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 2i8a_1_C DATA FIRST_RESID 3004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQXXXXXXXX XXXTESHAVK IVVEAARRLL 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 3004 S HA 0.000 nan 4.470 nan 0.000 0.327 3004 S C 0.000 174.603 174.600 0.005 0.000 1.055 3004 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 3004 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 3005 D N 2.122 122.529 120.400 0.011 0.000 2.129 3005 D HA 0.078 4.718 4.640 0.000 0.000 0.220 3005 D C 1.289 177.609 176.300 0.033 0.000 0.988 3005 D CA 1.691 55.704 54.000 0.020 0.000 0.904 3005 D CB -0.779 40.033 40.800 0.020 0.000 1.018 3005 D HN 0.740 nan 8.370 nan 0.000 0.444 3006 V N -0.363 119.571 119.914 0.033 0.000 2.811 3006 V HA 0.055 4.175 4.120 0.000 0.000 0.302 3006 V C 1.203 177.330 176.094 0.055 0.000 1.063 3006 V CA -0.551 61.783 62.300 0.056 0.000 1.088 3006 V CB 0.558 32.409 31.823 0.047 0.000 0.982 3006 V HN 0.069 nan 8.190 nan 0.000 0.485 3007 F N 2.399 122.290 119.950 -0.099 0.000 2.186 3007 F HA 0.046 4.573 4.527 0.000 0.000 0.299 3007 F C 1.906 177.501 175.800 -0.340 0.000 1.090 3007 F CA 2.268 60.133 58.000 -0.224 0.000 1.307 3007 F CB -0.211 38.626 39.000 -0.272 0.000 1.019 3007 F HN 0.829 nan 8.300 nan 0.000 0.489 3008 H N -1.282 117.695 119.070 -0.155 0.000 2.460 3008 H HA 0.218 4.774 4.556 0.000 0.000 0.297 3008 H C 2.072 177.299 175.328 -0.170 0.000 1.023 3008 H CA 1.102 57.008 56.048 -0.237 0.000 1.321 3008 H CB -0.141 29.482 29.762 -0.233 0.000 1.455 3008 H HN 0.119 nan 8.280 nan 0.000 0.539 3009 L N -0.334 120.862 121.223 -0.045 0.000 2.395 3009 L HA 0.126 4.466 4.340 0.000 0.000 0.218 3009 L C 1.282 178.240 176.870 0.146 0.000 1.130 3009 L CA 0.664 55.528 54.840 0.040 0.000 0.826 3009 L CB -0.316 41.734 42.059 -0.016 0.000 0.941 3009 L HN 0.541 nan 8.230 nan 0.000 0.451 3010 G N 1.247 110.040 108.800 -0.013 0.000 2.225 3010 G HA2 -0.284 3.676 3.960 0.000 0.000 0.267 3010 G HA3 -0.284 3.676 3.960 0.000 0.000 0.267 3010 G C 0.028 174.966 174.900 0.064 0.000 1.024 3010 G CA 0.191 45.280 45.100 -0.019 0.000 0.784 3010 G HN 0.265 nan 8.290 nan 0.000 0.507 3011 L N 0.167 121.417 121.223 0.043 0.000 2.334 3011 L HA 0.804 5.144 4.340 0.000 0.000 0.272 3011 L C 0.956 177.840 176.870 0.023 0.000 1.020 3011 L CA -0.461 54.402 54.840 0.038 0.000 0.812 3011 L CB 2.067 44.151 42.059 0.042 0.000 1.264 3011 L HN 0.340 nan 8.230 nan 0.000 0.439 3012 T N -3.020 111.544 114.554 0.017 0.000 2.950 3012 T HA 0.358 4.708 4.350 0.000 0.000 0.288 3012 T C 0.674 175.381 174.700 0.012 0.000 1.035 3012 T CA -0.916 61.192 62.100 0.013 0.000 1.028 3012 T CB 1.913 70.785 68.868 0.007 0.000 1.109 3012 T HN 0.510 nan 8.240 nan 0.000 0.514 3013 K N 0.527 120.933 120.400 0.011 0.000 2.103 3013 K HA -0.191 4.129 4.320 0.000 0.000 0.207 3013 K C 2.160 178.762 176.600 0.004 0.000 1.048 3013 K CA 1.753 58.045 56.287 0.009 0.000 0.930 3013 K CB -0.375 32.130 32.500 0.009 0.000 0.716 3013 K HN 0.680 nan 8.250 nan 0.000 0.444 3014 N N 1.618 120.319 118.700 0.002 0.000 2.094 3014 N HA -0.198 4.542 4.740 0.000 0.000 0.191 3014 N C 1.177 176.684 175.510 -0.005 0.000 1.023 3014 N CA 1.868 54.917 53.050 -0.002 0.000 0.857 3014 N CB -0.146 38.339 38.487 -0.003 0.000 1.013 3014 N HN 0.089 nan 8.380 nan 0.000 0.426 3015 D N -0.347 120.051 120.400 -0.004 0.000 2.182 3015 D HA -0.131 4.509 4.640 0.000 0.000 0.201 3015 D C 1.632 177.928 176.300 -0.006 0.000 0.986 3015 D CA 0.741 54.735 54.000 -0.009 0.000 0.847 3015 D CB -0.229 40.568 40.800 -0.005 0.000 0.942 3015 D HN 0.298 nan 8.370 nan 0.000 0.467 3016 L N 0.294 121.517 121.223 -0.001 0.000 2.395 3016 L HA 0.013 4.353 4.340 0.000 0.000 0.218 3016 L C 0.810 177.678 176.870 -0.004 0.000 1.130 3016 L CA 0.621 55.461 54.840 -0.000 0.000 0.826 3016 L CB -0.442 41.617 42.059 -0.001 0.000 0.941 3016 L HN 0.025 nan 8.230 nan 0.000 0.451 3017 Q N -0.172 119.625 119.800 -0.005 0.000 2.434 3017 Q HA -0.298 4.042 4.340 0.000 0.000 0.299 3017 Q C 1.127 177.123 176.000 -0.006 0.000 1.286 3017 Q CA 0.431 56.231 55.803 -0.005 0.000 0.872 3017 Q CB -1.870 26.865 28.738 -0.005 0.000 1.193 3017 Q HN 0.659 nan 8.270 nan 0.000 0.466 3018 G N -2.099 106.697 108.800 -0.008 0.000 2.157 3018 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 3018 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 3018 G C 0.256 175.145 174.900 -0.018 0.000 0.979 3018 G CA 0.202 45.296 45.100 -0.011 0.000 0.650 3018 G HN 1.086 nan 8.290 nan 0.000 0.529 3019 A N -0.252 122.556 122.820 -0.020 0.000 2.540 3019 A HA 0.554 4.874 4.320 0.000 0.000 0.239 3019 A C 1.200 178.751 177.584 -0.054 0.000 1.061 3019 A CA 1.167 53.184 52.037 -0.034 0.000 0.758 3019 A CB 0.267 19.249 19.000 -0.030 0.000 0.991 3019 A HN 0.432 nan 8.150 nan 0.000 0.502 3020 Q N 0.803 120.560 119.800 -0.073 0.000 2.185 3020 Q HA 0.271 4.611 4.340 0.000 0.000 0.234 3020 Q C -0.473 175.426 176.000 -0.169 0.000 0.819 3020 Q CA 0.149 55.892 55.803 -0.099 0.000 0.961 3020 Q CB 0.740 29.438 28.738 -0.067 0.000 1.140 3020 Q HN 0.711 nan 8.270 nan 0.000 0.492 3021 L N 0.605 121.731 121.223 -0.161 0.000 2.381 3021 L HA 0.789 5.129 4.340 0.000 0.000 0.268 3021 L C -1.706 175.045 176.870 -0.198 0.000 0.997 3021 L CA -0.667 54.050 54.840 -0.205 0.000 0.818 3021 L CB 1.925 43.911 42.059 -0.122 0.000 1.310 3021 L HN -0.066 nan 8.230 nan 0.000 0.416 3022 A N 5.456 128.114 122.820 -0.269 0.000 2.374 3022 A HA 0.691 5.011 4.320 0.000 0.000 0.305 3022 A C -1.103 176.462 177.584 -0.032 0.000 1.053 3022 A CA -0.585 51.373 52.037 -0.133 0.000 0.726 3022 A CB 1.174 20.096 19.000 -0.130 0.000 1.229 3022 A HN 0.502 nan 8.150 nan 0.000 0.431 3023 I N 3.489 124.069 120.570 0.016 0.000 2.325 3023 I HA 0.302 4.472 4.170 0.000 0.000 0.291 3023 I C 0.110 176.274 176.117 0.077 0.000 1.019 3023 I CA -0.320 61.005 61.300 0.041 0.000 1.302 3023 I CB 0.982 38.994 38.000 0.020 0.000 1.401 3023 I HN 0.475 nan 8.210 nan 0.000 0.485 3024 V N 6.462 126.436 119.914 0.100 0.000 2.266 3024 V HA 0.517 4.637 4.120 0.000 0.000 0.271 3024 V C -2.506 173.633 176.094 0.076 0.000 1.032 3024 V CA -1.712 60.657 62.300 0.115 0.000 0.806 3024 V CB 0.811 32.737 31.823 0.172 0.000 1.052 3024 V HN 0.485 nan 8.190 nan 0.000 0.449 3025 P HA 0.332 nan 4.420 nan 0.000 0.278 3025 P C 0.995 178.316 177.300 0.035 0.000 1.266 3025 P CA 0.206 63.326 63.100 0.033 0.000 0.807 3025 P CB 1.850 33.558 31.700 0.013 0.000 1.094 3026 G N -0.085 108.726 108.800 0.018 0.000 2.396 3026 G HA2 -0.093 3.867 3.960 0.000 0.000 0.214 3026 G HA3 -0.093 3.867 3.960 0.000 0.000 0.214 3026 G C 0.302 175.195 174.900 -0.010 0.000 1.166 3026 G CA 0.492 45.596 45.100 0.007 0.000 0.793 3026 G HN 0.514 nan 8.290 nan 0.000 0.533 3027 D N 0.599 120.990 120.400 -0.016 0.000 2.295 3027 D HA 0.232 4.872 4.640 0.000 0.000 0.248 3027 D C -1.083 175.204 176.300 -0.021 0.000 1.154 3027 D CA -2.463 51.520 54.000 -0.029 0.000 0.857 3027 D CB 2.020 42.800 40.800 -0.033 0.000 1.117 3027 D HN -0.008 nan 8.370 nan 0.000 0.468 3028 P HA -0.162 nan 4.420 nan 0.000 0.217 3028 P C 0.680 177.974 177.300 -0.010 0.000 1.148 3028 P CA 1.084 64.184 63.100 -0.001 0.000 0.828 3028 P CB 0.391 32.085 31.700 -0.010 0.000 0.783 3029 E N -0.684 119.500 120.200 -0.027 0.000 2.347 3029 E HA -0.106 4.244 4.350 0.000 0.000 0.196 3029 E C 2.158 178.717 176.600 -0.068 0.000 1.008 3029 E CA 0.279 56.656 56.400 -0.039 0.000 0.852 3029 E CB -0.249 29.430 29.700 -0.035 0.000 0.783 3029 E HN 0.181 nan 8.360 nan 0.000 0.505 3030 R N 0.362 120.823 120.500 -0.064 0.000 2.300 3030 R HA 0.012 4.352 4.340 0.000 0.000 0.199 3030 R C 1.759 177.985 176.300 -0.123 0.000 0.920 3030 R CA 0.079 56.129 56.100 -0.082 0.000 1.046 3030 R CB 0.323 30.591 30.300 -0.053 0.000 0.984 3030 R HN -0.013 nan 8.270 nan 0.000 0.493 3031 V N 1.170 121.009 119.914 -0.125 0.000 2.261 3031 V HA -0.249 3.871 4.120 0.000 0.000 0.246 3031 V C 2.409 178.238 176.094 -0.441 0.000 1.047 3031 V CA 2.099 64.297 62.300 -0.170 0.000 1.015 3031 V CB -0.445 31.352 31.823 -0.043 0.000 0.642 3031 V HN 0.423 nan 8.190 nan 0.000 0.446 3032 E N 0.591 120.397 120.200 -0.657 0.000 2.110 3032 E HA -0.242 4.108 4.350 0.000 0.000 0.193 3032 E C 2.227 178.442 176.600 -0.642 0.000 0.988 3032 E CA 1.450 57.174 56.400 -1.127 0.000 0.804 3032 E CB -0.066 29.087 29.700 -0.913 0.000 0.745 3032 E HN 0.604 nan 8.360 nan 0.000 0.458 3033 K N 0.072 120.254 120.400 -0.363 0.000 2.057 3033 K HA -0.084 4.236 4.320 0.000 0.000 0.207 3033 K C 2.357 178.843 176.600 -0.190 0.000 1.049 3033 K CA 1.423 57.575 56.287 -0.225 0.000 0.931 3033 K CB -0.102 32.311 32.500 -0.145 0.000 0.714 3033 K HN 0.179 nan 8.250 nan 0.000 0.440 3034 I N 0.833 121.293 120.570 -0.184 0.000 2.286 3034 I HA -0.225 3.945 4.170 0.000 0.000 0.245 3034 I C 2.488 178.527 176.117 -0.129 0.000 1.104 3034 I CA 0.933 62.158 61.300 -0.125 0.000 1.397 3034 I CB -0.352 37.596 38.000 -0.086 0.000 1.072 3034 I HN 0.123 nan 8.210 nan 0.000 0.417 3035 A N 0.869 123.569 122.820 -0.200 0.000 1.940 3035 A HA -0.163 4.157 4.320 0.000 0.000 0.219 3035 A C 2.448 179.970 177.584 -0.102 0.000 1.176 3035 A CA 1.811 53.772 52.037 -0.127 0.000 0.631 3035 A CB -0.813 18.097 19.000 -0.149 0.000 0.814 3035 A HN 0.431 nan 8.150 nan 0.000 0.446 3036 A N -0.775 121.935 122.820 -0.184 0.000 2.216 3036 A HA 0.167 4.487 4.320 0.000 0.000 0.214 3036 A C 1.865 179.412 177.584 -0.062 0.000 1.160 3036 A CA 0.994 52.964 52.037 -0.112 0.000 0.725 3036 A CB -0.489 18.422 19.000 -0.148 0.000 0.784 3036 A HN 0.486 nan 8.150 nan 0.000 0.472 3037 L N -1.442 119.743 121.223 -0.064 0.000 2.509 3037 L HA 0.149 4.489 4.340 0.000 0.000 0.222 3037 L C 1.080 177.934 176.870 -0.027 0.000 1.123 3037 L CA 0.100 54.913 54.840 -0.045 0.000 0.856 3037 L CB -0.210 41.818 42.059 -0.051 0.000 0.985 3037 L HN 0.409 nan 8.230 nan 0.000 0.456 3038 M N -1.537 118.053 119.600 -0.015 0.000 2.849 3038 M HA 0.290 4.770 4.480 0.000 0.000 0.299 3038 M C -0.611 175.698 176.300 0.015 0.000 1.223 3038 M CA -0.859 54.441 55.300 0.000 0.000 0.856 3038 M CB 1.116 33.720 32.600 0.006 0.000 1.680 3038 M HN -0.186 nan 8.290 nan 0.000 0.506 3039 D N 1.108 121.520 120.400 0.019 0.000 2.304 3039 D HA 0.149 4.789 4.640 0.000 0.000 0.247 3039 D C -0.443 175.883 176.300 0.043 0.000 1.089 3039 D CA 0.079 54.094 54.000 0.025 0.000 0.910 3039 D CB 0.668 41.478 40.800 0.016 0.000 1.199 3039 D HN 0.434 nan 8.370 nan 0.000 0.426 3040 K N -0.188 120.240 120.400 0.047 0.000 3.490 3040 K HA -0.144 4.176 4.320 0.000 0.000 0.273 3040 K C -2.342 174.316 176.600 0.096 0.000 0.916 3040 K CA 0.097 56.419 56.287 0.057 0.000 0.718 3040 K CB -1.242 31.280 32.500 0.036 0.000 1.477 3040 K HN 0.342 nan 8.250 nan 0.000 0.452 3041 P HA 0.172 nan 4.420 nan 0.000 0.276 3041 P C -0.420 177.069 177.300 0.315 0.000 1.235 3041 P CA -0.192 63.086 63.100 0.296 0.000 0.772 3041 P CB 1.382 33.275 31.700 0.321 0.000 0.871 3042 V N 3.587 123.616 119.914 0.192 0.000 2.733 3042 V HA 0.284 4.404 4.120 0.000 0.000 0.306 3042 V C 0.344 175.994 176.094 -0.740 0.000 1.084 3042 V CA -0.933 61.229 62.300 -0.229 0.000 0.905 3042 V CB 2.200 33.939 31.823 -0.139 0.000 1.010 3042 V HN 0.498 nan 8.190 nan 0.000 0.424 3043 K N 3.129 122.623 120.400 -1.510 0.000 2.350 3043 K HA 0.405 4.725 4.320 0.000 0.000 0.279 3043 K C 0.131 176.316 176.600 -0.691 0.000 1.027 3043 K CA -0.182 55.090 56.287 -1.692 0.000 0.969 3043 K CB 0.781 32.426 32.500 -1.426 0.000 0.954 3043 K HN 0.645 nan 8.250 nan 0.000 0.474 3044 L N 2.233 123.177 121.223 -0.464 0.000 2.435 3044 L HA 0.344 4.684 4.340 0.000 0.000 0.195 3044 L C 0.465 177.248 176.870 -0.144 0.000 1.072 3044 L CA 0.075 54.789 54.840 -0.209 0.000 0.833 3044 L CB 0.336 42.339 42.059 -0.093 0.000 1.081 3044 L HN 0.740 nan 8.230 nan 0.000 0.485 3045 A N -0.994 121.755 122.820 -0.117 0.000 2.586 3045 A HA 0.620 4.940 4.320 0.000 0.000 0.291 3045 A C -1.254 176.263 177.584 -0.110 0.000 1.062 3045 A CA -0.278 51.698 52.037 -0.102 0.000 0.666 3045 A CB 1.691 20.711 19.000 0.034 0.000 1.281 3045 A HN -0.131 nan 8.150 nan 0.000 0.421 3046 S N 0.579 116.094 115.700 -0.308 0.000 2.750 3046 S HA 0.652 5.122 4.470 0.000 0.000 0.276 3046 S C -1.726 172.582 174.600 -0.487 0.000 1.165 3046 S CA -0.475 57.592 58.200 -0.222 0.000 1.047 3046 S CB 0.320 63.453 63.200 -0.111 0.000 1.056 3046 S HN 0.718 nan 8.310 nan 0.000 0.481 3047 H N 3.411 122.549 119.070 0.113 0.000 2.759 3047 H HA 0.539 5.095 4.556 0.000 0.000 0.354 3047 H C 0.579 175.982 175.328 0.124 0.000 1.074 3047 H CA -0.482 55.630 56.048 0.106 0.000 1.226 3047 H CB 1.566 31.396 29.762 0.113 0.000 1.648 3047 H HN 0.766 nan 8.280 nan 0.000 0.529 3048 R N 0.494 121.083 120.500 0.148 0.000 3.750 3048 R HA -0.230 4.111 4.340 0.000 0.000 0.495 3048 R C 1.004 177.212 176.300 -0.152 0.000 0.241 3048 R CA 1.895 57.994 56.100 -0.003 0.000 1.551 3048 R CB -0.745 29.568 30.300 0.023 0.000 0.956 3048 R HN 0.775 nan 8.270 nan 0.000 0.584 3049 E N 1.989 121.909 120.200 -0.467 0.000 2.445 3049 E HA 0.032 4.382 4.350 0.000 0.000 0.189 3049 E C -0.204 176.127 176.600 -0.449 0.000 1.069 3049 E CA 0.555 56.669 56.400 -0.476 0.000 0.871 3049 E CB 0.085 29.482 29.700 -0.506 0.000 0.991 3049 E HN 0.364 nan 8.360 nan 0.000 0.481 3050 F N 1.470 121.457 119.950 0.061 0.000 2.291 3050 F HA 0.302 4.829 4.527 0.000 0.000 0.368 3050 F C 0.131 175.978 175.800 0.079 0.000 1.085 3050 F CA -0.762 57.285 58.000 0.078 0.000 1.165 3050 F CB 1.544 40.606 39.000 0.103 0.000 1.429 3050 F HN -0.300 nan 8.300 nan 0.000 0.503 3051 T N 1.976 116.657 114.554 0.212 0.000 2.771 3051 T HA 0.471 4.821 4.350 0.000 0.000 0.281 3051 T C -0.266 174.583 174.700 0.248 0.000 0.982 3051 T CA -0.711 61.505 62.100 0.193 0.000 0.978 3051 T CB 1.147 70.114 68.868 0.165 0.000 0.930 3051 T HN 0.526 nan 8.240 nan 0.000 0.447 3052 S N 2.399 118.247 115.700 0.245 0.000 2.521 3052 S HA 0.773 5.243 4.470 0.000 0.000 0.295 3052 S C -1.601 173.159 174.600 0.266 0.000 1.098 3052 S CA -0.983 57.363 58.200 0.244 0.000 0.999 3052 S CB 1.184 64.477 63.200 0.155 0.000 1.034 3052 S HN 0.659 nan 8.310 nan 0.000 0.483 3053 W N 1.203 122.519 121.300 0.026 0.000 2.950 3053 W HA 0.651 5.311 4.660 0.000 0.000 0.340 3053 W C 0.154 176.678 176.519 0.010 0.000 1.139 3053 W CA -0.773 56.580 57.345 0.013 0.000 1.188 3053 W CB 1.953 31.419 29.460 0.009 0.000 1.426 3053 W HN 0.734 nan 8.180 nan 0.000 0.531 3054 R N 1.619 122.233 120.500 0.189 0.000 2.664 3054 R HA 0.905 5.245 4.340 0.000 0.000 0.286 3054 R C -0.706 175.685 176.300 0.152 0.000 0.967 3054 R CA -0.400 55.773 56.100 0.122 0.000 0.933 3054 R CB 1.587 31.911 30.300 0.041 0.000 1.146 3054 R HN 0.639 nan 8.270 nan 0.000 0.468 3055 A N 2.417 125.301 122.820 0.106 0.000 2.567 3055 A HA 0.518 4.838 4.320 0.000 0.000 0.289 3055 A C -1.584 176.029 177.584 0.048 0.000 1.177 3055 A CA -0.735 51.357 52.037 0.091 0.000 0.694 3055 A CB 1.761 20.818 19.000 0.095 0.000 1.292 3055 A HN 0.705 nan 8.150 nan 0.000 0.425 3056 E N -0.569 119.653 120.200 0.036 0.000 2.248 3056 E HA 0.550 4.900 4.350 0.000 0.000 0.267 3056 E C -2.062 174.545 176.600 0.011 0.000 0.877 3056 E CA -0.685 55.726 56.400 0.019 0.000 0.759 3056 E CB 2.439 32.149 29.700 0.016 0.000 1.182 3056 E HN 0.379 nan 8.360 nan 0.000 0.418 3057 L N 3.578 124.803 121.223 0.003 0.000 2.406 3057 L HA 0.294 4.634 4.340 0.000 0.000 0.270 3057 L C -1.096 175.771 176.870 -0.005 0.000 0.982 3057 L CA -0.113 54.725 54.840 -0.003 0.000 0.843 3057 L CB 1.083 43.138 42.059 -0.007 0.000 1.225 3057 L HN 0.498 nan 8.230 nan 0.000 0.412 3058 D N 4.394 124.791 120.400 -0.005 0.000 2.708 3058 D HA -0.197 4.443 4.640 0.000 0.000 0.236 3058 D C 1.107 177.404 176.300 -0.004 0.000 1.146 3058 D CA 1.506 55.502 54.000 -0.005 0.000 0.662 3058 D CB -1.000 39.796 40.800 -0.008 0.000 1.059 3058 D HN 1.211 nan 8.370 nan 0.000 0.428 3059 G N -0.514 108.285 108.800 -0.002 0.000 2.155 3059 G HA2 -0.374 3.586 3.960 0.000 0.000 0.257 3059 G HA3 -0.374 3.586 3.960 0.000 0.000 0.257 3059 G C 0.222 175.121 174.900 -0.002 0.000 0.983 3059 G CA 0.906 46.005 45.100 -0.001 0.000 0.676 3059 G HN 0.497 nan 8.290 nan 0.000 0.528 3060 K N 0.182 120.580 120.400 -0.003 0.000 2.292 3060 K HA 0.709 5.029 4.320 0.000 0.000 0.257 3060 K C 0.439 177.036 176.600 -0.004 0.000 0.940 3060 K CA -0.136 56.147 56.287 -0.006 0.000 0.811 3060 K CB 1.897 34.391 32.500 -0.011 0.000 1.120 3060 K HN 0.498 nan 8.250 nan 0.000 0.428 3061 A N 2.256 125.074 122.820 -0.004 0.000 2.488 3061 A HA 0.361 4.681 4.320 0.000 0.000 0.249 3061 A C 0.017 177.597 177.584 -0.007 0.000 1.083 3061 A CA -0.300 51.736 52.037 -0.000 0.000 0.768 3061 A CB -0.142 18.857 19.000 -0.001 0.000 1.017 3061 A HN 0.533 nan 8.150 nan 0.000 0.496 3062 V N 1.147 121.063 119.914 0.003 0.000 2.914 3062 V HA 0.758 4.878 4.120 0.000 0.000 0.314 3062 V C -0.497 175.607 176.094 0.016 0.000 1.084 3062 V CA -1.129 61.168 62.300 -0.005 0.000 0.963 3062 V CB 1.763 33.582 31.823 -0.007 0.000 1.025 3062 V HN 0.647 nan 8.190 nan 0.000 0.432 3063 I N 2.587 123.161 120.570 0.006 0.000 2.460 3063 I HA 0.602 4.772 4.170 0.000 0.000 0.298 3063 I C -0.377 175.775 176.117 0.058 0.000 0.989 3063 I CA -0.696 60.629 61.300 0.041 0.000 1.173 3063 I CB 1.928 39.943 38.000 0.026 0.000 1.338 3063 I HN 0.529 nan 8.210 nan 0.000 0.456 3064 V N 4.814 124.793 119.914 0.109 0.000 2.444 3064 V HA 0.399 4.519 4.120 0.000 0.000 0.294 3064 V C -0.478 175.704 176.094 0.146 0.000 1.022 3064 V CA -0.472 61.890 62.300 0.103 0.000 0.850 3064 V CB 2.014 33.881 31.823 0.073 0.000 0.992 3064 V HN 0.896 nan 8.190 nan 0.000 0.426 3065 C N 5.051 124.435 119.300 0.139 0.000 2.481 3065 C HA 0.722 5.182 4.460 0.000 0.000 0.324 3065 C C 0.576 175.667 174.990 0.170 0.000 1.170 3065 C CA -0.407 58.715 59.018 0.173 0.000 1.361 3065 C CB 1.209 29.056 27.740 0.179 0.000 1.977 3065 C HN 1.034 nan 8.230 nan 0.000 0.459 3066 S N 3.176 118.981 115.700 0.176 0.000 2.592 3066 S HA 0.386 4.856 4.470 0.000 0.000 0.271 3066 S C 0.903 175.633 174.600 0.217 0.000 1.326 3066 S CA 0.376 58.661 58.200 0.141 0.000 1.024 3066 S CB 1.329 64.577 63.200 0.079 0.000 0.921 3066 S HN 1.022 nan 8.310 nan 0.000 0.527 3067 T N -1.623 113.019 114.554 0.147 0.000 2.990 3067 T HA 0.521 4.871 4.350 0.000 0.000 0.250 3067 T C 1.194 175.932 174.700 0.063 0.000 1.041 3067 T CA 0.342 62.554 62.100 0.187 0.000 1.010 3067 T CB -0.912 68.024 68.868 0.113 0.000 1.003 3067 T HN 1.923 nan 8.240 nan 0.000 0.499 3068 G N 1.542 110.313 108.800 -0.049 0.000 2.796 3068 G HA2 -0.135 3.825 3.960 0.000 0.000 0.226 3068 G HA3 -0.135 3.825 3.960 0.000 0.000 0.226 3068 G C -0.587 174.282 174.900 -0.051 0.000 1.381 3068 G CA -0.461 44.572 45.100 -0.112 0.000 0.867 3068 G HN 0.647 nan 8.290 nan 0.000 0.552 3069 I N 2.257 122.791 120.570 -0.061 0.000 2.371 3069 I HA 0.535 4.705 4.170 0.000 0.000 0.290 3069 I C 1.063 177.167 176.117 -0.021 0.000 1.028 3069 I CA 1.205 62.483 61.300 -0.036 0.000 1.345 3069 I CB 0.652 38.623 38.000 -0.048 0.000 1.407 3069 I HN 1.946 nan 8.210 nan 0.000 0.501 3070 G N 3.876 112.672 108.800 -0.006 0.000 2.629 3070 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 3070 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 3070 G C 0.514 175.416 174.900 0.003 0.000 1.232 3070 G CA -0.486 44.613 45.100 -0.001 0.000 0.803 3070 G HN 0.891 nan 8.290 nan 0.000 0.638 3071 G N 0.371 109.170 108.800 -0.001 0.000 2.440 3071 G HA2 0.036 3.996 3.960 0.000 0.000 0.218 3071 G HA3 0.036 3.996 3.960 0.000 0.000 0.218 3071 G C 0.141 175.043 174.900 0.004 0.000 1.154 3071 G CA 2.190 47.288 45.100 -0.003 0.000 0.767 3071 G HN 0.690 nan 8.290 nan 0.000 0.552 3072 P HA -0.123 nan 4.420 nan 0.000 0.214 3072 P C 2.482 179.807 177.300 0.043 0.000 1.163 3072 P CA 2.419 65.522 63.100 0.004 0.000 0.883 3072 P CB -0.230 31.468 31.700 -0.004 0.000 0.788 3073 S N -2.095 113.643 115.700 0.062 0.000 2.387 3073 S HA -0.113 4.357 4.470 0.000 0.000 0.226 3073 S C 1.956 176.683 174.600 0.213 0.000 1.026 3073 S CA 1.724 60.025 58.200 0.167 0.000 0.972 3073 S CB -1.964 61.276 63.200 0.067 0.000 0.814 3073 S HN 0.073 nan 8.310 nan 0.000 0.477 3074 T N 3.168 117.782 114.554 0.100 0.000 2.684 3074 T HA -0.146 4.204 4.350 0.000 0.000 0.267 3074 T C 2.321 177.012 174.700 -0.015 0.000 1.036 3074 T CA 2.028 64.157 62.100 0.049 0.000 1.148 3074 T CB -0.838 68.027 68.868 -0.005 0.000 0.863 3074 T HN 0.806 nan 8.240 nan 0.000 0.436 3075 S N 1.102 116.797 115.700 -0.008 0.000 2.399 3075 S HA -0.056 4.414 4.470 0.000 0.000 0.231 3075 S C 2.059 176.653 174.600 -0.010 0.000 1.022 3075 S CA 0.886 59.082 58.200 -0.007 0.000 0.983 3075 S CB -0.744 62.545 63.200 0.148 0.000 0.803 3075 S HN 0.513 nan 8.310 nan 0.000 0.480 3076 I N 1.971 122.522 120.570 -0.031 0.000 2.233 3076 I HA -0.068 4.102 4.170 0.000 0.000 0.243 3076 I C 3.091 179.076 176.117 -0.221 0.000 1.093 3076 I CA 1.064 62.280 61.300 -0.140 0.000 1.380 3076 I CB -0.637 37.187 38.000 -0.294 0.000 1.067 3076 I HN 0.431 nan 8.210 nan 0.000 0.413 3077 A N 0.299 122.982 122.820 -0.228 0.000 1.902 3077 A HA -0.148 4.172 4.320 0.000 0.000 0.217 3077 A C 2.394 179.933 177.584 -0.074 0.000 1.181 3077 A CA 1.756 53.678 52.037 -0.192 0.000 0.623 3077 A CB -0.909 18.098 19.000 0.011 0.000 0.818 3077 A HN 0.248 nan 8.150 nan 0.000 0.443 3078 V N 0.024 119.846 119.914 -0.153 0.000 2.379 3078 V HA -0.208 3.912 4.120 0.000 0.000 0.245 3078 V C 2.591 178.587 176.094 -0.163 0.000 1.044 3078 V CA 2.305 64.392 62.300 -0.354 0.000 1.036 3078 V CB -0.709 30.706 31.823 -0.682 0.000 0.664 3078 V HN 0.735 nan 8.190 nan 0.000 0.453 3079 E N 1.051 121.192 120.200 -0.099 0.000 2.058 3079 E HA -0.257 4.093 4.350 0.000 0.000 0.194 3079 E C 2.089 178.714 176.600 0.042 0.000 0.997 3079 E CA 2.080 58.479 56.400 -0.001 0.000 0.801 3079 E CB -0.294 29.436 29.700 0.050 0.000 0.746 3079 E HN 0.673 nan 8.360 nan 0.000 0.450 3080 E N -0.270 119.942 120.200 0.021 0.000 2.107 3080 E HA -0.095 4.255 4.350 0.000 0.000 0.191 3080 E C 2.288 178.928 176.600 0.067 0.000 0.982 3080 E CA 0.890 57.312 56.400 0.036 0.000 0.809 3080 E CB -0.108 29.590 29.700 -0.002 0.000 0.756 3080 E HN 0.299 nan 8.360 nan 0.000 0.459 3081 L N 0.636 121.925 121.223 0.110 0.000 2.046 3081 L HA -0.175 4.165 4.340 0.000 0.000 0.208 3081 L C 2.589 179.580 176.870 0.200 0.000 1.077 3081 L CA 1.027 55.974 54.840 0.178 0.000 0.747 3081 L CB -0.430 41.821 42.059 0.321 0.000 0.896 3081 L HN 0.138 nan 8.230 nan 0.000 0.432 3082 A N -0.593 122.395 122.820 0.281 0.000 1.902 3082 A HA -0.257 4.063 4.320 0.000 0.000 0.217 3082 A C 2.203 179.856 177.584 0.114 0.000 1.181 3082 A CA 1.513 53.686 52.037 0.226 0.000 0.623 3082 A CB -0.489 18.640 19.000 0.214 0.000 0.818 3082 A HN 0.478 nan 8.150 nan 0.000 0.443 3083 Q N -0.732 119.122 119.800 0.091 0.000 2.181 3083 Q HA -0.095 4.245 4.340 0.000 0.000 0.205 3083 Q C 1.554 177.584 176.000 0.050 0.000 0.980 3083 Q CA 1.275 57.115 55.803 0.062 0.000 0.862 3083 Q CB -0.260 28.512 28.738 0.055 0.000 0.905 3083 Q HN 0.687 nan 8.270 nan 0.000 0.429 3084 L N -1.572 119.682 121.223 0.053 0.000 2.592 3084 L HA 0.172 4.512 4.340 0.000 0.000 0.227 3084 L C 1.127 178.011 176.870 0.022 0.000 1.127 3084 L CA 0.450 55.311 54.840 0.035 0.000 0.884 3084 L CB 0.443 42.522 42.059 0.034 0.000 1.065 3084 L HN 0.389 nan 8.230 nan 0.000 0.457 3085 G N -0.347 108.469 108.800 0.027 0.000 2.205 3085 G HA2 -0.173 3.787 3.960 0.000 0.000 0.180 3085 G HA3 -0.173 3.787 3.960 0.000 0.000 0.180 3085 G C 0.208 175.094 174.900 -0.024 0.000 1.004 3085 G CA -0.713 44.392 45.100 0.007 0.000 0.670 3085 G HN 0.041 nan 8.290 nan 0.000 0.496 3086 I N 1.154 121.697 120.570 -0.045 0.000 2.588 3086 I HA 0.339 4.509 4.170 0.000 0.000 0.283 3086 I C 1.291 177.302 176.117 -0.176 0.000 1.119 3086 I CA 0.251 61.429 61.300 -0.203 0.000 1.419 3086 I CB 1.009 38.775 38.000 -0.391 0.000 1.394 3086 I HN 0.089 nan 8.210 nan 0.000 0.562 3087 R N 2.833 123.198 120.500 -0.225 0.000 2.517 3087 R HA 0.197 4.537 4.340 0.000 0.000 0.265 3087 R C -0.258 175.992 176.300 -0.083 0.000 0.921 3087 R CA 0.186 56.246 56.100 -0.067 0.000 1.054 3087 R CB 0.595 30.882 30.300 -0.022 0.000 1.340 3087 R HN 0.542 nan 8.270 nan 0.000 0.551 3088 T N 1.198 115.575 114.554 -0.294 0.000 2.841 3088 T HA 0.591 4.941 4.350 0.000 0.000 0.285 3088 T C -1.031 173.431 174.700 -0.397 0.000 0.991 3088 T CA -0.283 61.706 62.100 -0.185 0.000 0.966 3088 T CB 1.307 70.110 68.868 -0.107 0.000 0.962 3088 T HN -0.166 nan 8.240 nan 0.000 0.438 3089 F N 2.523 122.471 119.950 -0.003 0.000 2.477 3089 F HA 0.561 5.088 4.527 0.000 0.000 0.335 3089 F C -0.280 175.517 175.800 -0.005 0.000 1.130 3089 F CA -1.050 56.948 58.000 -0.004 0.000 0.948 3089 F CB 1.399 40.393 39.000 -0.011 0.000 1.154 3089 F HN 0.226 nan 8.300 nan 0.000 0.439 3090 L N 4.282 125.586 121.223 0.134 0.000 2.318 3090 L HA 0.498 4.838 4.340 0.000 0.000 0.277 3090 L C 0.018 176.937 176.870 0.082 0.000 1.008 3090 L CA -0.676 54.212 54.840 0.080 0.000 0.846 3090 L CB 1.588 43.666 42.059 0.031 0.000 1.220 3090 L HN 0.588 nan 8.230 nan 0.000 0.423 3091 R N 3.182 123.725 120.500 0.073 0.000 2.389 3091 R HA 0.434 4.774 4.340 0.000 0.000 0.295 3091 R C -0.862 175.459 176.300 0.035 0.000 1.075 3091 R CA -0.439 55.694 56.100 0.055 0.000 1.005 3091 R CB 0.979 31.303 30.300 0.040 0.000 0.987 3091 R HN 0.499 nan 8.270 nan 0.000 0.452 3092 I N 4.090 124.679 120.570 0.031 0.000 2.410 3092 I HA 0.547 4.717 4.170 0.000 0.000 0.286 3092 I C -0.663 175.466 176.117 0.019 0.000 1.009 3092 I CA -0.206 61.106 61.300 0.021 0.000 1.111 3092 I CB 1.617 39.626 38.000 0.015 0.000 1.262 3092 I HN 0.726 nan 8.210 nan 0.000 0.443 3093 G N 4.200 113.011 108.800 0.019 0.000 2.714 3093 G HA2 0.719 4.679 3.960 0.000 0.000 0.292 3093 G HA3 0.719 4.679 3.960 0.000 0.000 0.292 3093 G C -1.075 173.837 174.900 0.019 0.000 1.308 3093 G CA -0.507 44.603 45.100 0.018 0.000 0.964 3093 G HN 0.628 nan 8.290 nan 0.000 0.484 3094 T N -2.500 112.066 114.554 0.021 0.000 2.888 3094 T HA 0.732 5.082 4.350 0.000 0.000 0.284 3094 T C -0.358 174.361 174.700 0.032 0.000 1.017 3094 T CA -0.724 61.390 62.100 0.024 0.000 1.022 3094 T CB 2.034 70.915 68.868 0.021 0.000 1.013 3094 T HN 0.738 nan 8.240 nan 0.000 0.465 3095 T N 0.226 114.798 114.554 0.031 0.000 2.889 3095 T HA 0.672 5.022 4.350 0.000 0.000 0.315 3095 T C 0.416 175.133 174.700 0.028 0.000 1.291 3095 T CA -0.118 62.002 62.100 0.033 0.000 1.028 3095 T CB 1.278 70.160 68.868 0.023 0.000 1.235 3095 T HN 1.057 nan 8.240 nan 0.000 0.491 3096 G N 0.977 109.795 108.800 0.030 0.000 2.510 3096 G HA2 0.753 4.713 3.960 0.000 0.000 0.280 3096 G HA3 0.753 4.713 3.960 0.000 0.000 0.280 3096 G C -0.486 174.418 174.900 0.006 0.000 1.386 3096 G CA -0.099 45.013 45.100 0.020 0.000 1.047 3096 G HN 1.138 nan 8.290 nan 0.000 0.527 3097 A N -1.465 121.354 122.820 -0.001 0.000 2.572 3097 A HA 0.580 4.900 4.320 0.000 0.000 0.295 3097 A C 0.114 177.687 177.584 -0.018 0.000 1.072 3097 A CA -0.296 51.722 52.037 -0.031 0.000 0.691 3097 A CB 1.176 20.142 19.000 -0.057 0.000 1.291 3097 A HN 1.246 nan 8.150 nan 0.000 0.404 3098 I N -2.412 118.130 120.570 -0.047 0.000 4.082 3098 I HA 0.300 4.470 4.170 0.000 0.000 0.337 3098 I C -0.321 175.784 176.117 -0.020 0.000 1.352 3098 I CA -0.113 61.174 61.300 -0.022 0.000 1.097 3098 I CB 0.416 38.382 38.000 -0.056 0.000 1.048 3098 I HN 0.328 nan 8.210 nan 0.000 0.393 3099 Q N 2.911 122.686 119.800 -0.042 0.000 2.271 3099 Q HA 0.365 4.705 4.340 0.000 0.000 0.258 3099 Q C -1.799 174.189 176.000 -0.020 0.000 0.936 3099 Q CA -2.124 53.663 55.803 -0.027 0.000 0.909 3099 Q CB 1.838 30.546 28.738 -0.050 0.000 1.253 3099 Q HN 0.052 nan 8.270 nan 0.000 0.440 3100 P HA -0.163 nan 4.420 nan 0.000 0.219 3100 P C 0.549 177.805 177.300 -0.073 0.000 1.146 3100 P CA 1.433 64.512 63.100 -0.036 0.000 0.808 3100 P CB 0.340 32.017 31.700 -0.038 0.000 0.779 3101 H N -1.268 117.779 119.070 -0.038 0.000 2.548 3101 H HA 0.235 4.791 4.556 0.000 0.000 0.265 3101 H C 0.847 176.145 175.328 -0.050 0.000 0.969 3101 H CA -0.046 55.989 56.048 -0.022 0.000 1.155 3101 H CB -0.338 29.426 29.762 0.004 0.000 1.394 3101 H HN 0.091 nan 8.280 nan 0.000 0.570 3102 I N 2.167 122.715 120.570 -0.037 0.000 2.301 3102 I HA 0.055 4.225 4.170 0.000 0.000 0.292 3102 I C -0.271 175.822 176.117 -0.040 0.000 1.046 3102 I CA -0.490 60.725 61.300 -0.141 0.000 1.282 3102 I CB 0.583 38.401 38.000 -0.303 0.000 1.409 3102 I HN 0.222 nan 8.210 nan 0.000 0.484 3103 N N 5.291 124.004 118.700 0.022 0.000 2.495 3103 N HA 0.296 5.036 4.740 0.000 0.000 0.280 3103 N C -0.310 175.208 175.510 0.013 0.000 1.168 3103 N CA -0.582 52.479 53.050 0.018 0.000 0.978 3103 N CB 1.671 40.177 38.487 0.032 0.000 1.191 3103 N HN 0.152 nan 8.380 nan 0.000 0.497 3104 V N 0.636 120.550 119.914 0.001 0.000 2.694 3104 V HA 0.203 4.323 4.120 0.000 0.000 0.306 3104 V C 1.562 177.648 176.094 -0.013 0.000 1.054 3104 V CA 1.425 63.723 62.300 -0.004 0.000 1.161 3104 V CB 0.167 31.985 31.823 -0.007 0.000 0.916 3104 V HN 1.058 nan 8.190 nan 0.000 0.490 3105 G N 3.555 112.341 108.800 -0.023 0.000 2.234 3105 G HA2 -0.190 3.770 3.960 0.000 0.000 0.235 3105 G HA3 -0.190 3.770 3.960 0.000 0.000 0.235 3105 G C -0.046 174.832 174.900 -0.036 0.000 0.997 3105 G CA 0.064 45.127 45.100 -0.062 0.000 0.623 3105 G HN 0.682 nan 8.290 nan 0.000 0.514 3106 D N 0.214 120.628 120.400 0.023 0.000 2.362 3106 D HA 0.517 5.157 4.640 0.000 0.000 0.242 3106 D C 0.377 176.724 176.300 0.079 0.000 1.132 3106 D CA 0.038 54.088 54.000 0.083 0.000 0.907 3106 D CB 1.799 42.717 40.800 0.196 0.000 1.195 3106 D HN 0.205 nan 8.370 nan 0.000 0.429 3107 V N 2.178 122.148 119.914 0.093 0.000 2.459 3107 V HA 0.349 4.470 4.120 0.000 0.000 0.295 3107 V C -0.095 176.059 176.094 0.100 0.000 1.029 3107 V CA -0.748 61.596 62.300 0.074 0.000 0.874 3107 V CB 1.410 33.265 31.823 0.052 0.000 0.985 3107 V HN 0.285 nan 8.190 nan 0.000 0.438 3108 L N 5.334 126.602 121.223 0.075 0.000 2.307 3108 L HA 0.656 4.996 4.340 0.000 0.000 0.284 3108 L C -0.628 176.265 176.870 0.040 0.000 1.023 3108 L CA -0.784 54.099 54.840 0.072 0.000 0.810 3108 L CB 1.820 43.905 42.059 0.043 0.000 1.231 3108 L HN 0.303 nan 8.230 nan 0.000 0.423 3109 V N 1.785 121.720 119.914 0.035 0.000 2.417 3109 V HA 0.334 4.454 4.120 0.000 0.000 0.291 3109 V C 0.188 176.287 176.094 0.009 0.000 1.024 3109 V CA -0.383 61.925 62.300 0.013 0.000 0.861 3109 V CB 1.902 33.724 31.823 -0.001 0.000 0.985 3109 V HN 0.744 nan 8.190 nan 0.000 0.436 3110 T N 3.295 117.850 114.554 0.002 0.000 2.744 3110 T HA 0.221 4.571 4.350 0.000 0.000 0.291 3110 T C 1.265 175.964 174.700 -0.001 0.000 0.957 3110 T CA 0.088 62.185 62.100 -0.004 0.000 1.002 3110 T CB 1.223 70.085 68.868 -0.010 0.000 0.919 3110 T HN 0.958 nan 8.240 nan 0.000 0.468 3111 T N 0.750 115.304 114.554 0.001 0.000 2.978 3111 T HA 0.475 4.825 4.350 0.000 0.000 0.262 3111 T C 0.738 175.442 174.700 0.006 0.000 1.063 3111 T CA 0.264 62.371 62.100 0.011 0.000 1.140 3111 T CB 0.163 69.042 68.868 0.018 0.000 0.886 3111 T HN 0.764 nan 8.240 nan 0.000 0.470 3112 A N -0.084 122.730 122.820 -0.009 0.000 2.597 3112 A HA 0.653 4.973 4.320 0.000 0.000 0.292 3112 A C -1.073 176.488 177.584 -0.038 0.000 1.057 3112 A CA -0.841 51.186 52.037 -0.017 0.000 0.674 3112 A CB 1.097 20.084 19.000 -0.021 0.000 1.278 3112 A HN 0.172 nan 8.150 nan 0.000 0.416 3113 S N -0.183 115.492 115.700 -0.042 0.000 2.513 3113 S HA 0.593 5.063 4.470 0.000 0.000 0.299 3113 S C -0.310 174.233 174.600 -0.094 0.000 1.087 3113 S CA -0.542 57.614 58.200 -0.072 0.000 1.012 3113 S CB 1.675 64.844 63.200 -0.053 0.000 1.044 3113 S HN 0.927 nan 8.310 nan 0.000 0.485 3114 V N 3.474 123.280 119.914 -0.179 0.000 2.521 3114 V HA 0.162 4.283 4.120 0.000 0.000 0.286 3114 V C 0.634 176.637 176.094 -0.151 0.000 1.034 3114 V CA 0.083 62.238 62.300 -0.241 0.000 1.045 3114 V CB -0.056 31.423 31.823 -0.573 0.000 0.974 3114 V HN 0.700 nan 8.190 nan 0.000 0.480 3115 R N 5.299 125.762 120.500 -0.060 0.000 2.891 3115 R HA 0.324 4.664 4.340 0.000 0.000 0.248 3115 R C 0.052 176.383 176.300 0.053 0.000 1.439 3115 R CA -0.124 55.983 56.100 0.011 0.000 1.288 3115 R CB 0.019 30.352 30.300 0.054 0.000 1.212 3115 R HN 0.669 nan 8.270 nan 0.000 0.605 3116 L N 1.927 123.183 121.223 0.054 0.000 2.912 3116 L HA 0.136 4.476 4.340 0.000 0.000 0.240 3116 L C 0.272 177.227 176.870 0.142 0.000 1.262 3116 L CA -0.257 54.682 54.840 0.165 0.000 1.058 3116 L CB -0.673 41.524 42.059 0.229 0.000 1.383 3116 L HN 0.491 nan 8.230 nan 0.000 0.512 3117 D N -1.320 119.139 120.400 0.098 0.000 2.621 3117 D HA 0.331 4.971 4.640 0.000 0.000 0.255 3117 D C 0.740 177.091 176.300 0.086 0.000 1.122 3117 D CA -0.321 53.724 54.000 0.074 0.000 1.096 3117 D CB 1.811 42.637 40.800 0.043 0.000 1.282 3117 D HN -0.075 nan 8.370 nan 0.000 0.619 3118 G N -1.200 107.634 108.800 0.057 0.000 2.768 3118 G HA2 0.243 4.203 3.960 0.000 0.000 0.201 3118 G HA3 0.243 4.203 3.960 0.000 0.000 0.201 3118 G C 1.288 176.190 174.900 0.003 0.000 1.089 3118 G CA 0.576 45.713 45.100 0.061 0.000 0.787 3118 G HN 0.617 nan 8.290 nan 0.000 0.547 3119 A N 1.757 124.524 122.820 -0.089 0.000 2.019 3119 A HA 0.005 4.325 4.320 0.000 0.000 0.219 3119 A C 2.656 180.305 177.584 0.109 0.000 1.164 3119 A CA 2.370 54.293 52.037 -0.190 0.000 0.644 3119 A CB -0.642 18.305 19.000 -0.088 0.000 0.805 3119 A HN 0.733 nan 8.150 nan 0.000 0.449 3120 S N 0.243 116.035 115.700 0.152 0.000 2.383 3120 S HA -0.125 4.345 4.470 0.000 0.000 0.229 3120 S C 1.743 176.503 174.600 0.267 0.000 1.030 3120 S CA 1.470 59.807 58.200 0.227 0.000 1.002 3120 S CB -0.757 62.523 63.200 0.134 0.000 0.829 3120 S HN 0.461 nan 8.310 nan 0.000 0.467 3121 L N 0.814 122.169 121.223 0.220 0.000 2.362 3121 L HA -0.025 4.315 4.340 0.000 0.000 0.219 3121 L C 2.274 179.254 176.870 0.184 0.000 1.134 3121 L CA 1.110 56.070 54.840 0.199 0.000 0.807 3121 L CB -0.673 41.501 42.059 0.191 0.000 0.927 3121 L HN 0.520 nan 8.230 nan 0.000 0.447 3122 H N -1.932 117.096 119.070 -0.069 0.000 2.547 3122 H HA 0.016 4.572 4.556 0.000 0.000 0.266 3122 H C 1.222 176.181 175.328 -0.614 0.000 0.988 3122 H CA 0.458 56.313 56.048 -0.321 0.000 1.147 3122 H CB 0.408 29.921 29.762 -0.414 0.000 1.365 3122 H HN 0.350 nan 8.280 nan 0.000 0.589 3123 F N -0.291 119.690 119.950 0.052 0.000 2.699 3123 F HA 0.433 4.960 4.527 0.000 0.000 0.295 3123 F C 0.829 176.549 175.800 -0.132 0.000 1.052 3123 F CA -0.029 57.943 58.000 -0.047 0.000 1.239 3123 F CB 1.071 40.031 39.000 -0.067 0.000 1.018 3123 F HN -0.033 nan 8.300 nan 0.000 0.627 3124 A N 0.442 123.297 122.820 0.059 0.000 2.589 3124 A HA 0.615 4.935 4.320 0.000 0.000 0.296 3124 A C -2.811 174.801 177.584 0.046 0.000 1.062 3124 A CA -1.383 50.614 52.037 -0.067 0.000 0.686 3124 A CB 0.686 19.475 19.000 -0.352 0.000 1.282 3124 A HN -0.172 nan 8.150 nan 0.000 0.404 3125 P HA 0.138 nan 4.420 nan 0.000 0.272 3125 P C 0.818 178.202 177.300 0.141 0.000 1.240 3125 P CA -0.248 62.905 63.100 0.088 0.000 0.791 3125 P CB 0.495 32.239 31.700 0.073 0.000 0.978 3126 M N 1.310 120.980 119.600 0.116 0.000 2.202 3126 M HA -0.189 4.291 4.480 0.000 0.000 0.262 3126 M C 1.837 178.213 176.300 0.126 0.000 1.063 3126 M CA 1.711 57.082 55.300 0.119 0.000 1.097 3126 M CB -1.188 31.468 32.600 0.092 0.000 1.382 3126 M HN 0.434 nan 8.290 nan 0.000 0.413 3127 E N -1.053 119.220 120.200 0.122 0.000 2.265 3127 E HA -0.199 4.151 4.350 0.000 0.000 0.196 3127 E C 0.402 177.077 176.600 0.124 0.000 0.996 3127 E CA 0.428 56.891 56.400 0.104 0.000 0.832 3127 E CB -0.951 28.802 29.700 0.088 0.000 0.756 3127 E HN 0.482 nan 8.360 nan 0.000 0.491 3128 F N 4.132 124.103 119.950 0.036 0.000 2.495 3128 F HA 0.178 4.705 4.527 0.000 0.000 0.365 3128 F C -1.967 173.851 175.800 0.031 0.000 1.090 3128 F CA -2.445 55.577 58.000 0.035 0.000 1.235 3128 F CB 0.680 39.707 39.000 0.045 0.000 1.119 3128 F HN -0.130 nan 8.300 nan 0.000 0.562 3129 P HA 0.164 nan 4.420 nan 0.000 0.281 3129 P C -1.285 176.011 177.300 -0.007 0.000 1.252 3129 P CA -0.413 62.584 63.100 -0.172 0.000 0.778 3129 P CB 1.257 32.794 31.700 -0.273 0.000 0.895 3130 A N 4.107 126.967 122.820 0.066 0.000 2.981 3130 A HA 0.264 4.584 4.320 0.000 0.000 0.280 3130 A C 0.219 177.823 177.584 0.034 0.000 1.743 3130 A CA -0.244 51.845 52.037 0.086 0.000 1.430 3130 A CB -0.930 18.104 19.000 0.057 0.000 1.085 3130 A HN 0.469 nan 8.150 nan 0.000 0.597 3131 V N 2.060 121.996 119.914 0.035 0.000 2.547 3131 V HA 0.715 4.835 4.120 0.000 0.000 0.299 3131 V C 0.585 176.704 176.094 0.042 0.000 1.040 3131 V CA -0.211 62.097 62.300 0.014 0.000 0.913 3131 V CB 1.508 33.313 31.823 -0.029 0.000 0.992 3131 V HN 0.944 nan 8.190 nan 0.000 0.449 3132 A N 4.175 127.017 122.820 0.038 0.000 2.332 3132 A HA 0.428 4.749 4.320 0.000 0.000 0.258 3132 A C 0.009 177.635 177.584 0.071 0.000 1.087 3132 A CA -0.286 51.779 52.037 0.046 0.000 0.802 3132 A CB 0.240 19.258 19.000 0.030 0.000 1.042 3132 A HN 1.011 nan 8.150 nan 0.000 0.489 3133 D N 0.037 120.482 120.400 0.075 0.000 2.455 3133 D HA 0.086 4.726 4.640 0.000 0.000 0.241 3133 D C 0.687 177.055 176.300 0.114 0.000 1.138 3133 D CA 0.099 54.159 54.000 0.099 0.000 0.877 3133 D CB 0.144 40.995 40.800 0.084 0.000 1.187 3133 D HN 0.387 nan 8.370 nan 0.000 0.451 3134 F N 4.132 124.090 119.950 0.014 0.000 2.134 3134 F HA -0.108 4.419 4.527 0.000 0.000 0.299 3134 F C 2.031 177.836 175.800 0.009 0.000 1.097 3134 F CA 1.745 59.750 58.000 0.008 0.000 1.264 3134 F CB -0.364 38.639 39.000 0.005 0.000 1.001 3134 F HN 0.486 nan 8.300 nan 0.000 0.479 3135 A N -0.379 122.442 122.820 0.001 0.000 1.908 3135 A HA -0.223 4.097 4.320 0.000 0.000 0.218 3135 A C 2.358 179.861 177.584 -0.135 0.000 1.181 3135 A CA 1.862 53.842 52.037 -0.094 0.000 0.627 3135 A CB -1.680 17.339 19.000 0.031 0.000 0.818 3135 A HN 0.583 nan 8.150 nan 0.000 0.445 3136 C N -1.219 118.039 119.300 -0.070 0.000 2.432 3136 C HA -0.077 4.383 4.460 0.000 0.000 0.277 3136 C C 3.046 177.979 174.990 -0.094 0.000 1.249 3136 C CA 1.512 60.496 59.018 -0.056 0.000 1.725 3136 C CB -1.560 26.176 27.740 -0.006 0.000 2.028 3136 C HN 0.646 nan 8.230 nan 0.000 0.477 3137 T N 0.642 115.125 114.554 -0.119 0.000 2.746 3137 T HA -0.168 4.182 4.350 0.000 0.000 0.267 3137 T C 1.798 176.374 174.700 -0.206 0.000 1.039 3137 T CA 2.176 64.198 62.100 -0.132 0.000 1.142 3137 T CB -0.555 68.251 68.868 -0.103 0.000 0.866 3137 T HN 0.598 nan 8.240 nan 0.000 0.444 3138 T N 2.034 116.364 114.554 -0.372 0.000 2.684 3138 T HA -0.082 4.269 4.350 0.000 0.000 0.267 3138 T C 2.391 176.972 174.700 -0.198 0.000 1.036 3138 T CA 1.283 63.160 62.100 -0.372 0.000 1.148 3138 T CB -0.591 67.927 68.868 -0.583 0.000 0.863 3138 T HN 0.448 nan 8.240 nan 0.000 0.436 3139 A N 0.901 123.627 122.820 -0.158 0.000 1.933 3139 A HA 0.018 4.338 4.320 0.000 0.000 0.218 3139 A C 2.301 179.842 177.584 -0.072 0.000 1.175 3139 A CA 1.197 53.177 52.037 -0.095 0.000 0.628 3139 A CB -0.769 18.188 19.000 -0.072 0.000 0.814 3139 A HN 0.479 nan 8.150 nan 0.000 0.444 3140 L N -0.879 120.301 121.223 -0.072 0.000 2.072 3140 L HA -0.122 4.218 4.340 0.000 0.000 0.205 3140 L C 2.527 179.368 176.870 -0.048 0.000 1.079 3140 L CA 0.900 55.711 54.840 -0.049 0.000 0.752 3140 L CB -0.494 41.542 42.059 -0.038 0.000 0.906 3140 L HN 0.231 nan 8.230 nan 0.000 0.436 3141 V N -0.423 119.452 119.914 -0.065 0.000 2.295 3141 V HA -0.224 3.896 4.120 0.000 0.000 0.246 3141 V C 2.549 178.613 176.094 -0.051 0.000 1.049 3141 V CA 1.553 63.819 62.300 -0.057 0.000 1.024 3141 V CB -0.437 31.344 31.823 -0.070 0.000 0.648 3141 V HN 0.414 nan 8.190 nan 0.000 0.447 3142 E N 0.440 120.604 120.200 -0.060 0.000 2.077 3142 E HA -0.167 4.183 4.350 0.000 0.000 0.193 3142 E C 2.333 178.912 176.600 -0.036 0.000 0.989 3142 E CA 1.519 57.890 56.400 -0.047 0.000 0.800 3142 E CB -0.560 29.108 29.700 -0.053 0.000 0.746 3142 E HN 0.574 nan 8.360 nan 0.000 0.452 3143 A N 1.205 124.002 122.820 -0.037 0.000 2.015 3143 A HA -0.006 4.314 4.320 0.000 0.000 0.219 3143 A C 2.347 179.918 177.584 -0.021 0.000 1.163 3143 A CA 1.710 53.729 52.037 -0.029 0.000 0.646 3143 A CB -0.343 18.639 19.000 -0.030 0.000 0.806 3143 A HN 0.249 nan 8.150 nan 0.000 0.448 3144 A N -0.289 122.520 122.820 -0.019 0.000 1.929 3144 A HA -0.049 4.271 4.320 0.000 0.000 0.216 3144 A C 2.096 179.674 177.584 -0.010 0.000 1.176 3144 A CA 1.449 53.481 52.037 -0.008 0.000 0.628 3144 A CB -0.298 18.696 19.000 -0.009 0.000 0.816 3144 A HN 0.475 nan 8.150 nan 0.000 0.444 3145 K N -0.365 120.023 120.400 -0.020 0.000 2.026 3145 K HA -0.117 4.203 4.320 0.000 0.000 0.208 3145 K C 2.390 178.982 176.600 -0.014 0.000 1.048 3145 K CA 1.335 57.611 56.287 -0.019 0.000 0.929 3145 K CB -0.298 32.189 32.500 -0.023 0.000 0.713 3145 K HN 0.430 nan 8.250 nan 0.000 0.439 3146 S N 1.547 117.237 115.700 -0.016 0.000 2.392 3146 S HA -0.159 4.311 4.470 0.000 0.000 0.232 3146 S C 1.788 176.380 174.600 -0.014 0.000 1.041 3146 S CA 1.641 59.831 58.200 -0.016 0.000 1.026 3146 S CB -0.229 62.958 63.200 -0.021 0.000 0.845 3146 S HN 0.422 nan 8.310 nan 0.000 0.465 3147 I N -2.805 117.758 120.570 -0.011 0.000 3.928 3147 I HA 0.514 4.684 4.170 0.000 0.000 0.335 3147 I C 1.122 177.252 176.117 0.022 0.000 1.325 3147 I CA 0.371 61.667 61.300 -0.007 0.000 1.107 3147 I CB -0.060 37.923 38.000 -0.030 0.000 1.014 3147 I HN 0.290 nan 8.210 nan 0.000 0.400 3148 G N 1.637 110.447 108.800 0.017 0.000 2.153 3148 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 3148 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 3148 G C 0.459 175.380 174.900 0.034 0.000 0.994 3148 G CA 0.125 45.237 45.100 0.020 0.000 0.698 3148 G HN 0.981 nan 8.290 nan 0.000 0.521 3149 A N 0.230 123.079 122.820 0.049 0.000 2.445 3149 A HA 0.667 4.987 4.320 0.000 0.000 0.242 3149 A C 1.090 178.671 177.584 -0.004 0.000 1.075 3149 A CA 1.015 53.084 52.037 0.052 0.000 0.777 3149 A CB 0.243 19.295 19.000 0.086 0.000 1.013 3149 A HN 1.824 nan 8.150 nan 0.000 0.493 3150 T N 0.462 115.002 114.554 -0.022 0.000 2.727 3150 T HA 0.503 4.853 4.350 0.000 0.000 0.295 3150 T C -0.022 174.609 174.700 -0.115 0.000 0.915 3150 T CA -0.224 61.831 62.100 -0.076 0.000 1.066 3150 T CB -0.012 68.821 68.868 -0.058 0.000 0.891 3150 T HN 0.495 nan 8.240 nan 0.000 0.516 3151 T N 4.581 119.022 114.554 -0.189 0.000 2.797 3151 T HA 0.391 4.741 4.350 0.000 0.000 0.279 3151 T C -0.506 174.003 174.700 -0.318 0.000 0.991 3151 T CA -0.738 61.270 62.100 -0.153 0.000 0.979 3151 T CB 0.688 69.511 68.868 -0.076 0.000 0.943 3151 T HN 0.684 nan 8.240 nan 0.000 0.444 3152 H N 1.244 120.311 119.070 -0.004 0.000 2.489 3152 H HA 0.561 5.118 4.556 0.000 0.000 0.343 3152 H C -0.873 174.449 175.328 -0.010 0.000 1.086 3152 H CA -0.565 55.479 56.048 -0.006 0.000 1.198 3152 H CB 1.835 31.595 29.762 -0.004 0.000 1.490 3152 H HN 0.275 nan 8.280 nan 0.000 0.504 3153 V N 2.234 122.201 119.914 0.089 0.000 2.487 3153 V HA 0.706 4.826 4.120 0.000 0.000 0.298 3153 V C 0.532 176.651 176.094 0.042 0.000 1.028 3153 V CA -0.271 62.055 62.300 0.044 0.000 0.860 3153 V CB 1.393 33.225 31.823 0.015 0.000 0.991 3153 V HN 1.114 nan 8.190 nan 0.000 0.427 3154 G N 3.123 111.938 108.800 0.025 0.000 2.404 3154 G HA2 0.351 4.311 3.960 0.000 0.000 0.253 3154 G HA3 0.351 4.311 3.960 0.000 0.000 0.253 3154 G C -1.500 173.393 174.900 -0.011 0.000 1.253 3154 G CA -0.384 44.722 45.100 0.011 0.000 0.917 3154 G HN 0.538 nan 8.290 nan 0.000 0.480 3155 V N 0.982 120.880 119.914 -0.027 0.000 2.509 3155 V HA 0.645 4.765 4.120 0.000 0.000 0.284 3155 V C 0.276 176.314 176.094 -0.093 0.000 1.047 3155 V CA -0.082 62.184 62.300 -0.057 0.000 0.952 3155 V CB 1.306 33.094 31.823 -0.058 0.000 0.988 3155 V HN 0.779 nan 8.190 nan 0.000 0.469 3156 T N 3.772 118.260 114.554 -0.110 0.000 2.856 3156 T HA 0.661 5.011 4.350 0.000 0.000 0.283 3156 T C -0.055 174.517 174.700 -0.212 0.000 1.008 3156 T CA -0.299 61.716 62.100 -0.142 0.000 0.997 3156 T CB 1.651 70.468 68.868 -0.085 0.000 0.992 3156 T HN 0.892 nan 8.240 nan 0.000 0.454 3157 A N 2.144 124.781 122.820 -0.306 0.000 2.276 3157 A HA 0.631 4.951 4.320 0.000 0.000 0.300 3157 A C 0.312 177.823 177.584 -0.121 0.000 1.235 3157 A CA -0.489 51.324 52.037 -0.373 0.000 0.867 3157 A CB 0.465 19.037 19.000 -0.713 0.000 1.137 3157 A HN 0.635 nan 8.150 nan 0.000 0.527 3158 S N 2.091 117.736 115.700 -0.093 0.000 2.520 3158 S HA 0.525 4.995 4.470 0.000 0.000 0.324 3158 S C -0.158 174.446 174.600 0.007 0.000 1.069 3158 S CA -0.330 57.858 58.200 -0.020 0.000 1.121 3158 S CB 0.368 63.551 63.200 -0.029 0.000 0.971 3158 S HN 0.980 nan 8.310 nan 0.000 0.463 3159 S N 3.193 118.902 115.700 0.015 0.000 2.509 3159 S HA 0.380 4.850 4.470 0.000 0.000 0.297 3159 S C 0.357 174.937 174.600 -0.034 0.000 1.118 3159 S CA -0.610 57.577 58.200 -0.023 0.000 1.074 3159 S CB 1.195 64.321 63.200 -0.124 0.000 1.038 3159 S HN 0.708 nan 8.310 nan 0.000 0.498 3160 D N 1.921 122.307 120.400 -0.024 0.000 2.363 3160 D HA 0.123 4.763 4.640 0.000 0.000 0.226 3160 D C 0.589 176.872 176.300 -0.028 0.000 1.020 3160 D CA 0.729 54.723 54.000 -0.009 0.000 0.892 3160 D CB 0.217 41.032 40.800 0.024 0.000 0.900 3160 D HN 0.715 nan 8.370 nan 0.000 0.531 3161 T N -4.057 110.445 114.554 -0.087 0.000 2.903 3161 T HA 0.282 4.632 4.350 0.000 0.000 0.299 3161 T C 0.443 175.076 174.700 -0.112 0.000 1.093 3161 T CA -0.863 61.197 62.100 -0.067 0.000 1.002 3161 T CB 1.134 69.951 68.868 -0.086 0.000 1.127 3161 T HN -0.131 nan 8.240 nan 0.000 0.488 3162 F N 0.251 120.061 119.950 -0.232 0.000 2.335 3162 F HA 0.192 4.719 4.527 0.000 0.000 0.296 3162 F C 0.972 176.428 175.800 -0.573 0.000 1.091 3162 F CA 0.769 58.514 58.000 -0.425 0.000 1.399 3162 F CB -0.003 38.688 39.000 -0.515 0.000 1.067 3162 F HN 0.698 nan 8.300 nan 0.000 0.520 3163 Y N 0.553 120.807 120.300 -0.077 0.000 2.414 3163 Y HA 0.138 4.688 4.550 0.000 0.000 0.248 3163 Y C -0.507 175.218 175.900 -0.292 0.000 1.054 3163 Y CA 0.333 58.344 58.100 -0.149 0.000 1.156 3163 Y CB -1.824 36.633 38.460 -0.006 0.000 1.051 3163 Y HN -0.243 nan 8.280 nan 0.000 0.485 3164 P HA -0.093 nan 4.420 nan 0.000 0.218 3164 P C 1.426 178.439 177.300 -0.477 0.000 1.149 3164 P CA 2.150 65.110 63.100 -0.233 0.000 0.817 3164 P CB -0.191 31.437 31.700 -0.120 0.000 0.785 3165 G N 0.085 108.475 108.800 -0.683 0.000 2.509 3165 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 3165 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 3165 G C 1.353 175.788 174.900 -0.775 0.000 1.124 3165 G CA 0.259 44.652 45.100 -1.179 0.000 0.776 3165 G HN 0.377 nan 8.290 nan 0.000 0.547 3166 Q N -0.463 118.885 119.800 -0.753 0.000 2.204 3166 Q HA 0.207 4.547 4.340 0.000 0.000 0.209 3166 Q C 0.005 175.676 176.000 -0.548 0.000 0.861 3166 Q CA -0.267 54.870 55.803 -1.110 0.000 0.971 3166 Q CB 0.443 28.405 28.738 -1.293 0.000 1.095 3166 Q HN 0.574 nan 8.270 nan 0.000 0.486 3167 E N 1.767 121.767 120.200 -0.334 0.000 2.269 3167 E HA -0.229 4.121 4.350 0.000 0.000 0.223 3167 E C -0.924 175.505 176.600 -0.286 0.000 1.244 3167 E CA 0.147 56.406 56.400 -0.236 0.000 0.713 3167 E CB -0.306 29.405 29.700 0.019 0.000 1.178 3167 E HN 0.345 nan 8.360 nan 0.000 0.370 3168 R N 0.138 120.448 120.500 -0.317 0.000 2.297 3168 R HA 0.210 4.550 4.340 0.000 0.000 0.308 3168 R C 0.236 176.400 176.300 -0.227 0.000 1.029 3168 R CA -0.173 55.833 56.100 -0.156 0.000 0.929 3168 R CB 0.520 30.795 30.300 -0.042 0.000 1.046 3168 R HN 0.218 nan 8.270 nan 0.000 0.461 3169 Y N 0.023 120.355 120.300 0.054 0.000 2.442 3169 Y HA -0.012 4.538 4.550 0.000 0.000 0.250 3169 Y C 0.722 176.646 175.900 0.040 0.000 1.113 3169 Y CA -0.323 57.802 58.100 0.042 0.000 1.273 3169 Y CB 0.531 39.006 38.460 0.026 0.000 1.138 3169 Y HN 0.547 nan 8.280 nan 0.000 0.522 3170 D N 1.457 121.972 120.400 0.190 0.000 2.671 3170 D HA 0.046 4.686 4.640 0.000 0.000 0.228 3170 D C 0.132 176.485 176.300 0.090 0.000 1.102 3170 D CA 0.266 54.347 54.000 0.135 0.000 1.044 3170 D CB -0.523 40.361 40.800 0.141 0.000 1.113 3170 D HN 0.235 nan 8.370 nan 0.000 0.480 3171 T N -3.707 110.870 114.554 0.038 0.000 2.838 3171 T HA 0.230 4.580 4.350 0.000 0.000 0.292 3171 T C 0.801 175.496 174.700 -0.008 0.000 1.113 3171 T CA -0.989 61.080 62.100 -0.051 0.000 1.008 3171 T CB 1.038 69.856 68.868 -0.084 0.000 1.259 3171 T HN 0.083 nan 8.240 nan 0.000 0.520 3172 Y N 1.736 121.962 120.300 -0.123 0.000 2.069 3172 Y HA -0.228 4.322 4.550 0.000 0.000 0.278 3172 Y C 2.772 178.650 175.900 -0.037 0.000 1.175 3172 Y CA 3.018 61.073 58.100 -0.075 0.000 1.134 3172 Y CB -0.343 38.066 38.460 -0.086 0.000 0.965 3172 Y HN 0.778 nan 8.280 nan 0.000 0.498 3173 S N -1.116 114.507 115.700 -0.128 0.000 2.446 3173 S HA 0.139 4.609 4.470 0.000 0.000 0.225 3173 S C 1.880 176.426 174.600 -0.090 0.000 1.016 3173 S CA 0.682 58.776 58.200 -0.177 0.000 0.943 3173 S CB -0.388 62.800 63.200 -0.019 0.000 0.786 3173 S HN 1.037 nan 8.310 nan 0.000 0.508 3174 G N 1.519 110.308 108.800 -0.019 0.000 2.168 3174 G HA2 -0.345 3.615 3.960 0.000 0.000 0.263 3174 G HA3 -0.345 3.615 3.960 0.000 0.000 0.263 3174 G C 0.103 175.098 174.900 0.158 0.000 0.977 3174 G CA 0.513 45.659 45.100 0.076 0.000 0.659 3174 G HN 0.835 nan 8.290 nan 0.000 0.533 3175 R N -0.316 120.233 120.500 0.081 0.000 2.428 3175 R HA 0.640 4.980 4.340 0.000 0.000 0.294 3175 R C -0.765 175.557 176.300 0.037 0.000 1.000 3175 R CA -0.523 55.634 56.100 0.096 0.000 0.960 3175 R CB 1.375 31.710 30.300 0.057 0.000 1.076 3175 R HN 0.101 nan 8.270 nan 0.000 0.475 3176 V N 4.987 124.938 119.914 0.063 0.000 2.531 3176 V HA 0.207 4.327 4.120 0.000 0.000 0.301 3176 V C -0.119 176.033 176.094 0.096 0.000 1.034 3176 V CA -0.890 61.404 62.300 -0.010 0.000 0.865 3176 V CB 1.725 33.412 31.823 -0.227 0.000 0.995 3176 V HN 0.660 nan 8.190 nan 0.000 0.424 3177 V N 5.977 125.964 119.914 0.122 0.000 2.872 3177 V HA 0.086 4.206 4.120 0.000 0.000 0.307 3177 V C 1.854 178.012 176.094 0.106 0.000 1.072 3177 V CA 0.698 63.072 62.300 0.122 0.000 1.148 3177 V CB 0.957 32.868 31.823 0.147 0.000 0.954 3177 V HN 0.972 nan 8.190 nan 0.000 0.490 3178 R N 3.735 124.269 120.500 0.057 0.000 2.159 3178 R HA -0.259 4.081 4.340 0.000 0.000 0.252 3178 R C 2.294 178.575 176.300 -0.032 0.000 1.144 3178 R CA 2.722 58.834 56.100 0.020 0.000 0.961 3178 R CB -0.394 29.907 30.300 0.002 0.000 0.877 3178 R HN 0.842 nan 8.270 nan 0.000 0.444 3179 R N -0.690 119.749 120.500 -0.102 0.000 2.117 3179 R HA -0.181 4.159 4.340 0.000 0.000 0.243 3179 R C 1.504 177.543 176.300 -0.435 0.000 1.143 3179 R CA 2.171 58.082 56.100 -0.315 0.000 0.968 3179 R CB -0.235 29.775 30.300 -0.485 0.000 0.863 3179 R HN 0.338 nan 8.270 nan 0.000 0.444 3180 F N 0.122 120.092 119.950 0.033 0.000 2.721 3180 F HA 0.241 4.768 4.527 0.000 0.000 0.301 3180 F C 0.632 176.439 175.800 0.012 0.000 1.096 3180 F CA -0.396 57.624 58.000 0.032 0.000 1.308 3180 F CB 0.360 39.379 39.000 0.033 0.000 1.086 3180 F HN -0.166 nan 8.300 nan 0.000 0.587 3181 K N 0.784 121.270 120.400 0.143 0.000 2.412 3181 K HA 0.290 4.610 4.320 0.000 0.000 0.284 3181 K C 1.176 177.823 176.600 0.078 0.000 1.046 3181 K CA 0.900 57.275 56.287 0.147 0.000 0.999 3181 K CB 0.189 32.765 32.500 0.127 0.000 0.941 3181 K HN 0.352 nan 8.250 nan 0.000 0.474 3182 G N 2.470 111.331 108.800 0.101 0.000 2.162 3182 G HA2 -0.353 3.608 3.960 0.000 0.000 0.260 3182 G HA3 -0.353 3.608 3.960 0.000 0.000 0.260 3182 G C 0.784 175.644 174.900 -0.067 0.000 0.976 3182 G CA 0.866 45.979 45.100 0.021 0.000 0.655 3182 G HN 0.765 nan 8.290 nan 0.000 0.533 3183 S N -0.703 114.965 115.700 -0.054 0.000 2.406 3183 S HA 0.077 4.547 4.470 0.000 0.000 0.228 3183 S C 2.253 176.653 174.600 -0.333 0.000 1.020 3183 S CA 1.583 59.618 58.200 -0.275 0.000 0.965 3183 S CB -0.250 62.955 63.200 0.008 0.000 0.798 3183 S HN 0.631 nan 8.310 nan 0.000 0.488 3184 M N 1.515 121.154 119.600 0.065 0.000 2.117 3184 M HA -0.104 4.376 4.480 0.000 0.000 0.262 3184 M C 2.425 178.761 176.300 0.061 0.000 1.065 3184 M CA 2.002 57.428 55.300 0.211 0.000 1.114 3184 M CB -0.270 32.502 32.600 0.287 0.000 1.361 3184 M HN 0.498 nan 8.290 nan 0.000 0.408 3185 E N 0.076 120.277 120.200 0.002 0.000 2.110 3185 E HA -0.249 4.101 4.350 0.000 0.000 0.193 3185 E C 1.649 178.209 176.600 -0.067 0.000 0.988 3185 E CA 1.693 58.084 56.400 -0.016 0.000 0.804 3185 E CB -0.027 29.663 29.700 -0.016 0.000 0.745 3185 E HN 0.641 nan 8.360 nan 0.000 0.458 3186 E N -0.275 119.807 120.200 -0.197 0.000 2.051 3186 E HA -0.196 4.154 4.350 0.000 0.000 0.192 3186 E C 1.857 178.377 176.600 -0.134 0.000 0.991 3186 E CA 1.588 57.823 56.400 -0.275 0.000 0.799 3186 E CB -0.266 29.105 29.700 -0.549 0.000 0.748 3186 E HN 0.468 nan 8.360 nan 0.000 0.449 3187 W N 1.272 122.576 121.300 0.006 0.000 2.363 3187 W HA -0.183 4.477 4.660 -0.000 0.000 0.296 3187 W C 2.496 178.980 176.519 -0.059 0.000 1.212 3187 W CA 0.236 57.556 57.345 -0.042 0.000 1.260 3187 W CB -0.159 29.238 29.460 -0.106 0.000 1.131 3187 W HN 0.126 nan 8.180 nan 0.000 0.530 3188 Q N 0.431 120.321 119.800 0.151 0.000 2.020 3188 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 3188 Q C 2.531 178.565 176.000 0.057 0.000 0.982 3188 Q CA 1.847 57.694 55.803 0.073 0.000 0.838 3188 Q CB -0.658 28.110 28.738 0.049 0.000 0.899 3188 Q HN 0.319 nan 8.270 nan 0.000 0.423 3189 A N 0.448 123.295 122.820 0.044 0.000 2.019 3189 A HA -0.131 4.189 4.320 0.000 0.000 0.219 3189 A C 1.867 179.479 177.584 0.046 0.000 1.164 3189 A CA 1.192 53.247 52.037 0.031 0.000 0.644 3189 A CB -0.366 18.639 19.000 0.009 0.000 0.805 3189 A HN 0.316 nan 8.150 nan 0.000 0.449 3190 M N -1.457 118.192 119.600 0.082 0.000 2.618 3190 M HA 0.155 4.635 4.480 0.000 0.000 0.240 3190 M C 1.341 177.687 176.300 0.076 0.000 1.123 3190 M CA 0.790 56.149 55.300 0.098 0.000 1.060 3190 M CB 0.225 32.933 32.600 0.181 0.000 1.535 3190 M HN 0.623 nan 8.290 nan 0.000 0.507 3191 G N 0.617 109.453 108.800 0.059 0.000 2.157 3191 G HA2 -0.198 3.763 3.960 0.000 0.000 0.248 3191 G HA3 -0.198 3.763 3.960 0.000 0.000 0.248 3191 G C 0.066 174.971 174.900 0.009 0.000 0.979 3191 G CA -0.254 44.864 45.100 0.029 0.000 0.650 3191 G HN 0.295 nan 8.290 nan 0.000 0.529 3192 V N 1.850 121.773 119.914 0.015 0.000 2.599 3192 V HA 0.210 4.330 4.120 0.000 0.000 0.300 3192 V C 1.853 177.895 176.094 -0.087 0.000 1.034 3192 V CA 1.125 63.391 62.300 -0.055 0.000 1.115 3192 V CB 1.206 32.972 31.823 -0.095 0.000 0.934 3192 V HN 0.403 nan 8.190 nan 0.000 0.485 3193 M N 3.202 122.738 119.600 -0.106 0.000 2.287 3193 M HA 0.108 4.588 4.480 0.000 0.000 0.266 3193 M C 0.633 176.853 176.300 -0.133 0.000 1.079 3193 M CA 1.036 56.271 55.300 -0.107 0.000 1.146 3193 M CB 0.008 32.559 32.600 -0.083 0.000 1.374 3193 M HN 0.943 nan 8.290 nan 0.000 0.435 3194 N N -1.593 117.003 118.700 -0.174 0.000 2.961 3194 N HA 0.160 4.901 4.740 0.000 0.000 0.245 3194 N C -1.982 173.384 175.510 -0.241 0.000 1.404 3194 N CA -0.664 52.289 53.050 -0.161 0.000 0.880 3194 N CB 1.080 39.525 38.487 -0.071 0.000 1.461 3194 N HN -0.091 nan 8.380 nan 0.000 0.510 3195 Y N -0.043 120.208 120.300 -0.082 0.000 2.361 3195 Y HA 0.468 5.018 4.550 0.000 0.000 0.332 3195 Y C 0.579 176.425 175.900 -0.090 0.000 1.101 3195 Y CA 0.016 58.051 58.100 -0.109 0.000 1.137 3195 Y CB 1.350 39.726 38.460 -0.139 0.000 1.207 3195 Y HN 0.790 nan 8.280 nan 0.000 0.463 3196 E N -0.136 120.125 120.200 0.103 0.000 2.408 3196 E HA 0.501 4.851 4.350 0.000 0.000 0.266 3196 E C -1.062 175.559 176.600 0.034 0.000 1.025 3196 E CA -0.737 55.695 56.400 0.054 0.000 0.881 3196 E CB 1.051 30.770 29.700 0.033 0.000 1.660 3196 E HN 0.466 nan 8.360 nan 0.000 0.458 3197 M N -0.501 119.114 119.600 0.025 0.000 2.340 3197 M HA 0.332 4.812 4.480 0.000 0.000 0.345 3197 M C -0.210 176.094 176.300 0.007 0.000 1.008 3197 M CA 0.228 55.537 55.300 0.015 0.000 0.987 3197 M CB 0.664 33.279 32.600 0.025 0.000 1.598 3197 M HN 0.529 nan 8.290 nan 0.000 0.569 3198 E N -0.813 119.389 120.200 0.003 0.000 2.535 3198 E HA 0.066 4.416 4.350 0.000 0.000 0.216 3198 E C 1.782 178.372 176.600 -0.016 0.000 0.845 3198 E CA 0.558 56.955 56.400 -0.005 0.000 1.306 3198 E CB 0.391 30.090 29.700 -0.001 0.000 1.291 3198 E HN 0.296 nan 8.360 nan 0.000 0.635 3199 S N 0.835 116.527 115.700 -0.013 0.000 2.383 3199 S HA -0.059 4.412 4.470 0.000 0.000 0.227 3199 S C 2.222 176.808 174.600 -0.023 0.000 1.026 3199 S CA 0.893 59.081 58.200 -0.019 0.000 0.981 3199 S CB -0.253 62.937 63.200 -0.016 0.000 0.818 3199 S HN 0.222 nan 8.310 nan 0.000 0.472 3200 A N 1.851 124.661 122.820 -0.017 0.000 1.908 3200 A HA -0.050 4.270 4.320 0.000 0.000 0.218 3200 A C 2.425 180.007 177.584 -0.005 0.000 1.181 3200 A CA 2.175 54.211 52.037 -0.003 0.000 0.627 3200 A CB -1.677 17.327 19.000 0.007 0.000 0.818 3200 A HN 0.575 nan 8.150 nan 0.000 0.445 3201 T N 0.004 114.546 114.554 -0.020 0.000 2.701 3201 T HA -0.120 4.230 4.350 0.000 0.000 0.263 3201 T C 1.876 176.484 174.700 -0.152 0.000 1.040 3201 T CA 1.467 63.535 62.100 -0.054 0.000 1.147 3201 T CB -0.456 68.392 68.868 -0.033 0.000 0.865 3201 T HN 0.337 nan 8.240 nan 0.000 0.426 3202 L N 1.089 122.234 121.223 -0.131 0.000 2.013 3202 L HA -0.055 4.285 4.340 0.000 0.000 0.212 3202 L C 2.172 178.948 176.870 -0.157 0.000 1.073 3202 L CA 1.752 56.486 54.840 -0.176 0.000 0.753 3202 L CB -0.698 41.294 42.059 -0.111 0.000 0.890 3202 L HN 0.260 nan 8.230 nan 0.000 0.432 3203 L N -1.607 119.571 121.223 -0.076 0.000 2.109 3203 L HA -0.140 4.200 4.340 0.000 0.000 0.207 3203 L C 2.312 179.182 176.870 -0.000 0.000 1.086 3203 L CA 1.505 56.331 54.840 -0.024 0.000 0.760 3203 L CB -1.088 40.977 42.059 0.009 0.000 0.910 3203 L HN 0.290 nan 8.230 nan 0.000 0.437 3204 T N 0.654 115.203 114.554 -0.007 0.000 2.770 3204 T HA -0.187 4.163 4.350 0.000 0.000 0.263 3204 T C 1.888 176.512 174.700 -0.126 0.000 1.039 3204 T CA 1.744 63.871 62.100 0.046 0.000 1.142 3204 T CB -0.234 68.689 68.868 0.092 0.000 0.868 3204 T HN 0.417 nan 8.240 nan 0.000 0.435 3205 M N 0.435 119.808 119.600 -0.378 0.000 2.213 3205 M HA -0.058 4.422 4.480 0.000 0.000 0.263 3205 M C 2.183 178.235 176.300 -0.413 0.000 1.062 3205 M CA 1.603 56.437 55.300 -0.776 0.000 1.105 3205 M CB -1.109 30.586 32.600 -1.509 0.000 1.385 3205 M HN 0.197 nan 8.290 nan 0.000 0.417 3206 C N 1.237 120.382 119.300 -0.258 0.000 2.500 3206 C HA 0.205 4.665 4.460 0.000 0.000 0.279 3206 C C 3.260 178.246 174.990 -0.007 0.000 1.288 3206 C CA 0.887 59.834 59.018 -0.117 0.000 1.710 3206 C CB -1.130 26.570 27.740 -0.066 0.000 2.052 3206 C HN 0.763 nan 8.230 nan 0.000 0.488 3207 A N 1.016 123.869 122.820 0.055 0.000 2.070 3207 A HA -0.128 4.192 4.320 0.000 0.000 0.220 3207 A C 2.139 179.835 177.584 0.187 0.000 1.159 3207 A CA 2.087 54.227 52.037 0.171 0.000 0.656 3207 A CB -0.556 18.613 19.000 0.283 0.000 0.800 3207 A HN 0.721 nan 8.150 nan 0.000 0.453 3208 S N -1.045 114.656 115.700 0.002 0.000 2.556 3208 S HA 0.063 4.533 4.470 0.000 0.000 0.216 3208 S C 0.995 175.557 174.600 -0.063 0.000 0.970 3208 S CA 0.371 58.467 58.200 -0.173 0.000 0.912 3208 S CB -0.097 62.802 63.200 -0.502 0.000 0.790 3208 S HN 0.786 nan 8.310 nan 0.000 0.504 3209 Q N -0.304 119.488 119.800 -0.014 0.000 2.063 3209 Q HA 0.450 4.790 4.340 0.000 0.000 0.245 3209 Q C 0.808 176.831 176.000 0.038 0.000 0.828 3209 Q CA -0.013 55.799 55.803 0.014 0.000 1.089 3209 Q CB 0.029 28.779 28.738 0.020 0.000 1.232 3209 Q HN 0.535 nan 8.270 nan 0.000 0.445 3210 G N 1.287 110.119 108.800 0.052 0.000 2.162 3210 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 3210 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 3210 G C -0.066 174.880 174.900 0.076 0.000 0.976 3210 G CA 0.461 45.600 45.100 0.064 0.000 0.655 3210 G HN 0.373 nan 8.290 nan 0.000 0.533 3211 L N -0.035 121.239 121.223 0.085 0.000 2.357 3211 L HA 0.615 4.955 4.340 0.000 0.000 0.273 3211 L C 1.060 178.010 176.870 0.134 0.000 1.080 3211 L CA -0.982 53.939 54.840 0.134 0.000 0.803 3211 L CB 1.004 43.176 42.059 0.189 0.000 1.174 3211 L HN 0.049 nan 8.230 nan 0.000 0.443 3212 R N 1.795 122.387 120.500 0.154 0.000 2.312 3212 R HA 0.748 5.088 4.340 0.000 0.000 0.311 3212 R C -0.782 175.620 176.300 0.170 0.000 1.004 3212 R CA -0.503 55.672 56.100 0.125 0.000 0.902 3212 R CB 1.634 31.982 30.300 0.081 0.000 1.073 3212 R HN 0.717 nan 8.270 nan 0.000 0.457 3213 A N 1.540 124.435 122.820 0.126 0.000 2.475 3213 A HA 0.837 5.157 4.320 0.000 0.000 0.301 3213 A C -0.727 176.900 177.584 0.071 0.000 1.059 3213 A CA -0.667 51.445 52.037 0.124 0.000 0.710 3213 A CB 2.215 21.267 19.000 0.086 0.000 1.288 3213 A HN 0.765 nan 8.150 nan 0.000 0.408 3214 G N -0.188 108.650 108.800 0.063 0.000 2.672 3214 G HA2 0.664 4.624 3.960 0.000 0.000 0.292 3214 G HA3 0.664 4.624 3.960 0.000 0.000 0.292 3214 G C -1.175 173.743 174.900 0.030 0.000 1.375 3214 G CA -0.479 44.640 45.100 0.031 0.000 0.890 3214 G HN 1.074 nan 8.290 nan 0.000 0.476 3215 M N 1.426 121.035 119.600 0.015 0.000 2.324 3215 M HA 0.669 5.149 4.480 0.000 0.000 0.288 3215 M C -1.921 174.384 176.300 0.010 0.000 1.097 3215 M CA -0.821 54.488 55.300 0.015 0.000 0.928 3215 M CB 2.281 34.888 32.600 0.011 0.000 1.648 3215 M HN 0.608 nan 8.290 nan 0.000 0.460 3216 V N 4.137 124.059 119.914 0.013 0.000 2.823 3216 V HA 1.037 5.157 4.120 0.000 0.000 0.312 3216 V C -1.438 174.667 176.094 0.018 0.000 1.072 3216 V CA -0.080 62.228 62.300 0.014 0.000 0.937 3216 V CB 1.951 33.781 31.823 0.011 0.000 1.013 3216 V HN 1.045 nan 8.190 nan 0.000 0.430 3217 A N 3.819 126.653 122.820 0.022 0.000 2.520 3217 A HA 0.877 5.197 4.320 0.000 0.000 0.298 3217 A C -0.241 177.361 177.584 0.031 0.000 1.051 3217 A CA -0.111 51.940 52.037 0.024 0.000 0.690 3217 A CB 1.769 20.781 19.000 0.020 0.000 1.281 3217 A HN 1.521 nan 8.150 nan 0.000 0.402 3218 G N 0.160 108.978 108.800 0.030 0.000 2.356 3218 G HA2 0.525 4.485 3.960 0.000 0.000 0.298 3218 G HA3 0.525 4.485 3.960 0.000 0.000 0.298 3218 G C -0.522 174.393 174.900 0.025 0.000 1.145 3218 G CA -0.345 44.774 45.100 0.032 0.000 0.850 3218 G HN 0.902 nan 8.290 nan 0.000 0.487 3219 V N 3.556 123.484 119.914 0.022 0.000 2.432 3219 V HA 0.139 4.259 4.120 0.000 0.000 0.271 3219 V C 1.307 177.408 176.094 0.011 0.000 1.046 3219 V CA -0.092 62.217 62.300 0.015 0.000 0.945 3219 V CB 0.857 32.686 31.823 0.010 0.000 0.992 3219 V HN 0.765 nan 8.190 nan 0.000 0.471 3220 I N 3.262 123.841 120.570 0.015 0.000 3.939 3220 I HA 0.474 4.645 4.170 0.000 0.000 0.313 3220 I C 0.383 176.509 176.117 0.015 0.000 1.274 3220 I CA 0.440 61.749 61.300 0.015 0.000 1.301 3220 I CB 0.913 38.926 38.000 0.022 0.000 1.105 3220 I HN 0.433 nan 8.210 nan 0.000 0.427 3221 V N 0.938 120.861 119.914 0.016 0.000 3.242 3221 V HA 0.497 4.617 4.120 0.000 0.000 0.298 3221 V C -1.950 174.149 176.094 0.008 0.000 1.352 3221 V CA -0.629 61.680 62.300 0.015 0.000 1.052 3221 V CB 2.448 34.287 31.823 0.025 0.000 1.101 3221 V HN 0.394 nan 8.190 nan 0.000 0.446 3222 N N 2.829 121.532 118.700 0.006 0.000 2.480 3222 N HA 0.406 5.146 4.740 0.000 0.000 0.289 3222 N C 0.697 176.212 175.510 0.009 0.000 1.073 3222 N CA -0.606 52.445 53.050 0.001 0.000 0.885 3222 N CB 2.056 40.537 38.487 -0.010 0.000 1.421 3222 N HN 0.618 nan 8.380 nan 0.000 0.503 3223 R N 1.343 121.854 120.500 0.018 0.000 2.119 3223 R HA -0.110 4.230 4.340 0.000 0.000 0.246 3223 R C 1.111 177.426 176.300 0.024 0.000 1.146 3223 R CA 1.787 57.904 56.100 0.028 0.000 0.962 3223 R CB -0.957 29.376 30.300 0.055 0.000 0.863 3223 R HN 0.578 nan 8.270 nan 0.000 0.442 3224 T N 1.838 116.401 114.554 0.015 0.000 2.732 3224 T HA -0.117 4.233 4.350 0.000 0.000 0.261 3224 T C 1.286 175.985 174.700 -0.002 0.000 1.040 3224 T CA 1.308 63.412 62.100 0.007 0.000 1.145 3224 T CB -0.026 68.841 68.868 -0.003 0.000 0.866 3224 T HN 0.444 nan 8.240 nan 0.000 0.427 3238 E N 2.222 122.457 120.200 0.058 0.000 2.107 3238 E HA -0.128 4.222 4.350 0.000 0.000 0.191 3238 E C 2.244 178.875 176.600 0.052 0.000 0.982 3238 E CA 1.585 58.011 56.400 0.043 0.000 0.809 3238 E CB -0.057 29.655 29.700 0.021 0.000 0.756 3238 E HN 0.660 nan 8.360 nan 0.000 0.459 3239 S N -0.095 115.646 115.700 0.068 0.000 2.368 3239 S HA -0.218 4.252 4.470 0.000 0.000 0.225 3239 S C 1.927 176.549 174.600 0.037 0.000 1.030 3239 S CA 1.146 59.370 58.200 0.041 0.000 0.999 3239 S CB -0.693 62.529 63.200 0.035 0.000 0.844 3239 S HN 0.428 nan 8.310 nan 0.000 0.459 3240 H N 1.382 120.446 119.070 -0.009 0.000 2.353 3240 H HA 0.050 4.606 4.556 0.000 0.000 0.300 3240 H C 2.642 177.966 175.328 -0.008 0.000 1.090 3240 H CA 1.449 57.492 56.048 -0.008 0.000 1.327 3240 H CB -0.370 29.390 29.762 -0.003 0.000 1.383 3240 H HN 0.634 nan 8.280 nan 0.000 0.508 3241 A N 0.603 123.493 122.820 0.117 0.000 1.929 3241 A HA -0.074 4.246 4.320 0.000 0.000 0.216 3241 A C 2.738 180.337 177.584 0.024 0.000 1.176 3241 A CA 1.068 53.140 52.037 0.058 0.000 0.628 3241 A CB -0.656 18.373 19.000 0.048 0.000 0.816 3241 A HN 0.178 nan 8.150 nan 0.000 0.444 3242 V N 0.127 120.049 119.914 0.015 0.000 2.358 3242 V HA -0.265 3.855 4.120 0.000 0.000 0.246 3242 V C 2.424 178.504 176.094 -0.024 0.000 1.047 3242 V CA 2.344 64.639 62.300 -0.009 0.000 1.035 3242 V CB -0.665 31.147 31.823 -0.018 0.000 0.658 3242 V HN 0.539 nan 8.190 nan 0.000 0.452 3243 K N -0.173 120.205 120.400 -0.038 0.000 2.057 3243 K HA -0.120 4.200 4.320 0.000 0.000 0.207 3243 K C 2.005 178.580 176.600 -0.042 0.000 1.049 3243 K CA 1.600 57.851 56.287 -0.060 0.000 0.931 3243 K CB -0.301 32.129 32.500 -0.116 0.000 0.714 3243 K HN 0.388 nan 8.250 nan 0.000 0.440 3244 I N 0.088 120.644 120.570 -0.024 0.000 2.179 3244 I HA -0.263 3.907 4.170 0.000 0.000 0.242 3244 I C 2.290 178.397 176.117 -0.016 0.000 1.088 3244 I CA 0.869 62.160 61.300 -0.015 0.000 1.357 3244 I CB -0.223 37.778 38.000 0.002 0.000 1.051 3244 I HN -0.000 nan 8.210 nan 0.000 0.409 3245 V N 0.440 120.348 119.914 -0.011 0.000 2.407 3245 V HA -0.210 3.910 4.120 0.000 0.000 0.248 3245 V C 2.348 178.433 176.094 -0.016 0.000 1.055 3245 V CA 1.751 64.045 62.300 -0.010 0.000 1.049 3245 V CB 0.106 31.928 31.823 -0.002 0.000 0.662 3245 V HN 0.226 nan 8.190 nan 0.000 0.455 3246 V N -0.330 119.572 119.914 -0.021 0.000 2.379 3246 V HA -0.129 3.991 4.120 0.000 0.000 0.245 3246 V C 2.623 178.702 176.094 -0.025 0.000 1.044 3246 V CA 1.884 64.170 62.300 -0.023 0.000 1.036 3246 V CB -0.675 31.132 31.823 -0.028 0.000 0.664 3246 V HN 0.518 nan 8.190 nan 0.000 0.453 3247 E N 0.440 120.623 120.200 -0.028 0.000 2.106 3247 E HA -0.138 4.212 4.350 0.000 0.000 0.192 3247 E C 2.356 178.939 176.600 -0.027 0.000 0.984 3247 E CA 1.435 57.818 56.400 -0.028 0.000 0.806 3247 E CB -0.442 29.240 29.700 -0.031 0.000 0.750 3247 E HN 0.558 nan 8.360 nan 0.000 0.458 3248 A N 1.406 124.209 122.820 -0.027 0.000 1.902 3248 A HA -0.088 4.232 4.320 0.000 0.000 0.217 3248 A C 2.435 180.002 177.584 -0.029 0.000 1.181 3248 A CA 2.002 54.020 52.037 -0.031 0.000 0.623 3248 A CB -0.609 18.373 19.000 -0.030 0.000 0.818 3248 A HN 0.264 nan 8.150 nan 0.000 0.443 3249 A N 0.025 122.829 122.820 -0.025 0.000 1.917 3249 A HA -0.229 4.091 4.320 0.000 0.000 0.219 3249 A C 2.204 179.773 177.584 -0.025 0.000 1.182 3249 A CA 1.704 53.725 52.037 -0.026 0.000 0.633 3249 A CB -0.542 18.444 19.000 -0.023 0.000 0.819 3249 A HN 0.577 nan 8.150 nan 0.000 0.448 3250 R N -0.752 119.734 120.500 -0.023 0.000 2.117 3250 R HA -0.140 4.200 4.340 0.000 0.000 0.243 3250 R C 2.171 178.458 176.300 -0.021 0.000 1.143 3250 R CA 1.717 57.804 56.100 -0.021 0.000 0.968 3250 R CB -0.284 30.005 30.300 -0.020 0.000 0.863 3250 R HN 0.519 nan 8.270 nan 0.000 0.444 3251 R N 0.103 120.589 120.500 -0.024 0.000 2.275 3251 R HA 0.061 4.401 4.340 0.000 0.000 0.199 3251 R C 1.445 177.732 176.300 -0.023 0.000 0.989 3251 R CA 0.554 56.639 56.100 -0.024 0.000 1.016 3251 R CB 0.199 30.481 30.300 -0.030 0.000 0.918 3251 R HN 0.206 nan 8.270 nan 0.000 0.473 3252 L N 0.212 121.420 121.223 -0.025 0.000 2.766 3252 L HA 0.233 4.573 4.340 0.000 0.000 0.242 3252 L C 0.448 177.303 176.870 -0.024 0.000 1.136 3252 L CA -0.201 54.624 54.840 -0.024 0.000 0.933 3252 L CB 0.255 42.297 42.059 -0.028 0.000 1.241 3252 L HN 0.026 nan 8.230 nan 0.000 0.522 3253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 3253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 3253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 3253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 3253 L HN 0.000 nan 8.230 nan 0.000 0.502