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 2rj3_1_D 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 TQQEIPNXEX MKQTESHAVK 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 0.000 174.594 174.600 -0.009 0.000 1.055 3004 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 3004 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 3005 D N 3.329 123.731 120.400 0.004 0.000 2.088 3005 D HA -0.007 4.633 4.640 -0.000 0.000 0.191 3005 D C 1.285 177.603 176.300 0.030 0.000 0.992 3005 D CA 1.979 55.988 54.000 0.016 0.000 0.831 3005 D CB -0.775 40.035 40.800 0.017 0.000 0.973 3005 D HN 0.666 nan 8.370 nan 0.000 0.447 3006 V N -0.793 119.137 119.914 0.027 0.000 2.649 3006 V HA 0.122 4.242 4.120 -0.000 0.000 0.292 3006 V C 1.162 177.281 176.094 0.042 0.000 1.055 3006 V CA -0.715 61.616 62.300 0.051 0.000 1.023 3006 V CB 0.941 32.788 31.823 0.041 0.000 0.992 3006 V HN -0.032 nan 8.190 nan 0.000 0.480 3007 F N 2.474 122.371 119.950 -0.088 0.000 2.234 3007 F HA 0.022 4.549 4.527 0.000 0.000 0.299 3007 F C 1.846 177.459 175.800 -0.313 0.000 1.087 3007 F CA 2.191 60.068 58.000 -0.206 0.000 1.340 3007 F CB -0.088 38.763 39.000 -0.249 0.000 1.031 3007 F HN 0.814 nan 8.300 nan 0.000 0.500 3008 H N -1.836 117.158 119.070 -0.126 0.000 2.422 3008 H HA 0.165 4.721 4.556 -0.000 0.000 0.303 3008 H C 1.796 177.053 175.328 -0.119 0.000 1.033 3008 H CA 0.933 56.877 56.048 -0.173 0.000 1.335 3008 H CB -0.148 29.559 29.762 -0.091 0.000 1.458 3008 H HN 0.089 nan 8.280 nan 0.000 0.556 3009 L N -0.175 121.046 121.223 -0.003 0.000 2.217 3009 L HA 0.143 4.483 4.340 -0.000 0.000 0.211 3009 L C 1.292 178.248 176.870 0.144 0.000 1.107 3009 L CA 1.299 56.181 54.840 0.070 0.000 0.783 3009 L CB -0.493 41.564 42.059 -0.004 0.000 0.919 3009 L HN 0.523 nan 8.230 nan 0.000 0.442 3010 G N 0.213 108.997 108.800 -0.026 0.000 2.314 3010 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.292 3010 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.292 3010 G C -0.088 174.847 174.900 0.059 0.000 1.059 3010 G CA 0.267 45.346 45.100 -0.035 0.000 0.982 3010 G HN 0.233 nan 8.290 nan 0.000 0.505 3011 L N -0.326 120.915 121.223 0.031 0.000 2.333 3011 L HA 0.871 5.211 4.340 -0.000 0.000 0.263 3011 L C 0.766 177.645 176.870 0.016 0.000 1.014 3011 L CA -0.551 54.306 54.840 0.029 0.000 0.820 3011 L CB 2.473 44.552 42.059 0.034 0.000 1.352 3011 L HN 0.411 nan 8.230 nan 0.000 0.421 3012 T N -3.549 111.011 114.554 0.011 0.000 2.930 3012 T HA 0.370 4.720 4.350 -0.000 0.000 0.290 3012 T C 0.702 175.406 174.700 0.006 0.000 1.052 3012 T CA -0.924 61.181 62.100 0.008 0.000 1.017 3012 T CB 2.019 70.889 68.868 0.003 0.000 1.137 3012 T HN 0.399 nan 8.240 nan 0.000 0.511 3013 K N 0.664 121.068 120.400 0.007 0.000 2.089 3013 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 3013 K C 1.961 178.561 176.600 -0.000 0.000 1.048 3013 K CA 1.461 57.751 56.287 0.004 0.000 0.926 3013 K CB -0.455 32.047 32.500 0.005 0.000 0.714 3013 K HN 0.599 nan 8.250 nan 0.000 0.448 3014 N N 1.231 119.930 118.700 -0.002 0.000 2.188 3014 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 3014 N C 1.129 176.634 175.510 -0.009 0.000 1.018 3014 N CA 1.112 54.159 53.050 -0.005 0.000 0.858 3014 N CB -0.006 38.478 38.487 -0.006 0.000 0.989 3014 N HN 0.151 nan 8.380 nan 0.000 0.426 3015 D N 0.722 121.116 120.400 -0.009 0.000 2.182 3015 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 3015 D C 1.913 178.206 176.300 -0.012 0.000 0.986 3015 D CA 0.553 54.544 54.000 -0.015 0.000 0.847 3015 D CB -0.144 40.648 40.800 -0.014 0.000 0.942 3015 D HN 0.224 nan 8.370 nan 0.000 0.467 3016 L N -0.352 120.867 121.223 -0.006 0.000 2.217 3016 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 3016 L C 0.841 177.706 176.870 -0.009 0.000 1.107 3016 L CA 0.643 55.480 54.840 -0.007 0.000 0.783 3016 L CB -0.383 41.670 42.059 -0.009 0.000 0.919 3016 L HN -0.038 nan 8.230 nan 0.000 0.442 3017 Q N -0.250 119.545 119.800 -0.009 0.000 2.493 3017 Q HA -0.186 4.154 4.340 -0.000 0.000 0.278 3017 Q C 0.879 176.873 176.000 -0.010 0.000 1.216 3017 Q CA 0.784 56.582 55.803 -0.008 0.000 0.875 3017 Q CB -1.590 27.144 28.738 -0.007 0.000 1.262 3017 Q HN 0.582 nan 8.270 nan 0.000 0.468 3018 G N -2.278 106.516 108.800 -0.011 0.000 2.176 3018 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.252 3018 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.252 3018 G C 0.234 175.122 174.900 -0.020 0.000 1.024 3018 G CA 0.295 45.387 45.100 -0.013 0.000 0.755 3018 G HN 1.329 nan 8.290 nan 0.000 0.507 3019 A N -0.658 122.147 122.820 -0.025 0.000 2.462 3019 A HA 0.625 4.945 4.320 -0.000 0.000 0.243 3019 A C 1.229 178.777 177.584 -0.059 0.000 1.076 3019 A CA 0.726 52.740 52.037 -0.039 0.000 0.773 3019 A CB 0.373 19.350 19.000 -0.038 0.000 1.010 3019 A HN 0.403 nan 8.150 nan 0.000 0.493 3020 Q N 0.924 120.680 119.800 -0.073 0.000 2.402 3020 Q HA 0.223 4.562 4.340 -0.000 0.000 0.231 3020 Q C -0.018 175.884 176.000 -0.164 0.000 0.888 3020 Q CA 0.271 56.018 55.803 -0.094 0.000 0.938 3020 Q CB 0.453 29.154 28.738 -0.063 0.000 1.086 3020 Q HN 0.724 nan 8.270 nan 0.000 0.543 3021 L N 0.643 121.772 121.223 -0.157 0.000 2.334 3021 L HA 0.737 5.077 4.340 -0.000 0.000 0.276 3021 L C -1.512 175.229 176.870 -0.215 0.000 1.014 3021 L CA -0.635 54.083 54.840 -0.204 0.000 0.815 3021 L CB 1.733 43.719 42.059 -0.121 0.000 1.268 3021 L HN -0.064 nan 8.230 nan 0.000 0.428 3022 A N 5.476 128.117 122.820 -0.299 0.000 2.393 3022 A HA 0.690 5.010 4.320 -0.000 0.000 0.306 3022 A C -1.062 176.475 177.584 -0.078 0.000 1.050 3022 A CA -0.562 51.365 52.037 -0.184 0.000 0.724 3022 A CB 1.158 20.024 19.000 -0.223 0.000 1.248 3022 A HN 0.661 nan 8.150 nan 0.000 0.424 3023 I N 2.547 123.110 120.570 -0.010 0.000 2.315 3023 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 3023 I C -0.184 175.973 176.117 0.065 0.000 1.006 3023 I CA -0.715 60.600 61.300 0.025 0.000 1.265 3023 I CB 1.742 39.747 38.000 0.008 0.000 1.387 3023 I HN 0.459 nan 8.210 nan 0.000 0.475 3024 V N 5.630 125.600 119.914 0.094 0.000 2.250 3024 V HA 0.507 4.627 4.120 -0.000 0.000 0.268 3024 V C -2.534 173.609 176.094 0.081 0.000 1.043 3024 V CA -1.895 60.474 62.300 0.115 0.000 0.814 3024 V CB 0.344 32.272 31.823 0.175 0.000 1.072 3024 V HN 0.462 nan 8.190 nan 0.000 0.451 3025 P HA 0.331 nan 4.420 nan 0.000 0.276 3025 P C 0.985 178.315 177.300 0.049 0.000 1.261 3025 P CA 0.172 63.297 63.100 0.042 0.000 0.800 3025 P CB 1.828 33.540 31.700 0.021 0.000 1.066 3026 G N -0.376 108.444 108.800 0.032 0.000 2.453 3026 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.215 3026 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.215 3026 G C 0.290 175.196 174.900 0.009 0.000 1.147 3026 G CA 0.420 45.536 45.100 0.026 0.000 0.802 3026 G HN 0.483 nan 8.290 nan 0.000 0.535 3027 D N 0.119 120.521 120.400 0.002 0.000 2.280 3027 D HA 0.308 4.948 4.640 -0.000 0.000 0.243 3027 D C -1.493 174.804 176.300 -0.005 0.000 1.129 3027 D CA -2.345 51.647 54.000 -0.012 0.000 0.848 3027 D CB 2.068 42.857 40.800 -0.019 0.000 1.107 3027 D HN -0.091 nan 8.370 nan 0.000 0.471 3028 P HA -0.120 nan 4.420 nan 0.000 0.218 3028 P C 0.693 177.994 177.300 0.003 0.000 1.146 3028 P CA 1.083 64.190 63.100 0.012 0.000 0.813 3028 P CB 0.369 32.067 31.700 -0.003 0.000 0.778 3029 E N -1.075 119.115 120.200 -0.018 0.000 2.274 3029 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 3029 E C 2.110 178.673 176.600 -0.062 0.000 0.996 3029 E CA 0.355 56.735 56.400 -0.034 0.000 0.840 3029 E CB -0.187 29.494 29.700 -0.032 0.000 0.772 3029 E HN 0.179 nan 8.360 nan 0.000 0.491 3030 R N 0.647 121.114 120.500 -0.054 0.000 2.240 3030 R HA -0.025 4.315 4.340 -0.000 0.000 0.203 3030 R C 2.004 178.240 176.300 -0.106 0.000 1.011 3030 R CA 0.175 56.234 56.100 -0.069 0.000 1.007 3030 R CB 0.237 30.513 30.300 -0.040 0.000 0.911 3030 R HN 0.009 nan 8.270 nan 0.000 0.468 3031 V N 1.379 121.232 119.914 -0.102 0.000 2.255 3031 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 3031 V C 2.315 178.177 176.094 -0.386 0.000 1.051 3031 V CA 2.320 64.538 62.300 -0.137 0.000 1.018 3031 V CB -0.599 31.218 31.823 -0.010 0.000 0.641 3031 V HN 0.424 nan 8.190 nan 0.000 0.445 3032 E N 1.126 120.983 120.200 -0.572 0.000 2.085 3032 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 3032 E C 2.038 178.299 176.600 -0.565 0.000 0.994 3032 E CA 1.897 57.730 56.400 -0.945 0.000 0.801 3032 E CB -0.449 28.826 29.700 -0.707 0.000 0.743 3032 E HN 0.571 nan 8.360 nan 0.000 0.453 3033 K N -0.095 120.112 120.400 -0.322 0.000 2.103 3033 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 3033 K C 2.294 178.788 176.600 -0.176 0.000 1.048 3033 K CA 1.711 57.875 56.287 -0.206 0.000 0.930 3033 K CB -0.266 32.155 32.500 -0.132 0.000 0.716 3033 K HN 0.250 nan 8.250 nan 0.000 0.444 3034 I N 0.777 121.244 120.570 -0.171 0.000 2.233 3034 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 3034 I C 2.472 178.516 176.117 -0.122 0.000 1.093 3034 I CA 0.988 62.217 61.300 -0.118 0.000 1.380 3034 I CB -0.310 37.640 38.000 -0.083 0.000 1.067 3034 I HN 0.115 nan 8.210 nan 0.000 0.413 3035 A N 0.715 123.426 122.820 -0.182 0.000 1.972 3035 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 3035 A C 2.482 179.999 177.584 -0.111 0.000 1.169 3035 A CA 1.636 53.599 52.037 -0.123 0.000 0.635 3035 A CB -0.756 18.165 19.000 -0.131 0.000 0.810 3035 A HN 0.423 nan 8.150 nan 0.000 0.446 3036 A N -0.811 121.895 122.820 -0.190 0.000 2.070 3036 A HA 0.039 4.359 4.320 -0.000 0.000 0.220 3036 A C 2.005 179.547 177.584 -0.069 0.000 1.159 3036 A CA 1.290 53.250 52.037 -0.127 0.000 0.656 3036 A CB -0.445 18.459 19.000 -0.161 0.000 0.800 3036 A HN 0.490 nan 8.150 nan 0.000 0.453 3037 L N -1.238 119.943 121.223 -0.069 0.000 2.478 3037 L HA 0.146 4.486 4.340 -0.000 0.000 0.223 3037 L C 1.016 177.867 176.870 -0.031 0.000 1.140 3037 L CA 0.238 55.049 54.840 -0.048 0.000 0.842 3037 L CB -0.100 41.928 42.059 -0.053 0.000 0.953 3037 L HN 0.407 nan 8.230 nan 0.000 0.452 3038 M N -1.556 118.030 119.600 -0.023 0.000 2.792 3038 M HA 0.274 4.754 4.480 -0.000 0.000 0.294 3038 M C -0.638 175.667 176.300 0.009 0.000 1.215 3038 M CA -0.935 54.361 55.300 -0.006 0.000 0.883 3038 M CB 0.925 33.524 32.600 -0.001 0.000 1.620 3038 M HN -0.229 nan 8.290 nan 0.000 0.511 3039 D N 0.997 121.405 120.400 0.014 0.000 2.264 3039 D HA 0.188 4.828 4.640 -0.000 0.000 0.249 3039 D C -0.435 175.888 176.300 0.039 0.000 1.070 3039 D CA 0.041 54.054 54.000 0.022 0.000 0.912 3039 D CB 0.754 41.562 40.800 0.013 0.000 1.193 3039 D HN 0.427 nan 8.370 nan 0.000 0.427 3040 K N -0.252 120.175 120.400 0.045 0.000 3.278 3040 K HA -0.134 4.185 4.320 -0.000 0.000 0.270 3040 K C -2.327 174.332 176.600 0.099 0.000 0.955 3040 K CA 0.085 56.407 56.287 0.057 0.000 0.723 3040 K CB -1.238 31.284 32.500 0.037 0.000 1.382 3040 K HN 0.358 nan 8.250 nan 0.000 0.461 3041 P HA 0.140 nan 4.420 nan 0.000 0.276 3041 P C -0.418 177.100 177.300 0.364 0.000 1.243 3041 P CA -0.053 63.225 63.100 0.296 0.000 0.768 3041 P CB 1.296 33.158 31.700 0.270 0.000 0.856 3042 V N 4.205 124.271 119.914 0.253 0.000 2.623 3042 V HA 0.251 4.371 4.120 -0.000 0.000 0.304 3042 V C 0.391 176.085 176.094 -0.666 0.000 1.054 3042 V CA -0.909 61.296 62.300 -0.158 0.000 0.882 3042 V CB 2.214 33.976 31.823 -0.101 0.000 1.002 3042 V HN 0.485 nan 8.190 nan 0.000 0.424 3043 K N 3.314 122.834 120.400 -1.468 0.000 2.382 3043 K HA 0.387 4.707 4.320 -0.000 0.000 0.275 3043 K C 0.142 176.318 176.600 -0.708 0.000 1.009 3043 K CA -0.079 55.189 56.287 -1.698 0.000 0.970 3043 K CB 0.749 32.382 32.500 -1.445 0.000 0.934 3043 K HN 0.630 nan 8.250 nan 0.000 0.479 3044 L N 2.072 122.995 121.223 -0.499 0.000 2.519 3044 L HA 0.379 4.719 4.340 -0.000 0.000 0.194 3044 L C 0.438 177.211 176.870 -0.161 0.000 1.072 3044 L CA -0.061 54.638 54.840 -0.235 0.000 0.845 3044 L CB 0.359 42.344 42.059 -0.123 0.000 1.138 3044 L HN 0.692 nan 8.230 nan 0.000 0.487 3045 A N -0.888 121.851 122.820 -0.135 0.000 2.599 3045 A HA 0.691 5.010 4.320 -0.000 0.000 0.290 3045 A C -1.195 176.322 177.584 -0.112 0.000 1.101 3045 A CA -0.298 51.678 52.037 -0.103 0.000 0.674 3045 A CB 1.872 20.896 19.000 0.039 0.000 1.277 3045 A HN -0.122 nan 8.150 nan 0.000 0.419 3046 S N -0.062 115.473 115.700 -0.275 0.000 2.680 3046 S HA 0.617 5.087 4.470 -0.000 0.000 0.262 3046 S C -1.732 172.614 174.600 -0.424 0.000 1.138 3046 S CA -0.295 57.788 58.200 -0.196 0.000 1.072 3046 S CB 0.094 63.226 63.200 -0.112 0.000 1.097 3046 S HN 0.782 nan 8.310 nan 0.000 0.468 3047 H N 2.377 121.511 119.070 0.108 0.000 2.679 3047 H HA 0.657 5.213 4.556 -0.000 0.000 0.360 3047 H C 0.582 175.970 175.328 0.100 0.000 1.105 3047 H CA -0.730 55.379 56.048 0.102 0.000 1.196 3047 H CB 1.327 31.159 29.762 0.117 0.000 1.636 3047 H HN 0.688 nan 8.280 nan 0.000 0.531 3048 R N 0.679 121.255 120.500 0.127 0.000 3.793 3048 R HA -0.249 4.091 4.340 -0.000 0.000 0.464 3048 R C 0.911 177.091 176.300 -0.199 0.000 0.241 3048 R CA 1.977 58.051 56.100 -0.043 0.000 1.464 3048 R CB -0.712 29.561 30.300 -0.046 0.000 0.954 3048 R HN 0.863 nan 8.270 nan 0.000 0.583 3049 E N 1.973 121.852 120.200 -0.535 0.000 2.465 3049 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 3049 E C -0.173 176.154 176.600 -0.455 0.000 1.053 3049 E CA 0.460 56.562 56.400 -0.498 0.000 0.869 3049 E CB 0.177 29.580 29.700 -0.496 0.000 0.977 3049 E HN 0.389 nan 8.360 nan 0.000 0.483 3050 F N 2.421 122.411 119.950 0.068 0.000 2.291 3050 F HA 0.236 4.763 4.527 -0.000 0.000 0.368 3050 F C 0.502 176.353 175.800 0.084 0.000 1.085 3050 F CA -0.975 57.075 58.000 0.083 0.000 1.165 3050 F CB 1.251 40.314 39.000 0.105 0.000 1.429 3050 F HN -0.207 nan 8.300 nan 0.000 0.503 3051 T N -0.057 114.625 114.554 0.214 0.000 2.767 3051 T HA 0.654 5.004 4.350 -0.000 0.000 0.284 3051 T C -0.182 174.670 174.700 0.253 0.000 0.973 3051 T CA -0.636 61.580 62.100 0.194 0.000 0.996 3051 T CB 1.322 70.294 68.868 0.173 0.000 0.927 3051 T HN 0.468 nan 8.240 nan 0.000 0.456 3052 S N 2.946 118.782 115.700 0.227 0.000 2.521 3052 S HA 0.782 5.252 4.470 -0.000 0.000 0.295 3052 S C -1.455 173.272 174.600 0.212 0.000 1.098 3052 S CA -0.994 57.343 58.200 0.228 0.000 0.999 3052 S CB 0.802 64.087 63.200 0.142 0.000 1.034 3052 S HN 0.826 nan 8.310 nan 0.000 0.483 3053 W N 1.028 122.341 121.300 0.022 0.000 2.882 3053 W HA 0.673 5.333 4.660 -0.000 0.000 0.345 3053 W C 0.143 176.664 176.519 0.003 0.000 1.125 3053 W CA -0.794 56.557 57.345 0.009 0.000 1.167 3053 W CB 1.887 31.351 29.460 0.005 0.000 1.431 3053 W HN 0.746 nan 8.180 nan 0.000 0.543 3054 R N 1.560 122.177 120.500 0.195 0.000 2.637 3054 R HA 0.887 5.227 4.340 -0.000 0.000 0.291 3054 R C -0.747 175.641 176.300 0.147 0.000 0.963 3054 R CA -0.348 55.824 56.100 0.119 0.000 0.901 3054 R CB 1.580 31.904 30.300 0.039 0.000 1.160 3054 R HN 0.650 nan 8.270 nan 0.000 0.457 3055 A N 2.709 125.589 122.820 0.099 0.000 2.535 3055 A HA 0.569 4.889 4.320 -0.000 0.000 0.296 3055 A C -1.583 176.026 177.584 0.041 0.000 1.248 3055 A CA -0.723 51.364 52.037 0.083 0.000 0.686 3055 A CB 1.731 20.782 19.000 0.085 0.000 1.315 3055 A HN 0.695 nan 8.150 nan 0.000 0.460 3056 E N -0.296 119.921 120.200 0.029 0.000 2.292 3056 E HA 0.583 4.933 4.350 -0.000 0.000 0.272 3056 E C -1.886 174.717 176.600 0.005 0.000 0.881 3056 E CA -0.423 55.985 56.400 0.013 0.000 0.754 3056 E CB 2.351 32.058 29.700 0.012 0.000 1.201 3056 E HN 0.461 nan 8.360 nan 0.000 0.425 3057 L N 2.981 124.203 121.223 -0.003 0.000 2.376 3057 L HA 0.297 4.637 4.340 -0.000 0.000 0.275 3057 L C -0.613 176.252 176.870 -0.009 0.000 0.987 3057 L CA -0.566 54.269 54.840 -0.008 0.000 0.828 3057 L CB 1.439 43.489 42.059 -0.014 0.000 1.249 3057 L HN 0.604 nan 8.230 nan 0.000 0.409 3058 D N 3.544 123.939 120.400 -0.008 0.000 2.686 3058 D HA -0.216 4.424 4.640 -0.000 0.000 0.235 3058 D C 1.110 177.406 176.300 -0.006 0.000 1.160 3058 D CA 1.211 55.206 54.000 -0.008 0.000 0.645 3058 D CB -0.711 40.083 40.800 -0.010 0.000 1.039 3058 D HN 1.125 nan 8.370 nan 0.000 0.423 3059 G N -0.627 108.170 108.800 -0.004 0.000 2.184 3059 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.264 3059 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.264 3059 G C 0.248 175.145 174.900 -0.004 0.000 0.975 3059 G CA 0.652 45.750 45.100 -0.003 0.000 0.642 3059 G HN 0.393 nan 8.290 nan 0.000 0.536 3060 K N 0.766 121.162 120.400 -0.006 0.000 2.235 3060 K HA 0.673 4.993 4.320 -0.000 0.000 0.266 3060 K C 0.519 177.114 176.600 -0.009 0.000 0.980 3060 K CA 0.101 56.382 56.287 -0.010 0.000 0.849 3060 K CB 1.764 34.256 32.500 -0.014 0.000 1.098 3060 K HN 0.533 nan 8.250 nan 0.000 0.445 3061 A N 2.737 125.551 122.820 -0.009 0.000 2.488 3061 A HA 0.303 4.623 4.320 -0.000 0.000 0.249 3061 A C -0.153 177.423 177.584 -0.013 0.000 1.083 3061 A CA -0.139 51.894 52.037 -0.006 0.000 0.768 3061 A CB 0.272 19.268 19.000 -0.007 0.000 1.017 3061 A HN 0.408 nan 8.150 nan 0.000 0.496 3062 V N 4.544 124.456 119.914 -0.004 0.000 2.638 3062 V HA 0.310 4.429 4.120 -0.000 0.000 0.306 3062 V C -0.453 175.647 176.094 0.010 0.000 1.052 3062 V CA -0.668 61.625 62.300 -0.012 0.000 0.885 3062 V CB 1.759 33.575 31.823 -0.012 0.000 0.999 3062 V HN 0.762 nan 8.190 nan 0.000 0.424 3063 I N 4.531 125.097 120.570 -0.007 0.000 2.440 3063 I HA 0.480 4.650 4.170 -0.000 0.000 0.294 3063 I C -0.137 176.006 176.117 0.043 0.000 0.995 3063 I CA -0.415 60.901 61.300 0.026 0.000 1.306 3063 I CB 1.818 39.819 38.000 0.003 0.000 1.407 3063 I HN 0.258 nan 8.210 nan 0.000 0.501 3064 V N 5.224 125.198 119.914 0.100 0.000 2.443 3064 V HA 0.360 4.480 4.120 -0.000 0.000 0.293 3064 V C -0.477 175.704 176.094 0.145 0.000 1.021 3064 V CA -0.492 61.867 62.300 0.098 0.000 0.848 3064 V CB 1.968 33.834 31.823 0.072 0.000 0.998 3064 V HN 0.898 nan 8.190 nan 0.000 0.424 3065 C N 5.327 124.706 119.300 0.132 0.000 2.481 3065 C HA 0.722 5.182 4.460 -0.000 0.000 0.324 3065 C C 0.693 175.787 174.990 0.173 0.000 1.170 3065 C CA -0.344 58.775 59.018 0.168 0.000 1.361 3065 C CB 1.014 28.851 27.740 0.161 0.000 1.977 3065 C HN 1.049 nan 8.230 nan 0.000 0.459 3066 S N 3.575 119.388 115.700 0.187 0.000 2.584 3066 S HA 0.367 4.837 4.470 -0.000 0.000 0.270 3066 S C 0.900 175.654 174.600 0.257 0.000 1.346 3066 S CA 0.472 58.771 58.200 0.166 0.000 1.018 3066 S CB 1.149 64.414 63.200 0.109 0.000 0.899 3066 S HN 1.037 nan 8.310 nan 0.000 0.542 3067 T N -2.262 112.405 114.554 0.188 0.000 2.959 3067 T HA 0.551 4.901 4.350 -0.000 0.000 0.254 3067 T C 1.172 175.957 174.700 0.142 0.000 1.003 3067 T CA 0.287 62.529 62.100 0.236 0.000 0.950 3067 T CB -0.734 68.217 68.868 0.138 0.000 1.090 3067 T HN 1.926 nan 8.240 nan 0.000 0.503 3068 G N 1.691 110.501 108.800 0.016 0.000 2.782 3068 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.228 3068 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.228 3068 G C -0.606 174.284 174.900 -0.016 0.000 1.372 3068 G CA -0.510 44.552 45.100 -0.063 0.000 0.862 3068 G HN 0.638 nan 8.290 nan 0.000 0.547 3069 I N 2.185 122.736 120.570 -0.032 0.000 2.371 3069 I HA 0.533 4.703 4.170 -0.000 0.000 0.290 3069 I C 1.104 177.222 176.117 0.001 0.000 1.028 3069 I CA 1.155 62.448 61.300 -0.011 0.000 1.345 3069 I CB 0.671 38.657 38.000 -0.023 0.000 1.407 3069 I HN 1.989 nan 8.210 nan 0.000 0.501 3070 G N 3.895 112.703 108.800 0.014 0.000 2.619 3070 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.686 3070 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.686 3070 G C 0.485 175.396 174.900 0.017 0.000 1.256 3070 G CA -0.448 44.660 45.100 0.014 0.000 0.826 3070 G HN 0.893 nan 8.290 nan 0.000 0.619 3071 G N -0.015 108.790 108.800 0.010 0.000 2.408 3071 G HA2 0.153 4.113 3.960 -0.000 0.000 0.217 3071 G HA3 0.153 4.113 3.960 -0.000 0.000 0.217 3071 G C 0.114 175.023 174.900 0.015 0.000 1.150 3071 G CA 1.965 47.069 45.100 0.008 0.000 0.776 3071 G HN 0.675 nan 8.290 nan 0.000 0.542 3072 P HA -0.126 nan 4.420 nan 0.000 0.215 3072 P C 2.435 179.766 177.300 0.051 0.000 1.157 3072 P CA 2.347 65.453 63.100 0.009 0.000 0.868 3072 P CB -0.181 31.519 31.700 0.000 0.000 0.788 3073 S N -2.181 113.566 115.700 0.078 0.000 2.387 3073 S HA -0.093 4.377 4.470 -0.000 0.000 0.226 3073 S C 1.946 176.685 174.600 0.233 0.000 1.026 3073 S CA 1.602 59.915 58.200 0.190 0.000 0.972 3073 S CB -1.927 61.341 63.200 0.114 0.000 0.814 3073 S HN 0.072 nan 8.310 nan 0.000 0.477 3074 T N 3.188 117.814 114.554 0.119 0.000 2.684 3074 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 3074 T C 2.354 177.053 174.700 -0.001 0.000 1.036 3074 T CA 1.982 64.120 62.100 0.065 0.000 1.148 3074 T CB -0.783 68.094 68.868 0.015 0.000 0.863 3074 T HN 0.792 nan 8.240 nan 0.000 0.436 3075 S N 1.402 117.107 115.700 0.008 0.000 2.368 3075 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 3075 S C 2.095 176.695 174.600 0.000 0.000 1.030 3075 S CA 0.899 59.106 58.200 0.012 0.000 0.999 3075 S CB -0.815 62.485 63.200 0.166 0.000 0.844 3075 S HN 0.511 nan 8.310 nan 0.000 0.459 3076 I N 2.393 122.950 120.570 -0.023 0.000 2.179 3076 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 3076 I C 3.137 179.130 176.117 -0.207 0.000 1.088 3076 I CA 1.255 62.481 61.300 -0.122 0.000 1.357 3076 I CB -0.749 37.091 38.000 -0.267 0.000 1.051 3076 I HN 0.449 nan 8.210 nan 0.000 0.409 3077 A N 0.403 123.077 122.820 -0.243 0.000 1.877 3077 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 3077 A C 2.428 179.979 177.584 -0.056 0.000 1.186 3077 A CA 1.862 53.767 52.037 -0.220 0.000 0.620 3077 A CB -1.018 17.955 19.000 -0.044 0.000 0.822 3077 A HN 0.235 nan 8.150 nan 0.000 0.443 3078 V N 0.265 120.120 119.914 -0.099 0.000 2.343 3078 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 3078 V C 2.642 178.661 176.094 -0.125 0.000 1.051 3078 V CA 2.480 64.633 62.300 -0.244 0.000 1.036 3078 V CB -0.769 30.685 31.823 -0.614 0.000 0.654 3078 V HN 0.774 nan 8.190 nan 0.000 0.451 3079 E N 0.958 121.102 120.200 -0.092 0.000 2.058 3079 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 3079 E C 2.087 178.711 176.600 0.041 0.000 0.997 3079 E CA 2.047 58.441 56.400 -0.009 0.000 0.801 3079 E CB -0.322 29.404 29.700 0.043 0.000 0.746 3079 E HN 0.678 nan 8.360 nan 0.000 0.450 3080 E N -0.528 119.687 120.200 0.026 0.000 2.107 3080 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 3080 E C 1.957 178.596 176.600 0.064 0.000 0.982 3080 E CA 0.605 57.028 56.400 0.039 0.000 0.809 3080 E CB -0.085 29.620 29.700 0.008 0.000 0.756 3080 E HN 0.189 nan 8.360 nan 0.000 0.459 3081 L N 0.907 122.192 121.223 0.103 0.000 2.079 3081 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 3081 L C 2.292 179.269 176.870 0.178 0.000 1.081 3081 L CA 1.750 56.684 54.840 0.158 0.000 0.752 3081 L CB -1.100 41.138 42.059 0.298 0.000 0.896 3081 L HN 0.060 nan 8.230 nan 0.000 0.433 3082 A N -1.601 121.363 122.820 0.240 0.000 1.930 3082 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 3082 A C 2.171 179.817 177.584 0.103 0.000 1.175 3082 A CA 1.197 53.355 52.037 0.202 0.000 0.627 3082 A CB -0.416 18.693 19.000 0.182 0.000 0.815 3082 A HN 0.514 nan 8.150 nan 0.000 0.443 3083 Q N -0.624 119.225 119.800 0.081 0.000 2.234 3083 Q HA -0.097 4.243 4.340 -0.000 0.000 0.206 3083 Q C 1.607 177.633 176.000 0.044 0.000 0.980 3083 Q CA 1.297 57.133 55.803 0.055 0.000 0.869 3083 Q CB -0.263 28.505 28.738 0.050 0.000 0.912 3083 Q HN 0.696 nan 8.270 nan 0.000 0.436 3084 L N -2.106 119.144 121.223 0.045 0.000 2.529 3084 L HA 0.185 4.525 4.340 -0.000 0.000 0.223 3084 L C 1.266 178.145 176.870 0.017 0.000 1.113 3084 L CA 0.531 55.388 54.840 0.028 0.000 0.861 3084 L CB 0.478 42.552 42.059 0.025 0.000 1.012 3084 L HN 0.377 nan 8.230 nan 0.000 0.461 3085 G N -0.427 108.386 108.800 0.022 0.000 2.260 3085 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.179 3085 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.179 3085 G C 0.221 175.109 174.900 -0.020 0.000 1.002 3085 G CA -0.728 44.375 45.100 0.006 0.000 0.677 3085 G HN 0.023 nan 8.290 nan 0.000 0.486 3086 I N 1.677 122.220 120.570 -0.044 0.000 2.598 3086 I HA 0.246 4.416 4.170 -0.000 0.000 0.284 3086 I C 1.257 177.302 176.117 -0.120 0.000 1.140 3086 I CA 0.374 61.563 61.300 -0.186 0.000 1.420 3086 I CB 0.856 38.620 38.000 -0.393 0.000 1.387 3086 I HN 0.112 nan 8.210 nan 0.000 0.553 3087 R N 3.222 123.636 120.500 -0.144 0.000 2.419 3087 R HA 0.194 4.534 4.340 -0.000 0.000 0.235 3087 R C -0.124 176.178 176.300 0.003 0.000 0.899 3087 R CA 0.191 56.295 56.100 0.008 0.000 1.048 3087 R CB 0.490 30.800 30.300 0.017 0.000 1.182 3087 R HN 0.509 nan 8.270 nan 0.000 0.544 3088 T N 1.327 115.747 114.554 -0.223 0.000 2.841 3088 T HA 0.582 4.932 4.350 -0.000 0.000 0.285 3088 T C -1.008 173.478 174.700 -0.358 0.000 0.991 3088 T CA -0.291 61.729 62.100 -0.133 0.000 0.966 3088 T CB 1.220 70.036 68.868 -0.087 0.000 0.962 3088 T HN -0.166 nan 8.240 nan 0.000 0.438 3089 F N 2.540 122.484 119.950 -0.009 0.000 2.493 3089 F HA 0.576 5.103 4.527 -0.000 0.000 0.329 3089 F C -0.293 175.501 175.800 -0.010 0.000 1.126 3089 F CA -1.075 56.919 58.000 -0.010 0.000 0.937 3089 F CB 1.416 40.406 39.000 -0.017 0.000 1.146 3089 F HN 0.226 nan 8.300 nan 0.000 0.442 3090 L N 4.257 125.556 121.223 0.126 0.000 2.316 3090 L HA 0.508 4.848 4.340 -0.000 0.000 0.280 3090 L C -0.103 176.813 176.870 0.076 0.000 1.006 3090 L CA -0.671 54.215 54.840 0.075 0.000 0.836 3090 L CB 1.743 43.816 42.059 0.024 0.000 1.221 3090 L HN 0.591 nan 8.230 nan 0.000 0.418 3091 R N 4.302 124.844 120.500 0.070 0.000 2.308 3091 R HA 0.450 4.790 4.340 -0.000 0.000 0.305 3091 R C -0.929 175.391 176.300 0.033 0.000 1.053 3091 R CA -0.416 55.717 56.100 0.054 0.000 0.957 3091 R CB 1.153 31.480 30.300 0.044 0.000 1.022 3091 R HN 0.491 nan 8.270 nan 0.000 0.461 3092 I N 4.744 125.331 120.570 0.029 0.000 2.410 3092 I HA 0.513 4.683 4.170 -0.000 0.000 0.286 3092 I C -0.714 175.415 176.117 0.020 0.000 1.009 3092 I CA -0.035 61.276 61.300 0.018 0.000 1.111 3092 I CB 1.105 39.110 38.000 0.008 0.000 1.262 3092 I HN 0.887 nan 8.210 nan 0.000 0.443 3093 G N 4.802 113.613 108.800 0.020 0.000 3.015 3093 G HA2 0.696 4.656 3.960 -0.000 0.000 0.281 3093 G HA3 0.696 4.656 3.960 -0.000 0.000 0.281 3093 G C -0.959 173.956 174.900 0.024 0.000 1.386 3093 G CA -0.407 44.706 45.100 0.022 0.000 0.959 3093 G HN 0.574 nan 8.290 nan 0.000 0.522 3094 T N -2.805 111.767 114.554 0.029 0.000 2.885 3094 T HA 0.723 5.073 4.350 -0.000 0.000 0.285 3094 T C -0.482 174.242 174.700 0.039 0.000 1.019 3094 T CA -0.656 61.465 62.100 0.034 0.000 1.010 3094 T CB 2.043 70.933 68.868 0.038 0.000 1.022 3094 T HN 0.739 nan 8.240 nan 0.000 0.466 3095 T N 0.279 114.852 114.554 0.031 0.000 2.894 3095 T HA 0.676 5.026 4.350 -0.000 0.000 0.309 3095 T C -0.369 174.337 174.700 0.010 0.000 1.208 3095 T CA -0.493 61.619 62.100 0.020 0.000 1.016 3095 T CB 1.392 70.262 68.868 0.003 0.000 1.192 3095 T HN 1.129 nan 8.240 nan 0.000 0.491 3096 G N 1.889 110.691 108.800 0.003 0.000 2.377 3096 G HA2 0.619 4.579 3.960 -0.000 0.000 0.316 3096 G HA3 0.619 4.579 3.960 -0.000 0.000 0.316 3096 G C 0.113 175.008 174.900 -0.009 0.000 1.115 3096 G CA -0.233 44.867 45.100 -0.002 0.000 0.952 3096 G HN 0.977 nan 8.290 nan 0.000 0.441 3097 A N 2.165 124.961 122.820 -0.040 0.000 2.407 3097 A HA 0.503 4.823 4.320 -0.000 0.000 0.248 3097 A C 0.939 178.484 177.584 -0.067 0.000 1.082 3097 A CA -0.161 51.824 52.037 -0.087 0.000 0.785 3097 A CB 0.193 19.119 19.000 -0.124 0.000 1.020 3097 A HN 1.363 nan 8.150 nan 0.000 0.489 3098 I N -2.082 118.428 120.570 -0.101 0.000 4.102 3098 I HA 0.271 4.441 4.170 -0.000 0.000 0.325 3098 I C -0.103 175.983 176.117 -0.051 0.000 1.471 3098 I CA -0.165 61.102 61.300 -0.054 0.000 1.133 3098 I CB 0.316 38.274 38.000 -0.070 0.000 1.184 3098 I HN 0.324 nan 8.210 nan 0.000 0.451 3099 Q N 1.754 121.487 119.800 -0.111 0.000 2.316 3099 Q HA 0.419 4.759 4.340 -0.000 0.000 0.264 3099 Q C -1.999 173.941 176.000 -0.099 0.000 0.987 3099 Q CA -1.915 53.833 55.803 -0.092 0.000 0.852 3099 Q CB 2.074 30.694 28.738 -0.197 0.000 1.287 3099 Q HN -0.048 nan 8.270 nan 0.000 0.448 3100 P HA -0.187 nan 4.420 nan 0.000 0.220 3100 P C 0.839 178.172 177.300 0.055 0.000 1.144 3100 P CA 1.496 64.624 63.100 0.047 0.000 0.800 3100 P CB 0.161 31.911 31.700 0.083 0.000 0.772 3101 H N -1.942 117.101 119.070 -0.046 0.000 2.563 3101 H HA 0.185 4.741 4.556 -0.000 0.000 0.264 3101 H C 0.555 175.840 175.328 -0.072 0.000 0.957 3101 H CA -0.044 55.984 56.048 -0.033 0.000 1.173 3101 H CB -0.577 29.183 29.762 -0.003 0.000 1.420 3101 H HN 0.132 nan 8.280 nan 0.000 0.551 3102 I N 3.975 124.220 120.570 -0.543 0.000 2.291 3102 I HA 0.092 4.262 4.170 -0.000 0.000 0.292 3102 I C -0.195 175.810 176.117 -0.186 0.000 1.064 3102 I CA -0.560 60.468 61.300 -0.454 0.000 1.269 3102 I CB 0.513 38.134 38.000 -0.632 0.000 1.418 3102 I HN 0.248 nan 8.210 nan 0.000 0.485 3103 N N 5.170 123.824 118.700 -0.076 0.000 2.530 3103 N HA 0.518 5.258 4.740 -0.000 0.000 0.283 3103 N C -0.279 175.215 175.510 -0.026 0.000 1.238 3103 N CA -1.013 52.015 53.050 -0.037 0.000 0.971 3103 N CB 0.906 39.388 38.487 -0.008 0.000 1.195 3103 N HN 0.269 nan 8.380 nan 0.000 0.583 3104 V N -2.941 116.962 119.914 -0.018 0.000 2.585 3104 V HA 0.524 4.644 4.120 -0.000 0.000 0.296 3104 V C 1.277 177.358 176.094 -0.021 0.000 1.035 3104 V CA 0.345 62.636 62.300 -0.016 0.000 1.084 3104 V CB -0.275 31.543 31.823 -0.010 0.000 0.953 3104 V HN 1.199 nan 8.190 nan 0.000 0.483 3105 G N 2.767 111.553 108.800 -0.023 0.000 2.218 3105 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 3105 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 3105 G C -0.148 174.729 174.900 -0.040 0.000 0.994 3105 G CA 0.085 45.154 45.100 -0.051 0.000 0.637 3105 G HN 0.862 nan 8.290 nan 0.000 0.505 3106 D N 0.247 120.651 120.400 0.006 0.000 2.339 3106 D HA 0.503 5.143 4.640 -0.000 0.000 0.245 3106 D C 0.474 176.818 176.300 0.075 0.000 1.115 3106 D CA -0.000 54.035 54.000 0.059 0.000 0.917 3106 D CB 1.827 42.700 40.800 0.121 0.000 1.192 3106 D HN 0.161 nan 8.370 nan 0.000 0.428 3107 V N 2.413 122.387 119.914 0.101 0.000 2.398 3107 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 3107 V C 0.026 176.174 176.094 0.089 0.000 1.026 3107 V CA -0.680 61.675 62.300 0.091 0.000 0.868 3107 V CB 1.126 33.008 31.823 0.098 0.000 0.982 3107 V HN 0.273 nan 8.190 nan 0.000 0.443 3108 L N 5.634 126.894 121.223 0.063 0.000 2.325 3108 L HA 0.608 4.948 4.340 -0.000 0.000 0.281 3108 L C -0.696 176.192 176.870 0.031 0.000 1.004 3108 L CA -0.759 54.114 54.840 0.056 0.000 0.823 3108 L CB 1.938 44.013 42.059 0.026 0.000 1.236 3108 L HN 0.329 nan 8.230 nan 0.000 0.415 3109 V N 1.872 121.805 119.914 0.030 0.000 2.370 3109 V HA 0.300 4.420 4.120 -0.000 0.000 0.279 3109 V C 0.369 176.470 176.094 0.012 0.000 1.029 3109 V CA -0.378 61.929 62.300 0.013 0.000 0.870 3109 V CB 1.627 33.451 31.823 0.003 0.000 0.984 3109 V HN 0.719 nan 8.190 nan 0.000 0.451 3110 T N 3.666 118.223 114.554 0.004 0.000 2.743 3110 T HA 0.218 4.568 4.350 -0.000 0.000 0.293 3110 T C 1.338 176.043 174.700 0.007 0.000 0.945 3110 T CA 0.179 62.279 62.100 -0.000 0.000 1.030 3110 T CB 1.279 70.141 68.868 -0.010 0.000 0.912 3110 T HN 0.971 nan 8.240 nan 0.000 0.483 3111 T N 1.067 115.628 114.554 0.012 0.000 2.852 3111 T HA 0.450 4.800 4.350 -0.000 0.000 0.256 3111 T C 0.769 175.481 174.700 0.020 0.000 1.038 3111 T CA 0.298 62.413 62.100 0.026 0.000 1.141 3111 T CB 0.134 69.023 68.868 0.036 0.000 0.869 3111 T HN 0.735 nan 8.240 nan 0.000 0.439 3112 A N 0.045 122.867 122.820 0.003 0.000 2.610 3112 A HA 0.695 5.015 4.320 -0.000 0.000 0.291 3112 A C -1.031 176.537 177.584 -0.027 0.000 1.086 3112 A CA -0.839 51.194 52.037 -0.005 0.000 0.677 3112 A CB 1.479 20.474 19.000 -0.008 0.000 1.278 3112 A HN 0.226 nan 8.150 nan 0.000 0.414 3113 S N -0.097 115.585 115.700 -0.030 0.000 2.503 3113 S HA 0.540 5.010 4.470 -0.000 0.000 0.301 3113 S C -0.334 174.217 174.600 -0.080 0.000 1.087 3113 S CA -0.542 57.621 58.200 -0.062 0.000 1.042 3113 S CB 1.625 64.796 63.200 -0.048 0.000 1.043 3113 S HN 0.849 nan 8.310 nan 0.000 0.489 3114 V N 3.812 123.629 119.914 -0.162 0.000 2.450 3114 V HA 0.093 4.213 4.120 -0.000 0.000 0.281 3114 V C 0.722 176.729 176.094 -0.146 0.000 1.019 3114 V CA 0.219 62.387 62.300 -0.221 0.000 1.062 3114 V CB -0.525 30.970 31.823 -0.547 0.000 0.979 3114 V HN 0.686 nan 8.190 nan 0.000 0.477 3115 R N 5.438 125.908 120.500 -0.049 0.000 2.612 3115 R HA 0.294 4.634 4.340 -0.000 0.000 0.273 3115 R C 0.128 176.459 176.300 0.051 0.000 1.376 3115 R CA -0.091 56.017 56.100 0.014 0.000 1.171 3115 R CB 0.035 30.369 30.300 0.057 0.000 1.151 3115 R HN 0.680 nan 8.270 nan 0.000 0.560 3116 L N 2.381 123.634 121.223 0.050 0.000 2.912 3116 L HA 0.127 4.467 4.340 -0.000 0.000 0.240 3116 L C 0.361 177.310 176.870 0.131 0.000 1.262 3116 L CA -0.245 54.685 54.840 0.150 0.000 1.058 3116 L CB -0.560 41.621 42.059 0.204 0.000 1.383 3116 L HN 0.551 nan 8.230 nan 0.000 0.512 3117 D N -1.349 119.106 120.400 0.092 0.000 2.627 3117 D HA 0.336 4.976 4.640 -0.000 0.000 0.259 3117 D C 0.757 177.105 176.300 0.081 0.000 1.164 3117 D CA -0.160 53.882 54.000 0.070 0.000 1.087 3117 D CB 1.734 42.558 40.800 0.041 0.000 1.217 3117 D HN -0.079 nan 8.370 nan 0.000 0.630 3118 G N -1.481 107.349 108.800 0.048 0.000 2.692 3118 G HA2 0.273 4.233 3.960 -0.000 0.000 0.201 3118 G HA3 0.273 4.233 3.960 -0.000 0.000 0.201 3118 G C 1.234 176.118 174.900 -0.026 0.000 1.063 3118 G CA 0.637 45.768 45.100 0.051 0.000 0.790 3118 G HN 0.605 nan 8.290 nan 0.000 0.599 3119 A N 1.749 124.507 122.820 -0.103 0.000 1.969 3119 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 3119 A C 2.641 180.286 177.584 0.101 0.000 1.169 3119 A CA 2.377 54.301 52.037 -0.188 0.000 0.635 3119 A CB -0.611 18.350 19.000 -0.065 0.000 0.810 3119 A HN 0.784 nan 8.150 nan 0.000 0.445 3120 S N 0.148 115.938 115.700 0.151 0.000 2.399 3120 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 3120 S C 1.680 176.429 174.600 0.247 0.000 1.022 3120 S CA 1.430 59.766 58.200 0.226 0.000 0.983 3120 S CB -0.701 62.581 63.200 0.136 0.000 0.803 3120 S HN 0.437 nan 8.310 nan 0.000 0.480 3121 L N 0.719 122.069 121.223 0.212 0.000 2.465 3121 L HA 0.054 4.394 4.340 -0.000 0.000 0.224 3121 L C 2.214 179.185 176.870 0.169 0.000 1.145 3121 L CA 0.907 55.861 54.840 0.189 0.000 0.834 3121 L CB -0.612 41.555 42.059 0.179 0.000 0.944 3121 L HN 0.498 nan 8.230 nan 0.000 0.451 3122 H N -1.968 117.046 119.070 -0.094 0.000 2.539 3122 H HA 0.055 4.611 4.556 -0.000 0.000 0.267 3122 H C 1.217 176.193 175.328 -0.586 0.000 0.982 3122 H CA 0.504 56.346 56.048 -0.343 0.000 1.146 3122 H CB 0.472 29.957 29.762 -0.460 0.000 1.382 3122 H HN 0.351 nan 8.280 nan 0.000 0.577 3123 F N -0.232 119.745 119.950 0.045 0.000 2.667 3123 F HA 0.442 4.969 4.527 0.000 0.000 0.288 3123 F C 0.806 176.526 175.800 -0.134 0.000 1.086 3123 F CA -0.028 57.940 58.000 -0.052 0.000 1.297 3123 F CB 1.105 40.060 39.000 -0.075 0.000 1.059 3123 F HN -0.034 nan 8.300 nan 0.000 0.624 3124 A N 0.381 123.232 122.820 0.052 0.000 2.594 3124 A HA 0.602 4.922 4.320 -0.000 0.000 0.296 3124 A C -2.822 174.790 177.584 0.046 0.000 1.061 3124 A CA -1.346 50.652 52.037 -0.065 0.000 0.689 3124 A CB 0.609 19.392 19.000 -0.361 0.000 1.280 3124 A HN -0.178 nan 8.150 nan 0.000 0.406 3125 P HA 0.137 nan 4.420 nan 0.000 0.272 3125 P C 0.827 178.210 177.300 0.139 0.000 1.240 3125 P CA -0.237 62.917 63.100 0.090 0.000 0.791 3125 P CB 0.460 32.207 31.700 0.079 0.000 0.978 3126 M N 1.175 120.843 119.600 0.114 0.000 2.346 3126 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 3126 M C 1.402 177.776 176.300 0.124 0.000 1.064 3126 M CA 1.897 57.267 55.300 0.117 0.000 1.083 3126 M CB -1.156 31.498 32.600 0.091 0.000 1.399 3126 M HN 0.318 nan 8.290 nan 0.000 0.435 3127 E N -1.205 119.070 120.200 0.124 0.000 2.338 3127 E HA -0.039 4.311 4.350 -0.000 0.000 0.197 3127 E C 0.108 176.779 176.600 0.120 0.000 1.007 3127 E CA 0.322 56.784 56.400 0.103 0.000 0.849 3127 E CB -0.298 29.455 29.700 0.088 0.000 0.774 3127 E HN 0.455 nan 8.360 nan 0.000 0.506 3128 F N 2.472 122.443 119.950 0.036 0.000 2.456 3128 F HA 0.173 4.700 4.527 -0.000 0.000 0.358 3128 F C -1.969 173.849 175.800 0.031 0.000 1.095 3128 F CA -2.833 55.188 58.000 0.035 0.000 1.216 3128 F CB 0.654 39.680 39.000 0.043 0.000 1.125 3128 F HN -0.125 nan 8.300 nan 0.000 0.549 3129 P HA 0.164 nan 4.420 nan 0.000 0.280 3129 P C -1.281 176.038 177.300 0.031 0.000 1.244 3129 P CA -0.429 62.594 63.100 -0.128 0.000 0.784 3129 P CB 1.287 32.848 31.700 -0.233 0.000 0.913 3130 A N 3.891 126.754 122.820 0.073 0.000 3.037 3130 A HA 0.272 4.592 4.320 -0.000 0.000 0.272 3130 A C 0.197 177.807 177.584 0.044 0.000 1.723 3130 A CA -0.339 51.752 52.037 0.089 0.000 1.413 3130 A CB -0.928 18.106 19.000 0.058 0.000 1.112 3130 A HN 0.463 nan 8.150 nan 0.000 0.606 3131 V N 2.085 122.027 119.914 0.048 0.000 2.427 3131 V HA 0.683 4.803 4.120 -0.000 0.000 0.286 3131 V C 0.586 176.710 176.094 0.049 0.000 1.034 3131 V CA -0.300 62.016 62.300 0.027 0.000 0.893 3131 V CB 1.297 33.114 31.823 -0.009 0.000 0.982 3131 V HN 0.917 nan 8.190 nan 0.000 0.452 3132 A N 5.238 128.085 122.820 0.044 0.000 2.425 3132 A HA 0.271 4.591 4.320 -0.000 0.000 0.249 3132 A C 0.390 178.020 177.584 0.077 0.000 1.084 3132 A CA -0.167 51.901 52.037 0.051 0.000 0.781 3132 A CB 0.132 19.153 19.000 0.036 0.000 1.019 3132 A HN 0.998 nan 8.150 nan 0.000 0.490 3133 D N 1.402 121.850 120.400 0.080 0.000 2.488 3133 D HA -0.086 4.554 4.640 -0.000 0.000 0.238 3133 D C 0.652 177.025 176.300 0.122 0.000 1.138 3133 D CA 0.060 54.123 54.000 0.106 0.000 0.873 3133 D CB 0.260 41.113 40.800 0.089 0.000 1.183 3133 D HN 0.459 nan 8.370 nan 0.000 0.458 3134 F N 4.079 124.039 119.950 0.016 0.000 2.102 3134 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 3134 F C 2.168 177.974 175.800 0.010 0.000 1.105 3134 F CA 1.722 59.728 58.000 0.010 0.000 1.239 3134 F CB -0.418 38.586 39.000 0.007 0.000 0.991 3134 F HN 0.528 nan 8.300 nan 0.000 0.474 3135 A N -0.430 122.366 122.820 -0.040 0.000 1.883 3135 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 3135 A C 2.386 179.877 177.584 -0.154 0.000 1.186 3135 A CA 1.888 53.845 52.037 -0.133 0.000 0.624 3135 A CB -1.681 17.320 19.000 0.001 0.000 0.822 3135 A HN 0.572 nan 8.150 nan 0.000 0.444 3136 C N -1.009 118.246 119.300 -0.075 0.000 2.429 3136 C HA -0.085 4.374 4.460 -0.000 0.000 0.277 3136 C C 3.058 177.994 174.990 -0.090 0.000 1.262 3136 C CA 1.566 60.550 59.018 -0.057 0.000 1.733 3136 C CB -1.551 26.186 27.740 -0.004 0.000 2.010 3136 C HN 0.666 nan 8.230 nan 0.000 0.483 3137 T N 0.500 114.985 114.554 -0.115 0.000 2.746 3137 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 3137 T C 1.774 176.360 174.700 -0.191 0.000 1.039 3137 T CA 2.097 64.124 62.100 -0.122 0.000 1.142 3137 T CB -0.556 68.259 68.868 -0.088 0.000 0.866 3137 T HN 0.599 nan 8.240 nan 0.000 0.444 3138 T N 2.234 116.580 114.554 -0.347 0.000 2.652 3138 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 3138 T C 2.453 177.039 174.700 -0.190 0.000 1.039 3138 T CA 1.283 63.174 62.100 -0.349 0.000 1.153 3138 T CB -0.693 67.853 68.868 -0.537 0.000 0.863 3138 T HN 0.447 nan 8.240 nan 0.000 0.428 3139 A N 1.088 123.813 122.820 -0.158 0.000 1.917 3139 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 3139 A C 2.328 179.864 177.584 -0.080 0.000 1.182 3139 A CA 1.416 53.394 52.037 -0.100 0.000 0.633 3139 A CB -0.910 18.042 19.000 -0.079 0.000 0.819 3139 A HN 0.484 nan 8.150 nan 0.000 0.448 3140 L N -0.837 120.339 121.223 -0.077 0.000 2.056 3140 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 3140 L C 2.544 179.382 176.870 -0.054 0.000 1.078 3140 L CA 0.934 55.740 54.840 -0.057 0.000 0.749 3140 L CB -0.486 41.546 42.059 -0.044 0.000 0.901 3140 L HN 0.247 nan 8.230 nan 0.000 0.433 3141 V N -0.140 119.736 119.914 -0.064 0.000 2.295 3141 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 3141 V C 2.367 178.430 176.094 -0.051 0.000 1.049 3141 V CA 1.909 64.177 62.300 -0.053 0.000 1.024 3141 V CB -0.492 31.296 31.823 -0.059 0.000 0.648 3141 V HN 0.450 nan 8.190 nan 0.000 0.447 3142 E N 0.141 120.305 120.200 -0.060 0.000 2.077 3142 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 3142 E C 2.299 178.871 176.600 -0.047 0.000 0.989 3142 E CA 1.273 57.643 56.400 -0.051 0.000 0.800 3142 E CB -0.329 29.337 29.700 -0.056 0.000 0.746 3142 E HN 0.601 nan 8.360 nan 0.000 0.452 3143 A N 1.269 124.058 122.820 -0.052 0.000 1.969 3143 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 3143 A C 2.336 179.885 177.584 -0.058 0.000 1.169 3143 A CA 1.470 53.475 52.037 -0.054 0.000 0.635 3143 A CB -0.444 18.522 19.000 -0.057 0.000 0.810 3143 A HN 0.287 nan 8.150 nan 0.000 0.445 3144 A N -0.320 122.470 122.820 -0.051 0.000 1.930 3144 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 3144 A C 2.112 179.678 177.584 -0.030 0.000 1.175 3144 A CA 1.788 53.800 52.037 -0.042 0.000 0.627 3144 A CB -0.360 18.625 19.000 -0.025 0.000 0.815 3144 A HN 0.511 nan 8.150 nan 0.000 0.443 3145 K N -0.494 119.887 120.400 -0.031 0.000 2.217 3145 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 3145 K C 2.226 178.812 176.600 -0.024 0.000 1.051 3145 K CA 1.181 57.453 56.287 -0.024 0.000 0.952 3145 K CB -0.131 32.353 32.500 -0.026 0.000 0.736 3145 K HN 0.409 nan 8.250 nan 0.000 0.453 3146 S N 0.777 116.458 115.700 -0.032 0.000 2.383 3146 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 3146 S C 1.732 176.312 174.600 -0.033 0.000 1.026 3146 S CA 1.050 59.230 58.200 -0.032 0.000 0.981 3146 S CB -0.108 63.069 63.200 -0.039 0.000 0.818 3146 S HN 0.406 nan 8.310 nan 0.000 0.472 3147 I N 1.085 121.628 120.570 -0.046 0.000 3.419 3147 I HA 0.309 4.478 4.170 -0.000 0.000 0.286 3147 I C 0.979 177.095 176.117 -0.002 0.000 1.268 3147 I CA 0.997 62.268 61.300 -0.048 0.000 1.414 3147 I CB -0.303 37.619 38.000 -0.131 0.000 1.074 3147 I HN 0.381 nan 8.210 nan 0.000 0.457 3148 G N 1.605 110.406 108.800 0.003 0.000 2.353 3148 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.294 3148 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.294 3148 G C 0.225 175.164 174.900 0.066 0.000 1.077 3148 G CA 0.165 45.278 45.100 0.023 0.000 1.098 3148 G HN 0.854 nan 8.290 nan 0.000 0.511 3149 A N 0.443 123.312 122.820 0.083 0.000 2.295 3149 A HA 0.857 5.177 4.320 -0.000 0.000 0.318 3149 A C 0.853 178.467 177.584 0.051 0.000 1.134 3149 A CA 0.281 52.414 52.037 0.159 0.000 0.827 3149 A CB 0.742 19.896 19.000 0.258 0.000 1.136 3149 A HN 0.994 nan 8.150 nan 0.000 0.493 3150 T N 2.829 117.401 114.554 0.030 0.000 2.754 3150 T HA 0.335 4.685 4.350 -0.000 0.000 0.282 3150 T C 0.039 174.708 174.700 -0.052 0.000 0.923 3150 T CA 0.771 62.854 62.100 -0.029 0.000 1.164 3150 T CB -0.523 68.344 68.868 -0.001 0.000 0.873 3150 T HN 0.586 nan 8.240 nan 0.000 0.537 3151 T N 5.001 119.461 114.554 -0.156 0.000 2.807 3151 T HA 0.369 4.719 4.350 -0.000 0.000 0.279 3151 T C -0.443 174.072 174.700 -0.309 0.000 0.993 3151 T CA -0.772 61.251 62.100 -0.128 0.000 0.970 3151 T CB 0.866 69.697 68.868 -0.062 0.000 0.950 3151 T HN 0.542 nan 8.240 nan 0.000 0.441 3152 H N 1.143 120.218 119.070 0.009 0.000 2.538 3152 H HA 0.583 5.139 4.556 -0.000 0.000 0.353 3152 H C -0.939 174.393 175.328 0.006 0.000 1.109 3152 H CA -0.633 55.423 56.048 0.013 0.000 1.192 3152 H CB 2.028 31.788 29.762 -0.003 0.000 1.555 3152 H HN 0.283 nan 8.280 nan 0.000 0.518 3153 V N 2.069 122.053 119.914 0.117 0.000 2.487 3153 V HA 0.697 4.817 4.120 -0.000 0.000 0.298 3153 V C 0.485 176.619 176.094 0.066 0.000 1.028 3153 V CA -0.295 62.045 62.300 0.067 0.000 0.860 3153 V CB 1.358 33.205 31.823 0.039 0.000 0.991 3153 V HN 1.099 nan 8.190 nan 0.000 0.427 3154 G N 2.936 111.761 108.800 0.043 0.000 2.441 3154 G HA2 0.484 4.444 3.960 -0.000 0.000 0.225 3154 G HA3 0.484 4.444 3.960 -0.000 0.000 0.225 3154 G C -0.895 174.007 174.900 0.004 0.000 1.200 3154 G CA 0.160 45.278 45.100 0.030 0.000 0.947 3154 G HN 1.254 nan 8.290 nan 0.000 0.484 3155 V N -1.392 118.515 119.914 -0.011 0.000 2.644 3155 V HA 0.871 4.991 4.120 -0.000 0.000 0.295 3155 V C -0.228 175.816 176.094 -0.085 0.000 1.053 3155 V CA -0.177 62.098 62.300 -0.041 0.000 0.987 3155 V CB 1.256 33.056 31.823 -0.039 0.000 1.006 3155 V HN 0.858 nan 8.190 nan 0.000 0.472 3156 T N 3.908 118.395 114.554 -0.111 0.000 2.848 3156 T HA 0.722 5.072 4.350 -0.000 0.000 0.285 3156 T C 0.011 174.577 174.700 -0.223 0.000 0.995 3156 T CA 0.101 62.110 62.100 -0.152 0.000 0.970 3156 T CB 1.435 70.246 68.868 -0.095 0.000 0.976 3156 T HN 1.337 nan 8.240 nan 0.000 0.441 3157 A N 2.600 125.214 122.820 -0.344 0.000 2.396 3157 A HA 0.538 4.858 4.320 -0.000 0.000 0.279 3157 A C 0.582 178.071 177.584 -0.159 0.000 1.165 3157 A CA -0.300 51.483 52.037 -0.423 0.000 0.824 3157 A CB 0.104 18.651 19.000 -0.755 0.000 1.100 3157 A HN 0.646 nan 8.150 nan 0.000 0.516 3158 S N 2.575 118.205 115.700 -0.116 0.000 2.474 3158 S HA 0.465 4.935 4.470 -0.000 0.000 0.320 3158 S C 0.035 174.631 174.600 -0.007 0.000 1.067 3158 S CA -0.331 57.847 58.200 -0.037 0.000 1.127 3158 S CB 0.165 63.343 63.200 -0.036 0.000 0.971 3158 S HN 0.919 nan 8.310 nan 0.000 0.472 3159 S N 3.096 118.797 115.700 0.002 0.000 2.578 3159 S HA 0.346 4.816 4.470 -0.000 0.000 0.283 3159 S C 0.506 175.082 174.600 -0.040 0.000 1.195 3159 S CA -0.574 57.607 58.200 -0.032 0.000 1.050 3159 S CB 1.102 64.221 63.200 -0.134 0.000 1.012 3159 S HN 0.719 nan 8.310 nan 0.000 0.511 3160 D N 1.628 122.007 120.400 -0.034 0.000 2.355 3160 D HA 0.132 4.772 4.640 -0.000 0.000 0.218 3160 D C 0.446 176.725 176.300 -0.036 0.000 1.004 3160 D CA 0.687 54.676 54.000 -0.018 0.000 0.880 3160 D CB 0.232 41.040 40.800 0.013 0.000 0.911 3160 D HN 0.693 nan 8.370 nan 0.000 0.528 3161 T N -3.830 110.666 114.554 -0.096 0.000 2.900 3161 T HA 0.269 4.618 4.350 -0.000 0.000 0.295 3161 T C 0.534 175.167 174.700 -0.111 0.000 1.044 3161 T CA -0.842 61.216 62.100 -0.069 0.000 0.995 3161 T CB 1.159 69.967 68.868 -0.101 0.000 1.072 3161 T HN -0.145 nan 8.240 nan 0.000 0.473 3162 F N 0.449 120.275 119.950 -0.207 0.000 2.259 3162 F HA 0.122 4.649 4.527 -0.000 0.000 0.298 3162 F C 1.089 176.561 175.800 -0.547 0.000 1.088 3162 F CA 1.034 58.795 58.000 -0.398 0.000 1.358 3162 F CB -0.070 38.638 39.000 -0.488 0.000 1.040 3162 F HN 0.704 nan 8.300 nan 0.000 0.505 3163 Y N 0.182 120.451 120.300 -0.051 0.000 2.296 3163 Y HA 0.122 4.672 4.550 -0.000 0.000 0.271 3163 Y C -0.491 175.247 175.900 -0.269 0.000 1.102 3163 Y CA 0.367 58.394 58.100 -0.121 0.000 1.147 3163 Y CB -1.925 36.530 38.460 -0.008 0.000 1.070 3163 Y HN -0.206 nan 8.280 nan 0.000 0.495 3164 P HA -0.065 nan 4.420 nan 0.000 0.217 3164 P C 1.546 178.565 177.300 -0.469 0.000 1.151 3164 P CA 2.103 65.065 63.100 -0.231 0.000 0.828 3164 P CB -0.181 31.434 31.700 -0.142 0.000 0.788 3165 G N 0.331 108.734 108.800 -0.660 0.000 2.448 3165 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 3165 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 3165 G C 1.370 175.845 174.900 -0.708 0.000 1.127 3165 G CA 0.353 44.801 45.100 -1.086 0.000 0.766 3165 G HN 0.376 nan 8.290 nan 0.000 0.552 3166 Q N -0.254 119.107 119.800 -0.732 0.000 2.222 3166 Q HA 0.209 4.549 4.340 -0.000 0.000 0.206 3166 Q C -0.221 175.426 176.000 -0.588 0.000 0.877 3166 Q CA -0.269 54.841 55.803 -1.155 0.000 0.958 3166 Q CB 0.384 28.319 28.738 -1.339 0.000 1.075 3166 Q HN 0.595 nan 8.270 nan 0.000 0.483 3167 E N 1.772 121.773 120.200 -0.331 0.000 2.369 3167 E HA -0.230 4.120 4.350 -0.000 0.000 0.165 3167 E C -1.093 175.359 176.600 -0.246 0.000 1.622 3167 E CA 0.222 56.491 56.400 -0.217 0.000 0.660 3167 E CB -0.282 29.436 29.700 0.030 0.000 1.085 3167 E HN 0.332 nan 8.360 nan 0.000 0.346 3168 R N 1.306 121.628 120.500 -0.298 0.000 2.387 3168 R HA 0.278 4.618 4.340 -0.000 0.000 0.314 3168 R C 0.090 176.257 176.300 -0.221 0.000 0.958 3168 R CA -0.435 55.583 56.100 -0.135 0.000 0.846 3168 R CB 0.713 31.023 30.300 0.016 0.000 1.147 3168 R HN 0.259 nan 8.270 nan 0.000 0.447 3169 Y N 0.079 120.418 120.300 0.065 0.000 2.507 3169 Y HA -0.028 4.522 4.550 -0.000 0.000 0.263 3169 Y C 0.787 176.716 175.900 0.048 0.000 1.093 3169 Y CA -0.156 57.974 58.100 0.050 0.000 1.285 3169 Y CB 0.469 38.949 38.460 0.034 0.000 1.115 3169 Y HN 0.542 nan 8.280 nan 0.000 0.533 3170 D N 1.634 122.150 120.400 0.193 0.000 2.597 3170 D HA 0.041 4.681 4.640 -0.000 0.000 0.228 3170 D C 0.235 176.594 176.300 0.099 0.000 1.120 3170 D CA 0.315 54.397 54.000 0.137 0.000 1.083 3170 D CB -0.473 40.410 40.800 0.138 0.000 1.116 3170 D HN 0.263 nan 8.370 nan 0.000 0.487 3171 T N -3.040 111.542 114.554 0.047 0.000 2.716 3171 T HA 0.229 4.579 4.350 -0.000 0.000 0.286 3171 T C 0.819 175.524 174.700 0.007 0.000 1.052 3171 T CA -0.958 61.124 62.100 -0.031 0.000 1.024 3171 T CB 0.716 69.541 68.868 -0.071 0.000 1.349 3171 T HN 0.125 nan 8.240 nan 0.000 0.525 3172 Y N 1.374 121.605 120.300 -0.115 0.000 2.114 3172 Y HA -0.127 4.423 4.550 -0.000 0.000 0.284 3172 Y C 2.800 178.678 175.900 -0.037 0.000 1.143 3172 Y CA 2.758 60.814 58.100 -0.074 0.000 1.135 3172 Y CB -0.254 38.153 38.460 -0.088 0.000 0.980 3172 Y HN 0.729 nan 8.280 nan 0.000 0.499 3173 S N -1.305 114.311 115.700 -0.140 0.000 2.439 3173 S HA 0.196 4.666 4.470 -0.000 0.000 0.224 3173 S C 1.833 176.381 174.600 -0.086 0.000 1.029 3173 S CA 0.574 58.658 58.200 -0.193 0.000 0.946 3173 S CB -0.146 63.031 63.200 -0.038 0.000 0.797 3173 S HN 0.979 nan 8.310 nan 0.000 0.504 3174 G N 2.035 110.825 108.800 -0.016 0.000 2.184 3174 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 3174 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 3174 G C 0.066 175.056 174.900 0.150 0.000 0.975 3174 G CA 0.333 45.474 45.100 0.069 0.000 0.642 3174 G HN 1.000 nan 8.290 nan 0.000 0.536 3175 R N -0.952 119.595 120.500 0.078 0.000 2.668 3175 R HA 0.804 5.144 4.340 -0.000 0.000 0.279 3175 R C -0.837 175.474 176.300 0.019 0.000 0.976 3175 R CA -0.962 55.201 56.100 0.105 0.000 0.978 3175 R CB 2.219 32.564 30.300 0.075 0.000 1.133 3175 R HN 0.224 nan 8.270 nan 0.000 0.484 3176 V N 2.901 122.840 119.914 0.041 0.000 2.487 3176 V HA 0.239 4.359 4.120 -0.000 0.000 0.298 3176 V C -0.075 176.076 176.094 0.096 0.000 1.028 3176 V CA -1.093 61.199 62.300 -0.014 0.000 0.860 3176 V CB 1.733 33.447 31.823 -0.182 0.000 0.991 3176 V HN 0.690 nan 8.190 nan 0.000 0.427 3177 V N 6.046 126.034 119.914 0.123 0.000 2.763 3177 V HA 0.065 4.185 4.120 -0.000 0.000 0.306 3177 V C 1.916 178.086 176.094 0.127 0.000 1.059 3177 V CA 0.823 63.202 62.300 0.132 0.000 1.138 3177 V CB 0.963 32.879 31.823 0.154 0.000 0.940 3177 V HN 1.010 nan 8.190 nan 0.000 0.489 3178 R N 4.682 125.226 120.500 0.073 0.000 2.159 3178 R HA -0.267 4.073 4.340 -0.000 0.000 0.252 3178 R C 2.231 178.525 176.300 -0.011 0.000 1.144 3178 R CA 2.894 59.015 56.100 0.036 0.000 0.961 3178 R CB -0.550 29.759 30.300 0.015 0.000 0.877 3178 R HN 0.824 nan 8.270 nan 0.000 0.444 3179 R N -0.765 119.691 120.500 -0.074 0.000 2.103 3179 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 3179 R C 1.274 177.342 176.300 -0.386 0.000 1.142 3179 R CA 2.160 58.091 56.100 -0.282 0.000 0.960 3179 R CB -0.235 29.799 30.300 -0.444 0.000 0.858 3179 R HN 0.426 nan 8.270 nan 0.000 0.439 3180 F N 0.100 120.079 119.950 0.047 0.000 2.695 3180 F HA 0.254 4.781 4.527 -0.000 0.000 0.303 3180 F C 0.530 176.352 175.800 0.037 0.000 1.091 3180 F CA -0.331 57.703 58.000 0.056 0.000 1.300 3180 F CB 0.403 39.435 39.000 0.054 0.000 1.071 3180 F HN -0.193 nan 8.300 nan 0.000 0.578 3181 K N 0.707 121.201 120.400 0.157 0.000 2.378 3181 K HA 0.344 4.664 4.320 -0.000 0.000 0.288 3181 K C 1.148 177.801 176.600 0.089 0.000 1.057 3181 K CA 0.812 57.193 56.287 0.157 0.000 0.971 3181 K CB 0.211 32.793 32.500 0.137 0.000 0.975 3181 K HN 0.343 nan 8.250 nan 0.000 0.475 3182 G N 2.398 111.267 108.800 0.115 0.000 2.179 3182 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.260 3182 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.260 3182 G C 0.820 175.693 174.900 -0.046 0.000 0.977 3182 G CA 0.838 45.959 45.100 0.036 0.000 0.641 3182 G HN 0.752 nan 8.290 nan 0.000 0.533 3183 S N -0.588 115.094 115.700 -0.031 0.000 2.402 3183 S HA 0.062 4.532 4.470 -0.000 0.000 0.229 3183 S C 2.247 176.665 174.600 -0.303 0.000 1.021 3183 S CA 1.626 59.681 58.200 -0.240 0.000 0.974 3183 S CB -0.260 62.959 63.200 0.033 0.000 0.800 3183 S HN 0.591 nan 8.310 nan 0.000 0.484 3184 M N 1.285 120.952 119.600 0.111 0.000 2.159 3184 M HA -0.075 4.405 4.480 -0.000 0.000 0.263 3184 M C 2.393 178.748 176.300 0.093 0.000 1.063 3184 M CA 1.822 57.284 55.300 0.271 0.000 1.110 3184 M CB -0.230 32.579 32.600 0.349 0.000 1.374 3184 M HN 0.486 nan 8.290 nan 0.000 0.411 3185 E N -0.021 120.189 120.200 0.016 0.000 2.150 3185 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 3185 E C 1.661 178.217 176.600 -0.074 0.000 0.985 3185 E CA 1.233 57.627 56.400 -0.011 0.000 0.814 3185 E CB 0.077 29.769 29.700 -0.013 0.000 0.752 3185 E HN 0.608 nan 8.360 nan 0.000 0.466 3186 E N -0.377 119.693 120.200 -0.217 0.000 2.047 3186 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 3186 E C 1.876 178.360 176.600 -0.192 0.000 0.987 3186 E CA 1.242 57.452 56.400 -0.316 0.000 0.799 3186 E CB -0.245 29.089 29.700 -0.610 0.000 0.752 3186 E HN 0.477 nan 8.360 nan 0.000 0.449 3187 W N 1.595 122.901 121.300 0.010 0.000 2.363 3187 W HA -0.158 4.502 4.660 -0.000 0.000 0.296 3187 W C 2.473 178.961 176.519 -0.052 0.000 1.212 3187 W CA 0.218 57.540 57.345 -0.038 0.000 1.260 3187 W CB -0.147 29.250 29.460 -0.105 0.000 1.131 3187 W HN 0.114 nan 8.180 nan 0.000 0.530 3188 Q N 0.529 120.417 119.800 0.147 0.000 2.020 3188 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 3188 Q C 2.562 178.601 176.000 0.064 0.000 0.982 3188 Q CA 1.762 57.614 55.803 0.081 0.000 0.838 3188 Q CB -0.707 28.065 28.738 0.057 0.000 0.899 3188 Q HN 0.309 nan 8.270 nan 0.000 0.423 3189 A N 0.651 123.495 122.820 0.040 0.000 1.978 3189 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 3189 A C 1.890 179.500 177.584 0.044 0.000 1.170 3189 A CA 1.381 53.433 52.037 0.025 0.000 0.636 3189 A CB -0.422 18.575 19.000 -0.005 0.000 0.810 3189 A HN 0.323 nan 8.150 nan 0.000 0.448 3190 M N -1.313 118.333 119.600 0.078 0.000 2.561 3190 M HA 0.174 4.654 4.480 -0.000 0.000 0.238 3190 M C 1.274 177.630 176.300 0.094 0.000 1.131 3190 M CA 0.711 56.072 55.300 0.102 0.000 1.046 3190 M CB 0.211 32.916 32.600 0.176 0.000 1.532 3190 M HN 0.608 nan 8.290 nan 0.000 0.497 3191 G N 0.954 109.804 108.800 0.082 0.000 2.143 3191 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.248 3191 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.248 3191 G C 0.042 174.971 174.900 0.050 0.000 0.991 3191 G CA -0.157 44.984 45.100 0.068 0.000 0.689 3191 G HN 0.325 nan 8.290 nan 0.000 0.522 3192 V N 1.198 121.143 119.914 0.052 0.000 2.655 3192 V HA 0.229 4.349 4.120 -0.000 0.000 0.300 3192 V C 1.823 177.874 176.094 -0.071 0.000 1.044 3192 V CA 0.992 63.278 62.300 -0.024 0.000 1.095 3192 V CB 1.295 33.087 31.823 -0.052 0.000 0.952 3192 V HN 0.392 nan 8.190 nan 0.000 0.485 3193 M N 2.920 122.456 119.600 -0.107 0.000 2.248 3193 M HA 0.113 4.592 4.480 -0.000 0.000 0.265 3193 M C 0.552 176.744 176.300 -0.179 0.000 1.079 3193 M CA 1.034 56.254 55.300 -0.133 0.000 1.150 3193 M CB 0.050 32.586 32.600 -0.107 0.000 1.366 3193 M HN 0.949 nan 8.290 nan 0.000 0.433 3194 N N -1.602 116.969 118.700 -0.215 0.000 2.823 3194 N HA 0.180 4.920 4.740 -0.000 0.000 0.251 3194 N C -1.970 173.365 175.510 -0.293 0.000 1.392 3194 N CA -0.653 52.269 53.050 -0.214 0.000 0.864 3194 N CB 1.040 39.459 38.487 -0.114 0.000 1.481 3194 N HN -0.105 nan 8.380 nan 0.000 0.508 3195 Y N -0.040 120.190 120.300 -0.116 0.000 2.342 3195 Y HA 0.460 5.010 4.550 -0.000 0.000 0.334 3195 Y C 0.520 176.341 175.900 -0.130 0.000 1.067 3195 Y CA -0.112 57.900 58.100 -0.148 0.000 1.128 3195 Y CB 1.341 39.689 38.460 -0.186 0.000 1.200 3195 Y HN 0.797 nan 8.280 nan 0.000 0.464 3196 E N 0.175 120.415 120.200 0.066 0.000 2.408 3196 E HA 0.536 4.886 4.350 -0.000 0.000 0.266 3196 E C -1.056 175.553 176.600 0.016 0.000 1.025 3196 E CA -0.724 55.691 56.400 0.026 0.000 0.881 3196 E CB 1.176 30.884 29.700 0.014 0.000 1.660 3196 E HN 0.454 nan 8.360 nan 0.000 0.458 3197 M N -0.556 119.055 119.600 0.019 0.000 2.327 3197 M HA 0.312 4.792 4.480 -0.000 0.000 0.365 3197 M C -0.201 176.107 176.300 0.012 0.000 0.992 3197 M CA 0.232 55.541 55.300 0.015 0.000 0.985 3197 M CB 0.713 33.334 32.600 0.036 0.000 1.673 3197 M HN 0.552 nan 8.290 nan 0.000 0.586 3198 E N -0.899 119.306 120.200 0.008 0.000 2.568 3198 E HA 0.073 4.423 4.350 -0.000 0.000 0.220 3198 E C 1.729 178.324 176.600 -0.009 0.000 0.869 3198 E CA 0.497 56.899 56.400 0.003 0.000 1.268 3198 E CB 0.427 30.134 29.700 0.011 0.000 1.252 3198 E HN 0.295 nan 8.360 nan 0.000 0.606 3199 S N 0.903 116.597 115.700 -0.010 0.000 2.368 3199 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 3199 S C 2.256 176.845 174.600 -0.019 0.000 1.030 3199 S CA 0.966 59.157 58.200 -0.016 0.000 0.999 3199 S CB -0.361 62.830 63.200 -0.016 0.000 0.844 3199 S HN 0.230 nan 8.310 nan 0.000 0.459 3200 A N 1.921 124.733 122.820 -0.013 0.000 1.908 3200 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 3200 A C 2.449 180.034 177.584 0.003 0.000 1.181 3200 A CA 2.283 54.320 52.037 0.001 0.000 0.627 3200 A CB -1.744 17.261 19.000 0.008 0.000 0.818 3200 A HN 0.587 nan 8.150 nan 0.000 0.445 3201 T N -0.056 114.493 114.554 -0.009 0.000 2.701 3201 T HA -0.118 4.232 4.350 -0.000 0.000 0.263 3201 T C 1.878 176.505 174.700 -0.122 0.000 1.040 3201 T CA 1.469 63.551 62.100 -0.030 0.000 1.147 3201 T CB -0.441 68.419 68.868 -0.014 0.000 0.865 3201 T HN 0.350 nan 8.240 nan 0.000 0.426 3202 L N 1.114 122.270 121.223 -0.112 0.000 1.989 3202 L HA -0.023 4.317 4.340 -0.000 0.000 0.211 3202 L C 2.188 178.966 176.870 -0.154 0.000 1.071 3202 L CA 1.729 56.471 54.840 -0.163 0.000 0.749 3202 L CB -0.709 41.290 42.059 -0.100 0.000 0.890 3202 L HN 0.245 nan 8.230 nan 0.000 0.431 3203 L N -1.383 119.796 121.223 -0.072 0.000 2.093 3203 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 3203 L C 2.334 179.201 176.870 -0.004 0.000 1.085 3203 L CA 1.544 56.368 54.840 -0.026 0.000 0.755 3203 L CB -1.154 40.910 42.059 0.009 0.000 0.904 3203 L HN 0.310 nan 8.230 nan 0.000 0.435 3204 T N 0.713 115.263 114.554 -0.007 0.000 2.701 3204 T HA -0.203 4.147 4.350 -0.000 0.000 0.263 3204 T C 1.873 176.497 174.700 -0.127 0.000 1.040 3204 T CA 1.851 63.974 62.100 0.038 0.000 1.147 3204 T CB -0.265 68.653 68.868 0.083 0.000 0.865 3204 T HN 0.430 nan 8.240 nan 0.000 0.426 3205 M N 0.300 119.689 119.600 -0.352 0.000 2.279 3205 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 3205 M C 2.219 178.244 176.300 -0.460 0.000 1.062 3205 M CA 1.510 56.359 55.300 -0.751 0.000 1.099 3205 M CB -1.079 30.575 32.600 -1.577 0.000 1.394 3205 M HN 0.187 nan 8.290 nan 0.000 0.426 3206 C N 1.157 120.274 119.300 -0.305 0.000 2.500 3206 C HA 0.200 4.660 4.460 -0.000 0.000 0.279 3206 C C 3.254 178.214 174.990 -0.052 0.000 1.288 3206 C CA 0.960 59.870 59.018 -0.181 0.000 1.710 3206 C CB -1.017 26.636 27.740 -0.144 0.000 2.052 3206 C HN 0.765 nan 8.230 nan 0.000 0.488 3207 A N 0.123 122.952 122.820 0.015 0.000 2.067 3207 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 3207 A C 2.126 179.781 177.584 0.117 0.000 1.158 3207 A CA 1.962 54.081 52.037 0.137 0.000 0.661 3207 A CB -0.449 18.720 19.000 0.281 0.000 0.801 3207 A HN 0.568 nan 8.150 nan 0.000 0.452 3208 S N -0.916 114.743 115.700 -0.069 0.000 2.528 3208 S HA 0.039 4.509 4.470 -0.000 0.000 0.219 3208 S C 1.260 175.807 174.600 -0.089 0.000 0.985 3208 S CA 0.502 58.572 58.200 -0.217 0.000 0.914 3208 S CB 0.136 63.124 63.200 -0.353 0.000 0.776 3208 S HN 0.725 nan 8.310 nan 0.000 0.526 3209 Q N -0.259 119.510 119.800 -0.051 0.000 2.118 3209 Q HA 0.309 4.649 4.340 -0.000 0.000 0.219 3209 Q C 0.690 176.698 176.000 0.012 0.000 0.794 3209 Q CA 0.058 55.849 55.803 -0.019 0.000 1.035 3209 Q CB 1.267 29.982 28.738 -0.039 0.000 1.177 3209 Q HN 0.466 nan 8.270 nan 0.000 0.478 3210 G N 1.433 110.250 108.800 0.029 0.000 2.147 3210 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 3210 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 3210 G C -0.117 174.821 174.900 0.063 0.000 1.005 3210 G CA 0.065 45.195 45.100 0.050 0.000 0.713 3210 G HN 0.249 nan 8.290 nan 0.000 0.515 3211 L N -0.160 121.101 121.223 0.063 0.000 2.322 3211 L HA 0.620 4.960 4.340 -0.000 0.000 0.279 3211 L C 1.009 177.950 176.870 0.119 0.000 1.036 3211 L CA -1.075 53.835 54.840 0.116 0.000 0.807 3211 L CB 1.247 43.381 42.059 0.125 0.000 1.226 3211 L HN 0.058 nan 8.230 nan 0.000 0.433 3212 R N 2.028 122.618 120.500 0.150 0.000 2.349 3212 R HA 0.764 5.104 4.340 -0.000 0.000 0.299 3212 R C -0.664 175.735 176.300 0.165 0.000 1.027 3212 R CA -0.465 55.709 56.100 0.124 0.000 0.958 3212 R CB 1.538 31.890 30.300 0.087 0.000 1.047 3212 R HN 0.732 nan 8.270 nan 0.000 0.468 3213 A N 1.348 124.237 122.820 0.116 0.000 2.520 3213 A HA 0.762 5.082 4.320 -0.000 0.000 0.298 3213 A C -0.864 176.760 177.584 0.067 0.000 1.051 3213 A CA -0.624 51.481 52.037 0.113 0.000 0.690 3213 A CB 2.228 21.270 19.000 0.071 0.000 1.281 3213 A HN 0.766 nan 8.150 nan 0.000 0.402 3214 G N -0.094 108.741 108.800 0.059 0.000 2.619 3214 G HA2 0.695 4.655 3.960 -0.000 0.000 0.296 3214 G HA3 0.695 4.655 3.960 -0.000 0.000 0.296 3214 G C -1.198 173.719 174.900 0.028 0.000 1.334 3214 G CA -0.546 44.572 45.100 0.030 0.000 0.934 3214 G HN 1.277 nan 8.290 nan 0.000 0.476 3215 M N 2.041 121.650 119.600 0.015 0.000 2.204 3215 M HA 0.713 5.193 4.480 -0.000 0.000 0.293 3215 M C -1.799 174.505 176.300 0.007 0.000 0.994 3215 M CA -0.921 54.386 55.300 0.013 0.000 0.925 3215 M CB 1.837 34.441 32.600 0.007 0.000 1.577 3215 M HN 0.657 nan 8.290 nan 0.000 0.439 3216 V N 4.369 124.289 119.914 0.009 0.000 2.789 3216 V HA 1.046 5.166 4.120 -0.000 0.000 0.311 3216 V C -1.545 174.557 176.094 0.014 0.000 1.073 3216 V CA 0.101 62.406 62.300 0.009 0.000 0.921 3216 V CB 1.892 33.717 31.823 0.003 0.000 1.009 3216 V HN 1.207 nan 8.190 nan 0.000 0.426 3217 A N 3.805 126.636 122.820 0.018 0.000 2.547 3217 A HA 0.871 5.190 4.320 -0.000 0.000 0.297 3217 A C -0.308 177.294 177.584 0.030 0.000 1.056 3217 A CA -0.094 51.956 52.037 0.021 0.000 0.688 3217 A CB 1.797 20.805 19.000 0.014 0.000 1.282 3217 A HN 1.541 nan 8.150 nan 0.000 0.400 3218 G N 0.287 109.107 108.800 0.034 0.000 2.332 3218 G HA2 0.527 4.487 3.960 -0.000 0.000 0.310 3218 G HA3 0.527 4.487 3.960 -0.000 0.000 0.310 3218 G C -0.460 174.455 174.900 0.024 0.000 1.123 3218 G CA -0.377 44.747 45.100 0.040 0.000 0.873 3218 G HN 0.929 nan 8.290 nan 0.000 0.460 3219 V N 3.774 123.698 119.914 0.016 0.000 2.439 3219 V HA 0.074 4.194 4.120 -0.000 0.000 0.271 3219 V C 1.400 177.497 176.094 0.005 0.000 1.040 3219 V CA 0.177 62.478 62.300 0.002 0.000 1.002 3219 V CB 0.580 32.394 31.823 -0.015 0.000 1.000 3219 V HN 0.763 nan 8.190 nan 0.000 0.477 3220 I N 3.459 124.037 120.570 0.012 0.000 3.708 3220 I HA 0.436 4.606 4.170 -0.000 0.000 0.302 3220 I C 0.427 176.555 176.117 0.018 0.000 1.255 3220 I CA 0.516 61.826 61.300 0.018 0.000 1.362 3220 I CB 0.839 38.857 38.000 0.031 0.000 1.100 3220 I HN 0.422 nan 8.210 nan 0.000 0.434 3221 V N 1.436 121.359 119.914 0.014 0.000 3.087 3221 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 3221 V C -1.722 174.371 176.094 -0.002 0.000 1.187 3221 V CA -0.625 61.682 62.300 0.012 0.000 0.999 3221 V CB 2.342 34.180 31.823 0.026 0.000 1.049 3221 V HN 0.361 nan 8.190 nan 0.000 0.431 3222 N N 4.189 122.889 118.700 -0.002 0.000 2.407 3222 N HA 0.392 5.132 4.740 -0.000 0.000 0.277 3222 N C 0.523 176.039 175.510 0.009 0.000 0.995 3222 N CA -0.598 52.447 53.050 -0.008 0.000 0.903 3222 N CB 1.792 40.267 38.487 -0.020 0.000 1.218 3222 N HN 0.587 nan 8.380 nan 0.000 0.487 3223 R N 1.100 121.612 120.500 0.020 0.000 2.328 3223 R HA -0.037 4.303 4.340 -0.000 0.000 0.207 3223 R C 1.445 177.773 176.300 0.046 0.000 1.056 3223 R CA 0.883 57.009 56.100 0.043 0.000 1.016 3223 R CB -0.606 29.745 30.300 0.084 0.000 0.872 3223 R HN 0.716 nan 8.270 nan 0.000 0.471 3224 T N -2.952 111.621 114.554 0.031 0.000 2.983 3224 T HA 0.048 4.398 4.350 -0.000 0.000 0.250 3224 T C 1.018 175.734 174.700 0.026 0.000 1.037 3224 T CA -0.055 62.063 62.100 0.031 0.000 1.142 3224 T CB 0.235 69.118 68.868 0.025 0.000 0.876 3224 T HN 0.102 nan 8.240 nan 0.000 0.455 3225 Q N 1.521 121.332 119.800 0.020 0.000 2.417 3225 Q HA 0.294 4.634 4.340 -0.000 0.000 0.241 3225 Q C -0.778 175.235 176.000 0.022 0.000 1.008 3225 Q CA -0.147 55.667 55.803 0.018 0.000 0.901 3225 Q CB 0.478 29.223 28.738 0.012 0.000 1.259 3225 Q HN 0.455 nan 8.270 nan 0.000 0.489 3226 Q N 1.455 121.267 119.800 0.020 0.000 2.730 3226 Q HA 0.302 4.642 4.340 -0.000 0.000 0.244 3226 Q C -1.187 174.825 176.000 0.019 0.000 1.176 3226 Q CA -0.044 55.772 55.803 0.022 0.000 1.024 3226 Q CB 0.739 29.489 28.738 0.020 0.000 1.215 3226 Q HN 0.346 nan 8.270 nan 0.000 0.542 3227 E N 1.383 121.595 120.200 0.021 0.000 2.335 3227 E HA 0.426 4.776 4.350 -0.000 0.000 0.280 3227 E C -1.325 175.288 176.600 0.021 0.000 0.918 3227 E CA -0.844 55.567 56.400 0.018 0.000 0.765 3227 E CB 1.413 31.122 29.700 0.013 0.000 1.218 3227 E HN 0.359 nan 8.360 nan 0.000 0.425 3228 I N 3.871 124.454 120.570 0.021 0.000 2.392 3228 I HA 0.336 4.506 4.170 -0.000 0.000 0.295 3228 I C -2.061 174.067 176.117 0.018 0.000 0.985 3228 I CA -2.017 59.297 61.300 0.024 0.000 1.221 3228 I CB 0.560 38.575 38.000 0.025 0.000 1.366 3228 I HN 0.404 nan 8.210 nan 0.000 0.467 3229 P HA -0.100 nan 4.420 nan 0.000 0.261 3229 P C -0.598 176.708 177.300 0.009 0.000 1.140 3229 P CA 0.446 63.554 63.100 0.014 0.000 0.757 3229 P CB -0.017 31.693 31.700 0.016 0.000 0.735 3235 K N 1.316 121.717 120.400 0.000 0.000 2.057 3235 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 3235 K C 1.926 178.530 176.600 0.007 0.000 1.050 3235 K CA 2.214 58.501 56.287 0.000 0.000 0.935 3235 K CB 0.117 32.614 32.500 -0.004 0.000 0.715 3235 K HN 0.222 nan 8.250 nan 0.000 0.439 3236 Q N 0.240 120.042 119.800 0.003 0.000 2.050 3236 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 3236 Q C 1.610 177.623 176.000 0.021 0.000 0.980 3236 Q CA 2.583 58.389 55.803 0.006 0.000 0.840 3236 Q CB -0.415 28.312 28.738 -0.017 0.000 0.898 3236 Q HN 0.227 nan 8.270 nan 0.000 0.424 3237 T N 0.498 115.056 114.554 0.007 0.000 2.746 3237 T HA -0.176 4.173 4.350 -0.000 0.000 0.267 3237 T C 1.519 176.261 174.700 0.070 0.000 1.039 3237 T CA 1.394 63.507 62.100 0.022 0.000 1.142 3237 T CB -0.316 68.555 68.868 0.005 0.000 0.866 3237 T HN 0.516 nan 8.240 nan 0.000 0.444 3238 E N 1.292 121.518 120.200 0.042 0.000 2.017 3238 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 3238 E C 2.409 179.031 176.600 0.038 0.000 0.997 3238 E CA 1.582 58.001 56.400 0.033 0.000 0.804 3238 E CB -0.130 29.577 29.700 0.011 0.000 0.757 3238 E HN 0.576 nan 8.360 nan 0.000 0.448 3239 S N -0.689 115.032 115.700 0.035 0.000 2.442 3239 S HA -0.223 4.247 4.470 -0.000 0.000 0.236 3239 S C 1.851 176.478 174.600 0.045 0.000 1.007 3239 S CA 1.416 59.630 58.200 0.024 0.000 0.965 3239 S CB -0.471 62.738 63.200 0.015 0.000 0.773 3239 S HN 0.415 nan 8.310 nan 0.000 0.504 3240 H N 2.058 121.118 119.070 -0.016 0.000 2.299 3240 H HA 0.254 4.810 4.556 -0.000 0.000 0.302 3240 H C 2.304 177.624 175.328 -0.014 0.000 1.078 3240 H CA 1.738 57.779 56.048 -0.013 0.000 1.323 3240 H CB -0.746 29.010 29.762 -0.009 0.000 1.381 3240 H HN 0.458 nan 8.280 nan 0.000 0.498 3241 A N -0.102 122.765 122.820 0.078 0.000 2.015 3241 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 3241 A C 2.586 180.153 177.584 -0.028 0.000 1.163 3241 A CA 1.398 53.445 52.037 0.016 0.000 0.646 3241 A CB -0.799 18.230 19.000 0.048 0.000 0.806 3241 A HN 0.343 nan 8.150 nan 0.000 0.448 3242 V N -0.001 119.898 119.914 -0.024 0.000 2.490 3242 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 3242 V C 2.437 178.495 176.094 -0.060 0.000 1.061 3242 V CA 2.341 64.618 62.300 -0.038 0.000 1.064 3242 V CB -0.570 31.232 31.823 -0.035 0.000 0.670 3242 V HN 0.558 nan 8.190 nan 0.000 0.461 3243 K N -0.463 119.884 120.400 -0.089 0.000 2.057 3243 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 3243 K C 2.010 178.545 176.600 -0.108 0.000 1.050 3243 K CA 1.340 57.563 56.287 -0.107 0.000 0.935 3243 K CB -0.266 32.146 32.500 -0.147 0.000 0.715 3243 K HN 0.329 nan 8.250 nan 0.000 0.439 3244 I N 0.388 120.881 120.570 -0.128 0.000 2.127 3244 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 3244 I C 2.272 178.351 176.117 -0.063 0.000 1.075 3244 I CA 1.121 62.362 61.300 -0.098 0.000 1.334 3244 I CB -0.391 37.556 38.000 -0.088 0.000 1.040 3244 I HN -0.036 nan 8.210 nan 0.000 0.405 3245 V N -0.061 119.824 119.914 -0.049 0.000 2.407 3245 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 3245 V C 2.353 178.425 176.094 -0.036 0.000 1.055 3245 V CA 1.695 63.974 62.300 -0.034 0.000 1.049 3245 V CB 0.070 31.880 31.823 -0.021 0.000 0.662 3245 V HN 0.247 nan 8.190 nan 0.000 0.455 3246 V N -0.148 119.740 119.914 -0.042 0.000 2.358 3246 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 3246 V C 2.483 178.553 176.094 -0.041 0.000 1.047 3246 V CA 2.229 64.505 62.300 -0.040 0.000 1.035 3246 V CB -0.531 31.266 31.823 -0.043 0.000 0.658 3246 V HN 0.643 nan 8.190 nan 0.000 0.452 3247 E N 0.382 120.553 120.200 -0.049 0.000 2.208 3247 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 3247 E C 2.072 178.645 176.600 -0.045 0.000 0.988 3247 E CA 1.255 57.626 56.400 -0.048 0.000 0.828 3247 E CB -0.286 29.380 29.700 -0.057 0.000 0.763 3247 E HN 0.534 nan 8.360 nan 0.000 0.478 3248 A N 0.623 123.416 122.820 -0.045 0.000 1.897 3248 A HA 0.049 4.369 4.320 -0.000 0.000 0.215 3248 A C 2.408 179.968 177.584 -0.040 0.000 1.181 3248 A CA 1.570 53.580 52.037 -0.045 0.000 0.620 3248 A CB -0.887 18.087 19.000 -0.043 0.000 0.821 3248 A HN 0.346 nan 8.150 nan 0.000 0.443 3249 A N -0.332 122.466 122.820 -0.036 0.000 1.978 3249 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 3249 A C 2.209 179.773 177.584 -0.034 0.000 1.170 3249 A CA 1.705 53.721 52.037 -0.035 0.000 0.636 3249 A CB -0.500 18.480 19.000 -0.033 0.000 0.810 3249 A HN 0.537 nan 8.150 nan 0.000 0.448 3250 R N -0.486 119.994 120.500 -0.032 0.000 2.120 3250 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 3250 R C 2.112 178.396 176.300 -0.028 0.000 1.123 3250 R CA 1.496 57.579 56.100 -0.029 0.000 0.975 3250 R CB -0.134 30.148 30.300 -0.028 0.000 0.866 3250 R HN 0.537 nan 8.270 nan 0.000 0.446 3251 R N -0.413 120.068 120.500 -0.032 0.000 2.240 3251 R HA 0.057 4.397 4.340 -0.000 0.000 0.203 3251 R C 1.485 177.767 176.300 -0.030 0.000 1.011 3251 R CA 0.536 56.617 56.100 -0.031 0.000 1.007 3251 R CB 0.217 30.494 30.300 -0.039 0.000 0.911 3251 R HN 0.222 nan 8.270 nan 0.000 0.468 3252 L N 0.502 121.706 121.223 -0.031 0.000 2.640 3252 L HA 0.224 4.564 4.340 -0.000 0.000 0.230 3252 L C 0.376 177.230 176.870 -0.027 0.000 1.123 3252 L CA -0.134 54.689 54.840 -0.029 0.000 0.900 3252 L CB 0.129 42.169 42.059 -0.031 0.000 1.146 3252 L HN 0.036 nan 8.230 nan 0.000 0.484 3253 L N 0.000 121.207 121.223 -0.026 0.000 2.949 3253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 3253 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 3253 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 3253 L HN 0.000 nan 8.230 nan 0.000 0.502