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 3clk_1_B DATA FIRST_RESID 63 DATA SEQUENCE VIAAVVSXXX XNFAQQILDG IQEEAHKNGY NLIIVYXXXX XXEEQKHALL DATA SEQUENCE TAIERPVXGI LLLSIALTDD NLQLLQSSDV PYCFLSXGFD DDRPFISSDD DATA SEQUENCE EDIGYQATNL LINEGHRQIG IAGIDQYPYT GRKRLAGYKK ALKEANIAIN DATA SEQUENCE QEWIKPGDYS YTSGEQAXKA FGKNTDLTGI IAASDXTAIG ILNQASSFGI DATA SEQUENCE EVPKDLSIVS IDGTEXCKIT RPQLTSISQD FFQXGVTGVQ QIHQSVKNGS DATA SEQUENCE NRIVSQQFIP VNPVIRKSTA RL 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 63 V HA 0.000 nan 4.120 nan 0.000 0.244 63 V C 0.000 176.028 176.094 -0.110 0.000 1.182 63 V CA 0.000 62.241 62.300 -0.098 0.000 1.235 63 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 64 I N 3.451 123.983 120.570 -0.063 0.000 2.437 64 I HA 0.829 4.991 4.170 -0.013 0.000 0.298 64 I C 0.490 176.595 176.117 -0.020 0.000 0.984 64 I CA -0.538 60.736 61.300 -0.043 0.000 1.214 64 I CB 1.999 40.002 38.000 0.005 0.000 1.365 64 I HN 0.775 nan 8.210 nan 0.000 0.469 65 A N 4.990 127.796 122.820 -0.024 0.000 2.303 65 A HA 0.841 5.153 4.320 -0.013 0.000 0.320 65 A C -0.474 177.096 177.584 -0.024 0.000 1.192 65 A CA -0.522 51.503 52.037 -0.020 0.000 0.821 65 A CB 1.138 20.124 19.000 -0.024 0.000 1.188 65 A HN 0.770 nan 8.150 nan 0.000 0.492 66 A N 2.383 125.189 122.820 -0.023 0.000 2.288 66 A HA 0.627 4.940 4.320 -0.013 0.000 0.320 66 A C -0.488 177.066 177.584 -0.050 0.000 1.217 66 A CA -0.414 51.602 52.037 -0.035 0.000 0.840 66 A CB 0.693 19.673 19.000 -0.032 0.000 1.179 66 A HN 0.994 nan 8.150 nan 0.000 0.504 67 V N 3.868 123.742 119.914 -0.067 0.000 2.383 67 V HA 0.496 4.608 4.120 -0.013 0.000 0.275 67 V C 0.178 176.215 176.094 -0.095 0.000 1.036 67 V CA -0.314 61.939 62.300 -0.078 0.000 0.889 67 V CB 0.893 32.664 31.823 -0.087 0.000 0.985 67 V HN 0.884 nan 8.190 nan 0.000 0.459 68 V N 2.148 121.971 119.914 -0.152 0.000 2.823 68 V HA 0.810 4.922 4.120 -0.013 0.000 0.312 68 V C 0.312 176.229 176.094 -0.295 0.000 1.072 68 V CA -0.592 61.578 62.300 -0.217 0.000 0.937 68 V CB 1.666 33.313 31.823 -0.295 0.000 1.013 68 V HN 0.865 nan 8.190 nan 0.000 0.430 75 F N 2.144 121.890 119.950 -0.339 0.000 2.293 75 F HA 0.587 5.146 4.527 0.052 0.000 0.297 75 F C 2.385 177.835 175.800 -0.583 0.000 1.089 75 F CA 0.896 58.413 58.000 -0.805 0.000 1.377 75 F CB -0.522 37.833 39.000 -1.075 0.000 1.051 75 F HN 0.218 nan 8.300 nan 0.000 0.511 76 A N 0.959 122.949 122.820 -1.383 0.000 1.873 76 A HA -0.222 4.090 4.320 -0.013 0.000 0.215 76 A C 2.428 179.761 177.584 -0.419 0.000 1.186 76 A CA 1.666 53.109 52.037 -0.991 0.000 0.616 76 A CB -1.214 17.246 19.000 -0.900 0.000 0.823 76 A HN 0.620 nan 8.150 nan 0.000 0.442 77 Q N -1.043 118.577 119.800 -0.301 0.000 2.112 77 Q HA -0.283 4.049 4.340 -0.013 0.000 0.206 77 Q C 2.066 178.037 176.000 -0.050 0.000 0.987 77 Q CA 1.873 57.597 55.803 -0.131 0.000 0.858 77 Q CB -0.191 28.500 28.738 -0.080 0.000 0.905 77 Q HN 0.612 nan 8.270 nan 0.000 0.420 78 Q N 0.253 120.032 119.800 -0.036 0.000 2.124 78 Q HA -0.115 4.217 4.340 -0.013 0.000 0.202 78 Q C 2.153 178.246 176.000 0.154 0.000 0.977 78 Q CA 1.288 57.172 55.803 0.137 0.000 0.850 78 Q CB -0.217 28.657 28.738 0.227 0.000 0.901 78 Q HN 0.555 nan 8.270 nan 0.000 0.429 79 I N 0.166 120.765 120.570 0.050 0.000 2.286 79 I HA -0.237 3.926 4.170 -0.013 0.000 0.245 79 I C 2.234 178.323 176.117 -0.046 0.000 1.104 79 I CA 0.710 62.041 61.300 0.052 0.000 1.397 79 I CB -0.331 37.707 38.000 0.063 0.000 1.072 79 I HN 0.107 nan 8.210 nan 0.000 0.417 80 L N 0.449 121.633 121.223 -0.065 0.000 2.083 80 L HA -0.235 4.097 4.340 -0.013 0.000 0.209 80 L C 2.156 178.995 176.870 -0.053 0.000 1.083 80 L CA 1.205 56.008 54.840 -0.061 0.000 0.752 80 L CB -0.691 41.330 42.059 -0.063 0.000 0.899 80 L HN 0.284 nan 8.230 nan 0.000 0.433 81 D N 0.082 120.473 120.400 -0.014 0.000 2.117 81 D HA -0.135 4.497 4.640 -0.013 0.000 0.197 81 D C 2.121 178.319 176.300 -0.170 0.000 0.987 81 D CA 1.572 55.598 54.000 0.044 0.000 0.829 81 D CB -0.259 40.687 40.800 0.244 0.000 0.961 81 D HN 0.362 nan 8.370 nan 0.000 0.460 82 G N 0.824 109.283 108.800 -0.569 0.000 2.402 82 G HA2 -0.180 3.772 3.960 -0.013 0.000 0.216 82 G HA3 -0.180 3.772 3.960 -0.013 0.000 0.216 82 G C 1.830 176.434 174.900 -0.494 0.000 1.162 82 G CA 0.211 44.575 45.100 -1.227 0.000 0.777 82 G HN 0.248 nan 8.290 nan 0.000 0.539 83 I N 0.048 120.469 120.570 -0.247 0.000 2.202 83 I HA -0.184 3.978 4.170 -0.013 0.000 0.242 83 I C 2.893 178.974 176.117 -0.059 0.000 1.091 83 I CA 1.202 62.437 61.300 -0.108 0.000 1.368 83 I CB -0.233 37.736 38.000 -0.051 0.000 1.058 83 I HN 0.180 nan 8.210 nan 0.000 0.410 84 Q N 1.349 121.122 119.800 -0.046 0.000 2.096 84 Q HA -0.298 4.034 4.340 -0.013 0.000 0.204 84 Q C 1.957 177.978 176.000 0.036 0.000 0.982 84 Q CA 2.130 57.942 55.803 0.015 0.000 0.850 84 Q CB -0.116 28.636 28.738 0.023 0.000 0.901 84 Q HN 0.595 nan 8.270 nan 0.000 0.422 85 E N -0.268 119.930 120.200 -0.003 0.000 2.046 85 E HA -0.199 4.143 4.350 -0.013 0.000 0.190 85 E C 1.793 178.405 176.600 0.021 0.000 0.982 85 E CA 1.206 57.630 56.400 0.041 0.000 0.800 85 E CB 0.001 29.766 29.700 0.108 0.000 0.756 85 E HN 0.224 nan 8.360 nan 0.000 0.449 86 E N 0.280 120.457 120.200 -0.037 0.000 2.150 86 E HA -0.099 4.243 4.350 -0.013 0.000 0.193 86 E C 1.599 178.148 176.600 -0.084 0.000 0.985 86 E CA 1.232 57.602 56.400 -0.049 0.000 0.814 86 E CB -0.197 29.471 29.700 -0.054 0.000 0.752 86 E HN 0.356 nan 8.360 nan 0.000 0.466 87 A N -0.042 122.760 122.820 -0.030 0.000 1.855 87 A HA -0.174 4.138 4.320 -0.013 0.000 0.215 87 A C 2.158 179.696 177.584 -0.076 0.000 1.191 87 A CA 1.571 53.597 52.037 -0.018 0.000 0.613 87 A CB -0.862 18.193 19.000 0.091 0.000 0.829 87 A HN 0.418 nan 8.150 nan 0.000 0.442 88 H N -0.496 118.537 119.070 -0.061 0.000 2.563 88 H HA 0.075 4.623 4.556 -0.014 0.000 0.272 88 H C 1.595 176.869 175.328 -0.091 0.000 1.005 88 H CA 1.312 57.327 56.048 -0.054 0.000 1.171 88 H CB 0.085 29.836 29.762 -0.018 0.000 1.351 88 H HN 0.591 nan 8.280 nan 0.000 0.602 89 K N -0.413 119.965 120.400 -0.036 0.000 2.352 89 K HA 0.034 4.346 4.320 -0.013 0.000 0.194 89 K C 0.905 177.370 176.600 -0.225 0.000 1.038 89 K CA 0.038 56.281 56.287 -0.074 0.000 1.023 89 K CB 0.552 33.019 32.500 -0.054 0.000 0.840 89 K HN 0.118 nan 8.250 nan 0.000 0.519 90 N N -0.039 118.408 118.700 -0.423 0.000 2.205 90 N HA 0.051 4.783 4.740 -0.013 0.000 0.201 90 N C 0.447 175.588 175.510 -0.615 0.000 1.128 90 N CA 0.845 53.447 53.050 -0.747 0.000 0.867 90 N CB 1.468 39.051 38.487 -1.507 0.000 0.996 90 N HN 0.363 nan 8.380 nan 0.000 0.503 91 G N 0.906 109.481 108.800 -0.375 0.000 2.162 91 G HA2 -0.295 3.657 3.960 -0.013 0.000 0.260 91 G HA3 -0.295 3.657 3.960 -0.013 0.000 0.260 91 G C -0.031 174.829 174.900 -0.066 0.000 0.976 91 G CA 0.017 44.971 45.100 -0.243 0.000 0.655 91 G HN 0.436 nan 8.290 nan 0.000 0.533 92 Y N 0.520 120.725 120.300 -0.158 0.000 2.314 92 Y HA 0.324 4.865 4.550 -0.015 0.000 0.334 92 Y C 1.109 176.947 175.900 -0.104 0.000 1.266 92 Y CA -0.911 57.123 58.100 -0.110 0.000 1.391 92 Y CB 0.554 38.967 38.460 -0.079 0.000 1.306 92 Y HN 0.093 nan 8.280 nan 0.000 0.558 93 N N 1.307 120.065 118.700 0.097 0.000 2.485 93 N HA 0.494 5.226 4.740 -0.013 0.000 0.280 93 N C -1.656 173.882 175.510 0.048 0.000 1.205 93 N CA -0.647 52.429 53.050 0.043 0.000 0.959 93 N CB 2.146 40.641 38.487 0.013 0.000 1.206 93 N HN 0.364 nan 8.380 nan 0.000 0.545 94 L N 1.014 122.261 121.223 0.040 0.000 2.470 94 L HA 0.585 4.917 4.340 -0.013 0.000 0.268 94 L C -1.146 175.737 176.870 0.021 0.000 0.964 94 L CA -0.643 54.215 54.840 0.031 0.000 0.839 94 L CB 1.252 43.335 42.059 0.041 0.000 1.276 94 L HN 0.563 nan 8.230 nan 0.000 0.403 95 I N 2.207 122.783 120.570 0.010 0.000 2.569 95 I HA 0.645 4.807 4.170 -0.013 0.000 0.296 95 I C -1.152 174.970 176.117 0.009 0.000 1.028 95 I CA -0.796 60.511 61.300 0.011 0.000 1.082 95 I CB 2.103 40.106 38.000 0.006 0.000 1.264 95 I HN 0.512 nan 8.210 nan 0.000 0.429 96 I N 5.976 126.557 120.570 0.018 0.000 2.355 96 I HA 0.316 4.478 4.170 -0.013 0.000 0.288 96 I C -0.484 175.658 176.117 0.042 0.000 0.999 96 I CA -0.961 60.350 61.300 0.019 0.000 1.163 96 I CB 1.816 39.832 38.000 0.026 0.000 1.316 96 I HN 0.363 nan 8.210 nan 0.000 0.454 97 V N 7.466 127.393 119.914 0.022 0.000 2.368 97 V HA 0.137 4.249 4.120 -0.013 0.000 0.266 97 V C -0.015 176.110 176.094 0.053 0.000 1.045 97 V CA -0.279 62.047 62.300 0.043 0.000 0.899 97 V CB 0.353 32.186 31.823 0.017 0.000 1.006 97 V HN 0.460 nan 8.190 nan 0.000 0.470 106 E N 1.677 121.964 120.200 0.145 0.000 2.171 106 E HA -0.274 4.068 4.350 -0.013 0.000 0.197 106 E C 1.895 178.564 176.600 0.115 0.000 0.997 106 E CA 1.684 58.166 56.400 0.137 0.000 0.810 106 E CB -0.025 29.734 29.700 0.099 0.000 0.738 106 E HN 0.265 nan 8.360 nan 0.000 0.467 107 Q N 1.143 120.986 119.800 0.072 0.000 1.984 107 Q HA -0.142 4.190 4.340 -0.013 0.000 0.196 107 Q C 2.413 178.415 176.000 0.002 0.000 0.975 107 Q CA 1.077 56.902 55.803 0.036 0.000 0.827 107 Q CB -0.047 28.706 28.738 0.026 0.000 0.894 107 Q HN 0.044 nan 8.270 nan 0.000 0.438 108 K N 0.037 120.408 120.400 -0.049 0.000 2.089 108 K HA -0.239 4.073 4.320 -0.013 0.000 0.210 108 K C 1.807 178.305 176.600 -0.170 0.000 1.048 108 K CA 1.816 58.018 56.287 -0.141 0.000 0.926 108 K CB -0.371 31.991 32.500 -0.229 0.000 0.714 108 K HN 0.494 nan 8.250 nan 0.000 0.448 109 H N -0.482 118.589 119.070 0.001 0.000 2.462 109 H HA 0.016 4.564 4.556 -0.014 0.000 0.292 109 H C 1.906 177.235 175.328 0.002 0.000 1.049 109 H CA 1.050 57.099 56.048 0.002 0.000 1.334 109 H CB 0.085 29.852 29.762 0.009 0.000 1.404 109 H HN 0.342 nan 8.280 nan 0.000 0.544 110 A N 1.426 124.306 122.820 0.100 0.000 1.873 110 A HA -0.092 4.220 4.320 -0.013 0.000 0.215 110 A C 2.429 180.022 177.584 0.015 0.000 1.186 110 A CA 0.739 52.810 52.037 0.057 0.000 0.616 110 A CB -0.467 18.555 19.000 0.037 0.000 0.823 110 A HN 0.143 nan 8.150 nan 0.000 0.442 111 L N -0.210 121.004 121.223 -0.015 0.000 2.012 111 L HA -0.159 4.173 4.340 -0.013 0.000 0.210 111 L C 2.599 179.450 176.870 -0.031 0.000 1.073 111 L CA 1.584 56.398 54.840 -0.044 0.000 0.748 111 L CB -1.632 40.385 42.059 -0.070 0.000 0.891 111 L HN 0.386 nan 8.230 nan 0.000 0.431 112 L N -0.761 120.450 121.223 -0.021 0.000 2.083 112 L HA -0.208 4.124 4.340 -0.013 0.000 0.209 112 L C 2.473 179.352 176.870 0.015 0.000 1.083 112 L CA 1.333 56.170 54.840 -0.006 0.000 0.752 112 L CB -0.780 41.281 42.059 0.003 0.000 0.899 112 L HN 0.306 nan 8.230 nan 0.000 0.433 113 T N -0.175 114.399 114.554 0.034 0.000 2.803 113 T HA -0.162 4.180 4.350 -0.013 0.000 0.269 113 T C 1.886 176.593 174.700 0.011 0.000 1.052 113 T CA 1.328 63.447 62.100 0.032 0.000 1.136 113 T CB -0.092 68.802 68.868 0.044 0.000 0.864 113 T HN 0.472 nan 8.240 nan 0.000 0.467 114 A N 0.617 123.437 122.820 -0.000 0.000 1.935 114 A HA 0.206 4.518 4.320 -0.013 0.000 0.214 114 A C 2.200 179.774 177.584 -0.017 0.000 1.178 114 A CA 0.597 52.626 52.037 -0.012 0.000 0.640 114 A CB -0.372 18.614 19.000 -0.024 0.000 0.825 114 A HN 0.494 nan 8.150 nan 0.000 0.447 115 I N -0.980 119.578 120.570 -0.020 0.000 2.333 115 I HA -0.137 4.025 4.170 -0.013 0.000 0.246 115 I C 2.372 178.481 176.117 -0.014 0.000 1.106 115 I CA 1.168 62.455 61.300 -0.021 0.000 1.411 115 I CB -0.355 37.628 38.000 -0.027 0.000 1.082 115 I HN 0.280 nan 8.210 nan 0.000 0.420 116 E N 0.967 121.163 120.200 -0.007 0.000 2.108 116 E HA -0.229 4.113 4.350 -0.013 0.000 0.203 116 E C 1.137 177.734 176.600 -0.005 0.000 1.022 116 E CA 1.355 57.754 56.400 -0.002 0.000 0.823 116 E CB 0.005 29.710 29.700 0.007 0.000 0.744 116 E HN 0.114 nan 8.360 nan 0.000 0.456 117 R N 0.079 120.575 120.500 -0.006 0.000 2.404 117 R HA 0.238 4.570 4.340 -0.013 0.000 0.291 117 R C -2.576 173.715 176.300 -0.016 0.000 1.025 117 R CA -2.386 53.709 56.100 -0.010 0.000 0.991 117 R CB 0.838 31.133 30.300 -0.008 0.000 1.053 117 R HN -0.142 nan 8.270 nan 0.000 0.479 118 P HA -0.058 nan 4.420 nan 0.000 0.258 118 P C -1.009 176.270 177.300 -0.036 0.000 1.187 118 P CA 0.181 63.266 63.100 -0.026 0.000 0.767 118 P CB 0.427 32.112 31.700 -0.025 0.000 0.770 122 I N 0.844 121.422 120.570 0.014 0.000 2.466 122 I HA 0.454 4.616 4.170 -0.013 0.000 0.289 122 I C -0.544 175.570 176.117 -0.005 0.000 1.026 122 I CA -0.762 60.535 61.300 -0.004 0.000 1.078 122 I CB 2.098 40.086 38.000 -0.019 0.000 1.249 122 I HN 0.172 nan 8.210 nan 0.000 0.429 123 L N 6.871 128.076 121.223 -0.030 0.000 2.313 123 L HA 0.513 4.845 4.340 -0.013 0.000 0.283 123 L C -1.066 175.753 176.870 -0.085 0.000 1.013 123 L CA -0.779 54.042 54.840 -0.031 0.000 0.816 123 L CB 1.699 43.761 42.059 0.005 0.000 1.236 123 L HN 0.385 nan 8.230 nan 0.000 0.419 124 L N 5.078 126.203 121.223 -0.163 0.000 2.277 124 L HA 0.373 4.706 4.340 -0.013 0.000 0.284 124 L C -0.123 176.760 176.870 0.021 0.000 1.028 124 L CA -0.069 54.657 54.840 -0.190 0.000 0.835 124 L CB 1.106 42.812 42.059 -0.589 0.000 1.215 124 L HN 0.430 nan 8.230 nan 0.000 0.425 125 L N 3.218 124.472 121.223 0.053 0.000 2.462 125 L HA 0.135 4.467 4.340 -0.013 0.000 0.283 125 L C 1.050 178.061 176.870 0.236 0.000 1.166 125 L CA -0.186 54.742 54.840 0.146 0.000 0.964 125 L CB 0.047 42.130 42.059 0.039 0.000 1.294 125 L HN 0.866 nan 8.230 nan 0.000 0.449 126 S N 3.149 119.024 115.700 0.291 0.000 3.524 126 S HA -0.179 4.283 4.470 -0.013 0.000 0.377 126 S C -0.307 174.425 174.600 0.220 0.000 0.949 126 S CA 0.175 58.516 58.200 0.236 0.000 1.264 126 S CB -0.882 62.424 63.200 0.177 0.000 0.918 126 S HN 0.432 nan 8.310 nan 0.000 0.517 127 I N 2.165 122.918 120.570 0.305 0.000 2.378 127 I HA 0.604 4.766 4.170 -0.013 0.000 0.291 127 I C 0.333 176.671 176.117 0.367 0.000 0.992 127 I CA -0.022 61.432 61.300 0.257 0.000 1.154 127 I CB 1.587 39.691 38.000 0.174 0.000 1.315 127 I HN 0.435 nan 8.210 nan 0.000 0.448 128 A N 8.004 130.965 122.820 0.236 0.000 2.650 128 A HA 0.559 4.871 4.320 -0.013 0.000 0.320 128 A C -0.120 177.572 177.584 0.180 0.000 1.466 128 A CA -0.439 51.732 52.037 0.224 0.000 1.099 128 A CB -0.551 18.538 19.000 0.148 0.000 1.136 128 A HN 0.674 nan 8.150 nan 0.000 0.532 129 L N 2.153 123.503 121.223 0.211 0.000 2.439 129 L HA 0.227 4.559 4.340 -0.013 0.000 0.269 129 L C 1.485 178.394 176.870 0.065 0.000 1.179 129 L CA -0.361 54.555 54.840 0.126 0.000 0.828 129 L CB 0.805 42.948 42.059 0.141 0.000 1.106 129 L HN 0.800 nan 8.230 nan 0.000 0.467 130 T N -2.245 112.332 114.554 0.037 0.000 2.766 130 T HA 0.056 4.399 4.350 -0.013 0.000 0.295 130 T C 0.651 175.350 174.700 -0.001 0.000 1.024 130 T CA -0.541 61.571 62.100 0.019 0.000 1.018 130 T CB 0.715 69.589 68.868 0.010 0.000 1.002 130 T HN 0.585 nan 8.240 nan 0.000 0.532 131 D N 0.243 120.639 120.400 -0.006 0.000 2.123 131 D HA -0.093 4.539 4.640 -0.013 0.000 0.196 131 D C 1.635 177.920 176.300 -0.026 0.000 0.992 131 D CA 1.365 55.354 54.000 -0.018 0.000 0.833 131 D CB -0.092 40.701 40.800 -0.013 0.000 0.954 131 D HN 0.587 nan 8.370 nan 0.000 0.455 132 D N -0.228 120.159 120.400 -0.023 0.000 2.162 132 D HA -0.041 4.591 4.640 -0.013 0.000 0.203 132 D C 1.478 177.753 176.300 -0.041 0.000 0.967 132 D CA 0.608 54.589 54.000 -0.030 0.000 0.840 132 D CB -0.386 40.397 40.800 -0.028 0.000 0.972 132 D HN 0.245 nan 8.370 nan 0.000 0.482 133 N N 0.198 118.875 118.700 -0.037 0.000 2.309 133 N HA -0.098 4.634 4.740 -0.013 0.000 0.182 133 N C 1.675 177.148 175.510 -0.061 0.000 1.018 133 N CA 0.132 53.154 53.050 -0.047 0.000 0.876 133 N CB 0.115 38.584 38.487 -0.030 0.000 0.972 133 N HN 0.005 nan 8.380 nan 0.000 0.434 134 L N 1.469 122.661 121.223 -0.053 0.000 2.044 134 L HA -0.129 4.203 4.340 -0.013 0.000 0.205 134 L C 2.186 178.996 176.870 -0.100 0.000 1.075 134 L CA 1.548 56.341 54.840 -0.077 0.000 0.747 134 L CB -0.730 41.287 42.059 -0.070 0.000 0.903 134 L HN 0.229 nan 8.230 nan 0.000 0.435 135 Q N -0.898 118.861 119.800 -0.068 0.000 2.170 135 Q HA -0.199 4.133 4.340 -0.013 0.000 0.203 135 Q C 2.147 178.108 176.000 -0.065 0.000 0.976 135 Q CA 1.688 57.457 55.803 -0.056 0.000 0.858 135 Q CB -0.857 27.858 28.738 -0.038 0.000 0.907 135 Q HN 0.523 nan 8.270 nan 0.000 0.433 136 L N 0.731 121.910 121.223 -0.073 0.000 1.994 136 L HA -0.120 4.212 4.340 -0.013 0.000 0.208 136 L C 2.182 178.993 176.870 -0.098 0.000 1.071 136 L CA 1.689 56.484 54.840 -0.075 0.000 0.745 136 L CB -0.714 41.299 42.059 -0.076 0.000 0.892 136 L HN 0.493 nan 8.230 nan 0.000 0.431 137 L N 0.456 121.589 121.223 -0.150 0.000 2.083 137 L HA -0.207 4.125 4.340 -0.013 0.000 0.209 137 L C 2.594 179.332 176.870 -0.220 0.000 1.083 137 L CA 1.627 56.333 54.840 -0.223 0.000 0.752 137 L CB -0.633 41.202 42.059 -0.373 0.000 0.899 137 L HN 0.367 nan 8.230 nan 0.000 0.433 138 Q N -1.266 118.422 119.800 -0.188 0.000 2.297 138 Q HA -0.084 4.248 4.340 -0.013 0.000 0.204 138 Q C 2.018 178.019 176.000 0.002 0.000 0.962 138 Q CA 1.370 57.142 55.803 -0.052 0.000 0.879 138 Q CB 0.019 28.751 28.738 -0.010 0.000 0.947 138 Q HN 0.524 nan 8.270 nan 0.000 0.462 139 S N 0.456 116.140 115.700 -0.027 0.000 2.501 139 S HA -0.045 4.417 4.470 -0.013 0.000 0.220 139 S C 1.945 176.538 174.600 -0.010 0.000 0.997 139 S CA 0.702 58.895 58.200 -0.013 0.000 0.919 139 S CB 0.139 63.326 63.200 -0.022 0.000 0.778 139 S HN 0.441 nan 8.310 nan 0.000 0.523 140 S N 1.219 116.907 115.700 -0.019 0.000 2.515 140 S HA -0.059 4.403 4.470 -0.013 0.000 0.231 140 S C 0.253 174.856 174.600 0.005 0.000 0.987 140 S CA 0.461 58.653 58.200 -0.014 0.000 0.936 140 S CB -0.322 62.861 63.200 -0.029 0.000 0.766 140 S HN 0.329 nan 8.310 nan 0.000 0.528 141 D N 0.062 120.477 120.400 0.025 0.000 2.870 141 D HA -0.110 4.523 4.640 -0.013 0.000 0.228 141 D C -0.894 175.431 176.300 0.042 0.000 1.147 141 D CA 0.658 54.680 54.000 0.037 0.000 0.757 141 D CB -1.715 39.096 40.800 0.017 0.000 1.091 141 D HN 0.412 nan 8.370 nan 0.000 0.429 142 V N 0.736 120.687 119.914 0.062 0.000 2.394 142 V HA 0.314 4.426 4.120 -0.013 0.000 0.282 142 V C -1.825 174.344 176.094 0.126 0.000 1.031 142 V CA -1.429 60.906 62.300 0.059 0.000 0.881 142 V CB 1.737 33.580 31.823 0.032 0.000 0.982 142 V HN -0.124 nan 8.190 nan 0.000 0.451 143 P HA 0.144 nan 4.420 nan 0.000 0.262 143 P C -1.285 176.071 177.300 0.092 0.000 1.182 143 P CA 0.476 63.596 63.100 0.034 0.000 0.761 143 P CB -0.008 31.686 31.700 -0.010 0.000 0.795 144 Y N 0.982 121.267 120.300 -0.024 0.000 2.597 144 Y HA 0.764 5.305 4.550 -0.016 0.000 0.340 144 Y C -1.457 174.439 175.900 -0.007 0.000 1.097 144 Y CA -1.383 56.689 58.100 -0.048 0.000 1.037 144 Y CB 0.901 39.308 38.460 -0.088 0.000 1.305 144 Y HN 0.560 nan 8.280 nan 0.000 0.463 145 C N 3.103 122.436 119.300 0.056 0.000 3.006 145 C HA 0.696 5.148 4.460 -0.013 0.000 0.359 145 C C -1.602 173.493 174.990 0.176 0.000 1.103 145 C CA -0.863 58.215 59.018 0.100 0.000 1.286 145 C CB 0.037 27.805 27.740 0.047 0.000 1.694 145 C HN 0.760 nan 8.230 nan 0.000 0.511 146 F N 4.753 124.882 119.950 0.298 0.000 2.384 146 F HA 0.692 5.207 4.527 -0.019 0.000 0.338 146 F C 0.436 176.417 175.800 0.302 0.000 1.103 146 F CA -0.257 57.949 58.000 0.344 0.000 1.157 146 F CB 0.920 40.249 39.000 0.548 0.000 1.167 146 F HN 0.306 nan 8.300 nan 0.000 0.529 147 L N 2.150 123.607 121.223 0.390 0.000 2.362 147 L HA 0.536 4.868 4.340 -0.013 0.000 0.271 147 L C 0.220 177.275 176.870 0.308 0.000 1.002 147 L CA -0.762 54.268 54.840 0.318 0.000 0.818 147 L CB 1.773 43.973 42.059 0.235 0.000 1.298 147 L HN 0.834 nan 8.230 nan 0.000 0.420 151 F N -0.713 118.235 119.950 -1.669 0.000 2.626 151 F HA 0.455 4.986 4.527 0.007 0.000 0.311 151 F C 0.628 176.078 175.800 -0.584 0.000 1.088 151 F CA -0.891 56.457 58.000 -1.085 0.000 0.949 151 F CB 2.257 40.953 39.000 -0.507 0.000 1.322 151 F HN 0.411 nan 8.300 nan 0.000 0.461 152 D N 0.052 120.424 120.400 -0.047 0.000 2.194 152 D HA -0.053 4.579 4.640 -0.013 0.000 0.204 152 D C 0.421 176.797 176.300 0.127 0.000 0.964 152 D CA 1.186 55.278 54.000 0.153 0.000 0.846 152 D CB -0.078 40.838 40.800 0.194 0.000 0.962 152 D HN 0.643 nan 8.370 nan 0.000 0.490 153 D N 0.415 120.870 120.400 0.091 0.000 2.403 153 D HA -0.043 4.589 4.640 -0.013 0.000 0.278 153 D C 0.437 176.778 176.300 0.070 0.000 1.230 153 D CA -0.284 53.748 54.000 0.054 0.000 1.062 153 D CB -0.004 40.794 40.800 -0.004 0.000 1.119 153 D HN -0.103 nan 8.370 nan 0.000 0.557 154 D N -2.865 117.550 120.400 0.025 0.000 2.342 154 D HA 0.034 4.666 4.640 -0.013 0.000 0.221 154 D C 0.417 176.716 176.300 -0.002 0.000 1.101 154 D CA -0.485 53.520 54.000 0.010 0.000 0.837 154 D CB -0.271 40.523 40.800 -0.010 0.000 0.938 154 D HN 0.270 nan 8.370 nan 0.000 0.508 155 R N 1.908 122.405 120.500 -0.005 0.000 2.585 155 R HA 0.083 4.415 4.340 -0.013 0.000 0.275 155 R C -2.145 174.204 176.300 0.083 0.000 1.018 155 R CA -1.083 55.006 56.100 -0.019 0.000 1.072 155 R CB 0.369 30.462 30.300 -0.346 0.000 0.953 155 R HN 0.050 nan 8.270 nan 0.000 0.419 156 P HA 0.071 nan 4.420 nan 0.000 0.271 156 P C -1.281 176.186 177.300 0.278 0.000 1.220 156 P CA 0.207 63.304 63.100 -0.004 0.000 0.768 156 P CB 0.366 31.969 31.700 -0.161 0.000 0.848 157 F N 1.712 121.749 119.950 0.145 0.000 2.668 157 F HA 0.714 5.236 4.527 -0.008 0.000 0.309 157 F C -1.826 174.053 175.800 0.131 0.000 1.117 157 F CA -1.610 56.533 58.000 0.238 0.000 0.951 157 F CB 1.019 40.209 39.000 0.316 0.000 1.323 157 F HN 0.076 nan 8.300 nan 0.000 0.451 158 I N 2.829 123.704 120.570 0.508 0.000 2.500 158 I HA 0.655 4.817 4.170 -0.013 0.000 0.286 158 I C -0.742 175.638 176.117 0.438 0.000 1.063 158 I CA -0.279 61.234 61.300 0.356 0.000 1.062 158 I CB 1.931 40.056 38.000 0.209 0.000 1.223 158 I HN 0.992 nan 8.210 nan 0.000 0.435 159 S N 2.996 118.988 115.700 0.486 0.000 2.694 159 S HA 0.529 4.991 4.470 -0.013 0.000 0.273 159 S C -0.783 174.046 174.600 0.382 0.000 1.180 159 S CA -0.849 57.572 58.200 0.369 0.000 0.864 159 S CB 1.444 64.807 63.200 0.271 0.000 1.198 159 S HN 0.339 nan 8.310 nan 0.000 0.499 160 S N 1.004 116.819 115.700 0.192 0.000 2.652 160 S HA 0.456 4.918 4.470 -0.013 0.000 0.270 160 S C -0.732 173.777 174.600 -0.152 0.000 1.243 160 S CA -0.439 57.787 58.200 0.043 0.000 0.999 160 S CB 0.485 63.649 63.200 -0.059 0.000 0.973 160 S HN 0.709 nan 8.310 nan 0.000 0.544 161 D N 1.014 121.110 120.400 -0.506 0.000 2.422 161 D HA 0.080 4.712 4.640 -0.013 0.000 0.227 161 D C 0.420 176.471 176.300 -0.415 0.000 1.190 161 D CA -0.159 53.241 54.000 -0.999 0.000 0.905 161 D CB 0.245 40.472 40.800 -0.955 0.000 1.034 161 D HN 0.343 nan 8.370 nan 0.000 0.507 162 D N 2.754 122.989 120.400 -0.275 0.000 2.123 162 D HA -0.211 4.421 4.640 -0.013 0.000 0.196 162 D C 1.404 177.620 176.300 -0.139 0.000 0.992 162 D CA 0.955 54.860 54.000 -0.157 0.000 0.833 162 D CB 0.311 41.030 40.800 -0.135 0.000 0.954 162 D HN 0.667 nan 8.370 nan 0.000 0.455 163 E N 0.596 120.693 120.200 -0.171 0.000 2.077 163 E HA -0.212 4.130 4.350 -0.013 0.000 0.193 163 E C 1.552 178.119 176.600 -0.055 0.000 0.989 163 E CA 1.174 57.509 56.400 -0.109 0.000 0.800 163 E CB 0.077 29.702 29.700 -0.124 0.000 0.746 163 E HN 0.036 nan 8.360 nan 0.000 0.452 164 D N -0.116 120.219 120.400 -0.109 0.000 2.219 164 D HA -0.101 4.532 4.640 -0.013 0.000 0.205 164 D C 1.861 178.186 176.300 0.042 0.000 0.970 164 D CA 0.692 54.679 54.000 -0.021 0.000 0.851 164 D CB -0.005 40.741 40.800 -0.090 0.000 0.943 164 D HN 0.252 nan 8.370 nan 0.000 0.488 165 I N -0.134 120.423 120.570 -0.022 0.000 2.202 165 I HA -0.134 4.028 4.170 -0.013 0.000 0.242 165 I C 2.450 178.592 176.117 0.040 0.000 1.091 165 I CA 1.281 62.578 61.300 -0.005 0.000 1.368 165 I CB -0.547 37.434 38.000 -0.032 0.000 1.058 165 I HN 0.122 nan 8.210 nan 0.000 0.410 166 G N -0.344 108.491 108.800 0.057 0.000 2.422 166 G HA2 -0.318 3.634 3.960 -0.013 0.000 0.218 166 G HA3 -0.318 3.634 3.960 -0.013 0.000 0.218 166 G C 1.611 176.606 174.900 0.159 0.000 1.146 166 G CA 0.564 45.726 45.100 0.104 0.000 0.769 166 G HN 0.319 nan 8.290 nan 0.000 0.547 167 Y N 1.021 121.328 120.300 0.012 0.000 2.133 167 Y HA -0.105 4.430 4.550 -0.025 0.000 0.287 167 Y C 3.048 178.951 175.900 0.004 0.000 1.134 167 Y CA 2.143 60.245 58.100 0.004 0.000 1.133 167 Y CB -0.248 38.201 38.460 -0.018 0.000 0.987 167 Y HN 0.259 nan 8.280 nan 0.000 0.502 168 Q N -0.547 119.288 119.800 0.058 0.000 2.079 168 Q HA -0.151 4.181 4.340 -0.013 0.000 0.200 168 Q C 2.492 178.459 176.000 -0.055 0.000 0.974 168 Q CA 1.222 57.001 55.803 -0.040 0.000 0.840 168 Q CB -0.349 28.401 28.738 0.021 0.000 0.898 168 Q HN 0.591 nan 8.270 nan 0.000 0.430 169 A N 0.565 123.378 122.820 -0.011 0.000 1.883 169 A HA -0.196 4.117 4.320 -0.013 0.000 0.217 169 A C 2.241 179.815 177.584 -0.017 0.000 1.186 169 A CA 2.008 54.040 52.037 -0.008 0.000 0.624 169 A CB -0.890 18.118 19.000 0.014 0.000 0.822 169 A HN 0.330 nan 8.150 nan 0.000 0.444 170 T N 0.092 114.645 114.554 -0.000 0.000 2.777 170 T HA -0.118 4.224 4.350 -0.013 0.000 0.266 170 T C 1.748 176.397 174.700 -0.084 0.000 1.040 170 T CA 1.543 63.644 62.100 0.002 0.000 1.141 170 T CB -0.506 68.394 68.868 0.052 0.000 0.868 170 T HN 0.659 nan 8.240 nan 0.000 0.444 171 N N 0.804 119.395 118.700 -0.182 0.000 2.223 171 N HA 0.034 4.766 4.740 -0.013 0.000 0.185 171 N C 1.869 177.313 175.510 -0.110 0.000 1.016 171 N CA 0.397 53.324 53.050 -0.205 0.000 0.863 171 N CB -0.207 38.063 38.487 -0.360 0.000 0.983 171 N HN 0.239 nan 8.380 nan 0.000 0.429 172 L N 0.972 122.145 121.223 -0.083 0.000 2.042 172 L HA -0.179 4.153 4.340 -0.013 0.000 0.210 172 L C 1.841 178.702 176.870 -0.014 0.000 1.076 172 L CA 1.243 56.056 54.840 -0.044 0.000 0.749 172 L CB -0.072 41.965 42.059 -0.037 0.000 0.893 172 L HN 0.226 nan 8.230 nan 0.000 0.432 173 L N -0.812 120.402 121.223 -0.016 0.000 2.095 173 L HA -0.188 4.144 4.340 -0.013 0.000 0.204 173 L C 2.451 179.383 176.870 0.103 0.000 1.080 173 L CA 1.020 55.883 54.840 0.038 0.000 0.759 173 L CB -0.349 41.662 42.059 -0.080 0.000 0.914 173 L HN 0.237 nan 8.230 nan 0.000 0.439 174 I N 0.351 120.933 120.570 0.020 0.000 2.208 174 I HA -0.306 3.856 4.170 -0.013 0.000 0.245 174 I C 1.965 178.077 176.117 -0.010 0.000 1.097 174 I CA 1.190 62.491 61.300 0.002 0.000 1.363 174 I CB -0.385 37.587 38.000 -0.046 0.000 1.051 174 I HN 0.357 nan 8.210 nan 0.000 0.413 175 N N 0.606 119.293 118.700 -0.021 0.000 2.453 175 N HA -0.123 4.610 4.740 -0.013 0.000 0.183 175 N C 1.272 176.774 175.510 -0.014 0.000 1.041 175 N CA 0.850 53.886 53.050 -0.024 0.000 0.900 175 N CB -0.148 38.320 38.487 -0.031 0.000 0.961 175 N HN 0.438 nan 8.380 nan 0.000 0.443 176 E N -0.475 119.734 120.200 0.016 0.000 2.465 176 E HA 0.139 4.481 4.350 -0.013 0.000 0.191 176 E C 0.756 177.298 176.600 -0.095 0.000 1.053 176 E CA 0.029 56.436 56.400 0.011 0.000 0.869 176 E CB 0.315 30.081 29.700 0.110 0.000 0.977 176 E HN 0.385 nan 8.360 nan 0.000 0.483 177 G N 1.531 110.272 108.800 -0.098 0.000 2.194 177 G HA2 -0.195 3.758 3.960 -0.013 0.000 0.236 177 G HA3 -0.195 3.758 3.960 -0.013 0.000 0.236 177 G C 0.232 174.992 174.900 -0.234 0.000 0.987 177 G CA -0.262 44.733 45.100 -0.175 0.000 0.635 177 G HN 0.343 nan 8.290 nan 0.000 0.520 178 H N 0.107 119.141 119.070 -0.060 0.000 2.629 178 H HA 0.500 5.050 4.556 -0.010 0.000 0.357 178 H C 1.341 176.627 175.328 -0.071 0.000 1.121 178 H CA 0.451 56.452 56.048 -0.078 0.000 1.406 178 H CB 1.042 30.745 29.762 -0.098 0.000 1.456 178 H HN 0.331 nan 8.280 nan 0.000 0.579 179 R N 0.509 121.030 120.500 0.034 0.000 2.576 179 R HA 0.070 4.402 4.340 -0.013 0.000 0.237 179 R C -0.010 176.289 176.300 -0.001 0.000 0.917 179 R CA 0.045 56.163 56.100 0.031 0.000 1.002 179 R CB 0.854 31.179 30.300 0.041 0.000 1.428 179 R HN 0.578 nan 8.270 nan 0.000 0.603 180 Q N 1.733 121.435 119.800 -0.163 0.000 2.655 180 Q HA 0.357 4.689 4.340 -0.013 0.000 0.228 180 Q C -0.868 174.670 176.000 -0.770 0.000 1.186 180 Q CA 0.074 55.492 55.803 -0.642 0.000 1.004 180 Q CB 0.926 29.401 28.738 -0.438 0.000 1.242 180 Q HN 0.173 nan 8.270 nan 0.000 0.558 181 I N 0.850 121.031 120.570 -0.648 0.000 2.339 181 I HA 0.439 4.601 4.170 -0.013 0.000 0.290 181 I C 0.594 176.579 176.117 -0.220 0.000 0.994 181 I CA -0.740 60.355 61.300 -0.342 0.000 1.191 181 I CB 1.659 39.630 38.000 -0.049 0.000 1.343 181 I HN 0.361 nan 8.210 nan 0.000 0.458 182 G N 6.009 114.604 108.800 -0.342 0.000 2.509 182 G HA2 0.783 4.735 3.960 -0.013 0.000 0.328 182 G HA3 0.783 4.735 3.960 -0.013 0.000 0.328 182 G C -1.252 173.570 174.900 -0.130 0.000 1.194 182 G CA -0.563 44.416 45.100 -0.203 0.000 0.967 182 G HN 0.580 nan 8.290 nan 0.000 0.488 183 I N -0.033 120.468 120.570 -0.116 0.000 2.607 183 I HA 0.695 4.857 4.170 -0.013 0.000 0.290 183 I C -0.468 175.612 176.117 -0.062 0.000 1.129 183 I CA -0.752 60.401 61.300 -0.244 0.000 1.042 183 I CB 1.863 39.420 38.000 -0.739 0.000 1.242 183 I HN 0.733 nan 8.210 nan 0.000 0.421 184 A N 4.239 127.031 122.820 -0.046 0.000 2.454 184 A HA 0.774 5.086 4.320 -0.013 0.000 0.302 184 A C 0.499 177.988 177.584 -0.158 0.000 1.079 184 A CA 0.089 52.084 52.037 -0.071 0.000 0.731 184 A CB 1.528 20.539 19.000 0.018 0.000 1.299 184 A HN 1.624 nan 8.150 nan 0.000 0.413 185 G N 0.011 108.681 108.800 -0.216 0.000 2.176 185 G HA2 -0.184 3.768 3.960 -0.013 0.000 0.253 185 G HA3 -0.184 3.768 3.960 -0.013 0.000 0.253 185 G C 0.197 174.790 174.900 -0.511 0.000 0.979 185 G CA 0.300 45.229 45.100 -0.285 0.000 0.641 185 G HN 0.877 nan 8.290 nan 0.000 0.530 186 I N 1.543 121.819 120.570 -0.490 0.000 2.529 186 I HA 0.191 4.353 4.170 -0.013 0.000 0.284 186 I C 0.159 175.977 176.117 -0.497 0.000 1.082 186 I CA -0.347 60.563 61.300 -0.650 0.000 1.406 186 I CB 0.902 38.689 38.000 -0.355 0.000 1.405 186 I HN 0.030 nan 8.210 nan 0.000 0.548 187 D N 6.134 126.247 120.400 -0.478 0.000 2.402 187 D HA 0.009 4.641 4.640 -0.013 0.000 0.235 187 D C 0.848 177.056 176.300 -0.153 0.000 1.226 187 D CA 0.139 54.037 54.000 -0.171 0.000 0.918 187 D CB 0.848 41.712 40.800 0.107 0.000 1.043 187 D HN 0.482 nan 8.370 nan 0.000 0.506 188 Q N 2.694 122.298 119.800 -0.327 0.000 2.364 188 Q HA -0.202 4.130 4.340 -0.013 0.000 0.209 188 Q C 0.577 176.416 176.000 -0.269 0.000 0.977 188 Q CA 1.292 56.893 55.803 -0.336 0.000 0.885 188 Q CB 0.188 28.664 28.738 -0.437 0.000 0.941 188 Q HN 0.613 nan 8.270 nan 0.000 0.464 189 Y N 0.663 120.969 120.300 0.011 0.000 2.153 189 Y HA 0.039 4.583 4.550 -0.010 0.000 0.289 189 Y C -0.944 174.979 175.900 0.038 0.000 1.119 189 Y CA -0.138 57.976 58.100 0.023 0.000 1.116 189 Y CB -1.698 36.778 38.460 0.027 0.000 1.004 189 Y HN 0.216 nan 8.280 nan 0.000 0.501 190 P HA -0.125 nan 4.420 nan 0.000 0.271 190 P C 0.338 177.712 177.300 0.124 0.000 1.233 190 P CA 0.001 63.200 63.100 0.164 0.000 0.789 190 P CB 0.700 32.491 31.700 0.152 0.000 0.951 191 Y N 1.972 122.267 120.300 -0.009 0.000 2.062 191 Y HA -0.346 4.189 4.550 -0.024 0.000 0.276 191 Y C 2.379 178.233 175.900 -0.076 0.000 1.189 191 Y CA 3.130 61.195 58.100 -0.058 0.000 1.130 191 Y CB -1.254 37.119 38.460 -0.146 0.000 0.959 191 Y HN 0.347 nan 8.280 nan 0.000 0.499 192 T N -0.195 114.407 114.554 0.081 0.000 2.570 192 T HA -0.264 4.079 4.350 -0.013 0.000 0.266 192 T C 1.954 176.629 174.700 -0.041 0.000 1.071 192 T CA 1.994 64.089 62.100 -0.008 0.000 1.172 192 T CB -1.314 67.548 68.868 -0.010 0.000 0.864 192 T HN 0.638 nan 8.240 nan 0.000 0.421 193 G N 1.166 109.995 108.800 0.048 0.000 2.418 193 G HA2 -0.271 3.682 3.960 -0.013 0.000 0.217 193 G HA3 -0.271 3.682 3.960 -0.013 0.000 0.217 193 G C 1.639 176.501 174.900 -0.064 0.000 1.158 193 G CA 1.162 46.280 45.100 0.029 0.000 0.771 193 G HN 0.368 nan 8.290 nan 0.000 0.545 194 R N 0.884 121.330 120.500 -0.089 0.000 2.083 194 R HA -0.060 4.272 4.340 -0.013 0.000 0.237 194 R C 2.450 178.662 176.300 -0.147 0.000 1.137 194 R CA 1.537 57.572 56.100 -0.109 0.000 0.951 194 R CB -0.271 29.967 30.300 -0.104 0.000 0.851 194 R HN 0.162 nan 8.270 nan 0.000 0.434 195 K N 0.475 120.720 120.400 -0.258 0.000 2.025 195 K HA -0.063 4.249 4.320 -0.013 0.000 0.207 195 K C 2.223 178.747 176.600 -0.126 0.000 1.049 195 K CA 1.641 57.774 56.287 -0.256 0.000 0.933 195 K CB -0.372 31.867 32.500 -0.436 0.000 0.714 195 K HN 0.297 nan 8.250 nan 0.000 0.438 196 R N 0.606 121.050 120.500 -0.094 0.000 2.091 196 R HA -0.100 4.232 4.340 -0.013 0.000 0.238 196 R C 2.393 178.704 176.300 0.018 0.000 1.136 196 R CA 1.003 57.086 56.100 -0.028 0.000 0.959 196 R CB -0.496 29.798 30.300 -0.010 0.000 0.856 196 R HN 0.044 nan 8.270 nan 0.000 0.437 197 L N 0.666 121.887 121.223 -0.004 0.000 2.093 197 L HA -0.056 4.276 4.340 -0.013 0.000 0.208 197 L C 2.272 179.218 176.870 0.128 0.000 1.085 197 L CA 1.700 56.572 54.840 0.052 0.000 0.755 197 L CB -0.477 41.577 42.059 -0.009 0.000 0.904 197 L HN 0.125 nan 8.230 nan 0.000 0.435 198 A N -0.660 122.187 122.820 0.045 0.000 1.933 198 A HA -0.082 4.230 4.320 -0.013 0.000 0.218 198 A C 2.329 179.953 177.584 0.066 0.000 1.175 198 A CA 1.489 53.549 52.037 0.037 0.000 0.628 198 A CB -1.498 17.490 19.000 -0.021 0.000 0.814 198 A HN 0.506 nan 8.150 nan 0.000 0.444 199 G N -1.583 107.262 108.800 0.076 0.000 2.422 199 G HA2 -0.258 3.694 3.960 -0.013 0.000 0.218 199 G HA3 -0.258 3.694 3.960 -0.013 0.000 0.218 199 G C 1.531 176.566 174.900 0.226 0.000 1.146 199 G CA 1.263 46.444 45.100 0.135 0.000 0.769 199 G HN 0.650 nan 8.290 nan 0.000 0.547 200 Y N 1.466 121.806 120.300 0.068 0.000 2.145 200 Y HA -0.024 4.518 4.550 -0.014 0.000 0.286 200 Y C 2.700 178.643 175.900 0.071 0.000 1.145 200 Y CA 2.079 60.215 58.100 0.058 0.000 1.148 200 Y CB -0.135 38.346 38.460 0.036 0.000 0.981 200 Y HN 0.120 nan 8.280 nan 0.000 0.507 201 K N 0.276 120.677 120.400 0.001 0.000 2.148 201 K HA -0.167 4.145 4.320 -0.013 0.000 0.204 201 K C 2.174 178.734 176.600 -0.066 0.000 1.050 201 K CA 1.425 57.642 56.287 -0.117 0.000 0.942 201 K CB -0.114 32.401 32.500 0.024 0.000 0.724 201 K HN 0.295 nan 8.250 nan 0.000 0.446 202 K N 1.106 121.522 120.400 0.028 0.000 2.025 202 K HA -0.093 4.219 4.320 -0.013 0.000 0.207 202 K C 2.141 178.817 176.600 0.127 0.000 1.049 202 K CA 1.154 57.487 56.287 0.076 0.000 0.933 202 K CB -0.096 32.458 32.500 0.091 0.000 0.714 202 K HN 0.079 nan 8.250 nan 0.000 0.438 203 A N 1.532 124.443 122.820 0.152 0.000 1.908 203 A HA -0.152 4.160 4.320 -0.013 0.000 0.218 203 A C 2.133 179.673 177.584 -0.073 0.000 1.181 203 A CA 1.458 53.495 52.037 -0.001 0.000 0.627 203 A CB -0.692 18.221 19.000 -0.145 0.000 0.818 203 A HN 0.339 nan 8.150 nan 0.000 0.445 204 L N -0.989 120.146 121.223 -0.147 0.000 2.056 204 L HA -0.173 4.159 4.340 -0.013 0.000 0.207 204 L C 2.585 179.414 176.870 -0.069 0.000 1.078 204 L CA 1.337 56.090 54.840 -0.145 0.000 0.749 204 L CB -0.522 41.381 42.059 -0.260 0.000 0.901 204 L HN 0.266 nan 8.230 nan 0.000 0.433 205 K N 0.493 120.861 120.400 -0.053 0.000 2.057 205 K HA -0.157 4.155 4.320 -0.013 0.000 0.207 205 K C 1.858 178.456 176.600 -0.003 0.000 1.049 205 K CA 1.275 57.548 56.287 -0.024 0.000 0.931 205 K CB -0.245 32.246 32.500 -0.015 0.000 0.714 205 K HN 0.428 nan 8.250 nan 0.000 0.440 206 E N 0.108 120.320 120.200 0.020 0.000 2.338 206 E HA -0.085 4.257 4.350 -0.013 0.000 0.197 206 E C 1.271 177.877 176.600 0.009 0.000 1.007 206 E CA 0.697 57.117 56.400 0.034 0.000 0.849 206 E CB 0.087 29.841 29.700 0.089 0.000 0.774 206 E HN 0.236 nan 8.360 nan 0.000 0.506 207 A N 0.843 123.658 122.820 -0.009 0.000 2.348 207 A HA 0.053 4.365 4.320 -0.013 0.000 0.224 207 A C 0.291 177.870 177.584 -0.008 0.000 1.227 207 A CA -0.279 51.749 52.037 -0.015 0.000 0.885 207 A CB 0.145 19.129 19.000 -0.028 0.000 0.933 207 A HN 0.153 nan 8.150 nan 0.000 0.506 208 N N -0.517 118.178 118.700 -0.008 0.000 2.754 208 N HA -0.139 4.593 4.740 -0.013 0.000 0.248 208 N C -0.626 174.881 175.510 -0.005 0.000 1.093 208 N CA 0.960 54.005 53.050 -0.008 0.000 0.699 208 N CB -1.144 37.340 38.487 -0.005 0.000 1.016 208 N HN 0.589 nan 8.380 nan 0.000 0.552 209 I N 0.806 121.373 120.570 -0.006 0.000 2.321 209 I HA 0.346 4.508 4.170 -0.013 0.000 0.291 209 I C 0.956 177.057 176.117 -0.026 0.000 0.998 209 I CA -0.605 60.704 61.300 0.016 0.000 1.227 209 I CB 1.474 39.510 38.000 0.059 0.000 1.368 209 I HN 0.114 nan 8.210 nan 0.000 0.466 210 A N 7.831 130.619 122.820 -0.053 0.000 2.488 210 A HA 0.319 4.631 4.320 -0.013 0.000 0.249 210 A C 0.156 177.632 177.584 -0.180 0.000 1.083 210 A CA -0.163 51.808 52.037 -0.110 0.000 0.768 210 A CB -0.131 18.793 19.000 -0.127 0.000 1.017 210 A HN 0.695 nan 8.150 nan 0.000 0.496 211 I N 3.184 123.668 120.570 -0.143 0.000 2.581 211 I HA -0.039 4.123 4.170 -0.013 0.000 0.285 211 I C 0.552 176.534 176.117 -0.225 0.000 1.129 211 I CA 0.195 61.414 61.300 -0.135 0.000 1.397 211 I CB 0.109 38.071 38.000 -0.063 0.000 1.399 211 I HN 0.627 nan 8.210 nan 0.000 0.537 212 N N 6.853 125.338 118.700 -0.359 0.000 2.511 212 N HA 0.101 4.833 4.740 -0.013 0.000 0.249 212 N C 0.727 176.106 175.510 -0.218 0.000 0.971 212 N CA -0.397 52.330 53.050 -0.538 0.000 0.938 212 N CB 1.344 38.941 38.487 -1.483 0.000 1.131 212 N HN 0.467 nan 8.380 nan 0.000 0.505 213 Q N 1.383 121.117 119.800 -0.110 0.000 2.234 213 Q HA -0.116 4.216 4.340 -0.013 0.000 0.206 213 Q C 0.493 176.523 176.000 0.049 0.000 0.980 213 Q CA 1.213 57.013 55.803 -0.004 0.000 0.869 213 Q CB 0.286 29.014 28.738 -0.016 0.000 0.912 213 Q HN 0.626 nan 8.270 nan 0.000 0.436 214 E N -1.145 119.067 120.200 0.019 0.000 2.338 214 E HA -0.130 4.212 4.350 -0.013 0.000 0.197 214 E C 1.179 178.037 176.600 0.431 0.000 1.007 214 E CA 0.406 56.897 56.400 0.152 0.000 0.849 214 E CB -0.141 29.629 29.700 0.117 0.000 0.774 214 E HN 0.465 nan 8.360 nan 0.000 0.506 215 W N 0.441 121.850 121.300 0.181 0.000 3.256 215 W HA 0.268 4.919 4.660 -0.016 0.000 0.269 215 W C 0.381 177.058 176.519 0.264 0.000 1.310 215 W CA -0.504 56.990 57.345 0.248 0.000 1.673 215 W CB -0.156 29.403 29.460 0.164 0.000 1.115 215 W HN -0.140 nan 8.180 nan 0.000 0.686 216 I N 2.420 123.198 120.570 0.346 0.000 2.354 216 I HA 0.219 4.381 4.170 -0.013 0.000 0.286 216 I C -0.057 176.076 176.117 0.028 0.000 1.007 216 I CA -0.681 60.696 61.300 0.128 0.000 1.167 216 I CB 0.929 38.966 38.000 0.061 0.000 1.320 216 I HN -0.491 nan 8.210 nan 0.000 0.458 217 K N 7.138 127.501 120.400 -0.063 0.000 2.521 217 K HA 0.468 4.780 4.320 -0.013 0.000 0.248 217 K C -2.626 173.856 176.600 -0.197 0.000 0.978 217 K CA -1.922 54.244 56.287 -0.202 0.000 0.947 217 K CB 1.688 33.908 32.500 -0.466 0.000 1.165 217 K HN 0.157 nan 8.250 nan 0.000 0.445 218 P HA 0.230 nan 4.420 nan 0.000 0.271 218 P C 0.136 177.317 177.300 -0.199 0.000 1.233 218 P CA -0.068 62.907 63.100 -0.209 0.000 0.789 218 P CB 0.902 32.480 31.700 -0.203 0.000 0.951 219 G N 0.383 109.048 108.800 -0.226 0.000 2.570 219 G HA2 0.440 4.392 3.960 -0.013 0.000 0.310 219 G HA3 0.440 4.392 3.960 -0.013 0.000 0.310 219 G C -1.567 173.218 174.900 -0.192 0.000 1.266 219 G CA -0.552 44.438 45.100 -0.184 0.000 0.825 219 G HN 0.462 nan 8.290 nan 0.000 0.483 220 D N -2.308 118.020 120.400 -0.120 0.000 2.720 220 D HA 0.257 4.889 4.640 -0.013 0.000 0.285 220 D C 0.071 176.462 176.300 0.151 0.000 1.359 220 D CA -0.898 53.108 54.000 0.010 0.000 0.818 220 D CB -0.515 40.333 40.800 0.081 0.000 1.108 220 D HN 0.548 nan 8.370 nan 0.000 0.474 221 Y N -0.486 119.808 120.300 -0.010 0.000 4.753 221 Y HA -0.335 4.195 4.550 -0.032 0.000 0.232 221 Y C 0.870 176.787 175.900 0.028 0.000 1.029 221 Y CA 0.822 58.922 58.100 0.000 0.000 1.996 221 Y CB -2.406 36.052 38.460 -0.003 0.000 1.602 221 Y HN 0.355 nan 8.280 nan 0.000 0.621 222 S N -1.296 114.487 115.700 0.137 0.000 2.707 222 S HA 0.381 4.843 4.470 -0.013 0.000 0.276 222 S C 0.778 175.455 174.600 0.129 0.000 1.179 222 S CA -0.210 58.075 58.200 0.141 0.000 0.992 222 S CB 1.227 64.501 63.200 0.122 0.000 1.030 222 S HN 0.251 nan 8.310 nan 0.000 0.554 223 Y N 1.324 121.643 120.300 0.033 0.000 2.181 223 Y HA -0.072 4.467 4.550 -0.018 0.000 0.288 223 Y C 2.517 178.415 175.900 -0.003 0.000 1.146 223 Y CA 2.421 60.530 58.100 0.015 0.000 1.164 223 Y CB -1.109 37.360 38.460 0.015 0.000 0.982 223 Y HN 0.753 nan 8.280 nan 0.000 0.515 224 T N -0.147 114.464 114.554 0.094 0.000 2.720 224 T HA -0.221 4.121 4.350 -0.013 0.000 0.268 224 T C 2.085 176.722 174.700 -0.105 0.000 1.037 224 T CA 1.922 64.011 62.100 -0.019 0.000 1.144 224 T CB -0.642 68.260 68.868 0.057 0.000 0.864 224 T HN 0.614 nan 8.240 nan 0.000 0.444 225 S N 1.140 116.796 115.700 -0.074 0.000 2.419 225 S HA -0.008 4.454 4.470 -0.013 0.000 0.233 225 S C 2.326 176.834 174.600 -0.153 0.000 1.016 225 S CA 1.102 59.239 58.200 -0.105 0.000 0.974 225 S CB -0.930 62.214 63.200 -0.092 0.000 0.786 225 S HN 0.530 nan 8.310 nan 0.000 0.492 226 G N 1.599 110.292 108.800 -0.179 0.000 2.394 226 G HA2 -0.083 3.869 3.960 -0.013 0.000 0.214 226 G HA3 -0.083 3.869 3.960 -0.013 0.000 0.214 226 G C 1.393 176.153 174.900 -0.233 0.000 1.176 226 G CA 0.607 45.589 45.100 -0.196 0.000 0.786 226 G HN 0.611 nan 8.290 nan 0.000 0.533 227 E N 0.071 120.072 120.200 -0.331 0.000 2.077 227 E HA -0.145 4.197 4.350 -0.013 0.000 0.193 227 E C 2.752 179.236 176.600 -0.195 0.000 0.989 227 E CA 0.941 57.165 56.400 -0.294 0.000 0.800 227 E CB -0.040 29.469 29.700 -0.319 0.000 0.746 227 E HN 0.282 nan 8.360 nan 0.000 0.452 228 Q N 0.361 120.061 119.800 -0.167 0.000 2.079 228 Q HA -0.012 4.320 4.340 -0.013 0.000 0.200 228 Q C 1.152 177.050 176.000 -0.170 0.000 0.974 228 Q CA 0.893 56.617 55.803 -0.133 0.000 0.840 228 Q CB -0.544 28.127 28.738 -0.111 0.000 0.898 228 Q HN 0.175 nan 8.270 nan 0.000 0.430 232 A N 1.294 124.090 122.820 -0.040 0.000 1.883 232 A HA -0.126 4.186 4.320 -0.013 0.000 0.217 232 A C 1.750 179.325 177.584 -0.015 0.000 1.186 232 A CA 1.610 53.584 52.037 -0.106 0.000 0.624 232 A CB -0.696 18.136 19.000 -0.281 0.000 0.822 232 A HN 0.198 nan 8.150 nan 0.000 0.444 233 F N -0.240 119.747 119.950 0.062 0.000 2.126 233 F HA 0.247 4.762 4.527 -0.019 0.000 0.299 233 F C 1.718 177.533 175.800 0.026 0.000 1.096 233 F CA 0.827 58.856 58.000 0.047 0.000 1.255 233 F CB -1.125 37.893 39.000 0.030 0.000 0.997 233 F HN 0.547 nan 8.300 nan 0.000 0.479 234 G N -0.484 108.454 108.800 0.229 0.000 2.675 234 G HA2 -0.225 3.727 3.960 -0.013 0.000 0.686 234 G HA3 -0.225 3.727 3.960 -0.013 0.000 0.686 234 G C 0.466 175.224 174.900 -0.236 0.000 1.215 234 G CA -0.124 44.955 45.100 -0.036 0.000 0.777 234 G HN 0.271 nan 8.290 nan 0.000 0.638 235 K N -0.094 119.821 120.400 -0.810 0.000 2.147 235 K HA -0.033 4.279 4.320 -0.013 0.000 0.205 235 K C 1.552 177.991 176.600 -0.269 0.000 1.049 235 K CA 1.705 57.517 56.287 -0.792 0.000 0.936 235 K CB -0.181 31.721 32.500 -0.997 0.000 0.722 235 K HN 0.528 nan 8.250 nan 0.000 0.446 236 N N 0.667 119.246 118.700 -0.202 0.000 2.279 236 N HA -0.020 4.712 4.740 -0.013 0.000 0.226 236 N C -0.637 174.842 175.510 -0.052 0.000 1.126 236 N CA -0.300 52.690 53.050 -0.099 0.000 0.846 236 N CB 0.818 39.254 38.487 -0.084 0.000 1.050 236 N HN 0.044 nan 8.380 nan 0.000 0.502 237 T N 1.041 115.572 114.554 -0.040 0.000 2.939 237 T HA -0.098 4.244 4.350 -0.013 0.000 0.319 237 T C 1.072 175.740 174.700 -0.052 0.000 1.082 237 T CA 0.248 62.336 62.100 -0.019 0.000 1.133 237 T CB 0.464 69.314 68.868 -0.031 0.000 1.019 237 T HN 0.328 nan 8.240 nan 0.000 0.548 238 D N 3.410 123.781 120.400 -0.048 0.000 2.349 238 D HA 0.028 4.660 4.640 -0.013 0.000 0.214 238 D C 0.733 176.930 176.300 -0.170 0.000 1.063 238 D CA -0.055 53.912 54.000 -0.054 0.000 0.847 238 D CB -0.106 40.716 40.800 0.037 0.000 0.933 238 D HN 0.433 nan 8.370 nan 0.000 0.513 239 L N 1.230 122.268 121.223 -0.307 0.000 2.439 239 L HA 0.160 4.492 4.340 -0.013 0.000 0.269 239 L C 1.679 178.366 176.870 -0.306 0.000 1.179 239 L CA 0.247 54.792 54.840 -0.492 0.000 0.828 239 L CB 1.242 42.867 42.059 -0.725 0.000 1.106 239 L HN 0.027 nan 8.230 nan 0.000 0.467 240 T N -2.584 111.813 114.554 -0.262 0.000 2.975 240 T HA 0.291 4.633 4.350 -0.013 0.000 0.261 240 T C 0.431 174.984 174.700 -0.245 0.000 0.984 240 T CA 0.146 62.183 62.100 -0.104 0.000 0.911 240 T CB 0.577 69.517 68.868 0.120 0.000 1.127 240 T HN 0.663 nan 8.240 nan 0.000 0.514 241 G N 0.726 109.294 108.800 -0.387 0.000 2.682 241 G HA2 0.698 4.650 3.960 -0.013 0.000 0.300 241 G HA3 0.698 4.650 3.960 -0.013 0.000 0.300 241 G C -1.662 173.011 174.900 -0.379 0.000 1.391 241 G CA -0.835 43.970 45.100 -0.492 0.000 0.990 241 G HN 0.389 nan 8.290 nan 0.000 0.501 242 I N 1.589 121.984 120.570 -0.292 0.000 2.569 242 I HA 0.380 4.543 4.170 -0.013 0.000 0.290 242 I C -0.607 175.429 176.117 -0.134 0.000 1.088 242 I CA -0.755 60.409 61.300 -0.226 0.000 1.047 242 I CB 2.599 40.478 38.000 -0.202 0.000 1.237 242 I HN 0.236 nan 8.210 nan 0.000 0.421 243 I N 4.967 125.476 120.570 -0.102 0.000 2.331 243 I HA 0.508 4.670 4.170 -0.013 0.000 0.292 243 I C 0.382 176.463 176.117 -0.060 0.000 0.998 243 I CA -0.395 60.863 61.300 -0.070 0.000 1.267 243 I CB 1.646 39.611 38.000 -0.059 0.000 1.386 243 I HN 0.594 nan 8.210 nan 0.000 0.476 244 A N 4.516 127.316 122.820 -0.034 0.000 2.301 244 A HA 0.658 4.970 4.320 -0.013 0.000 0.312 244 A C 1.005 178.585 177.584 -0.008 0.000 1.182 244 A CA -0.261 51.763 52.037 -0.022 0.000 0.826 244 A CB 1.217 20.216 19.000 -0.001 0.000 1.134 244 A HN 0.911 nan 8.150 nan 0.000 0.501 245 A N 1.778 124.580 122.820 -0.030 0.000 2.070 245 A HA 0.300 4.612 4.320 -0.013 0.000 0.220 245 A C 1.214 178.911 177.584 0.189 0.000 1.159 245 A CA 1.762 53.807 52.037 0.013 0.000 0.656 245 A CB -0.543 18.313 19.000 -0.240 0.000 0.800 245 A HN 2.065 nan 8.150 nan 0.000 0.453 246 S N -1.894 113.891 115.700 0.143 0.000 2.611 246 S HA 0.444 4.906 4.470 -0.013 0.000 0.268 246 S C -1.448 173.223 174.600 0.120 0.000 1.156 246 S CA -0.915 57.383 58.200 0.163 0.000 0.817 246 S CB 0.603 63.934 63.200 0.219 0.000 1.122 246 S HN 0.086 nan 8.310 nan 0.000 0.466 250 A N 1.355 124.195 122.820 0.033 0.000 1.933 250 A HA 0.096 4.408 4.320 -0.013 0.000 0.218 250 A C 2.028 179.626 177.584 0.024 0.000 1.175 250 A CA 1.489 53.538 52.037 0.020 0.000 0.628 250 A CB -0.825 18.196 19.000 0.035 0.000 0.814 250 A HN 0.597 nan 8.150 nan 0.000 0.444 251 I N -0.456 120.165 120.570 0.085 0.000 2.315 251 I HA -0.171 3.991 4.170 -0.013 0.000 0.248 251 I C 2.672 178.817 176.117 0.048 0.000 1.117 251 I CA 1.032 62.419 61.300 0.144 0.000 1.404 251 I CB -0.674 37.493 38.000 0.279 0.000 1.071 251 I HN 0.394 nan 8.210 nan 0.000 0.419 252 G N 1.375 110.032 108.800 -0.237 0.000 2.418 252 G HA2 -0.180 3.772 3.960 -0.013 0.000 0.217 252 G HA3 -0.180 3.772 3.960 -0.013 0.000 0.217 252 G C 1.707 176.406 174.900 -0.335 0.000 1.158 252 G CA 0.531 45.185 45.100 -0.744 0.000 0.771 252 G HN 0.289 nan 8.290 nan 0.000 0.545 253 I N 0.268 120.729 120.570 -0.181 0.000 2.179 253 I HA -0.140 4.022 4.170 -0.013 0.000 0.242 253 I C 2.655 178.730 176.117 -0.069 0.000 1.088 253 I CA 0.684 61.930 61.300 -0.090 0.000 1.357 253 I CB -0.236 37.748 38.000 -0.027 0.000 1.051 253 I HN 0.149 nan 8.210 nan 0.000 0.409 254 L N 0.808 122.003 121.223 -0.046 0.000 2.012 254 L HA -0.275 4.058 4.340 -0.013 0.000 0.210 254 L C 2.342 179.196 176.870 -0.028 0.000 1.073 254 L CA 1.807 56.635 54.840 -0.020 0.000 0.748 254 L CB -0.400 41.665 42.059 0.009 0.000 0.891 254 L HN 0.336 nan 8.230 nan 0.000 0.431 255 N N -0.446 118.235 118.700 -0.032 0.000 2.142 255 N HA -0.222 4.510 4.740 -0.013 0.000 0.186 255 N C 1.785 177.230 175.510 -0.107 0.000 1.023 255 N CA 1.119 54.152 53.050 -0.029 0.000 0.852 255 N CB -0.288 38.225 38.487 0.044 0.000 0.998 255 N HN 0.342 nan 8.380 nan 0.000 0.424 256 Q N 0.994 120.684 119.800 -0.183 0.000 2.079 256 Q HA 0.110 4.442 4.340 -0.013 0.000 0.200 256 Q C 1.827 177.622 176.000 -0.341 0.000 0.974 256 Q CA 1.589 57.195 55.803 -0.329 0.000 0.840 256 Q CB -0.478 28.044 28.738 -0.360 0.000 0.898 256 Q HN 0.323 nan 8.270 nan 0.000 0.430 257 A N -0.436 122.305 122.820 -0.131 0.000 1.883 257 A HA -0.208 4.104 4.320 -0.013 0.000 0.217 257 A C 2.317 179.912 177.584 0.020 0.000 1.186 257 A CA 1.980 54.024 52.037 0.012 0.000 0.624 257 A CB -1.257 17.762 19.000 0.031 0.000 0.822 257 A HN 0.462 nan 8.150 nan 0.000 0.444 258 S N -0.384 115.304 115.700 -0.021 0.000 2.370 258 S HA -0.151 4.312 4.470 -0.013 0.000 0.226 258 S C 2.205 176.805 174.600 -0.000 0.000 1.033 258 S CA 1.971 60.171 58.200 -0.001 0.000 1.011 258 S CB -0.427 62.769 63.200 -0.007 0.000 0.852 258 S HN 0.579 nan 8.310 nan 0.000 0.457 259 S N 0.496 116.153 115.700 -0.071 0.000 2.419 259 S HA 0.043 4.505 4.470 -0.013 0.000 0.233 259 S C 1.133 175.765 174.600 0.055 0.000 1.016 259 S CA 0.810 58.968 58.200 -0.070 0.000 0.974 259 S CB -0.384 62.701 63.200 -0.193 0.000 0.786 259 S HN 0.582 nan 8.310 nan 0.000 0.492 260 F N 1.067 121.021 119.950 0.007 0.000 2.811 260 F HA 0.276 4.795 4.527 -0.013 0.000 0.301 260 F C 1.947 177.750 175.800 0.005 0.000 1.151 260 F CA -0.314 57.690 58.000 0.007 0.000 1.412 260 F CB -0.926 38.080 39.000 0.009 0.000 1.113 260 F HN 0.301 nan 8.300 nan 0.000 0.579 261 G N 0.940 109.844 108.800 0.174 0.000 2.136 261 G HA2 -0.305 3.647 3.960 -0.013 0.000 0.242 261 G HA3 -0.305 3.647 3.960 -0.013 0.000 0.242 261 G C 0.271 175.221 174.900 0.083 0.000 0.989 261 G CA -0.101 45.059 45.100 0.100 0.000 0.682 261 G HN 0.306 nan 8.290 nan 0.000 0.522 262 I N 1.310 121.942 120.570 0.105 0.000 2.312 262 I HA 0.264 4.426 4.170 -0.013 0.000 0.291 262 I C 0.519 176.662 176.117 0.044 0.000 1.031 262 I CA -0.402 60.941 61.300 0.072 0.000 1.293 262 I CB 0.855 38.913 38.000 0.097 0.000 1.403 262 I HN 0.145 nan 8.210 nan 0.000 0.484 263 E N 5.459 125.676 120.200 0.028 0.000 2.259 263 E HA 0.375 4.717 4.350 -0.013 0.000 0.281 263 E C -0.973 175.633 176.600 0.010 0.000 1.027 263 E CA -0.518 55.892 56.400 0.018 0.000 0.838 263 E CB 1.963 31.672 29.700 0.015 0.000 1.066 263 E HN 0.284 nan 8.360 nan 0.000 0.401 264 V N 5.198 125.116 119.914 0.007 0.000 2.459 264 V HA 0.209 4.322 4.120 -0.013 0.000 0.295 264 V C -1.518 174.577 176.094 0.002 0.000 1.029 264 V CA -1.221 61.079 62.300 -0.001 0.000 0.874 264 V CB 1.681 33.500 31.823 -0.006 0.000 0.985 264 V HN 0.721 nan 8.190 nan 0.000 0.438 265 P HA 0.100 nan 4.420 nan 0.000 0.261 265 P C 1.236 178.545 177.300 0.015 0.000 1.268 265 P CA -0.072 63.030 63.100 0.004 0.000 0.833 265 P CB 0.578 32.283 31.700 0.008 0.000 1.231 266 K N 2.041 122.448 120.400 0.012 0.000 1.998 266 K HA -0.186 4.126 4.320 -0.013 0.000 0.228 266 K C 1.308 177.917 176.600 0.015 0.000 1.053 266 K CA 2.435 58.729 56.287 0.012 0.000 0.988 266 K CB -0.617 31.888 32.500 0.009 0.000 0.735 266 K HN 0.376 nan 8.250 nan 0.000 0.448 267 D N -0.672 119.734 120.400 0.011 0.000 2.398 267 D HA 0.029 4.661 4.640 -0.013 0.000 0.210 267 D C 0.161 176.462 176.300 0.002 0.000 1.094 267 D CA -0.186 53.820 54.000 0.009 0.000 0.839 267 D CB 0.298 41.099 40.800 0.002 0.000 0.963 267 D HN 0.014 nan 8.370 nan 0.000 0.506 268 L N 0.858 122.077 121.223 -0.008 0.000 2.516 268 L HA 0.390 4.722 4.340 -0.013 0.000 0.267 268 L C -1.454 175.373 176.870 -0.072 0.000 0.957 268 L CA -0.321 54.489 54.840 -0.052 0.000 0.860 268 L CB 2.300 44.327 42.059 -0.054 0.000 1.265 268 L HN -0.254 nan 8.230 nan 0.000 0.403 269 S N 5.273 120.878 115.700 -0.157 0.000 2.541 269 S HA 0.778 5.240 4.470 -0.013 0.000 0.283 269 S C -0.445 174.041 174.600 -0.190 0.000 1.196 269 S CA -0.373 57.718 58.200 -0.182 0.000 1.062 269 S CB 0.992 63.996 63.200 -0.326 0.000 1.009 269 S HN 0.509 nan 8.310 nan 0.000 0.502 270 I N 2.391 122.889 120.570 -0.120 0.000 2.533 270 I HA 0.415 4.577 4.170 -0.013 0.000 0.290 270 I C -1.133 174.942 176.117 -0.070 0.000 1.056 270 I CA -0.778 60.465 61.300 -0.095 0.000 1.057 270 I CB 2.053 40.020 38.000 -0.055 0.000 1.240 270 I HN 0.234 nan 8.210 nan 0.000 0.423 271 V N 4.586 124.459 119.914 -0.067 0.000 2.409 271 V HA 0.351 4.463 4.120 -0.013 0.000 0.291 271 V C 0.039 176.122 176.094 -0.019 0.000 1.020 271 V CA -0.423 61.853 62.300 -0.041 0.000 0.848 271 V CB 1.781 33.576 31.823 -0.046 0.000 0.990 271 V HN 0.787 nan 8.190 nan 0.000 0.430 272 S N 5.109 120.810 115.700 0.002 0.000 2.578 272 S HA 0.722 5.184 4.470 -0.013 0.000 0.283 272 S C -0.521 174.099 174.600 0.033 0.000 1.195 272 S CA -0.510 57.704 58.200 0.024 0.000 1.050 272 S CB 0.742 63.966 63.200 0.041 0.000 1.012 272 S HN 0.530 nan 8.310 nan 0.000 0.511 273 I N 3.663 124.263 120.570 0.051 0.000 2.377 273 I HA 0.403 4.565 4.170 -0.013 0.000 0.293 273 I C 0.035 176.211 176.117 0.098 0.000 0.987 273 I CA -0.080 61.254 61.300 0.057 0.000 1.185 273 I CB 1.425 39.460 38.000 0.058 0.000 1.341 273 I HN 0.760 nan 8.210 nan 0.000 0.455 274 D N 3.743 124.201 120.400 0.098 0.000 1.938 274 D HA -0.126 4.506 4.640 -0.013 0.000 0.258 274 D C 1.043 177.455 176.300 0.187 0.000 0.662 274 D CA 1.312 55.438 54.000 0.209 0.000 1.381 274 D CB -1.010 39.979 40.800 0.314 0.000 1.413 274 D HN 0.912 nan 8.370 nan 0.000 0.763 275 G N 1.438 110.330 108.800 0.154 0.000 2.225 275 G HA2 -0.184 3.768 3.960 -0.013 0.000 0.264 275 G HA3 -0.184 3.768 3.960 -0.013 0.000 0.264 275 G C 0.416 175.420 174.900 0.172 0.000 1.060 275 G CA 1.983 47.158 45.100 0.124 0.000 0.833 275 G HN 0.997 nan 8.290 nan 0.000 0.498 276 T N -2.815 111.868 114.554 0.215 0.000 2.771 276 T HA 0.607 4.949 4.350 -0.013 0.000 0.290 276 T C 0.799 175.573 174.700 0.123 0.000 1.005 276 T CA 0.334 62.556 62.100 0.203 0.000 0.944 276 T CB 1.610 70.591 68.868 0.190 0.000 1.147 276 T HN 0.650 nan 8.240 nan 0.000 0.534 280 K N 1.802 122.225 120.400 0.039 0.000 2.374 280 K HA 0.323 4.635 4.320 -0.013 0.000 0.196 280 K C 1.148 177.763 176.600 0.025 0.000 1.023 280 K CA 0.468 56.773 56.287 0.029 0.000 1.103 280 K CB 0.190 32.706 32.500 0.027 0.000 0.848 280 K HN 0.822 nan 8.250 nan 0.000 0.528 281 I N -2.025 118.562 120.570 0.028 0.000 4.057 281 I HA 0.085 4.248 4.170 -0.013 0.000 0.334 281 I C 0.628 176.758 176.117 0.023 0.000 1.308 281 I CA -0.271 61.042 61.300 0.022 0.000 1.125 281 I CB 0.228 38.239 38.000 0.019 0.000 1.034 281 I HN -0.221 nan 8.210 nan 0.000 0.401 282 T N 0.125 114.696 114.554 0.029 0.000 2.927 282 T HA 0.533 4.875 4.350 -0.013 0.000 0.281 282 T C 0.097 174.811 174.700 0.024 0.000 0.998 282 T CA -0.743 61.375 62.100 0.031 0.000 1.019 282 T CB 1.789 70.682 68.868 0.042 0.000 1.061 282 T HN 0.114 nan 8.240 nan 0.000 0.518 283 R N 2.530 123.043 120.500 0.022 0.000 2.388 283 R HA 0.456 4.788 4.340 -0.013 0.000 0.314 283 R C -2.421 173.888 176.300 0.016 0.000 0.959 283 R CA -1.979 54.131 56.100 0.017 0.000 0.851 283 R CB 1.150 31.459 30.300 0.014 0.000 1.168 283 R HN 0.691 nan 8.270 nan 0.000 0.472 284 P HA 0.159 nan 4.420 nan 0.000 0.274 284 P C -0.587 176.722 177.300 0.015 0.000 1.246 284 P CA -0.529 62.578 63.100 0.012 0.000 0.795 284 P CB 1.072 32.777 31.700 0.009 0.000 1.006 285 Q N 0.552 120.361 119.800 0.015 0.000 2.337 285 Q HA 0.187 4.519 4.340 -0.013 0.000 0.270 285 Q C -0.116 175.894 176.000 0.017 0.000 1.002 285 Q CA -0.168 55.646 55.803 0.018 0.000 0.888 285 Q CB 0.314 29.062 28.738 0.017 0.000 1.222 285 Q HN 0.394 nan 8.270 nan 0.000 0.400 286 L N 2.412 123.648 121.223 0.022 0.000 2.360 286 L HA 0.128 4.460 4.340 -0.013 0.000 0.276 286 L C 0.509 177.389 176.870 0.017 0.000 1.121 286 L CA -0.140 54.712 54.840 0.019 0.000 0.845 286 L CB 0.621 42.697 42.059 0.029 0.000 1.143 286 L HN 0.564 nan 8.230 nan 0.000 0.452 287 T N 2.247 116.805 114.554 0.007 0.000 2.919 287 T HA 0.376 4.719 4.350 -0.013 0.000 0.302 287 T C 0.180 174.884 174.700 0.006 0.000 1.031 287 T CA -0.345 61.757 62.100 0.004 0.000 1.127 287 T CB 0.895 69.760 68.868 -0.005 0.000 0.952 287 T HN 0.816 nan 8.240 nan 0.000 0.540 288 S N 1.784 117.490 115.700 0.009 0.000 2.625 288 S HA 0.647 5.109 4.470 -0.013 0.000 0.271 288 S C -1.380 173.223 174.600 0.005 0.000 1.161 288 S CA -1.047 57.161 58.200 0.013 0.000 0.820 288 S CB 1.168 64.387 63.200 0.032 0.000 1.137 288 S HN 0.391 nan 8.310 nan 0.000 0.470 289 I N 2.659 123.231 120.570 0.003 0.000 2.306 289 I HA 0.376 4.538 4.170 -0.013 0.000 0.288 289 I C 0.021 176.126 176.117 -0.020 0.000 1.036 289 I CA -0.213 61.081 61.300 -0.010 0.000 1.221 289 I CB 0.498 38.492 38.000 -0.010 0.000 1.385 289 I HN 0.677 nan 8.210 nan 0.000 0.472 290 S N 6.540 122.222 115.700 -0.031 0.000 2.537 290 S HA 0.404 4.866 4.470 -0.013 0.000 0.275 290 S C 0.092 174.601 174.600 -0.152 0.000 1.272 290 S CA -0.674 57.491 58.200 -0.058 0.000 1.050 290 S CB 1.319 64.504 63.200 -0.023 0.000 0.961 290 S HN 0.460 nan 8.310 nan 0.000 0.496 291 Q N 1.282 120.879 119.800 -0.338 0.000 2.222 291 Q HA 0.243 4.575 4.340 -0.013 0.000 0.252 291 Q C -0.775 174.880 176.000 -0.575 0.000 0.926 291 Q CA -0.646 54.823 55.803 -0.556 0.000 0.899 291 Q CB 0.962 29.092 28.738 -1.013 0.000 1.250 291 Q HN 0.482 nan 8.270 nan 0.000 0.441 292 D N 2.111 122.324 120.400 -0.311 0.000 2.631 292 D HA 0.071 4.703 4.640 -0.013 0.000 0.227 292 D C 0.127 176.429 176.300 0.003 0.000 1.146 292 D CA -0.196 53.748 54.000 -0.094 0.000 1.009 292 D CB -0.162 40.646 40.800 0.015 0.000 1.057 292 D HN 0.392 nan 8.370 nan 0.000 0.509 293 F N 0.700 120.758 119.950 0.181 0.000 2.126 293 F HA -0.139 4.363 4.527 -0.042 0.000 0.299 293 F C 2.016 177.930 175.800 0.191 0.000 1.096 293 F CA 0.660 58.777 58.000 0.194 0.000 1.255 293 F CB -0.833 38.299 39.000 0.220 0.000 0.997 293 F HN 0.286 nan 8.300 nan 0.000 0.479 294 F N 0.895 121.001 119.950 0.259 0.000 2.065 294 F HA -0.218 4.296 4.527 -0.022 0.000 0.298 294 F C 1.933 177.811 175.800 0.130 0.000 1.112 294 F CA 1.343 59.441 58.000 0.164 0.000 1.212 294 F CB -0.622 38.449 39.000 0.118 0.000 0.975 294 F HN -0.031 nan 8.300 nan 0.000 0.476 298 V N 1.987 121.817 119.914 -0.139 0.000 2.261 298 V HA -0.134 3.978 4.120 -0.013 0.000 0.246 298 V C 3.020 179.114 176.094 0.000 0.000 1.047 298 V CA 3.015 65.262 62.300 -0.089 0.000 1.015 298 V CB -1.015 30.785 31.823 -0.039 0.000 0.642 298 V HN 0.417 nan 8.190 nan 0.000 0.446 299 T N 0.320 114.893 114.554 0.032 0.000 2.720 299 T HA -0.141 4.201 4.350 -0.013 0.000 0.268 299 T C 1.912 176.643 174.700 0.051 0.000 1.037 299 T CA 1.532 63.662 62.100 0.050 0.000 1.144 299 T CB -0.764 68.142 68.868 0.064 0.000 0.864 299 T HN 0.632 nan 8.240 nan 0.000 0.444 300 G N 1.236 110.069 108.800 0.055 0.000 2.491 300 G HA2 -0.212 3.740 3.960 -0.013 0.000 0.218 300 G HA3 -0.212 3.740 3.960 -0.013 0.000 0.218 300 G C 1.683 176.620 174.900 0.061 0.000 1.180 300 G CA 1.046 46.183 45.100 0.061 0.000 0.774 300 G HN 0.454 nan 8.290 nan 0.000 0.562 301 V N 0.584 120.534 119.914 0.060 0.000 2.490 301 V HA -0.210 3.902 4.120 -0.013 0.000 0.250 301 V C 2.827 179.005 176.094 0.139 0.000 1.061 301 V CA 2.060 64.420 62.300 0.100 0.000 1.064 301 V CB -0.476 31.392 31.823 0.076 0.000 0.670 301 V HN 0.463 nan 8.190 nan 0.000 0.461 302 Q N -0.909 118.953 119.800 0.104 0.000 2.230 302 Q HA -0.173 4.159 4.340 -0.013 0.000 0.202 302 Q C 2.338 178.395 176.000 0.095 0.000 0.963 302 Q CA 0.900 56.780 55.803 0.127 0.000 0.866 302 Q CB -0.103 28.685 28.738 0.084 0.000 0.931 302 Q HN 0.591 nan 8.270 nan 0.000 0.452 303 Q N 0.306 120.143 119.800 0.062 0.000 2.123 303 Q HA -0.038 4.295 4.340 -0.013 0.000 0.199 303 Q C 2.070 178.089 176.000 0.032 0.000 0.966 303 Q CA 0.925 56.741 55.803 0.021 0.000 0.845 303 Q CB 0.071 28.808 28.738 -0.001 0.000 0.907 303 Q HN 0.470 nan 8.270 nan 0.000 0.439 304 I N -0.095 120.522 120.570 0.077 0.000 2.163 304 I HA -0.279 3.883 4.170 -0.013 0.000 0.240 304 I C 2.570 178.780 176.117 0.154 0.000 1.081 304 I CA 1.172 62.521 61.300 0.083 0.000 1.353 304 I CB -0.552 37.501 38.000 0.088 0.000 1.054 304 I HN 0.336 nan 8.210 nan 0.000 0.407 305 H N 0.737 119.892 119.070 0.141 0.000 2.352 305 H HA -0.280 4.268 4.556 -0.014 0.000 0.299 305 H C 2.262 177.642 175.328 0.086 0.000 1.097 305 H CA 1.838 57.998 56.048 0.185 0.000 1.311 305 H CB 0.239 30.098 29.762 0.161 0.000 1.377 305 H HN 0.226 nan 8.280 nan 0.000 0.504 306 Q N 1.016 120.776 119.800 -0.067 0.000 2.224 306 Q HA -0.107 4.225 4.340 -0.013 0.000 0.203 306 Q C 2.478 178.427 176.000 -0.085 0.000 0.970 306 Q CA 1.627 57.333 55.803 -0.161 0.000 0.865 306 Q CB -0.232 28.444 28.738 -0.102 0.000 0.922 306 Q HN 0.532 nan 8.270 nan 0.000 0.445 307 S N -1.384 114.297 115.700 -0.033 0.000 2.428 307 S HA -0.084 4.378 4.470 -0.013 0.000 0.230 307 S C 1.792 176.382 174.600 -0.018 0.000 1.014 307 S CA 0.875 59.057 58.200 -0.030 0.000 0.957 307 S CB -0.536 62.647 63.200 -0.028 0.000 0.784 307 S HN 0.338 nan 8.310 nan 0.000 0.499 308 V N -1.282 118.636 119.914 0.007 0.000 2.725 308 V HA 0.196 4.308 4.120 -0.013 0.000 0.247 308 V C 2.333 178.434 176.094 0.010 0.000 1.058 308 V CA 0.687 62.999 62.300 0.021 0.000 1.080 308 V CB -0.654 31.207 31.823 0.064 0.000 0.713 308 V HN 0.142 nan 8.190 nan 0.000 0.465 309 K N 2.772 123.157 120.400 -0.025 0.000 1.984 309 K HA -0.115 4.197 4.320 -0.013 0.000 0.209 309 K C 1.899 178.472 176.600 -0.044 0.000 1.046 309 K CA 2.049 58.303 56.287 -0.055 0.000 0.934 309 K CB -0.827 31.569 32.500 -0.173 0.000 0.717 309 K HN 0.813 nan 8.250 nan 0.000 0.438 310 N N -0.113 118.554 118.700 -0.055 0.000 2.575 310 N HA -0.019 4.713 4.740 -0.013 0.000 0.192 310 N C 1.019 176.512 175.510 -0.029 0.000 1.200 310 N CA 1.041 54.066 53.050 -0.042 0.000 0.897 310 N CB -0.164 38.294 38.487 -0.048 0.000 0.990 310 N HN 0.287 nan 8.380 nan 0.000 0.449 311 G N -0.379 108.408 108.800 -0.022 0.000 2.205 311 G HA2 -0.428 3.524 3.960 -0.013 0.000 0.269 311 G HA3 -0.428 3.524 3.960 -0.013 0.000 0.269 311 G C 1.251 176.141 174.900 -0.017 0.000 0.977 311 G CA 1.163 46.254 45.100 -0.015 0.000 0.652 311 G HN 0.793 nan 8.290 nan 0.000 0.539 312 S N 0.090 115.776 115.700 -0.023 0.000 2.423 312 S HA -0.065 4.398 4.470 -0.013 0.000 0.231 312 S C 1.183 175.770 174.600 -0.022 0.000 1.014 312 S CA 1.265 59.450 58.200 -0.024 0.000 0.965 312 S CB -0.574 62.606 63.200 -0.033 0.000 0.785 312 S HN 1.112 nan 8.310 nan 0.000 0.495 313 N N 1.080 119.767 118.700 -0.022 0.000 2.721 313 N HA -0.168 4.564 4.740 -0.013 0.000 0.249 313 N C -0.594 174.903 175.510 -0.023 0.000 1.072 313 N CA 0.521 53.559 53.050 -0.019 0.000 0.710 313 N CB -0.742 37.738 38.487 -0.012 0.000 0.993 313 N HN 0.581 nan 8.380 nan 0.000 0.547 314 R N -0.066 120.409 120.500 -0.041 0.000 2.643 314 R HA 0.577 4.909 4.340 -0.013 0.000 0.269 314 R C -1.088 175.152 176.300 -0.101 0.000 1.037 314 R CA -0.673 55.387 56.100 -0.066 0.000 0.894 314 R CB 1.704 31.974 30.300 -0.049 0.000 1.238 314 R HN 0.012 nan 8.270 nan 0.000 0.459 315 I N 2.265 122.734 120.570 -0.170 0.000 2.465 315 I HA 0.262 4.424 4.170 -0.013 0.000 0.291 315 I C 0.883 176.875 176.117 -0.207 0.000 1.014 315 I CA -0.652 60.541 61.300 -0.179 0.000 1.093 315 I CB 2.170 40.053 38.000 -0.196 0.000 1.267 315 I HN 0.529 nan 8.210 nan 0.000 0.431 316 V N 1.139 120.961 119.914 -0.153 0.000 3.398 316 V HA 0.205 4.317 4.120 -0.013 0.000 0.298 316 V C 0.601 176.602 176.094 -0.153 0.000 1.496 316 V CA -0.110 62.105 62.300 -0.142 0.000 1.044 316 V CB 0.122 31.884 31.823 -0.103 0.000 0.880 316 V HN 0.680 nan 8.190 nan 0.000 0.443 317 S N 1.111 116.714 115.700 -0.163 0.000 2.584 317 S HA 0.627 5.089 4.470 -0.013 0.000 0.273 317 S C -0.352 174.056 174.600 -0.319 0.000 1.311 317 S CA -0.396 57.683 58.200 -0.201 0.000 1.034 317 S CB 1.062 64.167 63.200 -0.158 0.000 0.939 317 S HN 0.636 nan 8.310 nan 0.000 0.513 318 Q N 1.296 120.818 119.800 -0.463 0.000 2.325 318 Q HA 0.451 4.783 4.340 -0.013 0.000 0.270 318 Q C -0.988 174.568 176.000 -0.740 0.000 1.020 318 Q CA -0.387 54.852 55.803 -0.940 0.000 0.785 318 Q CB 2.152 30.222 28.738 -1.114 0.000 1.259 318 Q HN 0.782 nan 8.270 nan 0.000 0.452 319 Q N 2.031 121.453 119.800 -0.631 0.000 2.397 319 Q HA 0.538 4.870 4.340 -0.013 0.000 0.275 319 Q C -1.626 174.339 176.000 -0.058 0.000 1.090 319 Q CA -0.701 54.923 55.803 -0.299 0.000 0.809 319 Q CB 1.593 30.264 28.738 -0.113 0.000 1.362 319 Q HN 0.449 nan 8.270 nan 0.000 0.431 320 F N 2.568 122.570 119.950 0.086 0.000 2.444 320 F HA 0.448 4.979 4.527 0.006 0.000 0.342 320 F C -0.054 175.796 175.800 0.084 0.000 1.121 320 F CA -1.045 57.034 58.000 0.131 0.000 0.997 320 F CB 1.158 40.230 39.000 0.121 0.000 1.130 320 F HN 0.350 nan 8.300 nan 0.000 0.454 321 I N 5.307 126.052 120.570 0.293 0.000 2.331 321 I HA 0.283 4.445 4.170 -0.013 0.000 0.292 321 I C -2.159 174.016 176.117 0.097 0.000 0.998 321 I CA -2.607 58.788 61.300 0.159 0.000 1.267 321 I CB 1.010 39.086 38.000 0.126 0.000 1.386 321 I HN 0.268 nan 8.210 nan 0.000 0.476 322 P HA 0.076 nan 4.420 nan 0.000 0.267 322 P C -0.414 176.884 177.300 -0.004 0.000 1.200 322 P CA -0.036 63.084 63.100 0.033 0.000 0.772 322 P CB 0.582 32.305 31.700 0.039 0.000 0.855 323 V N -0.189 119.710 119.914 -0.024 0.000 2.994 323 V HA 0.722 4.834 4.120 -0.013 0.000 0.318 323 V C -0.631 175.448 176.094 -0.025 0.000 1.085 323 V CA -0.823 61.449 62.300 -0.047 0.000 0.998 323 V CB 2.227 34.011 31.823 -0.065 0.000 1.063 323 V HN 0.412 nan 8.190 nan 0.000 0.447 324 N N 1.652 120.335 118.700 -0.029 0.000 2.336 324 N HA 0.605 5.337 4.740 -0.013 0.000 0.290 324 N C -3.170 172.332 175.510 -0.014 0.000 1.058 324 N CA -1.076 51.966 53.050 -0.014 0.000 0.865 324 N CB 2.607 41.089 38.487 -0.008 0.000 1.581 324 N HN 0.671 nan 8.380 nan 0.000 0.480 325 P HA 0.132 nan 4.420 nan 0.000 0.276 325 P C -0.911 176.386 177.300 -0.004 0.000 1.230 325 P CA -0.213 62.882 63.100 -0.008 0.000 0.776 325 P CB 1.004 32.698 31.700 -0.009 0.000 0.888 326 V N 5.268 125.182 119.914 -0.001 0.000 2.349 326 V HA 0.178 4.290 4.120 -0.013 0.000 0.284 326 V C 0.488 176.585 176.094 0.004 0.000 1.014 326 V CA -0.791 61.510 62.300 0.003 0.000 0.826 326 V CB 1.202 33.030 31.823 0.008 0.000 1.009 326 V HN 0.403 nan 8.190 nan 0.000 0.431 327 I N 5.785 126.356 120.570 0.002 0.000 2.452 327 I HA 0.378 4.540 4.170 -0.013 0.000 0.287 327 I C 0.928 177.048 176.117 0.005 0.000 1.079 327 I CA 0.584 61.885 61.300 0.002 0.000 1.387 327 I CB 0.308 38.308 38.000 0.001 0.000 1.404 327 I HN 0.680 nan 8.210 nan 0.000 0.522 328 R N 4.841 125.344 120.500 0.005 0.000 2.520 328 R HA 0.421 4.754 4.340 -0.013 0.000 0.108 328 R C 0.336 176.640 176.300 0.006 0.000 1.329 328 R CA -0.620 55.484 56.100 0.007 0.000 1.130 328 R CB 0.444 30.751 30.300 0.011 0.000 0.965 328 R HN 0.280 nan 8.270 nan 0.000 0.405 329 K N 0.891 121.294 120.400 0.006 0.000 2.533 329 K HA 0.163 4.475 4.320 -0.013 0.000 0.202 329 K C 0.688 177.290 176.600 0.004 0.000 1.096 329 K CA 0.190 56.480 56.287 0.006 0.000 1.056 329 K CB 1.524 34.029 32.500 0.007 0.000 0.890 329 K HN 0.381 nan 8.250 nan 0.000 0.552 330 S N -0.195 115.505 115.700 -0.000 0.000 2.577 330 S HA 0.049 4.511 4.470 -0.013 0.000 0.219 330 S C 0.710 175.299 174.600 -0.018 0.000 0.962 330 S CA -0.317 57.878 58.200 -0.008 0.000 0.921 330 S CB -0.160 63.035 63.200 -0.009 0.000 0.789 330 S HN 0.179 nan 8.310 nan 0.000 0.497 331 T N -1.199 113.350 114.554 -0.008 0.000 2.906 331 T HA 0.870 5.212 4.350 -0.013 0.000 0.295 331 T C -0.726 173.992 174.700 0.030 0.000 1.061 331 T CA -0.526 61.573 62.100 -0.002 0.000 1.000 331 T CB 1.786 70.649 68.868 -0.009 0.000 1.103 331 T HN 0.690 nan 8.240 nan 0.000 0.486 332 A N 1.868 124.734 122.820 0.078 0.000 2.604 332 A HA 0.742 5.054 4.320 -0.013 0.000 0.295 332 A C -0.412 177.238 177.584 0.110 0.000 1.067 332 A CA -1.164 50.915 52.037 0.070 0.000 0.683 332 A CB 1.281 20.307 19.000 0.043 0.000 1.281 332 A HN 0.893 nan 8.150 nan 0.000 0.407 333 R N 0.441 120.954 120.500 0.022 0.000 2.698 333 R HA 0.184 4.516 4.340 -0.013 0.000 0.266 333 R C 0.421 176.626 176.300 -0.157 0.000 1.026 333 R CA -0.353 55.708 56.100 -0.065 0.000 1.102 333 R CB 0.172 30.433 30.300 -0.066 0.000 0.978 333 R HN 0.668 nan 8.270 nan 0.000 0.436 334 L N 0.000 120.975 121.223 -0.413 0.000 2.949 334 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 334 L CA 0.000 54.585 54.840 -0.425 0.000 0.813 334 L CB 0.000 41.735 42.059 -0.541 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502