1.206 nan 8.290 nan 0.000 0.487 61 G N 1.467 110.104 108.800 -0.271 0.000 2.141 61 G HA2 -0.210 3.750 3.960 0.000 0.000 0.195 61 G HA3 -0.210 3.750 3.960 0.000 0.000 0.195 61 G C 0.620 175.466 174.900 -0.090 0.000 1.012 61 G CA 0.199 45.233 45.100 -0.109 0.000 0.696 61 G HN 0.418 nan 8.290 nan 0.000 0.508 62 K N -0.120 120.166 120.400 -0.191 0.000 2.057 62 K HA -0.069 4.251 4.320 0.000 0.000 0.206 62 K C 2.855 179.530 176.600 0.126 0.000 1.050 62 K CA 1.937 58.212 56.287 -0.019 0.000 0.935 62 K CB -0.350 32.134 32.500 -0.028 0.000 0.715 62 K HN 0.579 nan 8.250 nan 0.000 0.439 63 T N -1.021 113.608 114.554 0.125 0.000 2.867 63 T HA -0.094 4.256 4.350 0.000 0.000 0.268 63 T C 2.048 176.798 174.700 0.084 0.000 1.057 63 T CA 1.620 63.826 62.100 0.177 0.000 1.136 63 T CB -0.521 68.474 68.868 0.212 0.000 0.874 63 T HN 0.028 nan 8.240 nan 0.000 0.466 64 T N 2.775 117.365 114.554 0.061 0.000 2.668 64 T HA -0.106 4.244 4.350 0.000 0.000 0.262 64 T C 2.438 177.137 174.700 -0.001 0.000 1.045 64 T CA 2.286 64.398 62.100 0.021 0.000 1.152 64 T CB -1.069 67.822 68.868 0.039 0.000 0.864 64 T HN 0.794 nan 8.240 nan 0.000 0.419 65 T N 1.357 115.947 114.554 0.060 0.000 2.881 65 T HA -0.148 4.202 4.350 0.000 0.000 0.270 65 T C 2.211 176.910 174.700 -0.002 0.000 1.068 65 T CA 1.764 63.892 62.100 0.048 0.000 1.131 65 T CB -1.097 67.837 68.868 0.110 0.000 0.871 65 T HN 0.597 nan 8.240 nan 0.000 0.479 66 T N 0.341 114.895 114.554 0.001 0.000 2.821 66 T HA -0.092 4.258 4.350 0.000 0.000 0.267 66 T C 2.090 176.627 174.700 -0.273 0.000 1.046 66 T CA 0.862 62.929 62.100 -0.055 0.000 1.139 66 T CB -0.500 68.421 68.868 0.087 0.000 0.871 66 T HN 0.450 nan 8.240 nan 0.000 0.454 67 Q N 0.650 120.206 119.800 -0.406 0.000 2.079 67 Q HA 0.097 4.437 4.340 0.000 0.000 0.200 67 Q C 2.522 178.378 176.000 -0.241 0.000 0.974 67 Q CA 1.081 56.590 55.803 -0.490 0.000 0.840 67 Q CB -0.396 28.092 28.738 -0.416 0.000 0.898 67 Q HN 0.511 nan 8.270 nan 0.000 0.430 68 L N 0.365 121.500 121.223 -0.148 0.000 2.012 68 L HA -0.236 4.105 4.340 0.000 0.000 0.210 68 L C 2.466 179.282 176.870 -0.090 0.000 1.073 68 L CA 0.797 55.582 54.840 -0.092 0.000 0.748 68 L CB -0.514 41.512 42.059 -0.054 0.000 0.891 68 L HN 0.258 nan 8.230 nan 0.000 0.431 69 L N -0.404 120.765 121.223 -0.090 0.000 2.043 69 L HA -0.199 4.141 4.340 0.000 0.000 0.212 69 L C 2.264 179.084 176.870 -0.083 0.000 1.075 69 L CA 1.648 56.444 54.840 -0.075 0.000 0.752 69 L CB -0.308 41.716 42.059 -0.059 0.000 0.891 69 L HN -0.049 nan 8.230 nan 0.000 0.432 70 V N -0.364 119.479 119.914 -0.118 0.000 2.871 70 V HA -0.089 4.031 4.120 0.000 0.000 0.256 70 V C 2.496 178.538 176.094 -0.087 0.000 1.082 70 V CA 1.063 63.300 62.300 -0.104 0.000 1.105 70 V CB -0.931 30.813 31.823 -0.132 0.000 0.713 70 V HN 0.567 nan 8.190 nan 0.000 0.473 71 A N -0.646 122.119 122.820 -0.092 0.000 2.248 71 A HA 0.123 4.443 4.320 0.000 0.000 0.210 71 A C 0.939 178.492 177.584 -0.051 0.000 1.174 71 A CA 0.820 52.816 52.037 -0.068 0.000 0.750 71 A CB -0.294 18.666 19.000 -0.067 0.000 0.780 71 A HN 0.377 nan 8.150 nan 0.000 0.478 72 L N -2.175 119.017 121.223 -0.052 0.000 2.492 72 L HA 0.869 5.209 4.340 0.000 0.000 0.263 72 L C 0.798 177.644 176.870 -0.039 0.000 1.062 72 L CA 0.412 55.227 54.840 -0.042 0.000 0.817 72 L CB 0.729 42.763 42.059 -0.043 0.000 1.441 72 L HN 0.279 nan 8.230 nan 0.000 0.493 78 I N 1.426 121.965 120.570 -0.051 0.000 2.610 78 I HA 0.492 4.662 4.170 0.000 0.000 0.289 78 I C -1.916 174.162 176.117 -0.065 0.000 1.163 78 I CA -0.620 60.644 61.300 -0.061 0.000 1.044 78 I CB 2.049 40.017 38.000 -0.054 0.000 1.251 78 I HN -0.149 nan 8.210 nan 0.000 0.424 79 V N 6.762 126.620 119.914 -0.092 0.000 2.876 79 V HA 0.414 4.534 4.120 0.000 0.000 0.312 79 V C -1.334 174.704 176.094 -0.093 0.000 1.085 79 V CA -0.727 61.520 62.300 -0.088 0.000 0.945 79 V CB 2.104 33.852 31.823 -0.125 0.000 1.017 79 V HN 0.599 nan 8.190 nan 0.000 0.428 80 Y N 2.807 122.988 120.300 -0.198 0.000 2.342 80 Y HA 0.710 5.260 4.550 0.000 0.000 0.334 80 Y C -0.456 175.291 175.900 -0.254 0.000 1.067 80 Y CA -1.120 56.856 58.100 -0.206 0.000 1.128 80 Y CB 1.844 40.239 38.460 -0.108 0.000 1.200 80 Y HN 0.327 nan 8.280 nan 0.000 0.464 81 V N 9.354 128.865 119.914 -0.672 0.000 2.305 81 V HA 0.327 4.447 4.120 0.000 0.000 0.275 81 V C -2.129 173.465 176.094 -0.832 0.000 1.020 81 V CA -1.785 60.061 62.300 -0.757 0.000 0.811 81 V CB 0.838 32.121 31.823 -0.900 0.000 1.031 81 V HN 0.703 nan 8.190 nan 0.000 0.439 82 P HA 0.158 nan 4.420 nan 0.000 0.274 82 P C -0.103 177.085 177.300 -0.186 0.000 1.260 82 P CA -0.332 62.374 63.100 -0.655 0.000 0.793 82 P CB 1.177 32.650 31.700 -0.379 0.000 1.048 83 E N 0.961 121.096 120.200 -0.108 0.000 2.373 83 E HA 0.083 4.433 4.350 0.000 0.000 0.267 83 E C -1.622 174.710 176.600 -0.445 0.000 1.032 83 E CA -1.482 54.809 56.400 -0.182 0.000 0.889 83 E CB 0.148 29.788 29.700 -0.100 0.000 0.984 83 E HN 0.341 nan 8.360 nan 0.000 0.425 84 P HA 0.032 nan 4.420 nan 0.000 0.212 84 P C 0.624 177.320 177.300 -1.008 0.000 1.816 84 P CA -0.004 62.601 63.100 -0.825 0.000 0.944 84 P CB 0.187 31.414 31.700 -0.788 0.000 1.896 85 M N 0.197 119.387 119.600 -0.683 0.000 2.144 85 M HA -0.115 4.365 4.480 0.000 0.000 0.260 85 M C 1.545 177.785 176.300 -0.099 0.000 1.067 85 M CA 1.917 57.057 55.300 -0.266 0.000 1.095 85 M CB -1.751 30.822 32.600 -0.044 0.000 1.365 85 M HN 0.102 nan 8.290 nan 0.000 0.406 86 T N -0.876 113.590 114.554 -0.147 0.000 2.867 86 T HA -0.178 4.173 4.350 0.000 0.000 0.268 86 T C 1.579 176.242 174.700 -0.063 0.000 1.057 86 T CA 1.033 63.083 62.100 -0.084 0.000 1.136 86 T CB -0.368 68.439 68.868 -0.102 0.000 0.874 86 T HN 0.373 nan 8.240 nan 0.000 0.466 87 Y N 0.231 120.403 120.300 -0.212 0.000 2.220 87 Y HA -0.102 4.448 4.550 0.000 0.000 0.291 87 Y C 1.903 177.864 175.900 0.103 0.000 1.129 87 Y CA 1.100 59.130 58.100 -0.116 0.000 1.161 87 Y CB -0.153 38.180 38.460 -0.211 0.000 0.997 87 Y HN 0.214 nan 8.280 nan 0.000 0.522 88 W N 0.417 121.767 121.300 0.084 0.000 2.388 88 W HA -0.045 4.615 4.660 0.000 0.000 0.294 88 W C 2.160 178.659 176.519 -0.033 0.000 1.212 88 W CA 0.862 58.232 57.345 0.042 0.000 1.271 88 W CB -0.786 28.723 29.460 0.082 0.000 1.126 88 W HN 0.081 nan 8.180 nan 0.000 0.535 89 R N -0.819 119.790 120.500 0.180 0.000 2.189 89 R HA 0.090 4.430 4.340 0.000 0.000 0.203 89 R C 1.501 177.805 176.300 0.007 0.000 1.012 89 R CA 0.922 57.072 56.100 0.084 0.000 1.015 89 R CB 0.105 30.450 30.300 0.075 0.000 0.938 89 R HN 0.140 nan 8.270 nan 0.000 0.472 90 V N -0.386 119.502 119.914 -0.043 0.000 3.279 90 V HA 0.009 4.129 4.120 0.000 0.000 0.213 90 V C 1.969 177.968 176.094 -0.158 0.000 1.335 90 V CA 0.084 62.335 62.300 -0.081 0.000 1.317 90 V CB -0.195 31.591 31.823 -0.062 0.000 1.209 90 V HN -0.002 nan 8.190 nan 0.000 0.525 91 L N 1.176 122.259 121.223 -0.233 0.000 2.056 91 L HA 0.045 4.385 4.340 0.000 0.000 0.207 91 L C 2.466 179.005 176.870 -0.552 0.000 1.078 91 L CA 2.136 56.787 54.840 -0.316 0.000 0.749 91 L CB -0.972 40.965 42.059 -0.203 0.000 0.901 91 L HN 0.526 nan 8.230 nan 0.000 0.433 92 G N -0.861 107.292 108.800 -1.080 0.000 2.459 92 G HA2 0.396 4.356 3.960 0.000 0.000 0.213 92 G HA3 0.396 4.356 3.960 0.000 0.000 0.213 92 G C 0.451 175.155 174.900 -0.326 0.000 1.155 92 G CA 0.744 45.259 45.100 -0.975 0.000 0.811 92 G HN 0.477 nan 8.290 nan 0.000 0.534 93 A N -1.218 121.456 122.820 -0.244 0.000 2.511 93 A HA 0.680 5.000 4.320 0.000 0.000 0.293 93 A C -0.895 176.644 177.584 -0.074 0.000 1.098 93 A CA -0.050 51.926 52.037 -0.101 0.000 0.643 93 A CB 0.477 19.451 19.000 -0.043 0.000 1.302 93 A HN 0.484 nan 8.150 nan 0.000 0.446 94 S N 0.756 116.434 115.700 -0.036 0.000 2.457 94 S HA 0.481 4.951 4.470 0.000 0.000 0.289 94 S C -0.311 174.291 174.600 0.004 0.000 1.163 94 S CA -0.022 58.167 58.200 -0.018 0.000 1.078 94 S CB -0.008 63.183 63.200 -0.015 0.000 0.987 94 S HN 0.704 nan 8.310 nan 0.000 0.482 95 E N 2.932 123.144 120.200 0.020 0.000 2.197 95 E HA -0.168 4.182 4.350 0.000 0.000 0.184 95 E C 0.774 177.395 176.600 0.036 0.000 1.439 95 E CA 0.921 57.343 56.400 0.038 0.000 0.688 95 E CB -2.320 27.396 29.700 0.028 0.000 1.090 95 E HN 0.775 nan 8.360 nan 0.000 0.341 96 T N -0.074 114.505 114.554 0.041 0.000 2.746 96 T HA -0.109 4.241 4.350 0.000 0.000 0.267 96 T C 2.033 176.719 174.700 -0.025 0.000 1.039 96 T CA 1.319 63.420 62.100 0.001 0.000 1.142 96 T CB 0.003 68.863 68.868 -0.012 0.000 0.866 96 T HN 0.369 nan 8.240 nan 0.000 0.444 97 I N 1.316 121.886 120.570 -0.000 0.000 2.286 97 I HA -0.174 3.996 4.170 0.000 0.000 0.248 97 I C 2.909 179.107 176.117 0.134 0.000 1.115 97 I CA 1.015 62.335 61.300 0.033 0.000 1.392 97 I CB -0.463 37.575 38.000 0.064 0.000 1.065 97 I HN 0.207 nan 8.210 nan 0.000 0.418 98 A N 0.926 123.798 122.820 0.087 0.000 1.902 98 A HA -0.261 4.059 4.320 0.000 0.000 0.217 98 A C 2.079 179.708 177.584 0.076 0.000 1.181 98 A CA 2.207 54.294 52.037 0.083 0.000 0.623 98 A CB -0.794 18.232 19.000 0.043 0.000 0.818 98 A HN 0.458 nan 8.150 nan 0.000 0.443 99 N N 0.325 119.050 118.700 0.041 0.000 2.104 99 N HA -0.134 4.606 4.740 0.000 0.000 0.190 99 N C 1.466 176.980 175.510 0.007 0.000 1.024 99 N CA 1.992 55.054 53.050 0.021 0.000 0.853 99 N CB -0.425 38.065 38.487 0.006 0.000 1.008 99 N HN 0.535 nan 8.380 nan 0.000 0.424 100 I N -0.759 119.794 120.570 -0.029 0.000 2.142 100 I HA -0.299 3.871 4.170 0.000 0.000 0.240 100 I C 1.518 177.545 176.117 -0.150 0.000 1.078 100 I CA 1.224 62.447 61.300 -0.129 0.000 1.343 100 I CB -0.426 37.417 38.000 -0.261 0.000 1.046 100 I HN 0.165 nan 8.210 nan 0.000 0.405 101 Y N 0.541 120.830 120.300 -0.018 0.000 2.352 101 Y HA -0.179 4.371 4.550 0.000 0.000 0.292 101 Y C 2.776 178.696 175.900 0.032 0.000 1.136 101 Y CA 1.335 59.438 58.100 0.006 0.000 1.227 101 Y CB -0.765 37.688 38.460 -0.012 0.000 0.991 101 Y HN 0.123 nan 8.280 nan 0.000 0.545 102 T N -1.207 113.430 114.554 0.139 0.000 2.812 102 T HA -0.138 4.213 4.350 0.000 0.000 0.264 102 T C 1.955 176.728 174.700 0.122 0.000 1.042 102 T CA 1.835 64.000 62.100 0.108 0.000 1.140 102 T CB -0.466 68.440 68.868 0.064 0.000 0.870 102 T HN 0.321 nan 8.240 nan 0.000 0.445 103 T N 1.910 116.504 114.554 0.066 0.000 2.652 103 T HA -0.189 4.161 4.350 0.000 0.000 0.267 103 T C 2.098 176.823 174.700 0.042 0.000 1.039 103 T CA 1.618 63.742 62.100 0.040 0.000 1.153 103 T CB -0.388 68.484 68.868 0.007 0.000 0.863 103 T HN 0.253 nan 8.240 nan 0.000 0.428 104 Q N 0.367 120.186 119.800 0.032 0.000 2.061 104 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 104 Q C 1.978 178.018 176.000 0.066 0.000 0.984 104 Q CA 2.134 57.952 55.803 0.026 0.000 0.846 104 Q CB -0.532 28.209 28.738 0.005 0.000 0.902 104 Q HN 0.781 nan 8.270 nan 0.000 0.421 105 H N -0.462 118.623 119.070 0.025 0.000 2.321 105 H HA -0.031 4.525 4.556 0.000 0.000 0.300 105 H C 1.766 177.105 175.328 0.017 0.000 1.087 105 H CA 1.883 57.950 56.048 0.031 0.000 1.319 105 H CB 0.165 29.957 29.762 0.049 0.000 1.379 105 H HN 0.075 nan 8.280 nan 0.000 0.501 106 R N 0.571 121.131 120.500 0.100 0.000 2.083 106 R HA -0.135 4.205 4.340 0.000 0.000 0.237 106 R C 2.560 178.840 176.300 -0.035 0.000 1.137 106 R CA 1.215 57.332 56.100 0.028 0.000 0.951 106 R CB -1.252 29.084 30.300 0.060 0.000 0.851 106 R HN 0.426 nan 8.270 nan 0.000 0.434 107 L N 1.477 122.688 121.223 -0.019 0.000 1.989 107 L HA -0.231 4.110 4.340 0.000 0.000 0.211 107 L C 1.365 178.199 176.870 -0.059 0.000 1.071 107 L CA 2.084 56.905 54.840 -0.031 0.000 0.749 107 L CB -0.653 41.393 42.059 -0.021 0.000 0.890 107 L HN 0.133 nan 8.230 nan 0.000 0.431 108 D N -0.445 119.908 120.400 -0.079 0.000 2.149 108 D HA -0.249 4.391 4.640 0.000 0.000 0.198 108 D C 2.151 178.368 176.300 -0.138 0.000 0.990 108 D CA 1.148 55.086 54.000 -0.103 0.000 0.839 108 D CB -0.032 40.701 40.800 -0.112 0.000 0.948 108 D HN 0.345 nan 8.370 nan 0.000 0.460 109 Q N -0.821 118.863 119.800 -0.193 0.000 2.451 109 Q HA 0.166 4.507 4.340 0.000 0.000 0.206 109 Q C 1.134 177.080 176.000 -0.090 0.000 0.947 109 Q CA 0.845 56.545 55.803 -0.172 0.000 0.937 109 Q CB 0.222 28.823 28.738 -0.228 0.000 1.025 109 Q HN 0.318 nan 8.270 nan 0.000 0.511 110 G N -0.157 108.601 108.800 -0.069 0.000 2.159 110 G HA2 -0.332 3.628 3.960 0.000 0.000 0.256 110 G HA3 -0.332 3.628 3.960 0.000 0.000 0.256 110 G C 0.565 175.448 174.900 -0.029 0.000 0.977 110 G CA 0.526 45.600 45.100 -0.043 0.000 0.652 110 G HN 0.496 nan 8.290 nan 0.000 0.531 111 E N -0.420 119.763 120.200 -0.028 0.000 2.285 111 E HA 0.228 4.578 4.350 0.000 0.000 0.194 111 E C 1.542 178.139 176.600 -0.004 0.000 0.997 111 E CA 1.099 57.493 56.400 -0.010 0.000 0.845 111 E CB 0.152 29.852 29.700 0.001 0.000 0.782 111 E HN 0.914 nan 8.360 nan 0.000 0.491 112 I N -3.037 117.529 120.570 -0.007 0.000 3.174 112 I HA 0.444 4.614 4.170 0.000 0.000 0.313 112 I C -0.218 175.894 176.117 -0.008 0.000 1.155 112 I CA -1.254 60.045 61.300 -0.003 0.000 0.977 112 I CB 2.109 40.111 38.000 0.004 0.000 1.248 112 I HN -0.228 nan 8.210 nan 0.000 0.453 113 S N 1.817 117.514 115.700 -0.006 0.000 2.730 113 S HA 0.692 5.162 4.470 0.000 0.000 0.284 113 S C 1.041 175.636 174.600 -0.008 0.000 1.153 113 S CA -0.178 58.017 58.200 -0.008 0.000 0.995 113 S CB 1.564 64.761 63.200 -0.005 0.000 1.058 113 S HN 1.028 nan 8.310 nan 0.000 0.552 114 A N 0.876 123.690 122.820 -0.010 0.000 1.933 114 A HA 0.130 4.450 4.320 0.000 0.000 0.218 114 A C 2.098 179.680 177.584 -0.003 0.000 1.175 114 A CA 1.723 53.754 52.037 -0.009 0.000 0.628 114 A CB -1.754 17.241 19.000 -0.010 0.000 0.814 114 A HN 1.146 nan 8.150 nan 0.000 0.444 115 G N -0.624 108.175 108.800 -0.002 0.000 2.443 115 G HA2 -0.146 3.814 3.960 0.000 0.000 0.219 115 G HA3 -0.146 3.814 3.960 0.000 0.000 0.219 115 G C 1.066 175.966 174.900 0.001 0.000 1.131 115 G CA 1.117 46.218 45.100 0.000 0.000 0.775 115 G HN 0.469 nan 8.290 nan 0.000 0.547 116 D N 0.878 121.279 120.400 0.001 0.000 2.162 116 D HA 0.080 4.720 4.640 0.000 0.000 0.203 116 D C 2.791 179.094 176.300 0.005 0.000 0.967 116 D CA 0.979 54.981 54.000 0.004 0.000 0.840 116 D CB -0.328 40.475 40.800 0.004 0.000 0.972 116 D HN 0.273 nan 8.370 nan 0.000 0.482 117 A N 1.396 124.217 122.820 0.002 0.000 1.858 117 A HA -0.046 4.274 4.320 0.000 0.000 0.216 117 A C 2.333 179.919 177.584 0.003 0.000 1.190 117 A CA 2.275 54.312 52.037 0.001 0.000 0.617 117 A CB -0.870 18.127 19.000 -0.005 0.000 0.827 117 A HN 0.215 nan 8.150 nan 0.000 0.443 118 A N -0.556 122.265 122.820 0.002 0.000 1.873 118 A HA -0.100 4.220 4.320 0.000 0.000 0.218 118 A C 2.263 179.850 177.584 0.004 0.000 1.193 118 A CA 2.049 54.087 52.037 0.002 0.000 0.629 118 A CB -1.204 17.794 19.000 -0.003 0.000 0.826 118 A HN 0.453 nan 8.150 nan 0.000 0.447 119 V N -0.416 119.501 119.914 0.006 0.000 2.282 119 V HA -0.267 3.853 4.120 0.000 0.000 0.249 119 V C 2.604 178.712 176.094 0.023 0.000 1.057 119 V CA 2.219 64.526 62.300 0.012 0.000 1.032 119 V CB -0.643 31.186 31.823 0.011 0.000 0.645 119 V HN 0.406 nan 8.190 nan 0.000 0.447 120 V N -1.166 118.760 119.914 0.019 0.000 2.379 120 V HA -0.242 3.878 4.120 0.000 0.000 0.245 120 V C 2.426 178.535 176.094 0.025 0.000 1.044 120 V CA 1.696 64.008 62.300 0.020 0.000 1.036 120 V CB -0.555 31.276 31.823 0.013 0.000 0.664 120 V HN 0.388 nan 8.190 nan 0.000 0.453 121 M N 0.009 119.622 119.600 0.022 0.000 2.086 121 M HA -0.141 4.339 4.480 0.000 0.000 0.261 121 M C 2.351 178.703 176.300 0.087 0.000 1.067 121 M CA 2.056 57.374 55.300 0.031 0.000 1.116 121 M CB -1.612 31.002 32.600 0.022 0.000 1.348 121 M HN 0.408 nan 8.290 nan 0.000 0.407 122 T N 0.037 114.646 114.554 0.091 0.000 2.684 122 T HA -0.140 4.210 4.350 0.000 0.000 0.267 122 T C 2.158 177.008 174.700 0.251 0.000 1.036 122 T CA 1.963 64.167 62.100 0.174 0.000 1.148 122 T CB -0.316 68.571 68.868 0.032 0.000 0.863 122 T HN 0.333 nan 8.240 nan 0.000 0.436 123 S N 0.487 116.269 115.700 0.137 0.000 2.368 123 S HA -0.019 4.452 4.470 0.000 0.000 0.225 123 S C 2.447 177.104 174.600 0.095 0.000 1.030 123 S CA 1.072 59.340 58.200 0.114 0.000 0.999 123 S CB -0.489 62.753 63.200 0.071 0.000 0.844 123 S HN 0.562 nan 8.310 nan 0.000 0.459 124 A N 0.904 123.762 122.820 0.064 0.000 1.933 124 A HA -0.098 4.222 4.320 0.000 0.000 0.218 124 A C 2.118 179.707 177.584 0.008 0.000 1.175 124 A CA 1.209 53.258 52.037 0.020 0.000 0.628 124 A CB -0.574 18.415 19.000 -0.018 0.000 0.814 124 A HN 0.430 nan 8.150 nan 0.000 0.444 125 Q N -0.428 119.407 119.800 0.058 0.000 2.170 125 Q HA -0.089 4.251 4.340 0.000 0.000 0.203 125 Q C 2.060 178.016 176.000 -0.074 0.000 0.976 125 Q CA 0.889 56.705 55.803 0.021 0.000 0.858 125 Q CB -0.360 28.502 28.738 0.206 0.000 0.907 125 Q HN 0.645 nan 8.270 nan 0.000 0.433 126 I N 0.418 120.989 120.570 0.002 0.000 2.315 126 I HA -0.198 3.972 4.170 0.000 0.000 0.248 126 I C 1.848 178.003 176.117 0.062 0.000 1.117 126 I CA 1.246 62.530 61.300 -0.028 0.000 1.404 126 I CB -0.929 37.122 38.000 0.084 0.000 1.071 126 I HN 0.171 nan 8.210 nan 0.000 0.419 127 T N 0.868 115.492 114.554 0.117 0.000 2.812 127 T HA -0.107 4.243 4.350 0.000 0.000 0.264 127 T C 1.994 176.898 174.700 0.340 0.000 1.042 127 T CA 1.008 63.262 62.100 0.257 0.000 1.140 127 T CB -0.039 68.937 68.868 0.180 0.000 0.870 127 T HN 0.113 nan 8.240 nan 0.000 0.445 128 M N 1.119 120.791 119.600 0.120 0.000 2.108 128 M HA 0.012 4.492 4.480 0.000 0.000 0.261 128 M C 2.626 179.174 176.300 0.415 0.000 1.066 128 M CA 1.435 56.767 55.300 0.054 0.000 1.107 128 M CB -1.501 30.899 32.600 -0.333 0.000 1.356 128 M HN 0.386 nan 8.290 nan 0.000 0.406 129 G N -0.931 107.994 108.800 0.208 0.000 2.880 129 G HA2 -0.060 3.900 3.960 0.000 0.000 0.209 129 G HA3 -0.060 3.900 3.960 0.000 0.000 0.209 129 G C 1.521 176.553 174.900 0.220 0.000 1.157 129 G CA -0.046 45.209 45.100 0.258 0.000 0.779 129 G HN 0.250 nan 8.290 nan 0.000 0.539 130 M N 1.410 121.074 119.600 0.107 0.000 2.082 130 M HA -0.054 4.426 4.480 0.000 0.000 0.258 130 M C -0.686 175.512 176.300 -0.170 0.000 1.069 130 M CA 1.661 56.924 55.300 -0.062 0.000 1.102 130 M CB -1.118 31.412 32.600 -0.117 0.000 1.336 130 M HN 0.050 nan 8.290 nan 0.000 0.404 131 P HA -0.115 nan 4.420 nan 0.000 0.220 131 P C 0.828 178.081 177.300 -0.078 0.000 1.148 131 P CA 1.262 64.189 63.100 -0.290 0.000 0.803 131 P CB -0.304 31.116 31.700 -0.466 0.000 0.782 132 Y N -0.081 120.260 120.300 0.069 0.000 2.163 132 Y HA -0.090 4.460 4.550 0.000 0.000 0.288 132 Y C 2.626 178.500 175.900 -0.042 0.000 1.136 132 Y CA 1.351 59.465 58.100 0.022 0.000 1.147 132 Y CB -1.418 37.049 38.460 0.012 0.000 0.987 132 Y HN -0.108 nan 8.280 nan 0.000 0.509 133 A N 0.080 122.965 122.820 0.109 0.000 1.877 133 A HA -0.166 4.154 4.320 0.000 0.000 0.216 133 A C 2.345 179.939 177.584 0.016 0.000 1.186 133 A CA 2.297 54.352 52.037 0.030 0.000 0.620 133 A CB -1.434 17.573 19.000 0.012 0.000 0.822 133 A HN 0.321 nan 8.150 nan 0.000 0.443 134 V N -2.370 117.548 119.914 0.008 0.000 2.343 134 V HA -0.199 3.921 4.120 0.000 0.000 0.247 134 V C 2.260 178.379 176.094 0.042 0.000 1.051 134 V CA 2.623 64.931 62.300 0.014 0.000 1.036 134 V CB -2.007 29.811 31.823 -0.008 0.000 0.654 134 V HN 0.422 nan 8.190 nan 0.000 0.451 135 T N 0.152 114.743 114.554 0.063 0.000 2.684 135 T HA -0.234 4.116 4.350 0.000 0.000 0.267 135 T C 1.837 176.577 174.700 0.066 0.000 1.036 135 T CA 2.009 64.159 62.100 0.083 0.000 1.148 135 T CB -0.578 68.326 68.868 0.060 0.000 0.863 135 T HN 0.729 nan 8.240 nan 0.000 0.436 136 D N 0.985 121.400 120.400 0.025 0.000 2.097 136 D HA -0.106 4.534 4.640 0.000 0.000 0.195 136 D C 2.325 178.645 176.300 0.033 0.000 0.989 136 D CA 1.328 55.330 54.000 0.003 0.000 0.827 136 D CB -0.054 40.707 40.800 -0.065 0.000 0.966 136 D HN 0.382 nan 8.370 nan 0.000 0.456 137 A N 0.417 123.254 122.820 0.029 0.000 1.969 137 A HA -0.073 4.247 4.320 0.000 0.000 0.218 137 A C 2.439 180.052 177.584 0.049 0.000 1.169 137 A CA 0.859 52.915 52.037 0.032 0.000 0.635 137 A CB -0.474 18.540 19.000 0.023 0.000 0.810 137 A HN 0.247 nan 8.150 nan 0.000 0.445 138 V N -0.720 119.235 119.914 0.067 0.000 3.129 138 V HA -0.070 4.050 4.120 0.000 0.000 0.259 138 V C 2.213 178.401 176.094 0.156 0.000 1.116 138 V CA 1.549 63.905 62.300 0.092 0.000 1.127 138 V CB 0.173 32.048 31.823 0.087 0.000 0.742 138 V HN 0.602 nan 8.190 nan 0.000 0.474 139 L N 0.231 121.546 121.223 0.154 0.000 2.249 139 L HA 0.277 4.618 4.340 0.000 0.000 0.207 139 L C 2.418 179.410 176.870 0.202 0.000 1.090 139 L CA 1.925 56.895 54.840 0.215 0.000 0.802 139 L CB -0.659 41.506 42.059 0.177 0.000 0.947 139 L HN 0.169 nan 8.230 nan 0.000 0.453 140 A N 1.415 124.305 122.820 0.117 0.000 1.915 140 A HA -0.182 4.138 4.320 0.000 0.000 0.220 140 A C -0.009 177.605 177.584 0.051 0.000 1.198 140 A CA 2.299 54.383 52.037 0.080 0.000 0.647 140 A CB -2.343 16.685 19.000 0.047 0.000 0.825 140 A HN 0.549 nan 8.150 nan 0.000 0.456 141 P HA -0.109 nan 4.420 nan 0.000 0.230 141 P C 0.390 177.602 177.300 -0.146 0.000 1.158 141 P CA 1.419 64.457 63.100 -0.103 0.000 0.769 141 P CB -0.310 31.279 31.700 -0.184 0.000 0.807 142 H N -1.124 117.977 119.070 0.051 0.000 2.562 142 H HA 0.146 4.703 4.556 0.000 0.000 0.267 142 H C 0.904 176.273 175.328 0.068 0.000 0.959 142 H CA -0.300 55.780 56.048 0.055 0.000 1.204 142 H CB 0.116 29.910 29.762 0.054 0.000 1.430 142 H HN 0.011 nan 8.280 nan 0.000 0.545 143 I N 1.961 122.640 120.570 0.181 0.000 2.471 143 I HA 0.122 4.292 4.170 0.000 0.000 0.286 143 I C 1.291 177.483 176.117 0.125 0.000 1.079 143 I CA 0.308 61.699 61.300 0.151 0.000 1.398 143 I CB 0.545 38.630 38.000 0.141 0.000 1.403 143 I HN 0.205 nan 8.210 nan 0.000 0.530 144 G N 4.592 113.475 108.800 0.139 0.000 2.782 144 G HA2 0.609 4.569 3.960 0.000 0.000 0.201 144 G HA3 0.609 4.569 3.960 0.000 0.000 0.201 144 G C 0.106 175.093 174.900 0.145 0.000 1.374 144 G CA -0.486 44.699 45.100 0.142 0.000 1.039 144 G HN 0.720 nan 8.290 nan 0.000 0.576 145 G N -0.992 107.918 108.800 0.182 0.000 2.507 145 G HA2 0.464 4.424 3.960 0.000 0.000 0.271 145 G HA3 0.464 4.424 3.960 0.000 0.000 0.271 145 G C -0.189 174.787 174.900 0.128 0.000 1.189 145 G CA -0.393 44.804 45.100 0.161 0.000 0.859 145 G HN 0.525 nan 8.290 nan 0.000 0.542 146 E N -0.242 120.012 120.200 0.090 0.000 2.414 146 E HA 0.262 4.612 4.350 0.000 0.000 0.263 146 E C 0.868 177.449 176.600 -0.031 0.000 1.000 146 E CA 0.251 56.673 56.400 0.037 0.000 0.914 146 E CB 1.320 31.064 29.700 0.072 0.000 0.948 146 E HN 0.462 nan 8.360 nan 0.000 0.444 147 A N 3.132 125.861 122.820 -0.152 0.000 1.944 147 A HA 0.477 4.797 4.320 0.000 0.000 0.209 147 A C 0.793 178.325 177.584 -0.087 0.000 1.328 147 A CA 0.997 52.896 52.037 -0.230 0.000 0.693 147 A CB 0.427 19.112 19.000 -0.524 0.000 0.994 147 A HN 0.679 nan 8.150 nan 0.000 0.485 155 P HA 0.474 nan 4.420 nan 0.000 0.267 155 P C 1.010 178.301 177.300 -0.015 0.000 1.200 155 P CA 0.622 63.710 63.100 -0.020 0.000 0.772 155 P CB 0.869 32.553 31.700 -0.026 0.000 0.855 156 A N 2.148 124.963 122.820 -0.008 0.000 2.016 156 A HA 0.125 4.445 4.320 0.000 0.000 0.217 156 A C 0.521 178.095 177.584 -0.017 0.000 1.162 156 A CA 1.073 53.107 52.037 -0.006 0.000 0.662 156 A CB -0.362 18.642 19.000 0.006 0.000 0.812 156 A HN 0.482 nan 8.150 nan 0.000 0.450 157 L N -1.582 119.628 121.223 -0.022 0.000 2.513 157 L HA 0.553 4.893 4.340 0.000 0.000 0.261 157 L C -1.338 175.506 176.870 -0.042 0.000 0.945 157 L CA 0.136 54.954 54.840 -0.038 0.000 0.848 157 L CB 2.344 44.377 42.059 -0.044 0.000 1.334 157 L HN -0.068 nan 8.230 nan 0.000 0.407 158 T N 5.347 119.865 114.554 -0.059 0.000 2.841 158 T HA 0.603 4.953 4.350 0.000 0.000 0.285 158 T C -0.769 173.863 174.700 -0.112 0.000 0.991 158 T CA -0.319 61.742 62.100 -0.065 0.000 0.966 158 T CB 1.034 69.868 68.868 -0.056 0.000 0.962 158 T HN 0.419 nan 8.240 nan 0.000 0.438 159 L N 4.366 125.498 121.223 -0.151 0.000 2.287 159 L HA 0.546 4.886 4.340 0.000 0.000 0.287 159 L C -0.578 176.094 176.870 -0.329 0.000 1.022 159 L CA -1.002 53.636 54.840 -0.336 0.000 0.814 159 L CB 1.214 42.977 42.059 -0.492 0.000 1.217 159 L HN 0.435 nan 8.230 nan 0.000 0.420 160 I N 4.027 124.416 120.570 -0.302 0.000 2.328 160 I HA 0.306 4.476 4.170 0.000 0.000 0.287 160 I C -0.169 175.849 176.117 -0.166 0.000 1.012 160 I CA -0.202 61.032 61.300 -0.110 0.000 1.195 160 I CB 0.933 38.953 38.000 0.033 0.000 1.350 160 I HN 0.322 nan 8.210 nan 0.000 0.464 161 F N 3.863 123.726 119.950 -0.145 0.000 2.397 161 F HA 0.278 4.805 4.527 0.000 0.000 0.331 161 F C 1.036 176.869 175.800 0.054 0.000 1.090 161 F CA -0.451 57.460 58.000 -0.149 0.000 1.065 161 F CB 1.036 39.868 39.000 -0.280 0.000 1.184 161 F HN 0.337 nan 8.300 nan 0.000 0.499 162 D N 4.204 124.757 120.400 0.256 0.000 2.467 162 D HA 0.313 4.953 4.640 0.000 0.000 0.220 162 D C -0.394 176.170 176.300 0.440 0.000 1.103 162 D CA 0.049 54.229 54.000 0.300 0.000 0.886 162 D CB 0.183 41.086 40.800 0.171 0.000 1.025 162 D HN 0.569 nan 8.370 nan 0.000 0.514 163 R N 1.158 121.917 120.500 0.432 0.000 1.344 163 R HA -0.171 4.169 4.340 0.000 0.000 0.438 163 R C -0.394 176.161 176.300 0.424 0.000 1.330 163 R CA -0.068 56.257 56.100 0.374 0.000 1.237 163 R CB -0.730 29.710 30.300 0.234 0.000 3.375 163 R HN 0.613 nan 8.270 nan 0.000 0.516 164 H N 2.008 121.142 119.070 0.107 0.000 2.651 164 H HA 0.265 4.821 4.556 0.000 0.000 0.353 164 H C -1.900 173.295 175.328 -0.223 0.000 1.178 164 H CA -2.220 53.769 56.048 -0.099 0.000 1.224 164 H CB 2.116 31.669 29.762 -0.349 0.000 1.702 164 H HN 0.187 nan 8.280 nan 0.000 0.550 165 P HA -0.160 nan 4.420 nan 0.000 0.217 165 P C 1.656 178.905 177.300 -0.085 0.000 1.148 165 P CA 1.931 64.873 63.100 -0.264 0.000 0.828 165 P CB -0.112 31.401 31.700 -0.312 0.000 0.783 166 I N -4.431 116.227 120.570 0.145 0.000 2.756 166 I HA -0.120 4.050 4.170 0.000 0.000 0.262 166 I C 1.883 178.013 176.117 0.022 0.000 1.225 166 I CA 1.281 62.622 61.300 0.069 0.000 1.472 166 I CB -0.897 37.126 38.000 0.039 0.000 1.094 166 I HN -0.179 nan 8.210 nan 0.000 0.454 167 A N 1.818 124.663 122.820 0.042 0.000 1.873 167 A HA 0.043 4.364 4.320 0.000 0.000 0.215 167 A C 2.553 180.221 177.584 0.141 0.000 1.186 167 A CA 1.882 54.016 52.037 0.160 0.000 0.616 167 A CB -0.902 18.214 19.000 0.193 0.000 0.823 167 A HN 0.573 nan 8.150 nan 0.000 0.442 168 A N -1.065 121.727 122.820 -0.046 0.000 2.021 168 A HA 0.272 4.592 4.320 0.000 0.000 0.216 168 A C 1.977 179.493 177.584 -0.113 0.000 1.163 168 A CA 1.009 53.008 52.037 -0.063 0.000 0.676 168 A CB -0.327 18.616 19.000 -0.095 0.000 0.818 168 A HN 0.422 nan 8.150 nan 0.000 0.453 169 L N -1.488 119.668 121.223 -0.110 0.000 2.477 169 L HA 0.165 4.506 4.340 0.000 0.000 0.220 169 L C 1.923 178.826 176.870 0.056 0.000 1.106 169 L CA 0.393 55.155 54.840 -0.130 0.000 0.851 169 L CB 0.338 42.337 42.059 -0.099 0.000 0.994 169 L HN 0.495 nan 8.230 nan 0.000 0.462 170 L N -2.981 118.270 121.223 0.047 0.000 2.598 170 L HA 0.128 4.468 4.340 0.000 0.000 0.205 170 L C 2.026 178.890 176.870 -0.010 0.000 1.054 170 L CA 0.927 55.794 54.840 0.045 0.000 0.934 170 L CB -0.232 41.815 42.059 -0.021 0.000 1.704 170 L HN -0.043 nan 8.230 nan 0.000 0.491 171 C N -0.089 119.140 119.300 -0.119 0.000 2.462 171 C HA -0.089 4.371 4.460 0.000 0.000 0.278 171 C C 2.520 177.362 174.990 -0.247 0.000 1.253 171 C CA 1.067 59.891 59.018 -0.323 0.000 1.713 171 C CB -1.145 26.163 27.740 -0.720 0.000 2.049 171 C HN 0.626 nan 8.230 nan 0.000 0.477 172 Y N 1.141 121.428 120.300 -0.021 0.000 2.242 172 Y HA -0.046 4.504 4.550 0.000 0.000 0.291 172 Y C -0.093 175.832 175.900 0.041 0.000 1.137 172 Y CA 1.582 59.692 58.100 0.017 0.000 1.181 172 Y CB -1.787 36.670 38.460 -0.005 0.000 0.989 172 Y HN 0.326 nan 8.280 nan 0.000 0.527 173 P HA -0.161 nan 4.420 nan 0.000 0.216 173 P C 1.446 178.839 177.300 0.156 0.000 1.153 173 P CA 2.248 65.486 63.100 0.229 0.000 0.844 173 P CB -0.077 31.862 31.700 0.398 0.000 0.787 174 A N 0.012 122.898 122.820 0.111 0.000 1.902 174 A HA -0.152 4.168 4.320 0.000 0.000 0.217 174 A C 2.284 179.906 177.584 0.063 0.000 1.181 174 A CA 2.174 54.271 52.037 0.101 0.000 0.623 174 A CB -1.627 17.384 19.000 0.018 0.000 0.818 174 A HN 0.187 nan 8.150 nan 0.000 0.443 175 A N -0.758 122.044 122.820 -0.029 0.000 1.898 175 A HA -0.107 4.213 4.320 0.000 0.000 0.216 175 A C 2.196 179.759 177.584 -0.034 0.000 1.181 175 A CA 1.307 53.303 52.037 -0.068 0.000 0.620 175 A CB -0.392 18.529 19.000 -0.133 0.000 0.819 175 A HN 0.363 nan 8.150 nan 0.000 0.442 176 R N -1.458 119.055 120.500 0.022 0.000 2.115 176 R HA -0.118 4.222 4.340 0.000 0.000 0.230 176 R C 1.987 178.299 176.300 0.019 0.000 1.111 176 R CA 1.539 57.651 56.100 0.020 0.000 0.976 176 R CB -1.031 29.300 30.300 0.052 0.000 0.870 176 R HN 0.779 nan 8.270 nan 0.000 0.445 177 Y N 1.157 121.429 120.300 -0.046 0.000 2.145 177 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 177 Y C 1.855 177.706 175.900 -0.080 0.000 1.145 177 Y CA 1.111 59.172 58.100 -0.064 0.000 1.148 177 Y CB -0.503 37.913 38.460 -0.073 0.000 0.981 177 Y HN -0.143 nan 8.280 nan 0.000 0.507 178 L N 0.179 121.092 121.223 -0.517 0.000 2.127 178 L HA -0.218 4.122 4.340 0.000 0.000 0.211 178 L C 2.092 178.761 176.870 -0.334 0.000 1.089 178 L CA 1.563 56.079 54.840 -0.540 0.000 0.757 178 L CB -1.109 40.779 42.059 -0.285 0.000 0.899 178 L HN 0.384 nan 8.230 nan 0.000 0.434 179 M N -1.214 118.262 119.600 -0.207 0.000 2.618 179 M HA 0.169 4.649 4.480 0.000 0.000 0.240 179 M C 1.524 177.750 176.300 -0.123 0.000 1.123 179 M CA 0.846 56.068 55.300 -0.130 0.000 1.060 179 M CB -1.188 31.368 32.600 -0.074 0.000 1.535 179 M HN 0.400 nan 8.290 nan 0.000 0.507 180 G N 0.635 109.339 108.800 -0.161 0.000 2.148 180 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 180 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 180 G C 0.637 175.508 174.900 -0.047 0.000 0.981 180 G CA 0.669 45.704 45.100 -0.109 0.000 0.670 180 G HN 0.561 nan 8.290 nan 0.000 0.528 181 S N -1.167 114.514 115.700 -0.031 0.000 2.602 181 S HA 0.751 5.221 4.470 0.000 0.000 0.240 181 S C 0.397 175.005 174.600 0.014 0.000 0.992 181 S CA 0.054 58.248 58.200 -0.010 0.000 0.971 181 S CB 0.457 63.645 63.200 -0.019 0.000 0.855 181 S HN 0.492 nan 8.310 nan 0.000 0.481 182 M N 1.889 121.515 119.600 0.043 0.000 2.471 182 M HA 0.293 4.774 4.480 0.000 0.000 0.284 182 M C -1.147 175.224 176.300 0.118 0.000 1.203 182 M CA -0.303 55.029 55.300 0.054 0.000 0.915 182 M CB 2.640 35.276 32.600 0.060 0.000 1.734 182 M HN 0.293 nan 8.290 nan 0.000 0.485 183 T N -1.550 113.027 114.554 0.038 0.000 2.913 183 T HA 0.459 4.809 4.350 0.000 0.000 0.287 183 T C -1.906 172.730 174.700 -0.106 0.000 1.008 183 T CA -1.446 60.669 62.100 0.024 0.000 1.067 183 T CB 1.018 69.865 68.868 -0.034 0.000 0.996 183 T HN 0.476 nan 8.240 nan 0.000 0.513 184 P HA -0.083 nan 4.420 nan 0.000 0.223 184 P C 1.042 178.158 177.300 -0.307 0.000 1.151 184 P CA 0.944 63.721 63.100 -0.538 0.000 0.787 184 P CB 0.224 31.520 31.700 -0.673 0.000 0.788 185 Q N 0.398 120.039 119.800 -0.264 0.000 2.119 185 Q HA -0.022 4.318 4.340 0.000 0.000 0.201 185 Q C 2.498 178.427 176.000 -0.119 0.000 0.972 185 Q CA 1.937 57.641 55.803 -0.166 0.000 0.847 185 Q CB -1.140 27.574 28.738 -0.040 0.000 0.903 185 Q HN 0.215 nan 8.270 nan 0.000 0.433 186 A N 0.065 122.772 122.820 -0.188 0.000 1.930 186 A HA -0.118 4.202 4.320 0.000 0.000 0.217 186 A C 2.294 179.587 177.584 -0.486 0.000 1.175 186 A CA 1.262 53.098 52.037 -0.335 0.000 0.627 186 A CB -0.729 18.054 19.000 -0.361 0.000 0.815 186 A HN 0.215 nan 8.150 nan 0.000 0.443 187 V N 0.237 119.969 119.914 -0.303 0.000 2.287 187 V HA -0.276 3.844 4.120 0.000 0.000 0.248 187 V C 2.509 178.550 176.094 -0.088 0.000 1.053 187 V CA 2.026 64.242 62.300 -0.140 0.000 1.027 187 V CB -0.785 31.051 31.823 0.021 0.000 0.646 187 V HN 0.578 nan 8.190 nan 0.000 0.447 188 L N -0.236 120.896 121.223 -0.153 0.000 2.275 188 L HA -0.114 4.227 4.340 0.000 0.000 0.215 188 L C 2.615 179.462 176.870 -0.038 0.000 1.119 188 L CA 1.102 55.841 54.840 -0.167 0.000 0.790 188 L CB -0.669 41.275 42.059 -0.192 0.000 0.919 188 L HN 0.381 nan 8.230 nan 0.000 0.443 189 A N 0.020 122.818 122.820 -0.037 0.000 1.872 189 A HA -0.175 4.145 4.320 0.000 0.000 0.214 189 A C 2.007 179.686 177.584 0.158 0.000 1.187 189 A CA 1.135 53.186 52.037 0.023 0.000 0.614 189 A CB -0.598 18.373 19.000 -0.048 0.000 0.826 189 A HN 0.234 nan 8.150 nan 0.000 0.442 190 F N 0.346 120.296 119.950 0.000 0.000 2.095 190 F HA -0.153 4.374 4.527 0.000 0.000 0.298 190 F C 2.609 178.402 175.800 -0.013 0.000 1.104 190 F CA 0.976 58.978 58.000 0.002 0.000 1.232 190 F CB -1.234 37.771 39.000 0.009 0.000 0.987 190 F HN 0.029 nan 8.300 nan 0.000 0.475 191 V N 0.152 120.164 119.914 0.163 0.000 2.392 191 V HA -0.304 3.816 4.120 0.000 0.000 0.249 191 V C 2.616 178.731 176.094 0.035 0.000 1.059 191 V CA 1.707 64.034 62.300 0.044 0.000 1.051 191 V CB -1.481 30.302 31.823 -0.067 0.000 0.658 191 V HN 0.345 nan 8.190 nan 0.000 0.455 192 A N -0.748 122.100 122.820 0.047 0.000 2.070 192 A HA -0.049 4.271 4.320 0.000 0.000 0.220 192 A C 2.013 179.628 177.584 0.051 0.000 1.159 192 A CA 1.355 53.419 52.037 0.046 0.000 0.656 192 A CB -0.374 18.657 19.000 0.052 0.000 0.800 192 A HN 0.554 nan 8.150 nan 0.000 0.453 193 L N -0.353 120.913 121.223 0.072 0.000 2.640 193 L HA 0.286 4.626 4.340 0.000 0.000 0.230 193 L C -0.028 176.860 176.870 0.031 0.000 1.123 193 L CA -0.389 54.485 54.840 0.056 0.000 0.900 193 L CB 0.015 42.122 42.059 0.080 0.000 1.146 193 L HN 0.238 nan 8.230 nan 0.000 0.484 194 I N 3.067 123.654 120.570 0.029 0.000 2.668 194 I HA 0.013 4.183 4.170 0.000 0.000 0.285 194 I C -1.568 174.556 176.117 0.013 0.000 1.168 194 I CA -1.400 59.909 61.300 0.015 0.000 1.424 194 I CB 0.414 38.424 38.000 0.016 0.000 1.377 194 I HN -0.095 nan 8.210 nan 0.000 0.560 195 P HA 0.144 nan 4.420 nan 0.000 0.269 195 P C -2.521 174.786 177.300 0.013 0.000 1.215 195 P CA -1.307 61.796 63.100 0.004 0.000 0.780 195 P CB -0.362 31.331 31.700 -0.012 0.000 0.898 196 P HA 0.010 nan 4.420 nan 0.000 0.262 196 P C -0.163 177.150 177.300 0.022 0.000 1.182 196 P CA 0.700 63.810 63.100 0.017 0.000 0.761 196 P CB -0.197 31.513 31.700 0.016 0.000 0.795 197 T N 4.870 119.435 114.554 0.018 0.000 2.751 197 T HA 0.144 4.494 4.350 0.000 0.000 0.290 197 T C 0.662 175.380 174.700 0.030 0.000 0.919 197 T CA -0.121 61.989 62.100 0.017 0.000 1.136 197 T CB -0.398 68.457 68.868 -0.022 0.000 0.875 197 T HN 0.183 nan 8.240 nan 0.000 0.532 198 L N 5.544 126.800 121.223 0.055 0.000 2.452 198 L HA 0.258 4.598 4.340 0.000 0.000 0.267 198 L C -1.843 175.081 176.870 0.089 0.000 1.188 198 L CA -2.083 52.804 54.840 0.078 0.000 0.821 198 L CB -0.000 42.124 42.059 0.108 0.000 1.102 198 L HN 0.316 nan 8.230 nan 0.000 0.470 199 P HA 0.046 nan 4.420 nan 0.000 0.268 199 P C 0.339 177.744 177.300 0.176 0.000 1.205 199 P CA 0.502 63.678 63.100 0.127 0.000 0.771 199 P CB 0.648 32.418 31.700 0.118 0.000 0.858 200 G N 1.527 110.483 108.800 0.259 0.000 2.225 200 G HA2 -0.211 3.750 3.960 0.000 0.000 0.264 200 G HA3 -0.211 3.750 3.960 0.000 0.000 0.264 200 G C 0.062 175.161 174.900 0.332 0.000 1.060 200 G CA -0.149 45.140 45.100 0.316 0.000 0.833 200 G HN 0.541 nan 8.290 nan 0.000 0.498 201 T N 1.824 116.536 114.554 0.264 0.000 2.863 201 T HA 0.335 4.685 4.350 0.000 0.000 0.299 201 T C 0.314 175.180 174.700 0.277 0.000 0.973 201 T CA -0.377 61.868 62.100 0.241 0.000 0.994 201 T CB 0.210 69.100 68.868 0.036 0.000 0.961 201 T HN 0.368 nan 8.240 nan 0.000 0.552 202 N N 4.258 123.214 118.700 0.427 0.000 2.422 202 N HA 0.304 5.044 4.740 0.000 0.000 0.266 202 N C -0.609 175.168 175.510 0.444 0.000 1.007 202 N CA -0.466 52.868 53.050 0.474 0.000 0.941 202 N CB 1.318 40.033 38.487 0.381 0.000 1.115 202 N HN 0.408 nan 8.380 nan 0.000 0.492 203 I N 2.310 123.108 120.570 0.380 0.000 2.378 203 I HA 0.292 4.462 4.170 0.000 0.000 0.291 203 I C 0.044 176.374 176.117 0.356 0.000 0.992 203 I CA -0.857 60.626 61.300 0.305 0.000 1.154 203 I CB 1.490 39.560 38.000 0.117 0.000 1.315 203 I HN 0.020 nan 8.210 nan 0.000 0.448 204 V N 7.313 127.419 119.914 0.319 0.000 2.333 204 V HA 0.397 4.517 4.120 0.000 0.000 0.274 204 V C 0.313 176.550 176.094 0.238 0.000 1.028 204 V CA -0.475 61.996 62.300 0.285 0.000 0.851 204 V CB 1.508 33.461 31.823 0.217 0.000 1.000 204 V HN 0.455 nan 8.190 nan 0.000 0.456 205 L N 4.060 125.409 121.223 0.210 0.000 2.343 205 L HA 0.745 5.085 4.340 0.000 0.000 0.275 205 L C 0.898 177.878 176.870 0.185 0.000 1.056 205 L CA -0.356 54.580 54.840 0.161 0.000 0.804 205 L CB 1.473 43.624 42.059 0.154 0.000 1.203 205 L HN 0.692 nan 8.230 nan 0.000 0.440 206 G N 0.909 109.817 108.800 0.180 0.000 2.389 206 G HA2 0.654 4.614 3.960 0.000 0.000 0.317 206 G HA3 0.654 4.614 3.960 0.000 0.000 0.317 206 G C -0.972 174.040 174.900 0.187 0.000 1.137 206 G CA -0.337 44.967 45.100 0.340 0.000 0.870 206 G HN 0.733 nan 8.290 nan 0.000 0.496 207 A N 0.700 123.651 122.820 0.217 0.000 2.350 207 A HA 0.838 5.158 4.320 0.000 0.000 0.324 207 A C -1.186 176.464 177.584 0.111 0.000 1.118 207 A CA -0.627 51.478 52.037 0.115 0.000 0.783 207 A CB 1.845 20.894 19.000 0.081 0.000 1.236 207 A HN 1.457 nan 8.150 nan 0.000 0.457 208 L N 2.704 123.957 121.223 0.050 0.000 2.751 208 L HA 0.493 4.833 4.340 0.000 0.000 0.261 208 L C -2.888 174.008 176.870 0.043 0.000 0.927 208 L CA -0.809 54.044 54.840 0.022 0.000 0.968 208 L CB 1.723 43.719 42.059 -0.105 0.000 1.432 208 L HN 0.474 nan 8.230 nan 0.000 0.439 209 P HA 0.052 nan 4.420 nan 0.000 0.264 209 P C 0.446 177.799 177.300 0.089 0.000 1.179 209 P CA 0.250 63.385 63.100 0.058 0.000 0.763 209 P CB 0.649 32.375 31.700 0.044 0.000 0.806 210 E N 2.403 122.653 120.200 0.083 0.000 2.058 210 E HA -0.287 4.063 4.350 0.000 0.000 0.194 210 E C 1.377 178.021 176.600 0.074 0.000 0.997 210 E CA 1.637 58.090 56.400 0.089 0.000 0.801 210 E CB -0.109 29.615 29.700 0.040 0.000 0.746 210 E HN 0.595 nan 8.360 nan 0.000 0.450 211 D N 0.284 120.713 120.400 0.049 0.000 2.123 211 D HA -0.254 4.386 4.640 0.000 0.000 0.196 211 D C 2.014 178.345 176.300 0.052 0.000 0.992 211 D CA 0.927 54.950 54.000 0.038 0.000 0.833 211 D CB -0.542 40.274 40.800 0.026 0.000 0.954 211 D HN 0.059 nan 8.370 nan 0.000 0.455 212 R N 0.101 120.639 120.500 0.063 0.000 2.096 212 R HA -0.137 4.203 4.340 0.000 0.000 0.235 212 R C 2.409 178.770 176.300 0.101 0.000 1.127 212 R CA 1.365 57.503 56.100 0.063 0.000 0.968 212 R CB -0.812 29.518 30.300 0.050 0.000 0.861 212 R HN 0.544 nan 8.270 nan 0.000 0.440 213 H N -0.734 118.332 119.070 -0.006 0.000 2.357 213 H HA -0.085 4.472 4.556 0.000 0.000 0.301 213 H C 1.915 177.225 175.328 -0.029 0.000 1.082 213 H CA 1.176 57.209 56.048 -0.026 0.000 1.342 213 H CB 0.240 29.980 29.762 -0.037 0.000 1.389 213 H HN 0.022 nan 8.280 nan 0.000 0.511 214 I N 1.441 122.053 120.570 0.070 0.000 2.163 214 I HA -0.280 3.890 4.170 0.000 0.000 0.243 214 I C 1.816 177.948 176.117 0.024 0.000 1.085 214 I CA 1.335 62.633 61.300 -0.004 0.000 1.347 214 I CB -0.591 37.404 38.000 -0.008 0.000 1.044 214 I HN 0.361 nan 8.210 nan 0.000 0.408 215 D N 0.040 120.465 120.400 0.041 0.000 2.097 215 D HA -0.139 4.502 4.640 0.000 0.000 0.195 215 D C 2.396 178.722 176.300 0.043 0.000 0.989 215 D CA 1.050 55.071 54.000 0.035 0.000 0.827 215 D CB -0.308 40.512 40.800 0.033 0.000 0.966 215 D HN 0.326 nan 8.370 nan 0.000 0.456 216 R N 0.160 120.699 120.500 0.065 0.000 2.073 216 R HA -0.056 4.284 4.340 0.000 0.000 0.234 216 R C 2.310 178.652 176.300 0.071 0.000 1.134 216 R CA 0.369 56.509 56.100 0.066 0.000 0.952 216 R CB -0.379 29.964 30.300 0.072 0.000 0.850 216 R HN 0.154 nan 8.270 nan 0.000 0.433 217 L N 0.815 122.091 121.223 0.088 0.000 2.043 217 L HA -0.182 4.158 4.340 0.000 0.000 0.212 217 L C 2.376 179.263 176.870 0.029 0.000 1.075 217 L CA 1.966 56.836 54.840 0.049 0.000 0.752 217 L CB -1.237 40.803 42.059 -0.031 0.000 0.891 217 L HN 0.209 nan 8.230 nan 0.000 0.432 218 A N -0.811 122.020 122.820 0.020 0.000 2.024 218 A HA -0.264 4.056 4.320 0.000 0.000 0.220 218 A C 2.354 179.946 177.584 0.013 0.000 1.164 218 A CA 1.998 54.042 52.037 0.011 0.000 0.643 218 A CB -0.293 18.713 19.000 0.010 0.000 0.806 218 A HN 0.346 nan 8.150 nan 0.000 0.451 219 K N -0.543 119.872 120.400 0.024 0.000 1.995 219 K HA 0.061 4.381 4.320 0.000 0.000 0.207 219 K C 1.826 178.444 176.600 0.030 0.000 1.041 219 K CA 1.428 57.730 56.287 0.025 0.000 0.942 219 K CB -0.318 32.199 32.500 0.029 0.000 0.731 219 K HN 0.230 nan 8.250 nan 0.000 0.439 220 R N 2.363 122.890 120.500 0.044 0.000 4.624 220 R HA 0.074 4.414 4.340 0.000 0.000 0.214 220 R C -0.204 176.136 176.300 0.068 0.000 2.026 220 R CA 0.207 56.342 56.100 0.059 0.000 1.676 220 R CB -1.430 28.912 30.300 0.071 0.000 1.291 220 R HN 0.286 nan 8.270 nan 0.000 0.739 221 Q N 0.284 120.103 119.800 0.032 0.000 2.368 221 Q HA 0.320 4.661 4.340 0.000 0.000 0.237 221 Q C -0.449 175.551 176.000 -0.001 0.000 0.987 221 Q CA -0.453 55.347 55.803 -0.004 0.000 0.896 221 Q CB 1.266 29.977 28.738 -0.045 0.000 1.241 221 Q HN 0.383 nan 8.270 nan 0.000 0.485 222 R N 1.587 122.063 120.500 -0.040 0.000 2.691 222 R HA 0.447 4.787 4.340 0.000 0.000 0.259 222 R C -2.323 173.960 176.300 -0.028 0.000 1.048 222 R CA -1.997 54.101 56.100 -0.004 0.000 1.086 222 R CB 0.345 30.651 30.300 0.009 0.000 1.166 222 R HN 0.376 nan 8.270 nan 0.000 0.526 223 P HA 0.171 nan 4.420 nan 0.000 0.281 223 P C -0.140 177.158 177.300 -0.003 0.000 1.286 223 P CA 0.242 63.344 63.100 0.003 0.000 0.772 223 P CB 0.917 32.633 31.700 0.026 0.000 0.862 224 G N 2.307 111.088 108.800 -0.031 0.000 2.195 224 G HA2 -0.210 3.751 3.960 0.000 0.000 0.224 224 G HA3 -0.210 3.751 3.960 0.000 0.000 0.224 224 G C 0.089 174.940 174.900 -0.081 0.000 0.990 224 G CA -0.152 44.936 45.100 -0.020 0.000 0.639 224 G HN 0.641 nan 8.290 nan 0.000 0.514 225 E N 0.803 120.866 120.200 -0.228 0.000 2.354 225 E HA 0.561 4.912 4.350 0.000 0.000 0.269 225 E C 0.347 176.644 176.600 -0.504 0.000 1.036 225 E CA -0.516 55.476 56.400 -0.679 0.000 0.876 225 E CB 0.418 29.746 29.700 -0.620 0.000 1.009 225 E HN 0.431 nan 8.360 nan 0.000 0.416 226 R N 2.836 122.966 120.500 -0.616 0.000 2.637 226 R HA 0.307 4.647 4.340 0.000 0.000 0.291 226 R C -0.870 175.355 176.300 -0.124 0.000 0.963 226 R CA -1.145 54.836 56.100 -0.198 0.000 0.901 226 R CB 1.164 31.459 30.300 -0.009 0.000 1.160 226 R HN 0.417 nan 8.270 nan 0.000 0.457 227 L N 2.817 124.014 121.223 -0.043 0.000 2.515 227 L HA 0.100 4.440 4.340 0.000 0.000 0.281 227 L C -0.697 176.215 176.870 0.070 0.000 1.131 227 L CA 0.746 55.592 54.840 0.009 0.000 0.905 227 L CB -0.109 41.952 42.059 0.002 0.000 1.246 227 L HN 0.460 nan 8.230 nan 0.000 0.463 228 D N 4.413 124.889 120.400 0.127 0.000 2.462 228 D HA 0.175 4.815 4.640 0.000 0.000 0.245 228 D C 0.826 177.181 176.300 0.092 0.000 1.122 228 D CA -0.314 53.770 54.000 0.140 0.000 0.864 228 D CB 1.079 42.015 40.800 0.227 0.000 1.098 228 D HN 0.527 nan 8.370 nan 0.000 0.541 229 L N 2.434 123.681 121.223 0.040 0.000 2.156 229 L HA -0.001 4.340 4.340 0.000 0.000 0.208 229 L C 2.396 179.263 176.870 -0.006 0.000 1.095 229 L CA 0.806 55.645 54.840 -0.003 0.000 0.770 229 L CB -0.162 41.889 42.059 -0.012 0.000 0.914 229 L HN 0.402 nan 8.230 nan 0.000 0.439 230 A N -0.192 122.634 122.820 0.010 0.000 1.972 230 A HA -0.244 4.077 4.320 0.000 0.000 0.219 230 A C 2.213 179.797 177.584 -0.001 0.000 1.169 230 A CA 1.812 53.846 52.037 -0.006 0.000 0.635 230 A CB -0.346 18.649 19.000 -0.007 0.000 0.810 230 A HN 0.361 nan 8.150 nan 0.000 0.446 231 M N -0.681 118.943 119.600 0.040 0.000 2.236 231 M HA 0.155 4.636 4.480 0.000 0.000 0.266 231 M C 1.786 178.127 176.300 0.069 0.000 1.070 231 M CA 1.146 56.487 55.300 0.070 0.000 1.137 231 M CB -0.551 32.136 32.600 0.145 0.000 1.378 231 M HN 0.352 nan 8.290 nan 0.000 0.426 232 L N -0.158 121.083 121.223 0.030 0.000 2.042 232 L HA -0.172 4.168 4.340 0.000 0.000 0.210 232 L C 2.239 179.052 176.870 -0.095 0.000 1.076 232 L CA 1.808 56.589 54.840 -0.099 0.000 0.749 232 L CB -0.771 41.158 42.059 -0.216 0.000 0.893 232 L HN 0.439 nan 8.230 nan 0.000 0.432 233 A N -0.509 122.273 122.820 -0.064 0.000 1.930 233 A HA -0.141 4.179 4.320 0.000 0.000 0.217 233 A C 2.421 179.981 177.584 -0.039 0.000 1.175 233 A CA 1.568 53.575 52.037 -0.050 0.000 0.627 233 A CB -0.618 18.355 19.000 -0.044 0.000 0.815 233 A HN 0.527 nan 8.150 nan 0.000 0.443 234 A N -0.427 122.369 122.820 -0.041 0.000 1.873 234 A HA -0.056 4.264 4.320 0.000 0.000 0.215 234 A C 2.079 179.630 177.584 -0.056 0.000 1.186 234 A CA 1.697 53.699 52.037 -0.057 0.000 0.616 234 A CB -0.529 18.432 19.000 -0.065 0.000 0.823 234 A HN 0.533 nan 8.150 nan 0.000 0.442 235 I N -0.438 120.111 120.570 -0.036 0.000 2.439 235 I HA -0.118 4.052 4.170 0.000 0.000 0.251 235 I C 2.387 178.554 176.117 0.082 0.000 1.139 235 I CA 1.125 62.404 61.300 -0.035 0.000 1.438 235 I CB -0.312 37.664 38.000 -0.040 0.000 1.085 235 I HN 0.226 nan 8.210 nan 0.000 0.427 236 R N -0.299 120.234 120.500 0.055 0.000 2.075 236 R HA -0.143 4.197 4.340 0.000 0.000 0.232 236 R C 2.479 178.825 176.300 0.076 0.000 1.126 236 R CA 1.498 57.653 56.100 0.091 0.000 0.963 236 R CB -0.409 29.923 30.300 0.054 0.000 0.858 236 R HN 0.323 nan 8.270 nan 0.000 0.435 237 R N 0.717 121.228 120.500 0.019 0.000 2.066 237 R HA -0.105 4.236 4.340 0.000 0.000 0.232 237 R C 2.073 178.358 176.300 -0.024 0.000 1.131 237 R CA 1.393 57.489 56.100 -0.007 0.000 0.955 237 R CB -0.241 30.035 30.300 -0.039 0.000 0.851 237 R HN 0.028 nan 8.270 nan 0.000 0.432 238 V N 0.472 120.349 119.914 -0.061 0.000 2.282 238 V HA -0.283 3.837 4.120 0.000 0.000 0.249 238 V C 1.981 177.984 176.094 -0.151 0.000 1.057 238 V CA 1.894 64.110 62.300 -0.140 0.000 1.032 238 V CB -0.676 31.013 31.823 -0.223 0.000 0.645 238 V HN 0.375 nan 8.190 nan 0.000 0.447 239 Y N 1.113 121.376 120.300 -0.063 0.000 2.352 239 Y HA -0.046 4.504 4.550 0.000 0.000 0.292 239 Y C 2.427 178.318 175.900 -0.015 0.000 1.136 239 Y CA 1.324 59.405 58.100 -0.032 0.000 1.227 239 Y CB -0.850 37.603 38.460 -0.010 0.000 0.991 239 Y HN 0.274 nan 8.280 nan 0.000 0.545 240 G N -0.427 108.442 108.800 0.114 0.000 2.394 240 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 240 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 240 G C 1.615 176.530 174.900 0.026 0.000 1.165 240 G CA 0.743 45.885 45.100 0.069 0.000 0.784 240 G HN 0.348 nan 8.290 nan 0.000 0.535 241 L N -0.217 120.996 121.223 -0.016 0.000 2.093 241 L HA 0.015 4.355 4.340 0.000 0.000 0.208 241 L C 2.652 179.484 176.870 -0.063 0.000 1.085 241 L CA 0.310 55.119 54.840 -0.051 0.000 0.755 241 L CB -0.425 41.579 42.059 -0.091 0.000 0.904 241 L HN 0.219 nan 8.230 nan 0.000 0.435 242 L N 0.575 121.756 121.223 -0.069 0.000 2.017 242 L HA -0.161 4.179 4.340 0.000 0.000 0.208 242 L C 2.668 179.529 176.870 -0.016 0.000 1.073 242 L CA 2.125 56.920 54.840 -0.075 0.000 0.745 242 L CB -0.792 41.208 42.059 -0.099 0.000 0.894 242 L HN 0.136 nan 8.230 nan 0.000 0.432 243 A N -0.470 122.369 122.820 0.033 0.000 1.940 243 A HA -0.228 4.092 4.320 0.000 0.000 0.219 243 A C 2.102 179.708 177.584 0.037 0.000 1.176 243 A CA 1.912 53.974 52.037 0.043 0.000 0.631 243 A CB -0.832 18.207 19.000 0.065 0.000 0.814 243 A HN 0.625 nan 8.150 nan 0.000 0.446 244 N N -0.265 118.458 118.700 0.038 0.000 2.142 244 N HA -0.095 4.645 4.740 0.000 0.000 0.186 244 N C 1.743 177.312 175.510 0.099 0.000 1.023 244 N CA 1.885 54.974 53.050 0.064 0.000 0.852 244 N CB -0.811 37.705 38.487 0.048 0.000 0.998 244 N HN 0.505 nan 8.380 nan 0.000 0.424 245 T N 0.905 115.483 114.554 0.040 0.000 2.746 245 T HA -0.061 4.289 4.350 0.000 0.000 0.267 245 T C 2.157 176.945 174.700 0.146 0.000 1.039 245 T CA 0.974 63.107 62.100 0.056 0.000 1.142 245 T CB -0.352 68.432 68.868 -0.140 0.000 0.866 245 T HN -0.022 nan 8.240 nan 0.000 0.444 246 V N 1.939 121.893 119.914 0.067 0.000 2.295 246 V HA -0.217 3.903 4.120 0.000 0.000 0.246 246 V C 2.615 178.759 176.094 0.084 0.000 1.049 246 V CA 1.688 64.020 62.300 0.054 0.000 1.024 246 V CB -0.642 31.181 31.823 0.000 0.000 0.648 246 V HN 0.438 nan 8.190 nan 0.000 0.447 247 R N -0.790 119.762 120.500 0.088 0.000 2.073 247 R HA -0.211 4.129 4.340 0.000 0.000 0.234 247 R C 2.359 178.738 176.300 0.131 0.000 1.134 247 R CA 2.108 58.259 56.100 0.084 0.000 0.952 247 R CB -0.831 29.517 30.300 0.079 0.000 0.850 247 R HN 0.611 nan 8.270 nan 0.000 0.433 248 Y N 2.091 122.433 120.300 0.070 0.000 2.081 248 Y HA -0.246 4.304 4.550 0.000 0.000 0.280 248 Y C 2.062 178.030 175.900 0.114 0.000 1.163 248 Y CA 1.687 59.849 58.100 0.104 0.000 1.135 248 Y CB -0.343 38.211 38.460 0.157 0.000 0.970 248 Y HN -0.069 nan 8.280 nan 0.000 0.498 249 L N -0.000 121.365 121.223 0.237 0.000 2.093 249 L HA -0.238 4.102 4.340 0.000 0.000 0.208 249 L C 2.463 179.348 176.870 0.025 0.000 1.085 249 L CA 1.599 56.519 54.840 0.132 0.000 0.755 249 L CB -0.577 41.618 42.059 0.227 0.000 0.904 249 L HN 0.322 nan 8.230 nan 0.000 0.435 250 Q N -1.341 118.479 119.800 0.033 0.000 2.311 250 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 250 Q C 2.024 178.015 176.000 -0.014 0.000 0.954 250 Q CA 0.874 56.683 55.803 0.011 0.000 0.885 250 Q CB -0.027 28.722 28.738 0.018 0.000 0.963 250 Q HN 0.525 nan 8.270 nan 0.000 0.471 251 C N -0.027 119.250 119.300 -0.037 0.000 2.613 251 C HA 0.244 4.704 4.460 0.000 0.000 0.273 251 C C 1.574 176.503 174.990 -0.102 0.000 1.304 251 C CA 0.563 59.548 59.018 -0.055 0.000 1.702 251 C CB -0.909 26.806 27.740 -0.042 0.000 1.792 251 C HN 0.813 nan 8.230 nan 0.000 0.588 252 G N 0.042 108.767 108.800 -0.126 0.000 2.179 252 G HA2 -0.098 3.862 3.960 0.000 0.000 0.220 252 G HA3 -0.098 3.862 3.960 0.000 0.000 0.220 252 G C 0.406 175.160 174.900 -0.243 0.000 0.990 252 G CA -0.087 44.929 45.100 -0.139 0.000 0.646 252 G HN 0.785 nan 8.290 nan 0.000 0.517 253 G N 0.111 108.613 108.800 -0.498 0.000 2.414 253 G HA2 0.483 4.443 3.960 0.000 0.000 0.236 253 G HA3 0.483 4.443 3.960 0.000 0.000 0.236 253 G C 0.219 174.889 174.900 -0.384 0.000 1.293 253 G CA 1.182 45.736 45.100 -0.909 0.000 0.869 253 G HN 1.397 nan 8.290 nan 0.000 0.556 254 S N 2.652 118.267 115.700 -0.142 0.000 2.659 254 S HA 0.322 4.792 4.470 0.000 0.000 0.312 254 S C 0.990 175.629 174.600 0.066 0.000 1.114 254 S CA -0.824 57.363 58.200 -0.020 0.000 1.063 254 S CB 0.365 63.497 63.200 -0.113 0.000 0.996 254 S HN 0.779 nan 8.310 nan 0.000 0.478 255 W N 6.141 127.401 121.300 -0.067 0.000 2.374 255 W HA -0.116 4.544 4.660 0.000 0.000 0.288 255 W C 1.039 177.519 176.519 -0.065 0.000 1.218 255 W CA 0.674 57.850 57.345 -0.282 0.000 1.245 255 W CB -0.599 28.104 29.460 -1.262 0.000 1.126 255 W HN 0.676 nan 8.180 nan 0.000 0.545 256 R N 0.848 120.643 120.500 -1.174 0.000 2.092 256 R HA -0.148 4.192 4.340 0.000 0.000 0.231 256 R C 2.355 178.433 176.300 -0.370 0.000 1.119 256 R CA 1.910 57.355 56.100 -1.093 0.000 0.970 256 R CB -0.509 29.117 30.300 -1.123 0.000 0.864 256 R HN 0.310 nan 8.270 nan 0.000 0.440 257 E N 0.440 120.495 120.200 -0.242 0.000 2.152 257 E HA -0.153 4.197 4.350 0.000 0.000 0.192 257 E C 0.508 177.101 176.600 -0.011 0.000 0.983 257 E CA 1.100 57.437 56.400 -0.105 0.000 0.818 257 E CB 0.275 29.919 29.700 -0.093 0.000 0.758 257 E HN 0.244 nan 8.360 nan 0.000 0.467 258 D N -0.510 119.920 120.400 0.050 0.000 2.369 258 D HA -0.065 4.576 4.640 0.000 0.000 0.211 258 D C 1.146 177.523 176.300 0.129 0.000 1.077 258 D CA -0.198 53.850 54.000 0.080 0.000 0.842 258 D CB -0.452 40.417 40.800 0.115 0.000 0.947 258 D HN 0.351 nan 8.370 nan 0.000 0.509 259 W N 2.239 123.551 121.300 0.020 0.000 2.292 259 W HA -0.221 4.439 4.660 0.000 0.000 0.304 259 W C 1.633 178.193 176.519 0.069 0.000 1.228 259 W CA 1.938 59.346 57.345 0.104 0.000 1.241 259 W CB -0.265 29.278 29.460 0.139 0.000 1.142 259 W HN 0.067 nan 8.180 nan 0.000 0.520 260 G N 0.003 108.868 108.800 0.108 0.000 2.598 260 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 260 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 260 G C 1.341 176.208 174.900 -0.054 0.000 1.131 260 G CA 0.344 45.448 45.100 0.007 0.000 0.785 260 G HN 0.444 nan 8.290 nan 0.000 0.539 261 Q N -0.500 119.269 119.800 -0.052 0.000 2.472 261 Q HA 0.129 4.469 4.340 0.000 0.000 0.208 261 Q C 1.898 177.901 176.000 0.005 0.000 0.958 261 Q CA -0.048 55.742 55.803 -0.022 0.000 0.932 261 Q CB 0.072 28.762 28.738 -0.080 0.000 1.007 261 Q HN 0.302 nan 8.270 nan 0.000 0.508 262 L N -0.256 120.885 121.223 -0.136 0.000 2.062 262 L HA 0.101 4.441 4.340 0.000 0.000 0.202 262 L C 1.216 177.993 176.870 -0.155 0.000 1.079 262 L CA 1.697 56.430 54.840 -0.177 0.000 0.755 262 L CB -1.087 40.710 42.059 -0.436 0.000 0.913 262 L HN 0.195 nan 8.230 nan 0.000 0.445 279 G N -0.857 107.955 108.800 0.019 0.000 2.660 279 G HA2 0.359 4.319 3.960 0.000 0.000 0.247 279 G HA3 0.359 4.319 3.960 0.000 0.000 0.247 279 G C -2.329 172.589 174.900 0.030 0.000 1.328 279 G CA 0.036 45.153 45.100 0.027 0.000 0.884 279 G HN 1.551 nan 8.290 nan 0.000 0.531 280 P HA 0.583 nan 4.420 nan 0.000 0.280 280 P C -0.091 177.243 177.300 0.058 0.000 1.272 280 P CA -0.864 62.260 63.100 0.040 0.000 0.819 280 P CB 0.867 32.592 31.700 0.041 0.000 1.122 281 R N 1.225 121.757 120.500 0.055 0.000 2.484 281 R HA 0.217 4.557 4.340 0.000 0.000 0.293 281 R C -2.084 174.306 176.300 0.151 0.000 1.023 281 R CA -0.632 55.517 56.100 0.083 0.000 1.037 281 R CB -0.831 29.483 30.300 0.023 0.000 0.951 281 R HN 0.297 nan 8.270 nan 0.000 0.418 282 P HA 0.026 nan 4.420 nan 0.000 0.276 282 P C -1.192 176.300 177.300 0.320 0.000 1.244 282 P CA -0.316 62.927 63.100 0.238 0.000 0.801 282 P CB 0.538 32.366 31.700 0.214 0.000 1.006 283 H N 2.341 121.493 119.070 0.136 0.000 2.722 283 H HA 0.094 4.650 4.556 0.000 0.000 0.328 283 H C 1.376 176.717 175.328 0.021 0.000 1.067 283 H CA 0.081 56.194 56.048 0.108 0.000 1.447 283 H CB 0.665 30.457 29.762 0.050 0.000 1.469 283 H HN 0.432 nan 8.280 nan 0.000 0.544 284 I N 3.969 124.468 120.570 -0.117 0.000 2.290 284 I HA -0.270 3.900 4.170 0.000 0.000 0.253 284 I C 2.032 178.170 176.117 0.035 0.000 1.112 284 I CA 1.914 63.090 61.300 -0.207 0.000 1.377 284 I CB -0.281 37.627 38.000 -0.154 0.000 1.060 284 I HN 0.793 nan 8.210 nan 0.000 0.428 285 G N -0.597 108.402 108.800 0.331 0.000 2.625 285 G HA2 -0.178 3.782 3.960 0.000 0.000 0.214 285 G HA3 -0.178 3.782 3.960 0.000 0.000 0.214 285 G C 0.903 175.833 174.900 0.050 0.000 1.132 285 G CA 0.674 45.870 45.100 0.159 0.000 0.782 285 G HN 0.413 nan 8.290 nan 0.000 0.538 286 D N 0.050 120.494 120.400 0.073 0.000 2.424 286 D HA 0.121 4.761 4.640 0.000 0.000 0.220 286 D C 1.216 177.511 176.300 -0.009 0.000 1.150 286 D CA 0.282 54.295 54.000 0.021 0.000 0.831 286 D CB 0.692 41.522 40.800 0.050 0.000 0.981 286 D HN 0.404 nan 8.370 nan 0.000 0.500 287 T N -3.303 111.224 114.554 -0.045 0.000 2.905 287 T HA 0.423 4.773 4.350 0.000 0.000 0.283 287 T C 1.458 176.083 174.700 -0.125 0.000 1.031 287 T CA -0.692 61.348 62.100 -0.100 0.000 1.002 287 T CB 1.142 69.903 68.868 -0.178 0.000 1.200 287 T HN -0.176 nan 8.240 nan 0.000 0.560 288 L N -0.522 120.565 121.223 -0.226 0.000 2.191 288 L HA 0.047 4.387 4.340 0.000 0.000 0.212 288 L C 2.303 179.113 176.870 -0.100 0.000 1.103 288 L CA 1.104 55.819 54.840 -0.208 0.000 0.769 288 L CB -0.715 41.200 42.059 -0.241 0.000 0.908 288 L HN 0.579 nan 8.230 nan 0.000 0.438 289 F N -0.401 119.582 119.950 0.055 0.000 2.236 289 F HA -0.280 4.247 4.527 0.000 0.000 0.302 289 F C 2.767 178.633 175.800 0.110 0.000 1.073 289 F CA 1.736 59.824 58.000 0.146 0.000 1.336 289 F CB -1.347 37.715 39.000 0.103 0.000 1.040 289 F HN 0.017 nan 8.300 nan 0.000 0.507 290 T N -0.147 114.470 114.554 0.105 0.000 3.007 290 T HA -0.054 4.296 4.350 0.000 0.000 0.270 290 T C 1.966 176.590 174.700 -0.126 0.000 1.107 290 T CA 0.683 62.760 62.100 -0.038 0.000 1.118 290 T CB -0.297 68.534 68.868 -0.062 0.000 0.889 290 T HN 0.204 nan 8.240 nan 0.000 0.506 291 L N -0.445 120.612 121.223 -0.278 0.000 2.291 291 L HA 0.132 4.472 4.340 0.000 0.000 0.214 291 L C 0.952 177.426 176.870 -0.660 0.000 1.120 291 L CA 0.719 55.253 54.840 -0.510 0.000 0.799 291 L CB -0.301 41.260 42.059 -0.830 0.000 0.925 291 L HN 0.272 nan 8.230 nan 0.000 0.446 292 F N -0.699 119.276 119.950 0.042 0.000 2.701 292 F HA 0.172 4.699 4.527 0.000 0.000 0.295 292 F C 1.421 177.344 175.800 0.205 0.000 1.165 292 F CA -0.137 57.888 58.000 0.042 0.000 1.399 292 F CB -0.263 38.745 39.000 0.015 0.000 0.996 292 F HN -0.167 nan 8.300 nan 0.000 0.513 293 R N 1.168 121.761 120.500 0.156 0.000 3.351 293 R HA 0.424 4.764 4.340 0.000 0.000 0.296 293 R C 0.084 176.440 176.300 0.094 0.000 1.427 293 R CA -0.147 56.028 56.100 0.126 0.000 1.257 293 R CB -0.320 29.925 30.300 -0.092 0.000 1.378 293 R HN 0.185 nan 8.270 nan 0.000 0.610 294 A N 1.381 124.260 122.820 0.098 0.000 2.310 294 A HA 0.415 4.735 4.320 0.000 0.000 0.299 294 A C -1.374 176.244 177.584 0.056 0.000 1.147 294 A CA -1.326 50.749 52.037 0.064 0.000 0.818 294 A CB 0.707 19.731 19.000 0.040 0.000 1.096 294 A HN 0.025 nan 8.150 nan 0.000 0.495 295 P HA -0.188 nan 4.420 nan 0.000 0.219 295 P C 0.576 177.913 177.300 0.061 0.000 1.146 295 P CA 1.390 64.522 63.100 0.052 0.000 0.808 295 P CB 0.281 32.006 31.700 0.041 0.000 0.779 296 E N 0.127 120.348 120.200 0.036 0.000 2.153 296 E HA -0.082 4.269 4.350 0.000 0.000 0.194 296 E C 1.938 178.566 176.600 0.048 0.000 0.988 296 E CA 0.941 57.359 56.400 0.030 0.000 0.811 296 E CB -0.724 28.953 29.700 -0.039 0.000 0.746 296 E HN 0.325 nan 8.360 nan 0.000 0.466 297 L N 0.286 121.479 121.223 -0.049 0.000 2.592 297 L HA 0.204 4.544 4.340 0.000 0.000 0.227 297 L C 0.141 177.150 176.870 0.231 0.000 1.127 297 L CA -0.192 54.605 54.840 -0.071 0.000 0.884 297 L CB -0.091 41.718 42.059 -0.417 0.000 1.065 297 L HN 0.017 nan 8.230 nan 0.000 0.457 298 L N 0.498 121.788 121.223 0.113 0.000 2.307 298 L HA 0.577 4.918 4.340 0.000 0.000 0.282 298 L C 0.573 177.267 176.870 -0.292 0.000 1.051 298 L CA -0.503 54.303 54.840 -0.057 0.000 0.804 298 L CB 1.446 43.520 42.059 0.025 0.000 1.197 298 L HN -0.026 nan 8.230 nan 0.000 0.431 299 A N 4.225 126.645 122.820 -0.667 0.000 2.313 299 A HA 0.418 4.738 4.320 0.000 0.000 0.261 299 A C -1.653 175.791 177.584 -0.233 0.000 1.090 299 A CA -1.113 50.471 52.037 -0.755 0.000 0.807 299 A CB -0.045 18.496 19.000 -0.765 0.000 1.055 299 A HN 0.640 nan 8.150 nan 0.000 0.492 300 P HA -0.154 nan 4.420 nan 0.000 0.219 300 P C 0.888 178.163 177.300 -0.041 0.000 1.146 300 P CA 1.547 64.629 63.100 -0.031 0.000 0.808 300 P CB -0.018 31.686 31.700 0.005 0.000 0.779 301 N N -0.847 117.812 118.700 -0.068 0.000 2.515 301 N HA -0.001 4.739 4.740 0.000 0.000 0.191 301 N C 1.300 176.787 175.510 -0.038 0.000 1.182 301 N CA 1.079 54.100 53.050 -0.048 0.000 0.879 301 N CB -0.987 37.468 38.487 -0.053 0.000 0.984 301 N HN 0.194 nan 8.380 nan 0.000 0.453 302 G N -0.719 108.054 108.800 -0.045 0.000 2.253 302 G HA2 -0.267 3.693 3.960 0.000 0.000 0.251 302 G HA3 -0.267 3.693 3.960 0.000 0.000 0.251 302 G C -0.284 174.634 174.900 0.031 0.000 0.998 302 G CA 0.380 45.481 45.100 0.002 0.000 0.621 302 G HN 0.510 nan 8.290 nan 0.000 0.524 303 D N 0.153 120.533 120.400 -0.034 0.000 2.348 303 D HA 0.547 5.187 4.640 0.000 0.000 0.249 303 D C 1.079 177.299 176.300 -0.132 0.000 1.110 303 D CA -0.525 53.451 54.000 -0.040 0.000 0.967 303 D CB 0.707 41.452 40.800 -0.092 0.000 1.139 303 D HN 0.228 nan 8.370 nan 0.000 0.466 304 L N 1.589 122.713 121.223 -0.164 0.000 2.426 304 L HA 0.049 4.389 4.340 0.000 0.000 0.271 304 L C 0.056 176.836 176.870 -0.149 0.000 1.169 304 L CA -0.267 54.487 54.840 -0.144 0.000 0.836 304 L CB 0.190 42.077 42.059 -0.287 0.000 1.112 304 L HN 0.308 nan 8.230 nan 0.000 0.465 305 Y N 2.898 123.211 120.300 0.021 0.000 2.578 305 Y HA -0.089 4.461 4.550 0.000 0.000 0.339 305 Y C 1.740 177.432 175.900 -0.346 0.000 1.231 305 Y CA 0.194 58.211 58.100 -0.138 0.000 1.461 305 Y CB 0.194 38.568 38.460 -0.144 0.000 1.323 305 Y HN 0.560 nan 8.280 nan 0.000 0.590 306 N N 0.860 119.332 118.700 -0.380 0.000 2.149 306 N HA -0.170 4.571 4.740 0.000 0.000 0.188 306 N C 1.813 176.616 175.510 -1.179 0.000 1.019 306 N CA 1.850 54.355 53.050 -0.908 0.000 0.857 306 N CB -0.214 37.581 38.487 -1.154 0.000 0.997 306 N HN 0.532 nan 8.380 nan 0.000 0.426 307 V N -0.089 119.318 119.914 -0.845 0.000 2.282 307 V HA -0.221 3.899 4.120 0.000 0.000 0.249 307 V C 1.955 177.818 176.094 -0.384 0.000 1.057 307 V CA 1.646 63.617 62.300 -0.550 0.000 1.032 307 V CB -1.170 30.223 31.823 -0.718 0.000 0.645 307 V HN 0.022 nan 8.190 nan 0.000 0.447 308 F N 1.546 121.395 119.950 -0.169 0.000 2.206 308 F HA 0.235 4.763 4.527 0.000 0.000 0.298 308 F C 2.625 178.285 175.800 -0.233 0.000 1.090 308 F CA 0.644 58.539 58.000 -0.175 0.000 1.323 308 F CB -1.350 37.574 39.000 -0.128 0.000 1.028 308 F HN 0.145 nan 8.300 nan 0.000 0.492 309 A N -0.185 122.569 122.820 -0.111 0.000 1.902 309 A HA -0.168 4.152 4.320 0.000 0.000 0.217 309 A C 2.039 179.703 177.584 0.134 0.000 1.181 309 A CA 1.322 53.338 52.037 -0.035 0.000 0.623 309 A CB -1.230 17.729 19.000 -0.070 0.000 0.818 309 A HN 0.446 nan 8.150 nan 0.000 0.443 310 W N -0.306 121.025 121.300 0.053 0.000 2.363 310 W HA -0.031 4.629 4.660 0.000 0.000 0.296 310 W C 2.733 179.259 176.519 0.012 0.000 1.212 310 W CA 0.739 58.109 57.345 0.042 0.000 1.260 310 W CB -1.162 28.294 29.460 -0.007 0.000 1.131 310 W HN 0.459 nan 8.180 nan 0.000 0.530 311 A N -0.020 122.894 122.820 0.156 0.000 1.969 311 A HA -0.113 4.207 4.320 0.000 0.000 0.218 311 A C 2.135 179.683 177.584 -0.060 0.000 1.169 311 A CA 1.221 53.277 52.037 0.031 0.000 0.635 311 A CB -0.908 18.076 19.000 -0.028 0.000 0.810 311 A HN 0.234 nan 8.150 nan 0.000 0.445 312 L N -0.638 120.495 121.223 -0.149 0.000 2.217 312 L HA -0.134 4.207 4.340 0.000 0.000 0.211 312 L C 1.810 178.710 176.870 0.051 0.000 1.107 312 L CA 0.979 55.650 54.840 -0.282 0.000 0.783 312 L CB -0.545 40.918 42.059 -0.994 0.000 0.919 312 L HN 0.277 nan 8.230 nan 0.000 0.442 313 D N -0.168 120.394 120.400 0.269 0.000 2.117 313 D HA -0.138 4.502 4.640 0.000 0.000 0.197 313 D C 2.328 178.764 176.300 0.227 0.000 0.987 313 D CA 1.070 55.300 54.000 0.384 0.000 0.829 313 D CB -0.046 40.972 40.800 0.363 0.000 0.961 313 D HN 0.092 nan 8.370 nan 0.000 0.460 314 V N 1.112 121.113 119.914 0.145 0.000 2.358 314 V HA -0.196 3.925 4.120 0.000 0.000 0.246 314 V C 2.488 178.625 176.094 0.070 0.000 1.047 314 V CA 0.965 63.318 62.300 0.087 0.000 1.035 314 V CB -0.454 31.402 31.823 0.055 0.000 0.658 314 V HN 0.129 nan 8.190 nan 0.000 0.452 315 L N 1.102 122.353 121.223 0.046 0.000 2.012 315 L HA -0.148 4.192 4.340 0.000 0.000 0.210 315 L C 2.440 179.353 176.870 0.071 0.000 1.073 315 L CA 2.550 57.392 54.840 0.002 0.000 0.748 315 L CB -0.895 41.107 42.059 -0.095 0.000 0.891 315 L HN 0.218 nan 8.230 nan 0.000 0.431 316 A N -0.586 122.373 122.820 0.232 0.000 1.902 316 A HA -0.261 4.059 4.320 0.000 0.000 0.217 316 A C 2.438 180.137 177.584 0.191 0.000 1.181 316 A CA 1.937 54.174 52.037 0.333 0.000 0.623 316 A CB -0.647 18.687 19.000 0.557 0.000 0.818 316 A HN 0.551 nan 8.150 nan 0.000 0.443 317 K N -0.606 119.885 120.400 0.152 0.000 2.057 317 K HA -0.151 4.169 4.320 0.000 0.000 0.207 317 K C 2.218 178.849 176.600 0.052 0.000 1.049 317 K CA 1.237 57.581 56.287 0.095 0.000 0.931 317 K CB -0.121 32.428 32.500 0.082 0.000 0.714 317 K HN 0.313 nan 8.250 nan 0.000 0.440 318 R N 0.578 121.100 120.500 0.036 0.000 2.066 318 R HA -0.069 4.271 4.340 0.000 0.000 0.232 318 R C 2.376 178.658 176.300 -0.030 0.000 1.131 318 R CA 1.283 57.383 56.100 0.001 0.000 0.955 318 R CB -0.644 29.653 30.300 -0.005 0.000 0.851 318 R HN 0.310 nan 8.270 nan 0.000 0.432 319 L N 0.196 121.405 121.223 -0.024 0.000 2.291 319 L HA 0.038 4.378 4.340 0.000 0.000 0.214 319 L C 2.679 179.530 176.870 -0.032 0.000 1.120 319 L CA 0.623 55.434 54.840 -0.049 0.000 0.799 319 L CB -0.402 41.629 42.059 -0.048 0.000 0.925 319 L HN 0.114 nan 8.230 nan 0.000 0.446 320 R N 0.657 121.164 120.500 0.011 0.000 2.193 320 R HA -0.125 4.215 4.340 0.000 0.000 0.229 320 R C 2.057 178.335 176.300 -0.038 0.000 1.110 320 R CA 1.501 57.610 56.100 0.015 0.000 0.988 320 R CB 0.058 30.391 30.300 0.054 0.000 0.871 320 R HN 0.439 nan 8.270 nan 0.000 0.458 321 S N -1.087 114.567 115.700 -0.077 0.000 2.540 321 S HA 0.180 4.650 4.470 0.000 0.000 0.218 321 S C 0.726 175.122 174.600 -0.339 0.000 0.977 321 S CA -0.440 57.673 58.200 -0.144 0.000 0.918 321 S CB 0.174 63.325 63.200 -0.081 0.000 0.806 321 S HN 0.098 nan 8.310 nan 0.000 0.496 322 M N 2.180 121.612 119.600 -0.280 0.000 2.242 322 M HA 0.252 4.733 4.480 0.000 0.000 0.344 322 M C -0.634 175.447 176.300 -0.364 0.000 1.140 322 M CA 0.162 55.270 55.300 -0.320 0.000 1.160 322 M CB 0.356 32.829 32.600 -0.211 0.000 1.491 322 M HN 0.259 nan 8.290 nan 0.000 0.459 323 H N 0.888 119.981 119.070 0.038 0.000 2.673 323 H HA 0.415 4.971 4.556 0.000 0.000 0.293 323 H C -1.033 174.282 175.328 -0.023 0.000 1.065 323 H CA -0.751 55.302 56.048 0.009 0.000 1.236 323 H CB 0.602 30.474 29.762 0.182 0.000 1.389 323 H HN 0.306 nan 8.280 nan 0.000 0.481 324 V N 4.748 124.582 119.914 -0.133 0.000 2.465 324 V HA 0.266 4.386 4.120 0.000 0.000 0.279 324 V C -0.355 175.512 176.094 -0.377 0.000 1.045 324 V CA -0.402 61.836 62.300 -0.103 0.000 0.938 324 V CB 0.165 31.959 31.823 -0.047 0.000 0.986 324 V HN 0.513 nan 8.190 nan 0.000 0.467 325 F N 4.105 124.111 119.950 0.093 0.000 2.563 325 F HA 0.657 5.184 4.527 0.000 0.000 0.316 325 F C -0.173 175.669 175.800 0.070 0.000 1.076 325 F CA -0.979 57.066 58.000 0.075 0.000 0.921 325 F CB 1.761 40.802 39.000 0.070 0.000 1.209 325 F HN 0.159 nan 8.300 nan 0.000 0.462 326 I N 3.671 124.370 120.570 0.214 0.000 2.404 326 I HA 0.403 4.573 4.170 0.000 0.000 0.293 326 I C -0.969 175.207 176.117 0.097 0.000 0.992 326 I CA -0.787 60.597 61.300 0.139 0.000 1.149 326 I CB 1.559 39.615 38.000 0.093 0.000 1.315 326 I HN 0.375 nan 8.210 nan 0.000 0.446 327 L N 5.866 127.119 121.223 0.050 0.000 2.341 327 L HA 0.506 4.847 4.340 0.000 0.000 0.278 327 L C -0.483 176.281 176.870 -0.177 0.000 1.005 327 L CA -0.201 54.573 54.840 -0.109 0.000 0.818 327 L CB 1.487 43.402 42.059 -0.241 0.000 1.259 327 L HN 0.418 nan 8.230 nan 0.000 0.418 328 D N 3.025 123.316 120.400 -0.182 0.000 2.336 328 D HA 0.078 4.718 4.640 0.000 0.000 0.249 328 D C -0.048 176.111 176.300 -0.235 0.000 1.213 328 D CA 0.353 54.281 54.000 -0.120 0.000 0.870 328 D CB 0.501 41.263 40.800 -0.064 0.000 1.076 328 D HN 0.511 nan 8.370 nan 0.000 0.483 329 Y N 1.346 121.631 120.300 -0.026 0.000 2.466 329 Y HA 0.071 4.621 4.550 0.000 0.000 0.272 329 Y C 1.030 176.909 175.900 -0.036 0.000 1.169 329 Y CA -0.172 57.906 58.100 -0.038 0.000 1.285 329 Y CB 0.384 38.801 38.460 -0.071 0.000 1.078 329 Y HN 0.334 nan 8.280 nan 0.000 0.523 330 D N 1.669 122.115 120.400 0.078 0.000 2.934 330 D HA 0.078 4.718 4.640 0.000 0.000 0.237 330 D C -0.198 176.117 176.300 0.025 0.000 1.158 330 D CA 0.067 54.096 54.000 0.049 0.000 0.971 330 D CB -0.506 40.316 40.800 0.036 0.000 1.123 330 D HN 0.508 nan 8.370 nan 0.000 0.467 331 Q N -1.534 118.282 119.800 0.028 0.000 2.782 331 Q HA 0.345 4.685 4.340 0.000 0.000 0.308 331 Q C -0.735 175.278 176.000 0.021 0.000 0.883 331 Q CA -1.100 54.709 55.803 0.010 0.000 0.755 331 Q CB 0.191 28.919 28.738 -0.016 0.000 1.454 331 Q HN 0.082 nan 8.270 nan 0.000 0.452 332 S N -0.581 115.125 115.700 0.010 0.000 2.589 332 S HA 0.202 4.672 4.470 0.000 0.000 0.265 332 S C -1.874 172.736 174.600 0.017 0.000 1.342 332 S CA -0.395 57.813 58.200 0.014 0.000 1.005 332 S CB 0.463 63.666 63.200 0.005 0.000 0.909 332 S HN 0.547 nan 8.310 nan 0.000 0.555 333 P HA -0.052 nan 4.420 nan 0.000 0.215 333 P C 1.569 178.872 177.300 0.005 0.000 1.157 333 P CA 2.025 65.141 63.100 0.027 0.000 0.868 333 P CB -0.250 31.462 31.700 0.021 0.000 0.788 334 A N -0.540 122.277 122.820 -0.005 0.000 1.969 334 A HA -0.004 4.317 4.320 0.000 0.000 0.218 334 A C 2.414 179.984 177.584 -0.023 0.000 1.169 334 A CA 1.796 53.824 52.037 -0.016 0.000 0.635 334 A CB -1.751 17.240 19.000 -0.015 0.000 0.810 334 A HN 0.264 nan 8.150 nan 0.000 0.445 335 G N -0.483 108.304 108.800 -0.021 0.000 2.433 335 G HA2 -0.279 3.682 3.960 0.000 0.000 0.216 335 G HA3 -0.279 3.682 3.960 0.000 0.000 0.216 335 G C 1.589 176.455 174.900 -0.057 0.000 1.186 335 G CA 1.352 46.432 45.100 -0.033 0.000 0.779 335 G HN 0.512 nan 8.290 nan 0.000 0.543 336 C N 0.143 119.404 119.300 -0.065 0.000 2.413 336 C HA 0.027 4.487 4.460 0.000 0.000 0.277 336 C C 2.795 177.722 174.990 -0.105 0.000 1.265 336 C CA 0.807 59.746 59.018 -0.132 0.000 1.752 336 C CB -0.866 26.806 27.740 -0.113 0.000 1.998 336 C HN 0.481 nan 8.230 nan 0.000 0.489 337 R N 1.234 121.701 120.500 -0.055 0.000 2.066 337 R HA -0.129 4.211 4.340 0.000 0.000 0.232 337 R C 1.585 177.852 176.300 -0.054 0.000 1.131 337 R CA 1.993 58.065 56.100 -0.047 0.000 0.955 337 R CB -0.599 29.680 30.300 -0.036 0.000 0.851 337 R HN 0.458 nan 8.270 nan 0.000 0.432 338 D N 0.315 120.684 120.400 -0.051 0.000 2.144 338 D HA -0.068 4.572 4.640 0.000 0.000 0.200 338 D C 1.714 177.981 176.300 -0.055 0.000 0.978 338 D CA 1.312 55.284 54.000 -0.047 0.000 0.833 338 D CB -0.187 40.590 40.800 -0.038 0.000 0.961 338 D HN 0.349 nan 8.370 nan 0.000 0.470 339 A N 0.674 123.453 122.820 -0.068 0.000 1.933 339 A HA -0.122 4.198 4.320 0.000 0.000 0.218 339 A C 2.123 179.657 177.584 -0.084 0.000 1.175 339 A CA 0.915 52.906 52.037 -0.077 0.000 0.628 339 A CB -0.531 18.406 19.000 -0.104 0.000 0.814 339 A HN 0.243 nan 8.150 nan 0.000 0.444 340 L N -0.748 120.419 121.223 -0.094 0.000 2.131 340 L HA 0.067 4.407 4.340 0.000 0.000 0.206 340 L C 2.110 178.932 176.870 -0.080 0.000 1.087 340 L CA 1.244 56.032 54.840 -0.086 0.000 0.767 340 L CB -0.380 41.637 42.059 -0.071 0.000 0.917 340 L HN 0.379 nan 8.230 nan 0.000 0.441 341 L N -0.256 120.926 121.223 -0.068 0.000 2.079 341 L HA -0.244 4.096 4.340 0.000 0.000 0.210 341 L C 2.520 179.349 176.870 -0.067 0.000 1.081 341 L CA 2.066 56.868 54.840 -0.063 0.000 0.752 341 L CB -0.265 41.763 42.059 -0.052 0.000 0.896 341 L HN 0.590 nan 8.230 nan 0.000 0.433 342 Q N -0.192 119.570 119.800 -0.063 0.000 2.137 342 Q HA -0.151 4.189 4.340 0.000 0.000 0.198 342 Q C 2.054 178.011 176.000 -0.072 0.000 0.960 342 Q CA 1.422 57.191 55.803 -0.055 0.000 0.847 342 Q CB -0.487 28.228 28.738 -0.039 0.000 0.915 342 Q HN 0.462 nan 8.270 nan 0.000 0.448 343 L N 0.349 121.516 121.223 -0.093 0.000 2.083 343 L HA -0.141 4.199 4.340 0.000 0.000 0.209 343 L C 2.173 178.871 176.870 -0.288 0.000 1.083 343 L CA 1.646 56.397 54.840 -0.148 0.000 0.752 343 L CB -0.690 41.281 42.059 -0.147 0.000 0.899 343 L HN 0.341 nan 8.230 nan 0.000 0.433 344 T N -0.904 113.513 114.554 -0.228 0.000 2.918 344 T HA -0.154 4.196 4.350 0.000 0.000 0.271 344 T C 2.009 176.603 174.700 -0.177 0.000 1.104 344 T CA 1.404 63.371 62.100 -0.221 0.000 1.114 344 T CB -0.021 68.766 68.868 -0.134 0.000 0.855 344 T HN 0.328 nan 8.240 nan 0.000 0.518 345 S N 0.444 116.064 115.700 -0.133 0.000 2.388 345 S HA 0.073 4.543 4.470 0.000 0.000 0.223 345 S C 2.096 176.652 174.600 -0.072 0.000 1.034 345 S CA 0.699 58.849 58.200 -0.084 0.000 0.963 345 S CB -0.239 62.930 63.200 -0.052 0.000 0.827 345 S HN 0.573 nan 8.310 nan 0.000 0.481 346 G N 1.335 110.093 108.800 -0.069 0.000 3.234 346 G HA2 0.226 4.186 3.960 0.000 0.000 0.221 346 G HA3 0.226 4.186 3.960 0.000 0.000 0.221 346 G C 0.084 174.996 174.900 0.021 0.000 1.229 346 G CA -0.064 45.044 45.100 0.015 0.000 0.909 346 G HN 0.315 nan 8.290 nan 0.000 0.510 347 M N 0.650 120.187 119.600 -0.106 0.000 2.363 347 M HA 0.275 4.755 4.480 0.000 0.000 0.343 347 M C -0.301 175.976 176.300 -0.038 0.000 1.165 347 M CA -0.682 54.562 55.300 -0.094 0.000 1.046 347 M CB 2.580 35.040 32.600 -0.234 0.000 1.648 347 M HN -0.249 nan 8.290 nan 0.000 0.452 348 V N 3.744 123.642 119.914 -0.027 0.000 2.521 348 V HA 0.031 4.151 4.120 0.000 0.000 0.286 348 V C 0.217 176.318 176.094 0.012 0.000 1.034 348 V CA 0.015 62.286 62.300 -0.049 0.000 1.045 348 V CB 0.215 31.957 31.823 -0.135 0.000 0.974 348 V HN 0.839 nan 8.190 nan 0.000 0.480 349 Q N 2.522 122.311 119.800 -0.019 0.000 2.207 349 Q HA 0.771 5.111 4.340 0.000 0.000 0.237 349 Q C 0.078 176.054 176.000 -0.039 0.000 0.998 349 Q CA -0.638 55.152 55.803 -0.021 0.000 0.951 349 Q CB 2.054 30.757 28.738 -0.058 0.000 1.213 349 Q HN 0.932 nan 8.270 nan 0.000 0.499 350 T N -2.936 111.586 114.554 -0.054 0.000 2.816 350 T HA 0.451 4.801 4.350 0.000 0.000 0.299 350 T C -0.983 173.651 174.700 -0.110 0.000 1.230 350 T CA -0.839 61.219 62.100 -0.070 0.000 1.007 350 T CB 0.914 69.814 68.868 0.054 0.000 1.289 350 T HN 0.555 nan 8.240 nan 0.000 0.508 351 H N -0.807 118.299 119.070 0.059 0.000 2.505 351 H HA 0.659 5.215 4.556 0.000 0.000 0.358 351 H C 0.439 175.805 175.328 0.064 0.000 1.304 351 H CA -0.389 55.690 56.048 0.052 0.000 1.393 351 H CB 1.186 30.975 29.762 0.046 0.000 1.591 351 H HN 0.694 nan 8.280 nan 0.000 0.595 352 V N -1.319 118.725 119.914 0.216 0.000 2.850 352 V HA 0.221 4.341 4.120 0.000 0.000 0.315 352 V C 0.897 177.075 176.094 0.141 0.000 1.064 352 V CA -0.755 61.642 62.300 0.161 0.000 0.979 352 V CB 1.658 33.558 31.823 0.127 0.000 1.039 352 V HN 0.848 nan 8.190 nan 0.000 0.452 353 T N 1.672 116.308 114.554 0.137 0.000 3.055 353 T HA 0.113 4.463 4.350 0.000 0.000 0.265 353 T C 0.568 175.312 174.700 0.073 0.000 1.111 353 T CA 1.616 63.769 62.100 0.088 0.000 1.118 353 T CB -0.175 68.728 68.868 0.058 0.000 0.909 353 T HN 0.944 nan 8.240 nan 0.000 0.501 354 T N 0.962 115.578 114.554 0.104 0.000 2.894 354 T HA 0.306 4.656 4.350 0.000 0.000 0.309 354 T C -2.049 172.697 174.700 0.076 0.000 1.208 354 T CA -1.140 61.008 62.100 0.081 0.000 1.016 354 T CB 2.375 71.304 68.868 0.102 0.000 1.192 354 T HN -0.242 nan 8.240 nan 0.000 0.491 355 P HA -0.039 nan 4.420 nan 0.000 0.216 355 P C 1.405 178.728 177.300 0.039 0.000 1.153 355 P CA 1.074 64.198 63.100 0.041 0.000 0.848 355 P CB -0.208 31.509 31.700 0.027 0.000 0.787 356 G N -0.477 108.349 108.800 0.043 0.000 3.061 356 G HA2 -0.031 3.929 3.960 0.000 0.000 0.208 356 G HA3 -0.031 3.929 3.960 0.000 0.000 0.208 356 G C 1.421 176.340 174.900 0.032 0.000 1.175 356 G CA 0.028 45.148 45.100 0.033 0.000 0.812 356 G HN 0.178 nan 8.290 nan 0.000 0.523 357 S N 0.449 116.183 115.700 0.055 0.000 2.387 357 S HA -0.040 4.430 4.470 0.000 0.000 0.226 357 S C 2.350 176.874 174.600 -0.127 0.000 1.026 357 S CA 0.183 58.385 58.200 0.003 0.000 0.972 357 S CB -0.046 63.251 63.200 0.161 0.000 0.814 357 S HN 0.296 nan 8.310 nan 0.000 0.477 358 I N 2.076 122.617 120.570 -0.048 0.000 2.091 358 I HA -0.126 4.044 4.170 0.000 0.000 0.239 358 I C -0.804 175.269 176.117 -0.072 0.000 1.061 358 I CA 1.609 62.877 61.300 -0.053 0.000 1.317 358 I CB -2.733 35.255 38.000 -0.019 0.000 1.031 358 I HN 0.186 nan 8.210 nan 0.000 0.401 359 P HA -0.057 nan 4.420 nan 0.000 0.217 359 P C 1.793 179.051 177.300 -0.071 0.000 1.151 359 P CA 1.434 64.504 63.100 -0.050 0.000 0.828 359 P CB -0.102 31.581 31.700 -0.028 0.000 0.788 360 T N -0.196 114.299 114.554 -0.097 0.000 2.674 360 T HA -0.130 4.220 4.350 0.000 0.000 0.265 360 T C 1.767 176.361 174.700 -0.178 0.000 1.039 360 T CA 1.243 63.265 62.100 -0.130 0.000 1.150 360 T CB -0.963 67.797 68.868 -0.179 0.000 0.864 360 T HN 0.053 nan 8.240 nan 0.000 0.427 361 I N 0.620 121.040 120.570 -0.250 0.000 2.226 361 I HA -0.195 3.975 4.170 0.000 0.000 0.245 361 I C 2.896 178.936 176.117 -0.128 0.000 1.100 361 I CA 0.765 61.945 61.300 -0.200 0.000 1.374 361 I CB -0.455 37.438 38.000 -0.178 0.000 1.057 361 I HN 0.380 nan 8.210 nan 0.000 0.413 362 C N 1.166 120.400 119.300 -0.110 0.000 2.413 362 C HA -0.219 4.241 4.460 0.000 0.000 0.276 362 C C 2.477 177.422 174.990 -0.074 0.000 1.248 362 C CA 1.485 60.449 59.018 -0.090 0.000 1.742 362 C CB -1.065 26.634 27.740 -0.069 0.000 2.017 362 C HN 0.500 nan 8.230 nan 0.000 0.481 363 D N 0.050 120.413 120.400 -0.061 0.000 2.224 363 D HA -0.088 4.552 4.640 0.000 0.000 0.205 363 D C 1.945 178.229 176.300 -0.027 0.000 0.965 363 D CA 0.958 54.935 54.000 -0.039 0.000 0.852 363 D CB -0.327 40.456 40.800 -0.028 0.000 0.947 363 D HN 0.522 nan 8.370 nan 0.000 0.494 364 L N 1.524 122.727 121.223 -0.034 0.000 1.994 364 L HA -0.111 4.229 4.340 0.000 0.000 0.208 364 L C 2.262 179.136 176.870 0.008 0.000 1.071 364 L CA 2.021 56.860 54.840 -0.001 0.000 0.745 364 L CB -0.827 41.228 42.059 -0.007 0.000 0.892 364 L HN -0.069 nan 8.230 nan 0.000 0.431 365 A N -0.158 122.622 122.820 -0.067 0.000 1.883 365 A HA -0.244 4.076 4.320 0.000 0.000 0.217 365 A C 2.423 179.979 177.584 -0.046 0.000 1.186 365 A CA 2.091 54.050 52.037 -0.130 0.000 0.624 365 A CB -0.636 18.227 19.000 -0.229 0.000 0.822 365 A HN 0.571 nan 8.150 nan 0.000 0.444 366 R N -1.193 119.286 120.500 -0.035 0.000 2.092 366 R HA -0.070 4.270 4.340 0.000 0.000 0.231 366 R C 2.249 178.557 176.300 0.013 0.000 1.119 366 R CA 1.722 57.815 56.100 -0.012 0.000 0.970 366 R CB -0.724 29.564 30.300 -0.020 0.000 0.864 366 R HN 0.527 nan 8.270 nan 0.000 0.440 367 T N 1.071 115.638 114.554 0.021 0.000 2.777 367 T HA -0.133 4.217 4.350 0.000 0.000 0.266 367 T C 1.363 176.079 174.700 0.027 0.000 1.040 367 T CA 1.120 63.229 62.100 0.015 0.000 1.141 367 T CB -0.297 68.578 68.868 0.012 0.000 0.868 367 T HN 0.148 nan 8.240 nan 0.000 0.444 368 F N 2.455 122.346 119.950 -0.098 0.000 2.069 368 F HA -0.082 4.445 4.527 0.000 0.000 0.298 368 F C 2.470 178.182 175.800 -0.147 0.000 1.113 368 F CA 1.192 59.114 58.000 -0.130 0.000 1.214 368 F CB -0.890 38.018 39.000 -0.152 0.000 0.978 368 F HN 0.145 nan 8.300 nan 0.000 0.474 369 A N 0.894 123.849 122.820 0.226 0.000 1.859 369 A HA -0.314 4.006 4.320 0.000 0.000 0.217 369 A C 2.409 179.987 177.584 -0.010 0.000 1.198 369 A CA 2.361 54.451 52.037 0.089 0.000 0.629 369 A CB -1.191 17.830 19.000 0.036 0.000 0.830 369 A HN 0.539 nan 8.150 nan 0.000 0.446 370 R N -0.277 120.214 120.500 -0.015 0.000 2.105 370 R HA -0.205 4.135 4.340 0.000 0.000 0.239 370 R C 2.122 178.381 176.300 -0.070 0.000 1.135 370 R CA 2.083 58.164 56.100 -0.033 0.000 0.967 370 R CB -0.282 30.005 30.300 -0.022 0.000 0.861 370 R HN 0.737 nan 8.270 nan 0.000 0.442 371 E N -0.457 119.675 120.200 -0.114 0.000 2.102 371 E HA -0.060 4.290 4.350 0.000 0.000 0.190 371 E C 1.647 178.125 176.600 -0.203 0.000 0.971 371 E CA 0.770 57.082 56.400 -0.146 0.000 0.821 371 E CB 0.191 29.799 29.700 -0.155 0.000 0.777 371 E HN 0.394 nan 8.360 nan 0.000 0.460 372 M N -0.026 119.374 119.600 -0.334 0.000 2.367 372 M HA 0.233 4.713 4.480 0.000 0.000 0.256 372 M C 0.873 176.995 176.300 -0.296 0.000 1.091 372 M CA 0.001 55.066 55.300 -0.392 0.000 1.049 372 M CB 1.452 33.615 32.600 -0.727 0.000 1.406 372 M HN -0.015 nan 8.290 nan 0.000 0.498 373 G N 0.506 109.190 108.800 -0.193 0.000 2.491 373 G HA2 0.176 4.136 3.960 0.000 0.000 0.242 373 G HA3 0.176 4.136 3.960 0.000 0.000 0.242 373 G C 0.401 175.254 174.900 -0.077 0.000 1.266 373 G CA 0.138 45.174 45.100 -0.107 0.000 0.844 373 G HN 0.471 nan 8.290 nan 0.000 0.571 374 E N -0.515 119.657 120.200 -0.048 0.000 1.213 374 E HA 0.195 4.545 4.350 0.000 0.000 0.201 374 E C 0.120 176.727 176.600 0.012 0.000 0.861 374 E CA 0.650 57.039 56.400 -0.017 0.000 0.901 374 E CB -0.482 29.198 29.700 -0.034 0.000 4.650 374 E HN 1.313 nan 8.360 nan 0.000 0.603 375 A N 0.000 122.824 122.820 0.007 0.000 2.254 375 A HA 0.000 4.320 4.320 0.000 0.000 0.244 375 A CA 0.000 nan 52.037 nan 0.000 0.836 375 A CB 0.000 19.000 19.000 0.000 0.000 0.831 375 A HN 0.000 nan 8.150 nan 0.000 0.486