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 1vkj_1_B DATA FIRST_RESID 54 DATA SEQUENCE STQQLPQTII IGVRKGGTRA LLEMLSLHPD VAAAENEVHF FDWEEHYSQG DATA SEQUENCE LGWYLTQMPF SSPHQLTVEK TPAYFTSPKV PERIHSMNPT IRLLLILRDP DATA SEQUENCE SERVLSDYTQ VLYNHLQKHK PYPPIEDLLM RDGRLNLDYK ALNRSLYHAH DATA SEQUENCE MLNWLRFFPL GHIHIVDGDR LIRDPFPEIQ KVERFLKLSP QINASNFYFN DATA SEQUENCE KTKGFYcLRD SGKDRcLHES KGRAHPQVDP KLLDKLHEYF HEPNKKFFKL DATA SEQUENCE VGRTFDWH 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 54 S HA 0.000 nan 4.470 nan 0.000 0.327 54 S C 0.000 174.702 174.600 0.169 0.000 1.055 54 S CA 0.000 58.246 58.200 0.076 0.000 1.107 54 S CB 0.000 63.226 63.200 0.044 0.000 0.593 55 T N 2.922 117.586 114.554 0.182 0.000 2.812 55 T HA 0.544 4.894 4.350 -0.000 0.000 0.294 55 T C -1.550 173.137 174.700 -0.022 0.000 1.159 55 T CA -0.422 61.809 62.100 0.218 0.000 1.008 55 T CB 1.791 70.707 68.868 0.080 0.000 1.289 55 T HN 0.663 nan 8.240 nan 0.000 0.514 56 Q N 1.771 121.401 119.800 -0.284 0.000 2.279 56 Q HA 0.465 4.805 4.340 -0.000 0.000 0.256 56 Q C -0.667 175.161 176.000 -0.286 0.000 0.937 56 Q CA -0.244 55.269 55.803 -0.484 0.000 0.933 56 Q CB 1.261 29.575 28.738 -0.707 0.000 1.189 56 Q HN 0.452 nan 8.270 nan 0.000 0.417 57 Q N 1.764 121.404 119.800 -0.267 0.000 2.397 57 Q HA 0.452 4.792 4.340 -0.000 0.000 0.275 57 Q C -0.884 174.972 176.000 -0.241 0.000 1.090 57 Q CA -0.788 54.893 55.803 -0.204 0.000 0.809 57 Q CB 2.194 30.847 28.738 -0.143 0.000 1.362 57 Q HN 0.503 nan 8.270 nan 0.000 0.431 58 L N 2.609 123.710 121.223 -0.203 0.000 2.483 58 L HA 0.191 4.531 4.340 -0.000 0.000 0.276 58 L C -2.045 174.735 176.870 -0.150 0.000 1.213 58 L CA -1.618 53.093 54.840 -0.215 0.000 0.843 58 L CB -0.054 41.952 42.059 -0.089 0.000 1.107 58 L HN 0.299 nan 8.230 nan 0.000 0.487 59 P HA 0.014 nan 4.420 nan 0.000 0.267 59 P C -0.287 177.017 177.300 0.006 0.000 1.205 59 P CA -0.183 62.883 63.100 -0.057 0.000 0.765 59 P CB 0.553 32.257 31.700 0.007 0.000 0.828 60 Q N 0.199 119.987 119.800 -0.020 0.000 2.408 60 Q HA 0.092 4.432 4.340 -0.000 0.000 0.205 60 Q C 0.523 176.519 176.000 -0.007 0.000 0.919 60 Q CA 0.876 56.668 55.803 -0.018 0.000 0.932 60 Q CB 0.515 29.221 28.738 -0.053 0.000 1.058 60 Q HN 0.424 nan 8.270 nan 0.000 0.517 61 T N -0.147 114.415 114.554 0.012 0.000 2.900 61 T HA 0.695 5.045 4.350 -0.000 0.000 0.303 61 T C -1.510 173.231 174.700 0.068 0.000 1.142 61 T CA -0.450 61.671 62.100 0.034 0.000 1.007 61 T CB 1.029 69.911 68.868 0.023 0.000 1.156 61 T HN -0.036 nan 8.240 nan 0.000 0.490 62 I N 3.889 124.506 120.570 0.079 0.000 2.607 62 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 62 I C -0.651 175.495 176.117 0.048 0.000 1.129 62 I CA -0.911 60.458 61.300 0.115 0.000 1.042 62 I CB 2.250 40.385 38.000 0.225 0.000 1.242 62 I HN 0.564 nan 8.210 nan 0.000 0.421 63 I N 6.592 127.174 120.570 0.020 0.000 2.322 63 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 63 I C 1.303 177.382 176.117 -0.064 0.000 1.060 63 I CA -0.081 61.185 61.300 -0.056 0.000 1.309 63 I CB 0.944 38.902 38.000 -0.070 0.000 1.415 63 I HN 0.605 nan 8.210 nan 0.000 0.492 64 I N 2.866 123.364 120.570 -0.121 0.000 3.860 64 I HA 0.532 4.702 4.170 -0.000 0.000 0.319 64 I C 0.792 176.835 176.117 -0.124 0.000 1.279 64 I CA 0.022 61.280 61.300 -0.070 0.000 1.220 64 I CB 0.082 37.922 38.000 -0.267 0.000 1.027 64 I HN 0.659 nan 8.210 nan 0.000 0.428 65 G N 0.743 109.392 108.800 -0.252 0.000 2.339 65 G HA2 0.158 4.118 3.960 -0.000 0.000 0.275 65 G HA3 0.158 4.118 3.960 -0.000 0.000 0.275 65 G C -1.373 173.257 174.900 -0.451 0.000 1.323 65 G CA -0.083 44.845 45.100 -0.288 0.000 0.927 65 G HN 0.023 nan 8.290 nan 0.000 0.486 66 V N 0.706 120.314 119.914 -0.510 0.000 3.036 66 V HA 0.703 4.823 4.120 -0.000 0.000 0.308 66 V C 1.308 177.313 176.094 -0.148 0.000 1.070 66 V CA -0.270 61.826 62.300 -0.340 0.000 1.056 66 V CB 1.375 32.990 31.823 -0.345 0.000 1.084 66 V HN 0.976 nan 8.190 nan 0.000 0.471 67 R N 4.087 124.565 120.500 -0.037 0.000 2.538 67 R HA 0.055 4.395 4.340 -0.000 0.000 0.282 67 R C 0.295 176.577 176.300 -0.030 0.000 1.009 67 R CA 0.155 56.243 56.100 -0.020 0.000 1.063 67 R CB 0.071 30.387 30.300 0.026 0.000 0.945 67 R HN 0.776 nan 8.270 nan 0.000 0.414 68 K N 1.678 122.056 120.400 -0.037 0.000 3.446 68 K HA -0.154 4.166 4.320 -0.000 0.000 0.312 68 K C 0.707 177.281 176.600 -0.044 0.000 1.329 68 K CA 1.296 57.566 56.287 -0.029 0.000 0.935 68 K CB -2.007 30.490 32.500 -0.006 0.000 1.281 68 K HN 0.911 nan 8.250 nan 0.000 0.457 69 G N 0.121 108.869 108.800 -0.086 0.000 2.813 69 G HA2 0.321 4.281 3.960 -0.000 0.000 0.209 69 G HA3 0.321 4.281 3.960 -0.000 0.000 0.209 69 G C 0.895 175.743 174.900 -0.087 0.000 1.150 69 G CA 0.860 45.892 45.100 -0.115 0.000 0.785 69 G HN 0.966 nan 8.290 nan 0.000 0.535 70 G N -0.108 108.647 108.800 -0.074 0.000 2.226 70 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.176 70 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.176 70 G C 0.987 175.843 174.900 -0.075 0.000 1.042 70 G CA 0.863 45.926 45.100 -0.061 0.000 0.732 70 G HN 0.926 nan 8.290 nan 0.000 0.494 71 T N -1.936 112.563 114.554 -0.091 0.000 2.821 71 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 71 T C 2.138 176.791 174.700 -0.079 0.000 1.046 71 T CA 1.686 63.729 62.100 -0.095 0.000 1.139 71 T CB 0.010 68.811 68.868 -0.112 0.000 0.871 71 T HN 0.427 nan 8.240 nan 0.000 0.454 72 R N 1.826 122.277 120.500 -0.082 0.000 2.066 72 R HA 0.242 4.582 4.340 -0.000 0.000 0.232 72 R C 2.696 178.958 176.300 -0.064 0.000 1.131 72 R CA 1.539 57.587 56.100 -0.086 0.000 0.955 72 R CB -1.150 29.082 30.300 -0.114 0.000 0.851 72 R HN 0.469 nan 8.270 nan 0.000 0.432 73 A N 0.711 123.498 122.820 -0.054 0.000 1.883 73 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 73 A C 2.046 179.641 177.584 0.017 0.000 1.186 73 A CA 1.656 53.685 52.037 -0.013 0.000 0.624 73 A CB -0.902 18.098 19.000 -0.001 0.000 0.822 73 A HN 0.377 nan 8.150 nan 0.000 0.444 74 L N -0.744 120.478 121.223 -0.002 0.000 2.012 74 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 74 L C 2.272 179.152 176.870 0.017 0.000 1.073 74 L CA 2.262 57.108 54.840 0.011 0.000 0.748 74 L CB -0.727 41.319 42.059 -0.022 0.000 0.891 74 L HN 0.371 nan 8.230 nan 0.000 0.431 75 L N -0.531 120.686 121.223 -0.010 0.000 2.046 75 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 75 L C 2.425 179.298 176.870 0.004 0.000 1.077 75 L CA 1.735 56.569 54.840 -0.011 0.000 0.747 75 L CB -0.846 41.191 42.059 -0.037 0.000 0.896 75 L HN 0.327 nan 8.230 nan 0.000 0.432 76 E N -0.662 119.540 120.200 0.004 0.000 2.072 76 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 76 E C 2.203 178.833 176.600 0.050 0.000 0.982 76 E CA 1.622 58.029 56.400 0.013 0.000 0.803 76 E CB -0.323 29.376 29.700 -0.002 0.000 0.755 76 E HN 0.581 nan 8.360 nan 0.000 0.453 77 M N 0.077 119.734 119.600 0.096 0.000 2.175 77 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 77 M C 2.307 178.699 176.300 0.153 0.000 1.063 77 M CA 0.803 56.206 55.300 0.172 0.000 1.119 77 M CB -0.215 32.566 32.600 0.301 0.000 1.377 77 M HN 0.047 nan 8.290 nan 0.000 0.415 78 L N -0.218 121.074 121.223 0.115 0.000 2.093 78 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 78 L C 2.530 179.459 176.870 0.097 0.000 1.085 78 L CA 1.659 56.562 54.840 0.106 0.000 0.755 78 L CB -0.732 41.365 42.059 0.063 0.000 0.904 78 L HN 0.195 nan 8.230 nan 0.000 0.435 79 S N -1.072 114.666 115.700 0.063 0.000 2.465 79 S HA -0.149 4.321 4.470 -0.000 0.000 0.241 79 S C 1.972 176.606 174.600 0.057 0.000 1.000 79 S CA 1.063 59.291 58.200 0.046 0.000 0.964 79 S CB -0.435 62.776 63.200 0.020 0.000 0.763 79 S HN 0.519 nan 8.310 nan 0.000 0.512 80 L N 0.518 121.778 121.223 0.062 0.000 2.141 80 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 80 L C 1.465 178.368 176.870 0.054 0.000 1.094 80 L CA 0.668 55.524 54.840 0.027 0.000 0.763 80 L CB -0.595 41.453 42.059 -0.019 0.000 0.908 80 L HN 0.412 nan 8.230 nan 0.000 0.437 81 H N 2.227 121.313 119.070 0.027 0.000 2.964 81 H HA 0.007 4.563 4.556 -0.000 0.000 0.328 81 H C -1.492 173.852 175.328 0.027 0.000 1.030 81 H CA -1.457 54.612 56.048 0.035 0.000 1.445 81 H CB 1.442 31.230 29.762 0.043 0.000 1.449 81 H HN -0.031 nan 8.280 nan 0.000 0.581 82 P HA -0.122 nan 4.420 nan 0.000 0.220 82 P C 0.419 177.867 177.300 0.246 0.000 1.148 82 P CA 0.939 64.108 63.100 0.115 0.000 0.803 82 P CB 0.495 32.213 31.700 0.030 0.000 0.782 83 D N -0.386 120.314 120.400 0.501 0.000 2.324 83 D HA 0.087 4.727 4.640 -0.000 0.000 0.235 83 D C 0.243 176.557 176.300 0.024 0.000 1.095 83 D CA 0.254 54.401 54.000 0.246 0.000 0.871 83 D CB 0.162 41.125 40.800 0.272 0.000 0.906 83 D HN 0.073 nan 8.370 nan 0.000 0.522 84 V N 0.686 120.642 119.914 0.070 0.000 2.495 84 V HA 0.684 4.804 4.120 -0.000 0.000 0.298 84 V C -0.177 175.907 176.094 -0.017 0.000 1.031 84 V CA -1.097 61.196 62.300 -0.011 0.000 0.871 84 V CB 1.889 33.720 31.823 0.012 0.000 0.988 84 V HN 0.046 nan 8.190 nan 0.000 0.432 85 A N 3.858 126.647 122.820 -0.052 0.000 2.311 85 A HA 0.919 5.239 4.320 -0.000 0.000 0.306 85 A C -0.131 177.420 177.584 -0.056 0.000 1.189 85 A CA -0.313 51.693 52.037 -0.052 0.000 0.791 85 A CB 1.176 20.131 19.000 -0.074 0.000 1.172 85 A HN 1.259 nan 8.150 nan 0.000 0.481 86 A N 1.889 124.684 122.820 -0.042 0.000 2.337 86 A HA 0.812 5.132 4.320 -0.000 0.000 0.329 86 A C 0.430 177.979 177.584 -0.058 0.000 1.146 86 A CA -0.027 51.982 52.037 -0.047 0.000 0.800 86 A CB 0.913 19.895 19.000 -0.029 0.000 1.220 86 A HN 2.130 nan 8.150 nan 0.000 0.472 87 A N 0.975 123.751 122.820 -0.073 0.000 2.440 87 A HA 0.423 4.743 4.320 -0.000 0.000 0.251 87 A C 0.889 178.439 177.584 -0.057 0.000 1.089 87 A CA 0.061 52.048 52.037 -0.083 0.000 0.779 87 A CB 0.111 19.052 19.000 -0.099 0.000 1.022 87 A HN 0.915 nan 8.150 nan 0.000 0.492 88 E N 1.750 121.922 120.200 -0.046 0.000 2.152 88 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 88 E C 0.231 176.815 176.600 -0.028 0.000 0.983 88 E CA 1.267 57.648 56.400 -0.030 0.000 0.818 88 E CB 0.057 29.750 29.700 -0.013 0.000 0.758 88 E HN 0.765 nan 8.360 nan 0.000 0.467 89 N N 0.112 118.797 118.700 -0.026 0.000 2.469 89 N HA 0.173 4.913 4.740 -0.000 0.000 0.286 89 N C -0.840 174.654 175.510 -0.027 0.000 1.275 89 N CA -0.584 52.459 53.050 -0.011 0.000 0.790 89 N CB 0.953 39.455 38.487 0.023 0.000 1.446 89 N HN -0.042 nan 8.380 nan 0.000 0.501 90 E N 0.417 120.601 120.200 -0.028 0.000 2.376 90 E HA 0.073 4.423 4.350 -0.000 0.000 0.266 90 E C 0.534 177.109 176.600 -0.043 0.000 1.009 90 E CA -0.155 56.179 56.400 -0.109 0.000 0.902 90 E CB 1.085 30.699 29.700 -0.144 0.000 0.972 90 E HN 0.272 nan 8.360 nan 0.000 0.439 91 V N 2.641 122.517 119.914 -0.064 0.000 2.825 91 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 91 V C 0.514 176.725 176.094 0.195 0.000 1.068 91 V CA 0.291 62.660 62.300 0.114 0.000 1.088 91 V CB -0.566 31.395 31.823 0.231 0.000 0.733 91 V HN 0.834 nan 8.190 nan 0.000 0.468 92 H N -1.462 117.583 119.070 -0.042 0.000 2.692 92 H HA -0.226 4.330 4.556 0.000 0.000 0.316 92 H C 0.989 176.422 175.328 0.175 0.000 1.176 92 H CA 1.001 56.891 56.048 -0.264 0.000 1.142 92 H CB -1.417 27.514 29.762 -1.385 0.000 1.475 92 H HN 0.525 nan 8.280 nan 0.000 0.423 93 F N 0.023 120.137 119.950 0.272 0.000 2.123 93 F HA 0.001 4.528 4.527 -0.000 0.000 0.289 93 F C 1.835 177.597 175.800 -0.063 0.000 1.099 93 F CA 1.054 59.086 58.000 0.054 0.000 1.234 93 F CB -0.508 38.168 39.000 -0.539 0.000 1.034 93 F HN 0.057 nan 8.300 nan 0.000 0.479 94 F N 1.369 121.195 119.950 -0.207 0.000 2.293 94 F HA -0.097 4.430 4.527 0.000 0.000 0.300 94 F C 2.365 177.950 175.800 -0.357 0.000 1.086 94 F CA 1.330 58.985 58.000 -0.574 0.000 1.375 94 F CB -0.764 37.809 39.000 -0.711 0.000 1.045 94 F HN 0.187 nan 8.300 nan 0.000 0.516 95 D N -2.105 118.404 120.400 0.181 0.000 2.354 95 D HA -0.107 4.533 4.640 -0.000 0.000 0.209 95 D C -0.059 176.512 176.300 0.452 0.000 1.015 95 D CA 0.290 54.459 54.000 0.282 0.000 0.867 95 D CB -0.267 40.814 40.800 0.469 0.000 0.933 95 D HN 0.047 nan 8.370 nan 0.000 0.520 96 W N 1.821 123.158 121.300 0.061 0.000 2.475 96 W HA 0.377 5.037 4.660 0.000 0.000 0.317 96 W C 1.088 177.552 176.519 -0.092 0.000 1.046 96 W CA -1.302 56.011 57.345 -0.054 0.000 1.215 96 W CB 1.575 30.930 29.460 -0.174 0.000 1.335 96 W HN -0.245 nan 8.180 nan 0.000 0.471 97 E N 1.429 121.696 120.200 0.112 0.000 2.118 97 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 97 E C 1.708 178.312 176.600 0.007 0.000 0.992 97 E CA 1.803 58.231 56.400 0.048 0.000 0.804 97 E CB -0.150 29.555 29.700 0.008 0.000 0.741 97 E HN 0.740 nan 8.360 nan 0.000 0.458 98 E N -0.324 119.860 120.200 -0.026 0.000 2.265 98 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 98 E C 1.616 178.176 176.600 -0.068 0.000 0.996 98 E CA 1.171 57.533 56.400 -0.062 0.000 0.832 98 E CB -0.333 29.313 29.700 -0.090 0.000 0.756 98 E HN 0.530 nan 8.360 nan 0.000 0.491 99 H N -1.333 117.634 119.070 -0.173 0.000 2.355 99 H HA -0.005 4.551 4.556 -0.000 0.000 0.312 99 H C 1.652 176.737 175.328 -0.404 0.000 1.051 99 H CA 0.617 56.360 56.048 -0.507 0.000 1.389 99 H CB -0.007 29.563 29.762 -0.320 0.000 1.455 99 H HN 0.046 nan 8.280 nan 0.000 0.575 100 Y N 2.513 122.584 120.300 -0.382 0.000 2.193 100 Y HA -0.300 4.250 4.550 -0.000 0.000 0.285 100 Y C 2.745 178.476 175.900 -0.281 0.000 1.166 100 Y CA 1.581 59.272 58.100 -0.682 0.000 1.181 100 Y CB -0.460 37.658 38.460 -0.571 0.000 0.976 100 Y HN 0.177 nan 8.280 nan 0.000 0.520 101 S N -0.876 114.717 115.700 -0.179 0.000 2.465 101 S HA -0.195 4.275 4.470 -0.000 0.000 0.241 101 S C 1.524 176.032 174.600 -0.153 0.000 1.000 101 S CA 1.173 59.276 58.200 -0.162 0.000 0.964 101 S CB -0.340 62.811 63.200 -0.081 0.000 0.763 101 S HN 0.522 nan 8.310 nan 0.000 0.512 102 Q N 1.179 120.889 119.800 -0.150 0.000 2.425 102 Q HA 0.324 4.664 4.340 -0.000 0.000 0.204 102 Q C 1.316 177.368 176.000 0.085 0.000 0.933 102 Q CA 0.647 56.417 55.803 -0.055 0.000 0.939 102 Q CB -0.394 28.218 28.738 -0.210 0.000 1.044 102 Q HN 0.762 nan 8.270 nan 0.000 0.513 103 G N 0.468 109.298 108.800 0.051 0.000 2.781 103 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.683 103 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.683 103 G C 0.460 175.524 174.900 0.273 0.000 1.390 103 G CA -0.232 44.923 45.100 0.092 0.000 0.850 103 G HN 0.243 nan 8.290 nan 0.000 0.557 104 L N 1.220 122.557 121.223 0.190 0.000 2.129 104 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 104 L C 3.197 180.087 176.870 0.033 0.000 1.087 104 L CA 2.141 57.043 54.840 0.104 0.000 0.757 104 L CB -0.798 41.334 42.059 0.122 0.000 0.896 104 L HN 0.911 nan 8.230 nan 0.000 0.434 105 G N -0.532 108.308 108.800 0.067 0.000 2.459 105 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 105 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 105 G C 1.241 176.157 174.900 0.028 0.000 1.183 105 G CA 0.749 45.869 45.100 0.033 0.000 0.776 105 G HN 0.541 nan 8.290 nan 0.000 0.552 106 W N 0.176 121.442 121.300 -0.057 0.000 2.338 106 W HA -0.147 4.513 4.660 -0.000 0.000 0.304 106 W C 2.234 178.669 176.519 -0.140 0.000 1.212 106 W CA 1.555 58.865 57.345 -0.058 0.000 1.264 106 W CB -0.435 29.040 29.460 0.026 0.000 1.142 106 W HN 0.209 nan 8.180 nan 0.000 0.512 107 Y N 0.715 120.841 120.300 -0.291 0.000 2.165 107 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 107 Y C 2.270 177.789 175.900 -0.635 0.000 1.155 107 Y CA 2.104 59.739 58.100 -0.776 0.000 1.164 107 Y CB -1.252 36.317 38.460 -1.485 0.000 0.978 107 Y HN 0.064 nan 8.280 nan 0.000 0.513 108 L N 0.218 121.176 121.223 -0.442 0.000 2.083 108 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 108 L C 2.500 179.073 176.870 -0.495 0.000 1.083 108 L CA 2.619 57.182 54.840 -0.462 0.000 0.752 108 L CB -1.303 40.585 42.059 -0.284 0.000 0.899 108 L HN 0.483 nan 8.230 nan 0.000 0.433 109 T N -4.043 110.221 114.554 -0.484 0.000 3.113 109 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 109 T C 1.497 175.871 174.700 -0.543 0.000 1.143 109 T CA 0.574 62.392 62.100 -0.470 0.000 1.090 109 T CB -0.274 68.370 68.868 -0.373 0.000 0.922 109 T HN 0.390 nan 8.240 nan 0.000 0.521 110 Q N 0.041 119.443 119.800 -0.663 0.000 2.408 110 Q HA 0.304 4.644 4.340 -0.000 0.000 0.205 110 Q C 0.587 176.320 176.000 -0.445 0.000 0.919 110 Q CA 0.235 55.688 55.803 -0.584 0.000 0.932 110 Q CB -0.031 28.289 28.738 -0.698 0.000 1.058 110 Q HN 0.515 nan 8.270 nan 0.000 0.517 111 M N 2.228 121.531 119.600 -0.495 0.000 2.247 111 M HA 0.275 4.755 4.480 -0.000 0.000 0.326 111 M C -1.993 174.080 176.300 -0.378 0.000 1.134 111 M CA -2.297 52.752 55.300 -0.419 0.000 1.136 111 M CB -0.288 32.040 32.600 -0.453 0.000 1.454 111 M HN -0.155 nan 8.290 nan 0.000 0.467 112 P HA 0.233 nan 4.420 nan 0.000 0.274 112 P C -0.894 176.270 177.300 -0.227 0.000 1.256 112 P CA -0.177 62.827 63.100 -0.160 0.000 0.795 112 P CB 0.425 32.077 31.700 -0.079 0.000 1.038 113 F N 0.151 120.043 119.950 -0.097 0.000 2.375 113 F HA 0.331 4.858 4.527 -0.000 0.000 0.333 113 F C 1.339 177.087 175.800 -0.085 0.000 1.104 113 F CA 0.793 58.740 58.000 -0.090 0.000 1.149 113 F CB 1.079 40.036 39.000 -0.072 0.000 1.190 113 F HN 0.333 nan 8.300 nan 0.000 0.533 114 S N -0.046 115.697 115.700 0.071 0.000 2.651 114 S HA 0.699 5.169 4.470 -0.000 0.000 0.279 114 S C -0.835 173.761 174.600 -0.006 0.000 1.148 114 S CA -1.020 57.177 58.200 -0.006 0.000 0.837 114 S CB 1.265 64.414 63.200 -0.084 0.000 1.138 114 S HN 0.630 nan 8.310 nan 0.000 0.478 115 S N 0.041 115.706 115.700 -0.058 0.000 2.610 115 S HA 0.510 4.980 4.470 -0.000 0.000 0.273 115 S C -2.146 172.417 174.600 -0.062 0.000 1.274 115 S CA -1.185 57.001 58.200 -0.023 0.000 1.023 115 S CB 0.461 63.681 63.200 0.033 0.000 0.962 115 S HN 0.494 nan 8.310 nan 0.000 0.523 116 P HA -0.235 nan 4.420 nan 0.000 0.217 116 P C 1.300 178.611 177.300 0.017 0.000 1.151 116 P CA 1.605 64.716 63.100 0.020 0.000 0.849 116 P CB -0.281 31.451 31.700 0.054 0.000 0.787 117 H N -1.674 117.394 119.070 -0.003 0.000 2.556 117 H HA 0.149 4.705 4.556 -0.000 0.000 0.268 117 H C 0.395 175.719 175.328 -0.007 0.000 0.996 117 H CA 0.171 56.217 56.048 -0.004 0.000 1.157 117 H CB -0.311 29.454 29.762 0.005 0.000 1.355 117 H HN 0.231 nan 8.280 nan 0.000 0.597 118 Q N 0.919 120.453 119.800 -0.442 0.000 2.212 118 Q HA 0.376 4.716 4.340 -0.000 0.000 0.238 118 Q C -0.862 175.034 176.000 -0.173 0.000 0.955 118 Q CA -1.057 54.538 55.803 -0.346 0.000 0.906 118 Q CB 2.145 30.675 28.738 -0.346 0.000 1.215 118 Q HN 0.232 nan 8.270 nan 0.000 0.478 119 L N 0.532 121.669 121.223 -0.144 0.000 2.294 119 L HA 0.369 4.709 4.340 -0.000 0.000 0.283 119 L C -0.797 176.011 176.870 -0.103 0.000 1.015 119 L CA 0.095 54.867 54.840 -0.113 0.000 0.831 119 L CB 1.517 43.507 42.059 -0.115 0.000 1.217 119 L HN 0.424 nan 8.230 nan 0.000 0.420 120 T N 4.472 118.964 114.554 -0.103 0.000 2.884 120 T HA 0.560 4.910 4.350 -0.000 0.000 0.298 120 T C -0.219 174.433 174.700 -0.079 0.000 0.998 120 T CA -0.134 61.902 62.100 -0.107 0.000 1.124 120 T CB 0.925 69.706 68.868 -0.145 0.000 0.931 120 T HN 0.452 nan 8.240 nan 0.000 0.531 121 V N 2.850 122.723 119.914 -0.068 0.000 2.823 121 V HA 0.669 4.789 4.120 -0.000 0.000 0.312 121 V C -0.148 175.925 176.094 -0.034 0.000 1.072 121 V CA -0.887 61.392 62.300 -0.035 0.000 0.937 121 V CB 2.138 33.946 31.823 -0.024 0.000 1.013 121 V HN 0.806 nan 8.190 nan 0.000 0.430 122 E N 2.641 122.846 120.200 0.008 0.000 2.408 122 E HA 0.519 4.869 4.350 -0.000 0.000 0.275 122 E C -1.790 174.824 176.600 0.023 0.000 0.935 122 E CA -0.806 55.607 56.400 0.022 0.000 0.775 122 E CB 2.910 32.665 29.700 0.091 0.000 1.277 122 E HN 0.734 nan 8.360 nan 0.000 0.455 123 K N 1.810 122.186 120.400 -0.040 0.000 2.541 123 K HA 0.424 4.744 4.320 -0.000 0.000 0.250 123 K C -1.828 174.610 176.600 -0.270 0.000 0.950 123 K CA -0.359 55.859 56.287 -0.115 0.000 0.805 123 K CB 1.610 34.050 32.500 -0.101 0.000 1.166 123 K HN 0.385 nan 8.250 nan 0.000 0.430 124 T N 6.161 120.431 114.554 -0.473 0.000 3.103 124 T HA 0.214 4.564 4.350 -0.000 0.000 0.352 124 T C -2.320 172.017 174.700 -0.606 0.000 1.048 124 T CA -1.182 60.420 62.100 -0.831 0.000 1.175 124 T CB 1.563 69.386 68.868 -1.742 0.000 1.029 124 T HN 0.382 nan 8.240 nan 0.000 0.498 125 P HA -0.129 nan 4.420 nan 0.000 0.218 125 P C 1.550 178.838 177.300 -0.020 0.000 1.146 125 P CA 0.767 63.787 63.100 -0.133 0.000 0.813 125 P CB 0.182 31.829 31.700 -0.089 0.000 0.778 126 A N -1.600 121.198 122.820 -0.037 0.000 1.972 126 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 126 A C 2.032 179.784 177.584 0.280 0.000 1.169 126 A CA 1.194 53.319 52.037 0.147 0.000 0.635 126 A CB -1.831 17.336 19.000 0.279 0.000 0.810 126 A HN 0.224 nan 8.150 nan 0.000 0.446 127 Y N -2.005 118.395 120.300 0.167 0.000 2.102 127 Y HA -0.339 4.211 4.550 -0.000 0.000 0.280 127 Y C 2.287 178.470 175.900 0.473 0.000 1.178 127 Y CA 1.196 59.468 58.100 0.288 0.000 1.146 127 Y CB -0.486 38.151 38.460 0.296 0.000 0.968 127 Y HN 0.432 nan 8.280 nan 0.000 0.504 128 F N 1.535 121.690 119.950 0.341 0.000 2.115 128 F HA -0.271 4.256 4.527 -0.000 0.000 0.300 128 F C 2.309 178.309 175.800 0.332 0.000 1.092 128 F CA 2.070 60.222 58.000 0.253 0.000 1.245 128 F CB -0.657 38.301 39.000 -0.069 0.000 0.995 128 F HN -0.005 nan 8.300 nan 0.000 0.481 129 T N -3.083 111.491 114.554 0.035 0.000 3.176 129 T HA 0.235 4.585 4.350 -0.000 0.000 0.263 129 T C 0.569 175.274 174.700 0.009 0.000 1.021 129 T CA 0.185 62.120 62.100 -0.275 0.000 0.905 129 T CB -0.403 68.179 68.868 -0.476 0.000 1.057 129 T HN 0.139 nan 8.240 nan 0.000 0.558 130 S N 2.226 118.005 115.700 0.131 0.000 2.420 130 S HA 0.414 4.884 4.470 -0.000 0.000 0.313 130 S C -1.662 172.951 174.600 0.023 0.000 1.079 130 S CA -1.620 56.646 58.200 0.110 0.000 1.104 130 S CB 1.131 64.435 63.200 0.173 0.000 0.969 130 S HN 0.017 nan 8.310 nan 0.000 0.471 131 P HA -0.195 nan 4.420 nan 0.000 0.216 131 P C 1.052 178.267 177.300 -0.141 0.000 1.154 131 P CA 1.425 64.493 63.100 -0.053 0.000 0.865 131 P CB 0.060 31.751 31.700 -0.014 0.000 0.789 132 K N -0.870 119.451 120.400 -0.132 0.000 2.439 132 K HA 0.005 4.325 4.320 -0.000 0.000 0.197 132 K C 1.620 178.027 176.600 -0.322 0.000 1.041 132 K CA 0.812 56.979 56.287 -0.199 0.000 0.970 132 K CB -0.807 31.599 32.500 -0.156 0.000 0.773 132 K HN 0.001 nan 8.250 nan 0.000 0.479 133 V N 2.184 121.901 119.914 -0.328 0.000 2.270 133 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 133 V C -0.691 175.002 176.094 -0.668 0.000 1.043 133 V CA 1.469 63.501 62.300 -0.448 0.000 1.014 133 V CB -0.963 30.694 31.823 -0.276 0.000 0.645 133 V HN 0.244 nan 8.190 nan 0.000 0.447 134 P HA -0.251 nan 4.420 nan 0.000 0.216 134 P C 1.684 178.501 177.300 -0.804 0.000 1.157 134 P CA 1.978 64.522 63.100 -0.927 0.000 0.880 134 P CB 0.026 31.132 31.700 -0.991 0.000 0.791 135 E N -0.531 119.003 120.200 -1.111 0.000 2.110 135 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 135 E C 2.058 178.325 176.600 -0.555 0.000 0.988 135 E CA 0.970 56.599 56.400 -1.285 0.000 0.804 135 E CB -0.137 28.953 29.700 -1.017 0.000 0.745 135 E HN 0.087 nan 8.360 nan 0.000 0.458 136 R N -0.007 120.222 120.500 -0.451 0.000 2.092 136 R HA -0.021 4.319 4.340 -0.000 0.000 0.231 136 R C 2.425 178.633 176.300 -0.153 0.000 1.119 136 R CA 1.318 57.281 56.100 -0.230 0.000 0.970 136 R CB -0.153 29.907 30.300 -0.401 0.000 0.864 136 R HN 0.291 nan 8.270 nan 0.000 0.440 137 I N -0.119 120.147 120.570 -0.506 0.000 2.439 137 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 137 I C 2.583 178.743 176.117 0.071 0.000 1.139 137 I CA 0.988 62.006 61.300 -0.471 0.000 1.438 137 I CB -0.410 37.265 38.000 -0.542 0.000 1.085 137 I HN 0.316 nan 8.210 nan 0.000 0.427 138 H N 0.170 119.240 119.070 0.001 0.000 2.387 138 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 138 H C 2.357 177.697 175.328 0.020 0.000 1.090 138 H CA 1.833 57.870 56.048 -0.017 0.000 1.332 138 H CB 0.270 29.802 29.762 -0.383 0.000 1.386 138 H HN 0.221 nan 8.280 nan 0.000 0.516 139 S N -0.208 115.523 115.700 0.051 0.000 2.402 139 S HA -0.099 4.371 4.470 -0.000 0.000 0.229 139 S C 2.282 176.940 174.600 0.097 0.000 1.021 139 S CA 1.058 59.304 58.200 0.077 0.000 0.974 139 S CB -0.272 63.010 63.200 0.136 0.000 0.800 139 S HN 0.550 nan 8.310 nan 0.000 0.484 140 M N 0.648 120.353 119.600 0.175 0.000 2.160 140 M HA 0.056 4.536 4.480 -0.000 0.000 0.264 140 M C -0.198 176.188 176.300 0.142 0.000 1.073 140 M CA 1.323 56.759 55.300 0.226 0.000 1.142 140 M CB 0.139 32.984 32.600 0.408 0.000 1.358 140 M HN 0.332 nan 8.290 nan 0.000 0.422 141 N N -0.027 118.743 118.700 0.117 0.000 2.747 141 N HA 0.234 4.974 4.740 -0.000 0.000 0.262 141 N C -2.532 173.040 175.510 0.103 0.000 1.261 141 N CA -1.414 51.690 53.050 0.089 0.000 0.809 141 N CB 1.308 39.869 38.487 0.123 0.000 1.450 141 N HN -0.019 nan 8.380 nan 0.000 0.560 142 P HA -0.029 nan 4.420 nan 0.000 0.230 142 P C 0.790 178.252 177.300 0.270 0.000 1.158 142 P CA 0.952 64.014 63.100 -0.063 0.000 0.769 142 P CB 0.174 31.617 31.700 -0.429 0.000 0.807 143 T N -3.852 110.825 114.554 0.205 0.000 3.081 143 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 143 T C 0.980 175.757 174.700 0.128 0.000 1.100 143 T CA -0.457 61.769 62.100 0.210 0.000 1.038 143 T CB -0.735 68.192 68.868 0.098 0.000 0.962 143 T HN -0.027 nan 8.240 nan 0.000 0.516 144 I N 2.163 122.832 120.570 0.164 0.000 2.993 144 I HA 0.030 4.200 4.170 -0.000 0.000 0.301 144 I C 0.148 176.266 176.117 0.002 0.000 1.229 144 I CA -0.019 61.320 61.300 0.066 0.000 1.435 144 I CB 0.490 38.545 38.000 0.092 0.000 1.328 144 I HN 0.192 nan 8.210 nan 0.000 0.584 145 R N 7.287 127.756 120.500 -0.052 0.000 2.255 145 R HA 0.536 4.876 4.340 -0.000 0.000 0.326 145 R C -1.184 175.197 176.300 0.134 0.000 0.986 145 R CA -0.643 55.467 56.100 0.017 0.000 0.847 145 R CB 1.132 31.288 30.300 -0.239 0.000 1.111 145 R HN 0.543 nan 8.270 nan 0.000 0.452 146 L N 4.403 125.720 121.223 0.157 0.000 2.334 146 L HA 0.523 4.863 4.340 -0.000 0.000 0.275 146 L C -0.427 176.448 176.870 0.007 0.000 1.036 146 L CA -0.838 54.011 54.840 0.014 0.000 0.807 146 L CB 1.273 43.225 42.059 -0.178 0.000 1.231 146 L HN 0.389 nan 8.230 nan 0.000 0.438 147 L N 3.939 125.127 121.223 -0.058 0.000 2.313 147 L HA 0.525 4.865 4.340 -0.000 0.000 0.283 147 L C -0.944 175.786 176.870 -0.232 0.000 1.013 147 L CA -0.559 54.213 54.840 -0.114 0.000 0.816 147 L CB 2.042 44.083 42.059 -0.029 0.000 1.236 147 L HN 0.382 nan 8.230 nan 0.000 0.419 148 L N 5.492 126.529 121.223 -0.311 0.000 2.372 148 L HA 0.558 4.898 4.340 -0.000 0.000 0.273 148 L C -0.957 175.673 176.870 -0.399 0.000 0.989 148 L CA -0.076 54.503 54.840 -0.436 0.000 0.841 148 L CB 1.609 43.343 42.059 -0.542 0.000 1.225 148 L HN 0.517 nan 8.230 nan 0.000 0.414 149 I N 5.945 126.291 120.570 -0.374 0.000 2.321 149 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 149 I C -1.395 174.492 176.117 -0.383 0.000 0.998 149 I CA -0.461 60.658 61.300 -0.301 0.000 1.227 149 I CB 0.697 38.581 38.000 -0.193 0.000 1.368 149 I HN 0.619 nan 8.210 nan 0.000 0.466 150 L N 7.872 128.872 121.223 -0.372 0.000 2.354 150 L HA 0.658 4.998 4.340 -0.000 0.000 0.269 150 L C -0.423 176.336 176.870 -0.185 0.000 1.005 150 L CA -0.807 53.760 54.840 -0.455 0.000 0.819 150 L CB 2.005 43.625 42.059 -0.731 0.000 1.311 150 L HN 0.631 nan 8.230 nan 0.000 0.423 151 R N -0.656 119.737 120.500 -0.178 0.000 2.869 151 R HA 0.451 4.791 4.340 -0.000 0.000 0.263 151 R C -1.166 174.873 176.300 -0.436 0.000 1.066 151 R CA -1.035 55.025 56.100 -0.068 0.000 0.960 151 R CB 1.103 31.395 30.300 -0.013 0.000 1.221 151 R HN 0.487 nan 8.270 nan 0.000 0.474 152 D N 1.060 121.133 120.400 -0.546 0.000 2.752 152 D HA -0.049 4.591 4.640 -0.000 0.000 0.225 152 D C -1.495 174.337 176.300 -0.779 0.000 1.104 152 D CA -0.625 52.776 54.000 -1.000 0.000 0.832 152 D CB 0.945 41.554 40.800 -0.318 0.000 1.161 152 D HN 0.239 nan 8.370 nan 0.000 0.505 153 P HA -0.165 nan 4.420 nan 0.000 0.216 153 P C 1.005 177.836 177.300 -0.782 0.000 1.153 153 P CA 1.087 63.481 63.100 -1.176 0.000 0.858 153 P CB 0.196 30.824 31.700 -1.786 0.000 0.789 154 S N -0.750 114.731 115.700 -0.364 0.000 2.357 154 S HA -0.124 4.346 4.470 -0.000 0.000 0.221 154 S C 1.779 176.393 174.600 0.024 0.000 1.031 154 S CA 0.980 59.203 58.200 0.038 0.000 0.982 154 S CB -0.808 62.602 63.200 0.350 0.000 0.853 154 S HN 0.225 nan 8.310 nan 0.000 0.458 155 E N 1.370 121.589 120.200 0.031 0.000 2.085 155 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 155 E C 2.154 178.750 176.600 -0.007 0.000 0.994 155 E CA 0.736 57.186 56.400 0.083 0.000 0.801 155 E CB -0.296 29.483 29.700 0.131 0.000 0.743 155 E HN 0.358 nan 8.360 nan 0.000 0.453 156 R N 0.948 121.397 120.500 -0.085 0.000 2.120 156 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 156 R C 2.312 178.574 176.300 -0.063 0.000 1.123 156 R CA 0.871 56.924 56.100 -0.079 0.000 0.975 156 R CB -0.074 30.155 30.300 -0.119 0.000 0.866 156 R HN 0.030 nan 8.270 nan 0.000 0.446 157 V N 1.445 121.323 119.914 -0.059 0.000 2.307 157 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 157 V C 2.383 178.504 176.094 0.045 0.000 1.045 157 V CA 1.566 63.874 62.300 0.014 0.000 1.024 157 V CB -0.353 31.536 31.823 0.110 0.000 0.651 157 V HN 0.325 nan 8.190 nan 0.000 0.449 158 L N -0.155 121.047 121.223 -0.035 0.000 2.191 158 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 158 L C 2.610 179.339 176.870 -0.236 0.000 1.103 158 L CA 1.698 56.463 54.840 -0.126 0.000 0.769 158 L CB -0.662 41.215 42.059 -0.304 0.000 0.908 158 L HN 0.385 nan 8.230 nan 0.000 0.438 159 S N -0.494 115.052 115.700 -0.256 0.000 2.395 159 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 159 S C 1.743 176.350 174.600 0.011 0.000 1.027 159 S CA 1.149 59.294 58.200 -0.092 0.000 0.965 159 S CB -0.087 63.142 63.200 0.048 0.000 0.812 159 S HN 0.400 nan 8.310 nan 0.000 0.482 160 D N -0.158 120.256 120.400 0.023 0.000 2.117 160 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 160 D C 1.727 178.074 176.300 0.078 0.000 0.982 160 D CA 1.053 55.074 54.000 0.036 0.000 0.828 160 D CB -0.432 40.373 40.800 0.010 0.000 0.967 160 D HN 0.580 nan 8.370 nan 0.000 0.464 161 Y N 1.140 121.480 120.300 0.068 0.000 2.145 161 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 161 Y C 2.305 178.277 175.900 0.120 0.000 1.145 161 Y CA 2.311 60.511 58.100 0.167 0.000 1.148 161 Y CB -0.691 37.893 38.460 0.206 0.000 0.981 161 Y HN -0.106 nan 8.280 nan 0.000 0.507 162 T N 0.515 115.057 114.554 -0.021 0.000 2.720 162 T HA -0.319 4.031 4.350 -0.000 0.000 0.268 162 T C 1.762 176.406 174.700 -0.093 0.000 1.037 162 T CA 1.888 63.954 62.100 -0.057 0.000 1.144 162 T CB -0.377 68.568 68.868 0.129 0.000 0.864 162 T HN 0.538 nan 8.240 nan 0.000 0.444 163 Q N 0.440 120.214 119.800 -0.043 0.000 2.050 163 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 163 Q C 2.299 178.297 176.000 -0.004 0.000 0.980 163 Q CA 1.507 57.318 55.803 0.012 0.000 0.840 163 Q CB -0.316 28.433 28.738 0.018 0.000 0.898 163 Q HN 0.345 nan 8.270 nan 0.000 0.424 164 V N 1.078 120.914 119.914 -0.130 0.000 2.392 164 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 164 V C 2.294 178.149 176.094 -0.397 0.000 1.059 164 V CA 1.539 63.702 62.300 -0.228 0.000 1.051 164 V CB -0.753 30.880 31.823 -0.317 0.000 0.658 164 V HN 0.459 nan 8.190 nan 0.000 0.455 165 L N -0.081 120.827 121.223 -0.525 0.000 1.994 165 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 165 L C 2.353 179.174 176.870 -0.082 0.000 1.071 165 L CA 2.392 56.992 54.840 -0.400 0.000 0.745 165 L CB -1.114 40.710 42.059 -0.392 0.000 0.892 165 L HN 0.474 nan 8.230 nan 0.000 0.431 166 Y N 0.696 120.916 120.300 -0.134 0.000 2.128 166 Y HA -0.309 4.241 4.550 0.000 0.000 0.284 166 Y C 2.395 178.272 175.900 -0.038 0.000 1.154 166 Y CA 2.246 60.315 58.100 -0.051 0.000 1.149 166 Y CB -0.557 37.882 38.460 -0.035 0.000 0.976 166 Y HN 0.381 nan 8.280 nan 0.000 0.505 167 N N -0.235 118.414 118.700 -0.085 0.000 2.104 167 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 167 N C 1.588 176.961 175.510 -0.229 0.000 1.024 167 N CA 2.001 54.925 53.050 -0.211 0.000 0.853 167 N CB -0.751 37.681 38.487 -0.092 0.000 1.008 167 N HN 0.554 nan 8.380 nan 0.000 0.424 168 H N 0.025 118.956 119.070 -0.233 0.000 2.357 168 H HA 0.041 4.597 4.556 -0.000 0.000 0.301 168 H C 1.845 177.099 175.328 -0.124 0.000 1.082 168 H CA 0.806 56.755 56.048 -0.165 0.000 1.342 168 H CB -0.274 29.389 29.762 -0.164 0.000 1.389 168 H HN 0.027 nan 8.280 nan 0.000 0.511 169 L N 0.566 121.785 121.223 -0.006 0.000 1.970 169 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 169 L C 1.939 178.744 176.870 -0.107 0.000 1.071 169 L CA 1.765 56.586 54.840 -0.032 0.000 0.751 169 L CB -0.692 41.360 42.059 -0.013 0.000 0.889 169 L HN 0.318 nan 8.230 nan 0.000 0.432 170 Q N -0.650 119.003 119.800 -0.244 0.000 2.591 170 Q HA -0.184 4.156 4.340 -0.000 0.000 0.219 170 Q C 1.149 177.049 176.000 -0.168 0.000 0.981 170 Q CA 0.653 56.311 55.803 -0.242 0.000 0.945 170 Q CB -0.095 28.394 28.738 -0.416 0.000 0.985 170 Q HN 0.336 nan 8.270 nan 0.000 0.542 171 K N -1.611 118.707 120.400 -0.138 0.000 2.592 171 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 171 K C 0.019 176.581 176.600 -0.062 0.000 1.070 171 K CA 0.550 56.772 56.287 -0.109 0.000 1.062 171 K CB 0.106 32.514 32.500 -0.152 0.000 0.814 171 K HN 0.300 nan 8.250 nan 0.000 0.502 172 H N -2.279 116.766 119.070 -0.041 0.000 2.781 172 H HA -0.219 4.337 4.556 -0.000 0.000 0.301 172 H C -0.225 175.112 175.328 0.016 0.000 1.124 172 H CA 1.632 57.675 56.048 -0.009 0.000 1.154 172 H CB -2.569 27.186 29.762 -0.010 0.000 1.355 172 H HN 0.516 nan 8.280 nan 0.000 0.385 173 K N 1.163 121.583 120.400 0.034 0.000 2.156 173 K HA 0.788 5.108 4.320 -0.000 0.000 0.254 173 K C -2.358 174.338 176.600 0.161 0.000 0.950 173 K CA -1.323 55.019 56.287 0.092 0.000 0.849 173 K CB 1.285 33.840 32.500 0.091 0.000 1.100 173 K HN 0.616 nan 8.250 nan 0.000 0.434 174 P HA 0.439 nan 4.420 nan 0.000 0.282 174 P C -1.524 175.902 177.300 0.210 0.000 1.249 174 P CA -0.314 62.877 63.100 0.151 0.000 0.806 174 P CB 0.661 32.415 31.700 0.090 0.000 0.984 175 Y N 1.891 122.174 120.300 -0.030 0.000 2.479 175 Y HA 0.412 4.962 4.550 -0.000 0.000 0.338 175 Y C -2.329 173.560 175.900 -0.018 0.000 1.055 175 Y CA -2.061 55.967 58.100 -0.120 0.000 1.023 175 Y CB 1.319 39.603 38.460 -0.293 0.000 1.287 175 Y HN 0.335 nan 8.280 nan 0.000 0.447 176 P HA 0.303 nan 4.420 nan 0.000 0.273 176 P C -2.773 174.505 177.300 -0.036 0.000 1.250 176 P CA -1.128 61.857 63.100 -0.191 0.000 0.793 176 P CB 0.089 31.606 31.700 -0.305 0.000 1.011 177 P HA 0.180 nan 4.420 nan 0.000 0.274 177 P C 0.938 178.095 177.300 -0.239 0.000 1.237 177 P CA -0.227 62.848 63.100 -0.041 0.000 0.793 177 P CB 0.449 32.108 31.700 -0.068 0.000 0.977 178 I N 1.102 121.334 120.570 -0.564 0.000 2.454 178 I HA -0.286 3.884 4.170 -0.000 0.000 0.254 178 I C 1.178 177.035 176.117 -0.433 0.000 1.156 178 I CA 1.733 62.553 61.300 -0.801 0.000 1.433 178 I CB 0.068 37.406 38.000 -1.103 0.000 1.082 178 I HN 0.380 nan 8.210 nan 0.000 0.432 179 E N 0.570 120.590 120.200 -0.300 0.000 2.204 179 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 179 E C 1.566 178.031 176.600 -0.224 0.000 0.989 179 E CA 1.090 57.355 56.400 -0.225 0.000 0.824 179 E CB -0.207 29.396 29.700 -0.160 0.000 0.756 179 E HN 0.497 nan 8.360 nan 0.000 0.477 180 D N 0.172 120.433 120.400 -0.231 0.000 2.224 180 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 180 D C 1.736 177.868 176.300 -0.281 0.000 0.965 180 D CA 0.718 54.588 54.000 -0.217 0.000 0.852 180 D CB 0.027 40.709 40.800 -0.197 0.000 0.947 180 D HN 0.217 nan 8.370 nan 0.000 0.494 181 L N -0.168 120.818 121.223 -0.395 0.000 2.209 181 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 181 L C 2.336 178.841 176.870 -0.609 0.000 1.094 181 L CA 0.347 54.832 54.840 -0.592 0.000 0.790 181 L CB -0.040 41.487 42.059 -0.887 0.000 0.932 181 L HN -0.018 nan 8.230 nan 0.000 0.447 182 L N -1.151 119.805 121.223 -0.446 0.000 2.131 182 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 182 L C 0.648 177.395 176.870 -0.206 0.000 1.087 182 L CA 0.596 55.272 54.840 -0.274 0.000 0.767 182 L CB 0.090 42.036 42.059 -0.187 0.000 0.917 182 L HN 0.210 nan 8.230 nan 0.000 0.441 183 M N -0.285 119.199 119.600 -0.194 0.000 2.393 183 M HA 0.413 4.893 4.480 -0.000 0.000 0.316 183 M C -0.732 175.485 176.300 -0.138 0.000 1.087 183 M CA -0.129 55.081 55.300 -0.150 0.000 0.937 183 M CB 2.011 34.535 32.600 -0.128 0.000 1.668 183 M HN 0.002 nan 8.290 nan 0.000 0.438 184 R N 1.815 122.248 120.500 -0.113 0.000 2.566 184 R HA 0.300 4.640 4.340 -0.000 0.000 0.271 184 R C -1.030 175.225 176.300 -0.075 0.000 1.071 184 R CA -0.159 55.883 56.100 -0.096 0.000 0.915 184 R CB 1.226 31.469 30.300 -0.096 0.000 1.228 184 R HN 0.827 nan 8.270 nan 0.000 0.449 185 D N 3.029 123.390 120.400 -0.065 0.000 2.882 185 D HA -0.203 4.437 4.640 -0.000 0.000 0.229 185 D C 0.614 176.883 176.300 -0.051 0.000 1.167 185 D CA 1.939 55.907 54.000 -0.052 0.000 0.759 185 D CB -1.004 39.768 40.800 -0.046 0.000 1.088 185 D HN 1.106 nan 8.370 nan 0.000 0.425 186 G N -0.386 108.379 108.800 -0.058 0.000 2.136 186 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.242 186 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.242 186 G C 0.232 175.096 174.900 -0.059 0.000 0.989 186 G CA 0.553 45.619 45.100 -0.056 0.000 0.682 186 G HN 0.545 nan 8.290 nan 0.000 0.522 187 R N -1.215 119.244 120.500 -0.069 0.000 2.807 187 R HA 0.638 4.978 4.340 -0.000 0.000 0.276 187 R C -0.572 175.668 176.300 -0.100 0.000 0.979 187 R CA -1.205 54.851 56.100 -0.074 0.000 0.928 187 R CB 1.597 31.859 30.300 -0.062 0.000 1.191 187 R HN 0.154 nan 8.270 nan 0.000 0.471 188 L N 2.419 123.572 121.223 -0.117 0.000 2.410 188 L HA 0.103 4.443 4.340 -0.000 0.000 0.273 188 L C -0.099 176.671 176.870 -0.167 0.000 1.144 188 L CA 0.054 54.792 54.840 -0.170 0.000 0.863 188 L CB 0.165 42.084 42.059 -0.234 0.000 1.140 188 L HN 0.482 nan 8.230 nan 0.000 0.463 189 N N 4.898 123.504 118.700 -0.156 0.000 2.421 189 N HA 0.059 4.799 4.740 -0.000 0.000 0.260 189 N C 0.384 175.835 175.510 -0.098 0.000 1.173 189 N CA 0.132 53.116 53.050 -0.111 0.000 0.960 189 N CB 0.121 38.545 38.487 -0.106 0.000 1.273 189 N HN 0.727 nan 8.380 nan 0.000 0.497 190 L N 1.350 122.513 121.223 -0.099 0.000 2.650 190 L HA 0.101 4.441 4.340 -0.000 0.000 0.235 190 L C 0.484 177.360 176.870 0.009 0.000 1.149 190 L CA 0.346 55.137 54.840 -0.081 0.000 0.887 190 L CB -0.077 41.952 42.059 -0.049 0.000 1.021 190 L HN 0.435 nan 8.230 nan 0.000 0.441 191 D N -1.309 119.113 120.400 0.037 0.000 2.398 191 D HA -0.021 4.619 4.640 -0.000 0.000 0.210 191 D C 0.143 176.532 176.300 0.148 0.000 1.094 191 D CA -0.026 54.017 54.000 0.072 0.000 0.839 191 D CB 0.496 41.326 40.800 0.049 0.000 0.963 191 D HN 0.125 nan 8.370 nan 0.000 0.506 192 Y N 3.188 123.483 120.300 -0.008 0.000 2.584 192 Y HA 0.041 4.591 4.550 -0.000 0.000 0.351 192 Y C 1.375 177.311 175.900 0.061 0.000 1.030 192 Y CA -0.552 57.561 58.100 0.021 0.000 1.332 192 Y CB 0.144 38.600 38.460 -0.006 0.000 1.148 192 Y HN -0.242 nan 8.280 nan 0.000 0.528 193 K N 3.987 124.397 120.400 0.016 0.000 2.107 193 K HA -0.311 4.009 4.320 -0.000 0.000 0.211 193 K C 2.160 178.650 176.600 -0.185 0.000 1.049 193 K CA 1.934 58.189 56.287 -0.052 0.000 0.927 193 K CB -0.248 32.254 32.500 0.003 0.000 0.714 193 K HN 0.766 nan 8.250 nan 0.000 0.452 194 A N 1.745 124.234 122.820 -0.552 0.000 1.884 194 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 194 A C 2.177 179.664 177.584 -0.162 0.000 1.197 194 A CA 1.741 53.503 52.037 -0.458 0.000 0.637 194 A CB -0.895 17.596 19.000 -0.849 0.000 0.827 194 A HN 0.223 nan 8.150 nan 0.000 0.450 195 L N -0.280 120.877 121.223 -0.109 0.000 2.013 195 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 195 L C 2.700 179.731 176.870 0.269 0.000 1.073 195 L CA 1.873 56.832 54.840 0.199 0.000 0.753 195 L CB -0.805 41.315 42.059 0.101 0.000 0.890 195 L HN 0.639 nan 8.230 nan 0.000 0.432 196 N N 0.839 119.643 118.700 0.172 0.000 2.149 196 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 196 N C 1.891 177.577 175.510 0.293 0.000 1.019 196 N CA 1.282 54.467 53.050 0.225 0.000 0.857 196 N CB 0.032 38.630 38.487 0.185 0.000 0.997 196 N HN 0.338 nan 8.380 nan 0.000 0.426 197 R N -0.194 120.412 120.500 0.178 0.000 2.237 197 R HA 0.068 4.408 4.340 -0.000 0.000 0.219 197 R C 1.517 177.924 176.300 0.179 0.000 1.080 197 R CA 0.650 56.845 56.100 0.157 0.000 0.995 197 R CB 0.014 30.355 30.300 0.069 0.000 0.875 197 R HN 0.122 nan 8.270 nan 0.000 0.462 198 S N 0.491 116.208 115.700 0.029 0.000 2.575 198 S HA 0.195 4.665 4.470 -0.000 0.000 0.215 198 S C 0.564 174.808 174.600 -0.593 0.000 0.966 198 S CA -0.058 57.865 58.200 -0.463 0.000 0.911 198 S CB 0.309 63.077 63.200 -0.721 0.000 0.780 198 S HN 0.176 nan 8.310 nan 0.000 0.514 199 L N 2.559 123.779 121.223 -0.005 0.000 2.384 199 L HA 0.225 4.565 4.340 -0.000 0.000 0.258 199 L C 0.681 177.641 176.870 0.151 0.000 1.266 199 L CA -0.218 54.643 54.840 0.034 0.000 1.162 199 L CB -0.535 41.576 42.059 0.086 0.000 1.375 199 L HN 0.409 nan 8.230 nan 0.000 0.420 200 Y N -0.079 120.259 120.300 0.064 0.000 2.128 200 Y HA -0.353 4.197 4.550 -0.000 0.000 0.284 200 Y C 2.770 178.820 175.900 0.250 0.000 1.154 200 Y CA 1.151 59.299 58.100 0.080 0.000 1.149 200 Y CB -0.263 37.858 38.460 -0.564 0.000 0.976 200 Y HN 0.617 nan 8.280 nan 0.000 0.505 201 H N 0.719 120.010 119.070 0.370 0.000 2.319 201 H HA -0.230 4.326 4.556 -0.000 0.000 0.297 201 H C 2.186 177.647 175.328 0.222 0.000 1.097 201 H CA 1.599 57.897 56.048 0.416 0.000 1.285 201 H CB -0.105 29.827 29.762 0.284 0.000 1.368 201 H HN 0.392 nan 8.280 nan 0.000 0.495 202 A N 0.848 123.737 122.820 0.116 0.000 1.933 202 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 202 A C 2.142 179.597 177.584 -0.215 0.000 1.175 202 A CA 1.524 53.506 52.037 -0.092 0.000 0.628 202 A CB -0.617 18.279 19.000 -0.174 0.000 0.814 202 A HN 0.571 nan 8.150 nan 0.000 0.444 203 H N -2.271 116.807 119.070 0.012 0.000 2.448 203 H HA 0.048 4.604 4.556 -0.000 0.000 0.292 203 H C 1.991 177.344 175.328 0.042 0.000 1.035 203 H CA 1.583 57.542 56.048 -0.148 0.000 1.349 203 H CB -0.227 29.141 29.762 -0.656 0.000 1.425 203 H HN 0.504 nan 8.280 nan 0.000 0.539 204 M N 1.062 120.848 119.600 0.311 0.000 2.065 204 M HA -0.115 4.365 4.480 -0.000 0.000 0.259 204 M C 2.171 178.652 176.300 0.303 0.000 1.069 204 M CA 1.255 56.824 55.300 0.448 0.000 1.110 204 M CB -0.735 32.160 32.600 0.492 0.000 1.328 204 M HN 0.114 nan 8.290 nan 0.000 0.405 205 L N -0.071 121.196 121.223 0.074 0.000 2.103 205 L HA -0.335 4.005 4.340 -0.000 0.000 0.215 205 L C 2.409 179.323 176.870 0.073 0.000 1.080 205 L CA 1.538 56.383 54.840 0.010 0.000 0.764 205 L CB -1.162 40.834 42.059 -0.105 0.000 0.890 205 L HN 0.467 nan 8.230 nan 0.000 0.435 206 N N -0.530 118.225 118.700 0.091 0.000 2.120 206 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 206 N C 1.650 177.191 175.510 0.051 0.000 1.024 206 N CA 1.502 54.569 53.050 0.028 0.000 0.852 206 N CB -0.165 38.301 38.487 -0.035 0.000 1.003 206 N HN 0.321 nan 8.380 nan 0.000 0.424 207 W N 1.070 122.491 121.300 0.201 0.000 2.436 207 W HA 0.165 4.825 4.660 0.000 0.000 0.284 207 W C 2.080 178.803 176.519 0.341 0.000 1.225 207 W CA 0.080 57.626 57.345 0.336 0.000 1.271 207 W CB -0.490 29.166 29.460 0.327 0.000 1.114 207 W HN 0.010 nan 8.180 nan 0.000 0.559 208 L N 0.207 121.655 121.223 0.376 0.000 2.465 208 L HA -0.063 4.277 4.340 -0.000 0.000 0.224 208 L C 2.140 179.036 176.870 0.043 0.000 1.145 208 L CA 0.840 55.813 54.840 0.222 0.000 0.834 208 L CB -0.493 41.655 42.059 0.149 0.000 0.944 208 L HN -0.022 nan 8.230 nan 0.000 0.451 209 R N -1.049 119.419 120.500 -0.052 0.000 2.235 209 R HA -0.033 4.307 4.340 -0.000 0.000 0.213 209 R C 1.163 177.016 176.300 -0.744 0.000 1.059 209 R CA 1.032 56.898 56.100 -0.390 0.000 0.997 209 R CB 0.133 30.131 30.300 -0.502 0.000 0.884 209 R HN 0.264 nan 8.270 nan 0.000 0.462 210 F N -2.099 117.710 119.950 -0.235 0.000 2.789 210 F HA 0.296 4.823 4.527 -0.000 0.000 0.320 210 F C -0.101 175.280 175.800 -0.698 0.000 1.079 210 F CA -0.359 57.291 58.000 -0.583 0.000 1.205 210 F CB 0.789 39.298 39.000 -0.818 0.000 1.046 210 F HN -0.247 nan 8.300 nan 0.000 0.586 211 F N 0.211 120.318 119.950 0.261 0.000 2.588 211 F HA 0.548 5.075 4.527 -0.000 0.000 0.310 211 F C -2.588 173.297 175.800 0.141 0.000 1.082 211 F CA -3.107 55.047 58.000 0.256 0.000 0.929 211 F CB 0.977 40.197 39.000 0.366 0.000 1.254 211 F HN -0.345 nan 8.300 nan 0.000 0.455 212 P HA 0.114 nan 4.420 nan 0.000 0.276 212 P C 0.760 178.145 177.300 0.143 0.000 1.230 212 P CA -0.283 62.849 63.100 0.052 0.000 0.776 212 P CB 0.876 32.458 31.700 -0.197 0.000 0.888 213 L N 3.930 125.224 121.223 0.120 0.000 2.089 213 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 213 L C 2.068 179.032 176.870 0.158 0.000 1.079 213 L CA 2.509 57.428 54.840 0.131 0.000 0.758 213 L CB -1.406 40.700 42.059 0.077 0.000 0.891 213 L HN 0.559 nan 8.230 nan 0.000 0.433 214 G N -2.632 106.258 108.800 0.150 0.000 2.625 214 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.214 214 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.214 214 G C 1.120 176.329 174.900 0.515 0.000 1.132 214 G CA 0.686 45.937 45.100 0.252 0.000 0.782 214 G HN 0.692 nan 8.290 nan 0.000 0.538 215 H N -0.997 118.256 119.070 0.305 0.000 2.594 215 H HA 0.352 4.908 4.556 -0.000 0.000 0.279 215 H C -0.046 175.507 175.328 0.374 0.000 1.042 215 H CA -0.406 55.872 56.048 0.382 0.000 1.177 215 H CB 0.821 30.769 29.762 0.310 0.000 1.524 215 H HN 0.232 nan 8.280 nan 0.000 0.537 216 I N 1.861 122.618 120.570 0.313 0.000 2.464 216 I HA 0.037 4.207 4.170 -0.000 0.000 0.277 216 I C -0.531 175.483 176.117 -0.173 0.000 1.040 216 I CA -0.667 60.669 61.300 0.060 0.000 1.153 216 I CB 0.813 38.850 38.000 0.062 0.000 1.274 216 I HN 0.194 nan 8.210 nan 0.000 0.469 217 H N 6.941 125.604 119.070 -0.678 0.000 2.819 217 H HA 0.393 4.949 4.556 -0.000 0.000 0.303 217 H C -0.472 174.595 175.328 -0.434 0.000 1.058 217 H CA 0.090 55.620 56.048 -0.862 0.000 1.471 217 H CB 0.674 29.369 29.762 -1.780 0.000 1.480 217 H HN 0.431 nan 8.280 nan 0.000 0.517 218 I N 6.735 126.837 120.570 -0.780 0.000 2.312 218 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 218 I C -0.307 175.486 176.117 -0.541 0.000 1.031 218 I CA -0.723 60.291 61.300 -0.476 0.000 1.293 218 I CB 1.019 38.945 38.000 -0.125 0.000 1.403 218 I HN 0.329 nan 8.210 nan 0.000 0.484 219 V N 5.664 125.363 119.914 -0.358 0.000 2.498 219 V HA 0.045 4.165 4.120 -0.000 0.000 0.279 219 V C 0.440 176.484 176.094 -0.083 0.000 1.048 219 V CA -0.375 61.816 62.300 -0.181 0.000 0.967 219 V CB 1.423 33.187 31.823 -0.099 0.000 0.988 219 V HN 0.631 nan 8.190 nan 0.000 0.473 220 D N 4.268 124.683 120.400 0.025 0.000 2.416 220 D HA 0.127 4.767 4.640 -0.000 0.000 0.240 220 D C 1.370 177.710 176.300 0.066 0.000 1.250 220 D CA 0.531 54.606 54.000 0.125 0.000 0.967 220 D CB 1.164 42.076 40.800 0.187 0.000 1.059 220 D HN 0.658 nan 8.370 nan 0.000 0.512 221 G N 3.562 112.378 108.800 0.027 0.000 2.469 221 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 221 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 221 G C 1.231 176.178 174.900 0.077 0.000 1.136 221 G CA 0.509 45.623 45.100 0.023 0.000 0.759 221 G HN 0.426 nan 8.290 nan 0.000 0.562 222 D N 0.345 120.826 120.400 0.135 0.000 2.097 222 D HA -0.051 4.589 4.640 -0.000 0.000 0.195 222 D C 2.684 179.041 176.300 0.095 0.000 0.989 222 D CA 0.662 54.745 54.000 0.139 0.000 0.827 222 D CB -0.282 40.639 40.800 0.200 0.000 0.966 222 D HN 0.266 nan 8.370 nan 0.000 0.456 223 R N -0.070 120.477 120.500 0.078 0.000 2.096 223 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 223 R C 2.301 178.595 176.300 -0.010 0.000 1.127 223 R CA 0.377 56.491 56.100 0.023 0.000 0.968 223 R CB -0.389 29.915 30.300 0.006 0.000 0.861 223 R HN 0.131 nan 8.270 nan 0.000 0.440 224 L N 1.068 122.291 121.223 0.000 0.000 2.083 224 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 224 L C 1.977 178.853 176.870 0.009 0.000 1.083 224 L CA 1.608 56.431 54.840 -0.029 0.000 0.752 224 L CB -0.164 41.891 42.059 -0.007 0.000 0.899 224 L HN 0.134 nan 8.230 nan 0.000 0.433 225 I N -1.034 119.590 120.570 0.089 0.000 2.226 225 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 225 I C 2.549 178.768 176.117 0.169 0.000 1.100 225 I CA 1.258 62.673 61.300 0.191 0.000 1.374 225 I CB -0.239 37.891 38.000 0.217 0.000 1.057 225 I HN 0.230 nan 8.210 nan 0.000 0.413 226 R N -0.293 120.253 120.500 0.077 0.000 2.127 226 R HA -0.019 4.321 4.340 -0.000 0.000 0.217 226 R C -0.009 176.296 176.300 0.008 0.000 1.074 226 R CA 0.802 56.939 56.100 0.062 0.000 0.991 226 R CB 0.167 30.476 30.300 0.016 0.000 0.895 226 R HN 0.136 nan 8.270 nan 0.000 0.450 227 D N -1.327 118.984 120.400 -0.149 0.000 2.445 227 D HA 0.151 4.791 4.640 -0.000 0.000 0.236 227 D C -2.230 173.843 176.300 -0.379 0.000 1.315 227 D CA -1.713 52.096 54.000 -0.318 0.000 0.924 227 D CB 1.352 42.064 40.800 -0.147 0.000 1.447 227 D HN -0.238 nan 8.370 nan 0.000 0.532 228 P HA -0.174 nan 4.420 nan 0.000 0.213 228 P C 1.534 178.518 177.300 -0.527 0.000 1.176 228 P CA 0.683 63.439 63.100 -0.573 0.000 0.919 228 P CB 0.015 31.200 31.700 -0.858 0.000 0.791 229 F N 1.082 120.480 119.950 -0.920 0.000 2.045 229 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 229 F C -0.824 174.835 175.800 -0.236 0.000 1.114 229 F CA 2.007 59.677 58.000 -0.549 0.000 1.207 229 F CB -2.164 36.630 39.000 -0.343 0.000 0.964 229 F HN 0.022 nan 8.300 nan 0.000 0.486 230 P HA -0.192 nan 4.420 nan 0.000 0.216 230 P C 1.664 178.803 177.300 -0.268 0.000 1.154 230 P CA 2.221 65.112 63.100 -0.347 0.000 0.865 230 P CB -0.090 31.497 31.700 -0.189 0.000 0.789 231 E N -0.993 119.092 120.200 -0.191 0.000 2.107 231 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 231 E C 1.994 178.547 176.600 -0.078 0.000 0.982 231 E CA 0.844 57.184 56.400 -0.101 0.000 0.809 231 E CB -0.636 29.022 29.700 -0.071 0.000 0.756 231 E HN 0.229 nan 8.360 nan 0.000 0.459 232 I N 1.234 121.741 120.570 -0.104 0.000 2.493 232 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 232 I C 2.237 178.326 176.117 -0.046 0.000 1.160 232 I CA 1.009 62.305 61.300 -0.007 0.000 1.445 232 I CB -0.814 37.265 38.000 0.133 0.000 1.086 232 I HN 0.156 nan 8.210 nan 0.000 0.433 233 Q N 0.684 120.352 119.800 -0.220 0.000 2.079 233 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 233 Q C 2.174 178.091 176.000 -0.137 0.000 0.974 233 Q CA 1.356 57.013 55.803 -0.244 0.000 0.840 233 Q CB 0.011 28.458 28.738 -0.485 0.000 0.898 233 Q HN 0.450 nan 8.270 nan 0.000 0.430 234 K N -0.142 120.181 120.400 -0.128 0.000 2.147 234 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 234 K C 1.994 178.469 176.600 -0.208 0.000 1.049 234 K CA 1.180 57.401 56.287 -0.109 0.000 0.936 234 K CB -0.003 32.493 32.500 -0.006 0.000 0.722 234 K HN 0.039 nan 8.250 nan 0.000 0.446 235 V N 1.505 121.340 119.914 -0.133 0.000 2.427 235 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 235 V C 2.003 178.079 176.094 -0.030 0.000 1.051 235 V CA 1.654 63.886 62.300 -0.112 0.000 1.048 235 V CB -0.362 31.471 31.823 0.016 0.000 0.666 235 V HN 0.316 nan 8.190 nan 0.000 0.456 236 E N -0.068 120.122 120.200 -0.016 0.000 2.051 236 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 236 E C 2.534 179.116 176.600 -0.030 0.000 0.991 236 E CA 1.275 57.674 56.400 -0.001 0.000 0.799 236 E CB -0.135 29.599 29.700 0.057 0.000 0.748 236 E HN 0.514 nan 8.360 nan 0.000 0.449 237 R N -0.220 120.258 120.500 -0.037 0.000 2.075 237 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 237 R C 2.306 178.580 176.300 -0.043 0.000 1.126 237 R CA 1.139 57.216 56.100 -0.037 0.000 0.963 237 R CB -0.395 29.885 30.300 -0.032 0.000 0.858 237 R HN 0.188 nan 8.270 nan 0.000 0.435 238 F N 1.425 121.244 119.950 -0.218 0.000 2.161 238 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 238 F C 1.549 177.259 175.800 -0.151 0.000 1.089 238 F CA 1.387 59.252 58.000 -0.225 0.000 1.282 238 F CB -0.016 38.717 39.000 -0.444 0.000 1.010 238 F HN -0.100 nan 8.300 nan 0.000 0.485 239 L N 0.265 121.350 121.223 -0.231 0.000 2.611 239 L HA 0.092 4.432 4.340 -0.000 0.000 0.229 239 L C 0.705 177.436 176.870 -0.231 0.000 1.137 239 L CA 0.160 54.823 54.840 -0.294 0.000 0.901 239 L CB -0.618 41.362 42.059 -0.132 0.000 1.098 239 L HN 0.054 nan 8.230 nan 0.000 0.456 240 K N 0.417 120.704 120.400 -0.188 0.000 3.035 240 K HA -0.188 4.132 4.320 -0.000 0.000 0.262 240 K C -0.183 176.357 176.600 -0.100 0.000 1.024 240 K CA 0.448 56.658 56.287 -0.127 0.000 0.748 240 K CB -1.547 30.870 32.500 -0.138 0.000 1.247 240 K HN 0.302 nan 8.250 nan 0.000 0.482 241 L N 0.654 121.811 121.223 -0.109 0.000 2.421 241 L HA 0.250 4.590 4.340 -0.000 0.000 0.263 241 L C 1.134 178.022 176.870 0.031 0.000 1.122 241 L CA -0.585 54.176 54.840 -0.132 0.000 0.804 241 L CB 1.293 43.136 42.059 -0.360 0.000 1.150 241 L HN 0.194 nan 8.230 nan 0.000 0.457 242 S N 0.454 116.259 115.700 0.174 0.000 2.592 242 S HA 0.285 4.755 4.470 -0.000 0.000 0.271 242 S C -2.408 172.346 174.600 0.257 0.000 1.326 242 S CA -1.341 56.975 58.200 0.193 0.000 1.024 242 S CB 0.666 63.969 63.200 0.173 0.000 0.921 242 S HN 0.363 nan 8.310 nan 0.000 0.527 243 P HA 0.165 nan 4.420 nan 0.000 0.238 243 P C 0.342 177.709 177.300 0.112 0.000 1.729 243 P CA 0.059 63.245 63.100 0.143 0.000 1.055 243 P CB -0.050 31.714 31.700 0.107 0.000 1.980 244 Q N 0.425 120.263 119.800 0.063 0.000 2.089 244 Q HA 0.090 4.430 4.340 -0.000 0.000 0.195 244 Q C 1.077 177.061 176.000 -0.027 0.000 0.963 244 Q CA 0.642 56.379 55.803 -0.112 0.000 0.834 244 Q CB -0.117 28.281 28.738 -0.566 0.000 0.906 244 Q HN 0.412 nan 8.270 nan 0.000 0.452 245 I N 2.529 123.149 120.570 0.083 0.000 2.752 245 I HA -0.073 4.097 4.170 -0.000 0.000 0.287 245 I C 0.476 176.721 176.117 0.214 0.000 1.188 245 I CA 0.239 61.633 61.300 0.157 0.000 1.427 245 I CB 0.223 38.414 38.000 0.319 0.000 1.365 245 I HN 0.048 nan 8.210 nan 0.000 0.585 246 N N 3.244 121.928 118.700 -0.026 0.000 2.453 246 N HA 0.390 5.130 4.740 -0.000 0.000 0.290 246 N C 0.530 175.619 175.510 -0.702 0.000 1.250 246 N CA -0.478 52.381 53.050 -0.319 0.000 0.815 246 N CB 1.836 40.220 38.487 -0.172 0.000 1.381 246 N HN 0.619 nan 8.380 nan 0.000 0.510 247 A N 0.417 122.621 122.820 -1.027 0.000 1.972 247 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 247 A C 1.795 179.328 177.584 -0.085 0.000 1.169 247 A CA 2.037 53.684 52.037 -0.650 0.000 0.635 247 A CB -0.710 18.065 19.000 -0.374 0.000 0.810 247 A HN 0.686 nan 8.150 nan 0.000 0.446 248 S N -0.273 115.355 115.700 -0.120 0.000 2.595 248 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 248 S C 1.027 175.590 174.600 -0.062 0.000 0.974 248 S CA 1.112 59.291 58.200 -0.036 0.000 0.942 248 S CB -0.726 62.443 63.200 -0.052 0.000 0.766 248 S HN 0.664 nan 8.310 nan 0.000 0.536 249 N N 0.091 118.674 118.700 -0.196 0.000 2.412 249 N HA 0.283 5.023 4.740 -0.000 0.000 0.184 249 N C -0.740 174.404 175.510 -0.609 0.000 1.101 249 N CA 0.261 53.036 53.050 -0.459 0.000 0.881 249 N CB 0.163 38.210 38.487 -0.734 0.000 0.969 249 N HN 0.422 nan 8.380 nan 0.000 0.459 250 F N -0.362 119.653 119.950 0.109 0.000 2.577 250 F HA 0.441 4.968 4.527 -0.000 0.000 0.318 250 F C -0.738 175.297 175.800 0.393 0.000 1.065 250 F CA -1.403 56.733 58.000 0.226 0.000 0.929 250 F CB 1.295 40.392 39.000 0.161 0.000 1.237 250 F HN -0.142 nan 8.300 nan 0.000 0.468 251 Y N 0.365 120.968 120.300 0.503 0.000 2.482 251 Y HA 0.607 5.157 4.550 -0.000 0.000 0.334 251 Y C -1.744 174.211 175.900 0.091 0.000 1.091 251 Y CA -2.117 56.158 58.100 0.292 0.000 1.027 251 Y CB 0.668 39.208 38.460 0.134 0.000 1.306 251 Y HN 0.560 nan 8.280 nan 0.000 0.446 252 F N 4.630 124.364 119.950 -0.360 0.000 2.471 252 F HA 0.378 4.905 4.527 0.000 0.000 0.353 252 F C -0.219 175.434 175.800 -0.245 0.000 1.113 252 F CA -0.040 57.540 58.000 -0.700 0.000 1.262 252 F CB 0.766 39.349 39.000 -0.695 0.000 1.146 252 F HN 0.766 nan 8.300 nan 0.000 0.578 253 N N 5.646 123.680 118.700 -1.111 0.000 2.573 253 N HA 0.146 4.886 4.740 -0.000 0.000 0.262 253 N C 0.122 175.126 175.510 -0.842 0.000 1.029 253 N CA -0.342 52.333 53.050 -0.625 0.000 0.882 253 N CB 1.139 39.392 38.487 -0.390 0.000 1.204 253 N HN 0.729 nan 8.380 nan 0.000 0.519 254 K N 1.021 121.108 120.400 -0.521 0.000 2.209 254 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 254 K C 1.198 177.697 176.600 -0.167 0.000 1.048 254 K CA 1.251 57.362 56.287 -0.294 0.000 0.940 254 K CB 0.206 32.693 32.500 -0.021 0.000 0.729 254 K HN 0.433 nan 8.250 nan 0.000 0.451 255 T N 1.335 115.814 114.554 -0.125 0.000 2.857 255 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 255 T C 1.849 176.517 174.700 -0.053 0.000 1.048 255 T CA 1.403 63.468 62.100 -0.058 0.000 1.139 255 T CB -0.003 68.849 68.868 -0.027 0.000 0.874 255 T HN 0.132 nan 8.240 nan 0.000 0.455 256 K N 0.658 121.004 120.400 -0.090 0.000 2.044 256 K HA 0.128 4.448 4.320 -0.000 0.000 0.204 256 K C 1.501 178.139 176.600 0.063 0.000 1.049 256 K CA 1.497 57.779 56.287 -0.009 0.000 0.945 256 K CB -0.456 32.029 32.500 -0.025 0.000 0.724 256 K HN 0.345 nan 8.250 nan 0.000 0.440 257 G N -1.497 107.201 108.800 -0.170 0.000 2.144 257 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 257 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 257 G C -0.079 174.514 174.900 -0.512 0.000 0.988 257 G CA 0.154 45.104 45.100 -0.251 0.000 0.659 257 G HN 0.199 nan 8.290 nan 0.000 0.522 258 F N -1.674 118.122 119.950 -0.256 0.000 2.715 258 F HA 0.707 5.234 4.527 0.000 0.000 0.318 258 F C 0.225 175.924 175.800 -0.167 0.000 1.141 258 F CA -1.709 56.285 58.000 -0.010 0.000 0.950 258 F CB 0.654 39.673 39.000 0.032 0.000 1.374 258 F HN -0.023 nan 8.300 nan 0.000 0.477 259 Y N 0.277 120.718 120.300 0.235 0.000 2.326 259 Y HA 0.441 4.991 4.550 -0.000 0.000 0.333 259 Y C 0.288 176.143 175.900 -0.075 0.000 1.240 259 Y CA 0.152 58.298 58.100 0.076 0.000 1.365 259 Y CB 0.798 39.373 38.460 0.191 0.000 1.289 259 Y HN 0.457 nan 8.280 nan 0.000 0.548 260 c N 2.311 120.791 118.600 -0.199 0.000 3.044 260 c HA 0.644 5.214 4.570 -0.000 0.000 0.315 260 c C -0.447 173.588 174.090 -0.091 0.000 1.320 260 c CA -1.310 54.874 56.329 -0.243 0.000 1.582 260 c CB 1.206 43.422 42.510 -0.490 0.000 2.039 260 c HN 0.625 nan 8.230 nan 0.000 0.466 261 L N 0.806 122.043 121.223 0.023 0.000 2.358 261 L HA 0.663 5.003 4.340 -0.000 0.000 0.268 261 L C 0.158 177.092 176.870 0.107 0.000 1.032 261 L CA -0.481 54.370 54.840 0.018 0.000 0.805 261 L CB 0.547 42.584 42.059 -0.036 0.000 1.253 261 L HN 0.581 nan 8.230 nan 0.000 0.452 262 R N 0.310 120.804 120.500 -0.009 0.000 2.629 262 R HA 0.321 4.661 4.340 -0.000 0.000 0.275 262 R C -1.087 175.172 176.300 -0.068 0.000 1.719 262 R CA -0.162 55.940 56.100 0.004 0.000 1.472 262 R CB 1.101 31.418 30.300 0.027 0.000 1.237 262 R HN 0.857 nan 8.270 nan 0.000 0.589 263 D N 0.862 121.232 120.400 -0.050 0.000 2.163 263 D HA 0.652 5.292 4.640 -0.000 0.000 0.248 263 D C 0.980 177.258 176.300 -0.037 0.000 1.035 263 D CA 0.347 54.313 54.000 -0.056 0.000 0.872 263 D CB 1.289 42.062 40.800 -0.046 0.000 1.183 263 D HN 0.576 nan 8.370 nan 0.000 0.445 264 S N -0.565 115.112 115.700 -0.040 0.000 4.116 264 S HA 0.024 4.494 4.470 -0.000 0.000 0.623 264 S C 1.839 176.419 174.600 -0.033 0.000 1.933 264 S CA 2.075 60.257 58.200 -0.031 0.000 4.224 264 S CB -1.544 61.643 63.200 -0.021 0.000 0.208 264 S HN 2.075 nan 8.310 nan 0.000 0.527 265 G N 0.050 108.833 108.800 -0.027 0.000 2.958 265 G HA2 0.627 4.587 3.960 -0.000 0.000 0.225 265 G HA3 0.627 4.587 3.960 -0.000 0.000 0.225 265 G C 0.561 175.445 174.900 -0.027 0.000 1.036 265 G CA 1.491 46.572 45.100 -0.031 0.000 0.880 265 G HN 1.675 nan 8.290 nan 0.000 0.557 266 K N 0.677 121.068 120.400 -0.016 0.000 2.276 266 K HA 0.524 4.844 4.320 -0.000 0.000 0.259 266 K C -0.905 175.701 176.600 0.011 0.000 1.001 266 K CA 0.115 56.400 56.287 -0.004 0.000 0.927 266 K CB 0.113 32.613 32.500 0.001 0.000 0.969 266 K HN 0.173 nan 8.250 nan 0.000 0.490 267 D N -0.278 120.141 120.400 0.031 0.000 2.671 267 D HA 0.636 5.276 4.640 -0.000 0.000 0.232 267 D C -0.540 175.820 176.300 0.101 0.000 1.114 267 D CA -0.278 53.774 54.000 0.088 0.000 0.858 267 D CB 1.394 42.245 40.800 0.084 0.000 1.544 267 D HN 0.661 nan 8.370 nan 0.000 0.471 268 R N -0.161 120.418 120.500 0.133 0.000 2.664 268 R HA 0.784 5.124 4.340 -0.000 0.000 0.266 268 R C -1.638 174.708 176.300 0.077 0.000 1.046 268 R CA -0.736 55.421 56.100 0.096 0.000 0.885 268 R CB 0.281 30.623 30.300 0.071 0.000 1.254 268 R HN 0.431 nan 8.270 nan 0.000 0.465 269 c N 1.637 120.275 118.600 0.063 0.000 2.719 269 c HA 0.577 5.147 4.570 -0.000 0.000 0.327 269 c C 0.482 174.601 174.090 0.049 0.000 1.238 269 c CA -0.900 55.446 56.329 0.028 0.000 1.727 269 c CB 1.408 43.924 42.510 0.010 0.000 2.256 269 c HN 0.686 nan 8.230 nan 0.000 0.489 270 L N 1.364 122.589 121.223 0.003 0.000 2.473 270 L HA 0.201 4.541 4.340 -0.000 0.000 0.268 270 L C 1.027 177.943 176.870 0.078 0.000 1.215 270 L CA -0.069 54.757 54.840 -0.024 0.000 0.823 270 L CB 0.084 42.075 42.059 -0.112 0.000 1.099 270 L HN 0.745 nan 8.230 nan 0.000 0.483 271 H N 0.027 119.061 119.070 -0.059 0.000 2.765 271 H HA -0.062 4.494 4.556 -0.000 0.000 0.385 271 H C 1.151 176.432 175.328 -0.077 0.000 1.562 271 H CA 0.124 56.142 56.048 -0.050 0.000 1.473 271 H CB 0.593 30.336 29.762 -0.032 0.000 1.536 271 H HN 0.803 nan 8.280 nan 0.000 0.610 272 E N 0.273 120.513 120.200 0.067 0.000 2.265 272 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 272 E C 2.038 178.577 176.600 -0.102 0.000 0.996 272 E CA 1.200 57.588 56.400 -0.021 0.000 0.832 272 E CB -0.645 29.048 29.700 -0.012 0.000 0.756 272 E HN 0.631 nan 8.360 nan 0.000 0.491 273 S N -0.118 115.532 115.700 -0.083 0.000 2.522 273 S HA 0.050 4.520 4.470 -0.000 0.000 0.227 273 S C 0.886 175.377 174.600 -0.181 0.000 0.986 273 S CA 0.225 58.305 58.200 -0.200 0.000 0.929 273 S CB 0.162 63.316 63.200 -0.078 0.000 0.769 273 S HN 0.237 nan 8.310 nan 0.000 0.529 274 K N 1.886 122.192 120.400 -0.155 0.000 2.292 274 K HA 0.532 4.852 4.320 -0.000 0.000 0.270 274 K C 0.480 176.866 176.600 -0.358 0.000 1.062 274 K CA 0.124 56.276 56.287 -0.226 0.000 0.916 274 K CB 0.434 32.804 32.500 -0.217 0.000 1.166 274 K HN 0.385 nan 8.250 nan 0.000 0.458 275 G N 3.012 111.594 108.800 -0.362 0.000 2.181 275 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.152 275 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.152 275 G C -0.095 174.767 174.900 -0.063 0.000 1.026 275 G CA -0.672 44.164 45.100 -0.440 0.000 0.699 275 G HN 0.478 nan 8.290 nan 0.000 0.497 276 R N -0.076 120.396 120.500 -0.047 0.000 2.679 276 R HA 0.603 4.943 4.340 -0.000 0.000 0.269 276 R C 0.800 177.156 176.300 0.092 0.000 1.076 276 R CA 0.245 56.348 56.100 0.005 0.000 1.160 276 R CB 0.643 30.915 30.300 -0.047 0.000 1.054 276 R HN 0.614 nan 8.270 nan 0.000 0.507 277 A N 1.849 124.728 122.820 0.099 0.000 2.363 277 A HA 0.196 4.516 4.320 -0.000 0.000 0.270 277 A C -0.334 177.387 177.584 0.229 0.000 1.121 277 A CA -0.344 51.757 52.037 0.107 0.000 0.800 277 A CB 0.040 19.096 19.000 0.092 0.000 1.052 277 A HN 0.735 nan 8.150 nan 0.000 0.493 278 H N 1.369 120.515 119.070 0.126 0.000 2.597 278 H HA 0.306 4.862 4.556 -0.000 0.000 0.370 278 H C -1.912 173.495 175.328 0.131 0.000 1.281 278 H CA -1.329 54.805 56.048 0.142 0.000 1.422 278 H CB 0.234 30.076 29.762 0.133 0.000 1.524 278 H HN 0.505 nan 8.280 nan 0.000 0.607 279 P HA 0.187 nan 4.420 nan 0.000 0.282 279 P C -0.833 176.534 177.300 0.111 0.000 1.259 279 P CA -0.565 62.633 63.100 0.164 0.000 0.826 279 P CB 0.603 32.382 31.700 0.131 0.000 1.064 280 Q N 0.761 120.606 119.800 0.076 0.000 2.296 280 Q HA 0.467 4.807 4.340 -0.000 0.000 0.262 280 Q C -0.480 175.528 176.000 0.014 0.000 0.981 280 Q CA -0.294 55.539 55.803 0.050 0.000 0.905 280 Q CB 0.015 28.777 28.738 0.040 0.000 1.186 280 Q HN 0.391 nan 8.270 nan 0.000 0.399 281 V N 2.914 122.831 119.914 0.004 0.000 2.540 281 V HA 0.263 4.383 4.120 -0.000 0.000 0.302 281 V C -0.025 176.048 176.094 -0.035 0.000 1.035 281 V CA -1.038 61.243 62.300 -0.033 0.000 0.873 281 V CB 2.030 33.824 31.823 -0.048 0.000 0.992 281 V HN 1.060 nan 8.190 nan 0.000 0.428 282 D N 5.693 126.065 120.400 -0.047 0.000 2.487 282 D HA 0.041 4.681 4.640 -0.000 0.000 0.243 282 D C -1.541 174.727 176.300 -0.053 0.000 1.154 282 D CA -0.988 52.986 54.000 -0.042 0.000 0.876 282 D CB 1.986 42.758 40.800 -0.047 0.000 1.161 282 D HN 0.219 nan 8.370 nan 0.000 0.478 283 P HA -0.205 nan 4.420 nan 0.000 0.218 283 P C 1.091 178.351 177.300 -0.068 0.000 1.154 283 P CA 1.750 64.822 63.100 -0.046 0.000 0.872 283 P CB 0.224 31.912 31.700 -0.019 0.000 0.790 284 K N -1.362 119.006 120.400 -0.055 0.000 2.103 284 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 284 K C 1.925 178.476 176.600 -0.082 0.000 1.048 284 K CA 1.051 57.303 56.287 -0.058 0.000 0.930 284 K CB -0.729 31.744 32.500 -0.045 0.000 0.716 284 K HN 0.066 nan 8.250 nan 0.000 0.444 285 L N 1.022 122.189 121.223 -0.094 0.000 2.044 285 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 285 L C 1.761 178.536 176.870 -0.158 0.000 1.075 285 L CA 1.439 56.212 54.840 -0.112 0.000 0.747 285 L CB -0.364 41.631 42.059 -0.106 0.000 0.903 285 L HN 0.124 nan 8.230 nan 0.000 0.435 286 L N -0.451 120.652 121.223 -0.200 0.000 2.079 286 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 286 L C 2.144 178.662 176.870 -0.586 0.000 1.081 286 L CA 1.384 55.990 54.840 -0.390 0.000 0.752 286 L CB -0.785 41.062 42.059 -0.354 0.000 0.896 286 L HN 0.301 nan 8.230 nan 0.000 0.433 287 D N 0.118 120.337 120.400 -0.302 0.000 2.097 287 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 287 D C 2.211 178.452 176.300 -0.098 0.000 0.989 287 D CA 1.160 55.060 54.000 -0.166 0.000 0.827 287 D CB -0.019 40.742 40.800 -0.064 0.000 0.966 287 D HN 0.236 nan 8.370 nan 0.000 0.456 288 K N 0.030 120.373 120.400 -0.096 0.000 2.097 288 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 288 K C 2.220 178.806 176.600 -0.023 0.000 1.049 288 K CA 0.464 56.720 56.287 -0.052 0.000 0.933 288 K CB -0.069 32.387 32.500 -0.074 0.000 0.717 288 K HN 0.185 nan 8.250 nan 0.000 0.442 289 L N 0.545 121.732 121.223 -0.059 0.000 2.005 289 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 289 L C 2.456 179.495 176.870 0.281 0.000 1.072 289 L CA 1.256 56.135 54.840 0.064 0.000 0.744 289 L CB -0.539 41.565 42.059 0.075 0.000 0.895 289 L HN 0.300 nan 8.230 nan 0.000 0.433 290 H N -0.124 119.067 119.070 0.202 0.000 2.387 290 H HA -0.155 4.401 4.556 0.000 0.000 0.299 290 H C 2.352 177.828 175.328 0.246 0.000 1.099 290 H CA 1.688 57.894 56.048 0.263 0.000 1.315 290 H CB -0.562 29.317 29.762 0.196 0.000 1.380 290 H HN 0.474 nan 8.280 nan 0.000 0.513 291 E N 0.948 121.304 120.200 0.260 0.000 2.107 291 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 291 E C 2.043 178.732 176.600 0.148 0.000 0.982 291 E CA 0.933 57.435 56.400 0.171 0.000 0.809 291 E CB -0.978 28.772 29.700 0.083 0.000 0.756 291 E HN 0.595 nan 8.360 nan 0.000 0.459 292 Y N 0.056 120.320 120.300 -0.061 0.000 2.165 292 Y HA -0.085 4.465 4.550 0.000 0.000 0.286 292 Y C 1.758 177.498 175.900 -0.267 0.000 1.155 292 Y CA 1.943 59.896 58.100 -0.244 0.000 1.164 292 Y CB -0.259 37.913 38.460 -0.480 0.000 0.978 292 Y HN 0.220 nan 8.280 nan 0.000 0.513 293 F N -1.302 118.632 119.950 -0.026 0.000 2.743 293 F HA 0.012 4.539 4.527 -0.000 0.000 0.297 293 F C 2.566 178.341 175.800 -0.041 0.000 1.131 293 F CA 0.755 58.671 58.000 -0.140 0.000 1.426 293 F CB -0.831 38.137 39.000 -0.053 0.000 1.116 293 F HN 0.231 nan 8.300 nan 0.000 0.583 294 H N 0.749 119.898 119.070 0.131 0.000 2.265 294 H HA -0.210 4.346 4.556 -0.000 0.000 0.295 294 H C 2.017 177.369 175.328 0.040 0.000 1.084 294 H CA 2.310 58.432 56.048 0.123 0.000 1.261 294 H CB 0.138 29.972 29.762 0.120 0.000 1.360 294 H HN 0.153 nan 8.280 nan 0.000 0.487 295 E N -0.108 120.106 120.200 0.024 0.000 2.072 295 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 295 E C -0.815 175.696 176.600 -0.148 0.000 0.985 295 E CA 0.995 57.354 56.400 -0.068 0.000 0.801 295 E CB -0.904 28.784 29.700 -0.020 0.000 0.750 295 E HN 0.462 nan 8.360 nan 0.000 0.452 296 P HA -0.057 nan 4.420 nan 0.000 0.218 296 P C 0.621 177.854 177.300 -0.111 0.000 1.149 296 P CA 1.187 64.209 63.100 -0.129 0.000 0.817 296 P CB 0.056 31.686 31.700 -0.117 0.000 0.785 297 N N -0.677 117.931 118.700 -0.153 0.000 2.270 297 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 297 N C 1.561 176.597 175.510 -0.790 0.000 1.016 297 N CA 1.017 53.863 53.050 -0.339 0.000 0.870 297 N CB -0.463 37.932 38.487 -0.154 0.000 0.979 297 N HN 0.178 nan 8.380 nan 0.000 0.431 298 K N 1.163 121.283 120.400 -0.467 0.000 2.148 298 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 298 K C 1.607 178.087 176.600 -0.199 0.000 1.050 298 K CA 0.928 57.024 56.287 -0.319 0.000 0.942 298 K CB 0.223 32.606 32.500 -0.194 0.000 0.724 298 K HN 0.101 nan 8.250 nan 0.000 0.446 299 K N -0.465 119.810 120.400 -0.209 0.000 2.062 299 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 299 K C 1.911 178.519 176.600 0.013 0.000 1.051 299 K CA 1.125 57.279 56.287 -0.222 0.000 0.941 299 K CB -0.198 31.924 32.500 -0.629 0.000 0.719 299 K HN 0.081 nan 8.250 nan 0.000 0.440 300 F N 1.465 121.386 119.950 -0.048 0.000 2.095 300 F HA -0.217 4.310 4.527 0.000 0.000 0.298 300 F C 1.729 177.664 175.800 0.225 0.000 1.104 300 F CA 1.410 59.517 58.000 0.177 0.000 1.232 300 F CB -0.229 38.882 39.000 0.186 0.000 0.987 300 F HN -0.131 nan 8.300 nan 0.000 0.475 301 F N 0.931 120.966 119.950 0.141 0.000 2.161 301 F HA -0.150 4.377 4.527 0.000 0.000 0.300 301 F C 2.508 178.250 175.800 -0.096 0.000 1.089 301 F CA 1.553 59.538 58.000 -0.026 0.000 1.282 301 F CB -1.562 37.447 39.000 0.015 0.000 1.010 301 F HN 0.018 nan 8.300 nan 0.000 0.485 302 K N 0.349 120.825 120.400 0.126 0.000 2.097 302 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 302 K C 2.122 178.737 176.600 0.026 0.000 1.050 302 K CA 0.844 57.167 56.287 0.059 0.000 0.938 302 K CB -0.345 32.182 32.500 0.046 0.000 0.718 302 K HN 0.215 nan 8.250 nan 0.000 0.442 303 L N 0.909 122.152 121.223 0.033 0.000 2.093 303 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 303 L C 1.769 178.604 176.870 -0.058 0.000 1.085 303 L CA 1.496 56.354 54.840 0.031 0.000 0.755 303 L CB -0.028 42.111 42.059 0.134 0.000 0.904 303 L HN 0.171 nan 8.230 nan 0.000 0.435 304 V N -3.243 116.562 119.914 -0.181 0.000 3.621 304 V HA 0.514 4.634 4.120 -0.000 0.000 0.285 304 V C 1.374 177.401 176.094 -0.112 0.000 1.346 304 V CA 0.224 62.420 62.300 -0.173 0.000 1.104 304 V CB -0.765 30.865 31.823 -0.323 0.000 0.913 304 V HN 0.556 nan 8.190 nan 0.000 0.432 305 G N 1.575 110.324 108.800 -0.086 0.000 2.221 305 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.265 305 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.265 305 G C 0.180 175.003 174.900 -0.128 0.000 1.041 305 G CA 0.643 45.697 45.100 -0.077 0.000 0.807 305 G HN 1.259 nan 8.290 nan 0.000 0.502 306 R N -1.804 118.593 120.500 -0.173 0.000 2.634 306 R HA 0.595 4.935 4.340 -0.000 0.000 0.263 306 R C -0.999 174.984 176.300 -0.528 0.000 1.060 306 R CA -0.657 55.238 56.100 -0.342 0.000 0.898 306 R CB 0.447 30.498 30.300 -0.415 0.000 1.253 306 R HN 0.057 nan 8.270 nan 0.000 0.461 307 T N 2.458 116.567 114.554 -0.742 0.000 2.922 307 T HA 0.575 4.925 4.350 -0.000 0.000 0.285 307 T C -0.894 172.988 174.700 -1.364 0.000 1.005 307 T CA 0.029 61.422 62.100 -1.177 0.000 1.061 307 T CB 0.412 68.768 68.868 -0.853 0.000 1.007 307 T HN 0.304 nan 8.240 nan 0.000 0.502 308 F N 0.788 119.941 119.950 -1.329 0.000 2.546 308 F HA 0.320 4.847 4.527 0.000 0.000 0.320 308 F C 0.519 175.782 175.800 -0.895 0.000 1.076 308 F CA -1.269 56.077 58.000 -1.091 0.000 0.928 308 F CB 1.364 39.326 39.000 -1.731 0.000 1.189 308 F HN 0.400 nan 8.300 nan 0.000 0.465 309 D N 2.770 122.952 120.400 -0.365 0.000 2.608 309 D HA 0.058 4.698 4.640 -0.000 0.000 0.224 309 D C -0.929 175.406 176.300 0.058 0.000 1.123 309 D CA 0.114 54.024 54.000 -0.150 0.000 1.030 309 D CB -0.079 40.667 40.800 -0.091 0.000 1.093 309 D HN 0.138 nan 8.370 nan 0.000 0.497 310 W N 1.270 122.603 121.300 0.054 0.000 2.485 310 W HA 0.308 4.968 4.660 0.000 0.000 0.364 310 W C 1.277 177.763 176.519 -0.055 0.000 1.171 310 W CA -0.851 56.490 57.345 -0.007 0.000 1.304 310 W CB -0.084 29.476 29.460 0.165 0.000 1.335 310 W HN 0.193 nan 8.180 nan 0.000 0.643 311 H N 0.000 119.187 119.070 0.195 0.000 2.539 311 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 311 H CA 0.000 56.003 56.048 -0.076 0.000 1.023 311 H CB 0.000 29.305 29.762 -0.761 0.000 1.292 311 H HN 0.000 nan 8.280 nan 0.000 0.496