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 2hn9_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 TQQEIPNXXX 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 0.000 174.601 174.600 0.002 0.000 1.055 3004 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 3004 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 3005 D N 1.676 122.082 120.400 0.009 0.000 2.271 3005 D HA 0.131 4.784 4.640 0.022 0.000 0.206 3005 D C 0.982 177.301 176.300 0.031 0.000 0.967 3005 D CA 1.390 55.402 54.000 0.019 0.000 0.867 3005 D CB 0.399 41.210 40.800 0.018 0.000 0.960 3005 D HN 0.582 nan 8.370 nan 0.000 0.509 3006 V N -1.575 118.356 119.914 0.029 0.000 2.628 3006 V HA 0.357 4.490 4.120 0.022 0.000 0.306 3006 V C 0.843 176.965 176.094 0.046 0.000 1.045 3006 V CA -1.019 61.312 62.300 0.052 0.000 0.905 3006 V CB 1.751 33.599 31.823 0.041 0.000 0.997 3006 V HN -0.143 nan 8.190 nan 0.000 0.436 3007 F N 2.356 122.251 119.950 -0.092 0.000 2.134 3007 F HA -0.001 4.539 4.527 0.022 0.000 0.299 3007 F C 1.907 177.519 175.800 -0.313 0.000 1.097 3007 F CA 2.500 60.374 58.000 -0.211 0.000 1.264 3007 F CB -0.167 38.676 39.000 -0.261 0.000 1.001 3007 F HN 0.840 nan 8.300 nan 0.000 0.479 3008 H N -0.936 118.013 119.070 -0.201 0.000 2.361 3008 H HA 0.171 4.741 4.556 0.023 0.000 0.308 3008 H C 2.165 177.357 175.328 -0.227 0.000 1.053 3008 H CA 1.413 57.280 56.048 -0.301 0.000 1.377 3008 H CB -0.375 29.201 29.762 -0.311 0.000 1.434 3008 H HN 0.138 nan 8.280 nan 0.000 0.548 3009 L N -0.398 120.777 121.223 -0.080 0.000 2.201 3009 L HA 0.071 4.424 4.340 0.022 0.000 0.212 3009 L C 1.253 178.199 176.870 0.125 0.000 1.105 3009 L CA 0.763 55.614 54.840 0.020 0.000 0.775 3009 L CB -0.421 41.626 42.059 -0.020 0.000 0.913 3009 L HN 0.573 nan 8.230 nan 0.000 0.440 3010 G N 1.036 109.814 108.800 -0.036 0.000 2.225 3010 G HA2 -0.261 3.712 3.960 0.022 0.000 0.264 3010 G HA3 -0.261 3.712 3.960 0.022 0.000 0.264 3010 G C -0.149 174.782 174.900 0.052 0.000 1.060 3010 G CA 0.008 45.078 45.100 -0.050 0.000 0.833 3010 G HN 0.235 nan 8.290 nan 0.000 0.498 3011 L N 0.053 121.293 121.223 0.029 0.000 2.333 3011 L HA 0.835 5.188 4.340 0.022 0.000 0.269 3011 L C 0.893 177.772 176.870 0.016 0.000 1.010 3011 L CA -0.545 54.313 54.840 0.029 0.000 0.818 3011 L CB 2.260 44.340 42.059 0.036 0.000 1.306 3011 L HN 0.366 nan 8.230 nan 0.000 0.430 3012 T N -3.048 111.513 114.554 0.012 0.000 2.949 3012 T HA 0.291 4.654 4.350 0.022 0.000 0.287 3012 T C 0.662 175.367 174.700 0.009 0.000 1.034 3012 T CA -0.789 61.316 62.100 0.009 0.000 1.018 3012 T CB 1.982 70.853 68.868 0.004 0.000 1.135 3012 T HN 0.617 nan 8.240 nan 0.000 0.532 3013 K N 0.236 120.642 120.400 0.008 0.000 2.147 3013 K HA -0.155 4.178 4.320 0.022 0.000 0.205 3013 K C 2.030 178.631 176.600 0.002 0.000 1.049 3013 K CA 1.505 57.797 56.287 0.007 0.000 0.936 3013 K CB -0.281 32.223 32.500 0.007 0.000 0.722 3013 K HN 0.651 nan 8.250 nan 0.000 0.446 3014 N N 1.083 119.783 118.700 0.000 0.000 2.244 3014 N HA -0.140 4.613 4.740 0.022 0.000 0.183 3014 N C 0.993 176.499 175.510 -0.007 0.000 1.016 3014 N CA 1.468 54.516 53.050 -0.004 0.000 0.866 3014 N CB -0.008 38.476 38.487 -0.005 0.000 0.980 3014 N HN 0.168 nan 8.380 nan 0.000 0.430 3015 D N -0.221 120.175 120.400 -0.007 0.000 2.182 3015 D HA -0.117 4.536 4.640 0.022 0.000 0.201 3015 D C 1.572 177.867 176.300 -0.009 0.000 0.986 3015 D CA 0.676 54.668 54.000 -0.013 0.000 0.847 3015 D CB -0.083 40.711 40.800 -0.010 0.000 0.942 3015 D HN 0.282 nan 8.370 nan 0.000 0.467 3016 L N 0.419 121.640 121.223 -0.003 0.000 2.240 3016 L HA -0.013 4.341 4.340 0.022 0.000 0.211 3016 L C 0.868 177.735 176.870 -0.005 0.000 1.106 3016 L CA 0.674 55.513 54.840 -0.002 0.000 0.793 3016 L CB -0.315 41.743 42.059 -0.003 0.000 0.927 3016 L HN -0.017 nan 8.230 nan 0.000 0.446 3017 Q N -0.409 119.388 119.800 -0.006 0.000 2.475 3017 Q HA -0.265 4.088 4.340 0.022 0.000 0.280 3017 Q C 1.135 177.131 176.000 -0.007 0.000 1.234 3017 Q CA 0.802 56.602 55.803 -0.006 0.000 0.873 3017 Q CB -2.395 26.340 28.738 -0.005 0.000 1.256 3017 Q HN 0.671 nan 8.270 nan 0.000 0.475 3018 G N -1.594 107.201 108.800 -0.008 0.000 2.159 3018 G HA2 -0.254 3.720 3.960 0.022 0.000 0.256 3018 G HA3 -0.254 3.720 3.960 0.022 0.000 0.256 3018 G C 0.346 175.236 174.900 -0.017 0.000 0.977 3018 G CA 0.426 45.520 45.100 -0.010 0.000 0.652 3018 G HN 1.226 nan 8.290 nan 0.000 0.531 3019 A N -0.451 122.357 122.820 -0.020 0.000 2.540 3019 A HA 0.572 4.906 4.320 0.022 0.000 0.239 3019 A C 1.037 178.589 177.584 -0.053 0.000 1.061 3019 A CA 1.406 53.424 52.037 -0.032 0.000 0.758 3019 A CB 0.238 19.221 19.000 -0.028 0.000 0.991 3019 A HN 0.593 nan 8.150 nan 0.000 0.502 3020 Q N 0.712 120.469 119.800 -0.072 0.000 2.140 3020 Q HA 0.333 4.686 4.340 0.022 0.000 0.227 3020 Q C -0.571 175.330 176.000 -0.165 0.000 0.798 3020 Q CA -0.019 55.725 55.803 -0.099 0.000 0.987 3020 Q CB 0.765 29.464 28.738 -0.065 0.000 1.161 3020 Q HN 0.727 nan 8.270 nan 0.000 0.480 3021 L N 0.622 121.752 121.223 -0.156 0.000 2.365 3021 L HA 0.824 5.177 4.340 0.022 0.000 0.273 3021 L C -1.716 175.038 176.870 -0.194 0.000 1.000 3021 L CA -0.679 54.044 54.840 -0.195 0.000 0.819 3021 L CB 1.768 43.760 42.059 -0.112 0.000 1.284 3021 L HN -0.079 nan 8.230 nan 0.000 0.418 3022 A N 5.628 128.288 122.820 -0.266 0.000 2.356 3022 A HA 0.686 5.019 4.320 0.022 0.000 0.310 3022 A C -0.991 176.572 177.584 -0.034 0.000 1.075 3022 A CA -0.511 51.442 52.037 -0.140 0.000 0.746 3022 A CB 1.008 19.914 19.000 -0.156 0.000 1.221 3022 A HN 0.655 nan 8.150 nan 0.000 0.443 3023 I N 2.783 123.362 120.570 0.016 0.000 2.325 3023 I HA 0.336 4.519 4.170 0.022 0.000 0.291 3023 I C -0.155 176.010 176.117 0.079 0.000 1.019 3023 I CA -0.557 60.770 61.300 0.043 0.000 1.302 3023 I CB 1.640 39.654 38.000 0.024 0.000 1.401 3023 I HN 0.455 nan 8.210 nan 0.000 0.485 3024 V N 5.808 125.784 119.914 0.102 0.000 2.250 3024 V HA 0.475 4.608 4.120 0.022 0.000 0.268 3024 V C -2.461 173.680 176.094 0.077 0.000 1.043 3024 V CA -1.910 60.461 62.300 0.118 0.000 0.814 3024 V CB 0.255 32.183 31.823 0.175 0.000 1.072 3024 V HN 0.465 nan 8.190 nan 0.000 0.451 3025 P HA 0.296 nan 4.420 nan 0.000 0.276 3025 P C 1.001 178.320 177.300 0.032 0.000 1.261 3025 P CA 0.276 63.395 63.100 0.031 0.000 0.800 3025 P CB 1.732 33.439 31.700 0.011 0.000 1.066 3026 G N -0.249 108.559 108.800 0.013 0.000 2.396 3026 G HA2 -0.083 3.890 3.960 0.022 0.000 0.214 3026 G HA3 -0.083 3.890 3.960 0.022 0.000 0.214 3026 G C 0.316 175.205 174.900 -0.019 0.000 1.166 3026 G CA 0.457 45.557 45.100 0.000 0.000 0.793 3026 G HN 0.505 nan 8.290 nan 0.000 0.533 3027 D N 0.615 121.001 120.400 -0.024 0.000 2.295 3027 D HA 0.228 4.881 4.640 0.022 0.000 0.248 3027 D C -1.066 175.217 176.300 -0.028 0.000 1.154 3027 D CA -2.423 51.555 54.000 -0.037 0.000 0.857 3027 D CB 2.069 42.844 40.800 -0.042 0.000 1.117 3027 D HN -0.012 nan 8.370 nan 0.000 0.468 3028 P HA -0.163 nan 4.420 nan 0.000 0.217 3028 P C 0.564 177.857 177.300 -0.013 0.000 1.148 3028 P CA 1.115 64.211 63.100 -0.006 0.000 0.828 3028 P CB 0.355 32.043 31.700 -0.020 0.000 0.783 3029 E N -0.874 119.306 120.200 -0.033 0.000 2.482 3029 E HA -0.060 4.304 4.350 0.022 0.000 0.196 3029 E C 2.138 178.692 176.600 -0.077 0.000 1.047 3029 E CA 0.070 56.442 56.400 -0.047 0.000 0.869 3029 E CB -0.178 29.496 29.700 -0.043 0.000 0.836 3029 E HN 0.227 nan 8.360 nan 0.000 0.520 3030 R N 0.386 120.841 120.500 -0.074 0.000 2.265 3030 R HA 0.020 4.373 4.340 0.022 0.000 0.194 3030 R C 1.949 178.171 176.300 -0.130 0.000 0.931 3030 R CA 0.143 56.190 56.100 -0.089 0.000 1.032 3030 R CB 0.387 30.652 30.300 -0.058 0.000 0.980 3030 R HN 0.002 nan 8.270 nan 0.000 0.497 3031 V N 1.417 121.252 119.914 -0.130 0.000 2.287 3031 V HA -0.242 3.891 4.120 0.022 0.000 0.248 3031 V C 2.437 178.265 176.094 -0.444 0.000 1.053 3031 V CA 1.949 64.148 62.300 -0.169 0.000 1.027 3031 V CB -0.430 31.375 31.823 -0.030 0.000 0.646 3031 V HN 0.376 nan 8.190 nan 0.000 0.447 3032 E N 1.205 120.994 120.200 -0.684 0.000 2.077 3032 E HA -0.268 4.095 4.350 0.022 0.000 0.193 3032 E C 2.322 178.544 176.600 -0.630 0.000 0.989 3032 E CA 1.945 57.666 56.400 -1.131 0.000 0.800 3032 E CB -0.164 28.985 29.700 -0.918 0.000 0.746 3032 E HN 0.782 nan 8.360 nan 0.000 0.452 3033 K N 0.241 120.422 120.400 -0.365 0.000 2.148 3033 K HA -0.098 4.236 4.320 0.022 0.000 0.204 3033 K C 2.239 178.730 176.600 -0.182 0.000 1.050 3033 K CA 1.459 57.608 56.287 -0.229 0.000 0.942 3033 K CB -0.306 32.101 32.500 -0.156 0.000 0.724 3033 K HN 0.146 nan 8.250 nan 0.000 0.446 3034 I N 1.515 121.978 120.570 -0.179 0.000 2.333 3034 I HA -0.111 4.072 4.170 0.022 0.000 0.246 3034 I C 2.669 178.722 176.117 -0.107 0.000 1.106 3034 I CA 0.850 62.082 61.300 -0.113 0.000 1.411 3034 I CB -0.296 37.658 38.000 -0.077 0.000 1.082 3034 I HN 0.278 nan 8.210 nan 0.000 0.420 3035 A N 0.884 123.607 122.820 -0.162 0.000 1.972 3035 A HA -0.097 4.236 4.320 0.022 0.000 0.219 3035 A C 2.441 179.981 177.584 -0.073 0.000 1.169 3035 A CA 1.659 53.645 52.037 -0.087 0.000 0.635 3035 A CB -0.687 18.273 19.000 -0.066 0.000 0.810 3035 A HN 0.413 nan 8.150 nan 0.000 0.446 3036 A N -0.686 122.040 122.820 -0.155 0.000 2.168 3036 A HA 0.177 4.511 4.320 0.022 0.000 0.215 3036 A C 1.844 179.396 177.584 -0.054 0.000 1.152 3036 A CA 0.881 52.859 52.037 -0.098 0.000 0.716 3036 A CB -0.459 18.456 19.000 -0.142 0.000 0.794 3036 A HN 0.472 nan 8.150 nan 0.000 0.465 3037 L N -1.341 119.850 121.223 -0.054 0.000 2.554 3037 L HA 0.152 4.505 4.340 0.022 0.000 0.226 3037 L C 0.982 177.843 176.870 -0.015 0.000 1.137 3037 L CA 0.106 54.926 54.840 -0.033 0.000 0.863 3037 L CB -0.211 41.827 42.059 -0.035 0.000 0.985 3037 L HN 0.420 nan 8.230 nan 0.000 0.451 3038 M N -1.626 117.970 119.600 -0.006 0.000 2.849 3038 M HA 0.299 4.792 4.480 0.022 0.000 0.299 3038 M C -0.658 175.654 176.300 0.020 0.000 1.223 3038 M CA -0.866 54.439 55.300 0.008 0.000 0.856 3038 M CB 1.339 33.947 32.600 0.014 0.000 1.680 3038 M HN -0.196 nan 8.290 nan 0.000 0.506 3039 D N 1.316 121.730 120.400 0.023 0.000 2.313 3039 D HA 0.142 4.795 4.640 0.022 0.000 0.247 3039 D C -0.420 175.907 176.300 0.044 0.000 1.094 3039 D CA 0.118 54.135 54.000 0.028 0.000 0.925 3039 D CB 0.659 41.471 40.800 0.020 0.000 1.188 3039 D HN 0.419 nan 8.370 nan 0.000 0.430 3040 K N 0.040 120.468 120.400 0.047 0.000 3.490 3040 K HA -0.140 4.193 4.320 0.022 0.000 0.273 3040 K C -2.315 174.343 176.600 0.096 0.000 0.916 3040 K CA 0.069 56.391 56.287 0.058 0.000 0.718 3040 K CB -1.291 31.232 32.500 0.038 0.000 1.477 3040 K HN 0.354 nan 8.250 nan 0.000 0.452 3041 P HA 0.153 nan 4.420 nan 0.000 0.276 3041 P C -0.320 177.169 177.300 0.316 0.000 1.243 3041 P CA -0.099 63.171 63.100 0.282 0.000 0.768 3041 P CB 1.222 33.093 31.700 0.284 0.000 0.856 3042 V N 4.061 124.106 119.914 0.218 0.000 2.686 3042 V HA 0.275 4.408 4.120 0.022 0.000 0.306 3042 V C 0.388 176.077 176.094 -0.675 0.000 1.065 3042 V CA -0.924 61.279 62.300 -0.162 0.000 0.894 3042 V CB 2.229 33.987 31.823 -0.107 0.000 1.004 3042 V HN 0.482 nan 8.190 nan 0.000 0.424 3043 K N 3.283 122.838 120.400 -1.408 0.000 2.350 3043 K HA 0.399 4.732 4.320 0.022 0.000 0.279 3043 K C 0.128 176.291 176.600 -0.729 0.000 1.027 3043 K CA -0.158 55.093 56.287 -1.727 0.000 0.969 3043 K CB 0.776 32.431 32.500 -1.409 0.000 0.954 3043 K HN 0.630 nan 8.250 nan 0.000 0.474 3044 L N 2.314 123.220 121.223 -0.528 0.000 2.356 3044 L HA 0.346 4.699 4.340 0.022 0.000 0.193 3044 L C 0.463 177.235 176.870 -0.163 0.000 1.087 3044 L CA 0.097 54.794 54.840 -0.238 0.000 0.817 3044 L CB 0.270 42.260 42.059 -0.115 0.000 1.035 3044 L HN 0.726 nan 8.230 nan 0.000 0.482 3045 A N -1.067 121.676 122.820 -0.128 0.000 2.610 3045 A HA 0.640 4.974 4.320 0.022 0.000 0.291 3045 A C -1.206 176.316 177.584 -0.102 0.000 1.086 3045 A CA -0.278 51.701 52.037 -0.097 0.000 0.677 3045 A CB 1.802 20.833 19.000 0.053 0.000 1.278 3045 A HN -0.112 nan 8.150 nan 0.000 0.414 3046 S N 0.634 116.163 115.700 -0.286 0.000 2.737 3046 S HA 0.610 5.094 4.470 0.022 0.000 0.269 3046 S C -1.700 172.639 174.600 -0.434 0.000 1.150 3046 S CA -0.471 57.609 58.200 -0.200 0.000 1.077 3046 S CB 0.162 63.300 63.200 -0.103 0.000 1.075 3046 S HN 0.681 nan 8.310 nan 0.000 0.476 3047 H N 3.595 122.732 119.070 0.112 0.000 2.782 3047 H HA 0.532 5.101 4.556 0.022 0.000 0.347 3047 H C 0.606 176.025 175.328 0.150 0.000 1.038 3047 H CA -0.492 55.621 56.048 0.109 0.000 1.255 3047 H CB 1.516 31.337 29.762 0.100 0.000 1.623 3047 H HN 0.743 nan 8.280 nan 0.000 0.525 3048 R N 0.564 121.163 120.500 0.165 0.000 3.853 3048 R HA -0.229 4.125 4.340 0.022 0.000 0.440 3048 R C 1.088 177.316 176.300 -0.120 0.000 0.241 3048 R CA 1.899 58.017 56.100 0.032 0.000 1.395 3048 R CB -0.789 29.559 30.300 0.080 0.000 0.984 3048 R HN 0.756 nan 8.270 nan 0.000 0.570 3049 E N 2.082 122.035 120.200 -0.412 0.000 2.465 3049 E HA 0.026 4.389 4.350 0.022 0.000 0.191 3049 E C -0.187 176.127 176.600 -0.477 0.000 1.053 3049 E CA 0.549 56.671 56.400 -0.462 0.000 0.869 3049 E CB 0.122 29.519 29.700 -0.505 0.000 0.977 3049 E HN 0.368 nan 8.360 nan 0.000 0.483 3050 F N 1.740 121.730 119.950 0.066 0.000 2.309 3050 F HA 0.297 4.836 4.527 0.021 0.000 0.366 3050 F C 0.134 175.986 175.800 0.086 0.000 1.104 3050 F CA -0.668 57.381 58.000 0.082 0.000 1.179 3050 F CB 1.317 40.379 39.000 0.105 0.000 1.437 3050 F HN -0.311 nan 8.300 nan 0.000 0.528 3051 T N 1.949 116.630 114.554 0.211 0.000 2.749 3051 T HA 0.438 4.802 4.350 0.022 0.000 0.287 3051 T C -0.168 174.690 174.700 0.263 0.000 0.970 3051 T CA -0.748 61.474 62.100 0.203 0.000 0.980 3051 T CB 0.978 69.952 68.868 0.178 0.000 0.924 3051 T HN 0.516 nan 8.240 nan 0.000 0.456 3052 S N 2.431 118.281 115.700 0.250 0.000 2.500 3052 S HA 0.767 5.250 4.470 0.022 0.000 0.301 3052 S C -1.494 173.254 174.600 0.246 0.000 1.092 3052 S CA -1.002 57.343 58.200 0.242 0.000 1.030 3052 S CB 1.191 64.483 63.200 0.153 0.000 1.031 3052 S HN 0.663 nan 8.310 nan 0.000 0.483 3053 W N 1.171 122.488 121.300 0.029 0.000 2.864 3053 W HA 0.639 5.312 4.660 0.022 0.000 0.343 3053 W C 0.150 176.676 176.519 0.011 0.000 1.109 3053 W CA -0.807 56.547 57.345 0.015 0.000 1.192 3053 W CB 1.917 31.383 29.460 0.010 0.000 1.426 3053 W HN 0.729 nan 8.180 nan 0.000 0.529 3054 R N 1.723 122.329 120.500 0.178 0.000 2.589 3054 R HA 0.890 5.243 4.340 0.022 0.000 0.293 3054 R C -0.701 175.689 176.300 0.150 0.000 0.963 3054 R CA -0.352 55.818 56.100 0.116 0.000 0.905 3054 R CB 1.414 31.735 30.300 0.035 0.000 1.144 3054 R HN 0.630 nan 8.270 nan 0.000 0.459 3055 A N 2.660 125.543 122.820 0.106 0.000 2.567 3055 A HA 0.504 4.837 4.320 0.022 0.000 0.289 3055 A C -1.516 176.097 177.584 0.049 0.000 1.177 3055 A CA -0.734 51.357 52.037 0.090 0.000 0.694 3055 A CB 1.776 20.832 19.000 0.094 0.000 1.292 3055 A HN 0.710 nan 8.150 nan 0.000 0.425 3056 E N -0.406 119.817 120.200 0.039 0.000 2.222 3056 E HA 0.542 4.906 4.350 0.022 0.000 0.267 3056 E C -2.049 174.560 176.600 0.015 0.000 0.884 3056 E CA -0.702 55.712 56.400 0.022 0.000 0.764 3056 E CB 2.229 31.940 29.700 0.019 0.000 1.169 3056 E HN 0.356 nan 8.360 nan 0.000 0.413 3057 L N 3.905 125.133 121.223 0.007 0.000 2.406 3057 L HA 0.258 4.611 4.340 0.022 0.000 0.270 3057 L C -1.034 175.836 176.870 -0.000 0.000 0.982 3057 L CA -0.132 54.709 54.840 0.002 0.000 0.843 3057 L CB 1.018 43.077 42.059 -0.001 0.000 1.225 3057 L HN 0.521 nan 8.230 nan 0.000 0.412 3058 D N 4.430 124.831 120.400 0.000 0.000 2.701 3058 D HA -0.212 4.442 4.640 0.022 0.000 0.235 3058 D C 1.130 177.429 176.300 -0.000 0.000 1.155 3058 D CA 1.396 55.395 54.000 -0.001 0.000 0.649 3058 D CB -0.938 39.860 40.800 -0.003 0.000 1.050 3058 D HN 1.170 nan 8.370 nan 0.000 0.425 3059 G N -0.686 108.115 108.800 0.002 0.000 2.179 3059 G HA2 -0.349 3.624 3.960 0.022 0.000 0.260 3059 G HA3 -0.349 3.624 3.960 0.022 0.000 0.260 3059 G C 0.235 175.136 174.900 0.000 0.000 0.977 3059 G CA 0.730 45.831 45.100 0.002 0.000 0.641 3059 G HN 0.478 nan 8.290 nan 0.000 0.533 3060 K N 0.527 120.926 120.400 -0.001 0.000 2.221 3060 K HA 0.707 5.040 4.320 0.022 0.000 0.258 3060 K C 0.365 176.963 176.600 -0.002 0.000 0.944 3060 K CA -0.148 56.137 56.287 -0.004 0.000 0.823 3060 K CB 2.102 34.597 32.500 -0.008 0.000 1.113 3060 K HN 0.486 nan 8.250 nan 0.000 0.431 3061 A N 2.418 125.236 122.820 -0.003 0.000 2.477 3061 A HA 0.341 4.675 4.320 0.022 0.000 0.246 3061 A C -0.128 177.453 177.584 -0.006 0.000 1.078 3061 A CA -0.150 51.887 52.037 0.000 0.000 0.770 3061 A CB 0.212 19.211 19.000 -0.001 0.000 1.011 3061 A HN 0.423 nan 8.150 nan 0.000 0.494 3062 V N 3.294 123.211 119.914 0.005 0.000 2.962 3062 V HA 0.486 4.619 4.120 0.022 0.000 0.313 3062 V C -0.281 175.825 176.094 0.020 0.000 1.099 3062 V CA -0.411 61.888 62.300 -0.002 0.000 0.971 3062 V CB 2.017 33.840 31.823 -0.000 0.000 1.028 3062 V HN 0.782 nan 8.190 nan 0.000 0.430 3063 I N 2.317 122.893 120.570 0.010 0.000 2.493 3063 I HA 0.566 4.749 4.170 0.022 0.000 0.298 3063 I C -0.856 175.299 176.117 0.064 0.000 0.998 3063 I CA -0.872 60.456 61.300 0.046 0.000 1.137 3063 I CB 2.128 40.145 38.000 0.028 0.000 1.310 3063 I HN 0.258 nan 8.210 nan 0.000 0.445 3064 V N 4.965 124.948 119.914 0.116 0.000 2.378 3064 V HA 0.389 4.522 4.120 0.022 0.000 0.288 3064 V C -0.679 175.509 176.094 0.156 0.000 1.016 3064 V CA -0.511 61.856 62.300 0.112 0.000 0.840 3064 V CB 1.480 33.353 31.823 0.083 0.000 0.994 3064 V HN 0.863 nan 8.190 nan 0.000 0.431 3065 C N 5.232 124.619 119.300 0.145 0.000 2.516 3065 C HA 0.685 5.158 4.460 0.022 0.000 0.338 3065 C C 0.610 175.705 174.990 0.174 0.000 1.132 3065 C CA -0.422 58.704 59.018 0.179 0.000 1.310 3065 C CB 1.027 28.877 27.740 0.184 0.000 1.898 3065 C HN 1.046 nan 8.230 nan 0.000 0.452 3066 S N 3.444 119.249 115.700 0.175 0.000 2.585 3066 S HA 0.341 4.825 4.470 0.022 0.000 0.273 3066 S C 0.943 175.666 174.600 0.205 0.000 1.339 3066 S CA 0.444 58.725 58.200 0.135 0.000 1.028 3066 S CB 1.230 64.472 63.200 0.070 0.000 0.906 3066 S HN 1.031 nan 8.310 nan 0.000 0.528 3067 T N -1.665 112.968 114.554 0.131 0.000 2.990 3067 T HA 0.532 4.895 4.350 0.022 0.000 0.250 3067 T C 1.191 175.916 174.700 0.041 0.000 1.041 3067 T CA 0.308 62.509 62.100 0.168 0.000 1.010 3067 T CB -0.848 68.083 68.868 0.105 0.000 1.003 3067 T HN 1.929 nan 8.240 nan 0.000 0.499 3068 G N 2.041 110.802 108.800 -0.064 0.000 2.782 3068 G HA2 -0.076 3.897 3.960 0.022 0.000 0.228 3068 G HA3 -0.076 3.897 3.960 0.022 0.000 0.228 3068 G C -0.645 174.220 174.900 -0.057 0.000 1.372 3068 G CA -0.521 44.504 45.100 -0.124 0.000 0.862 3068 G HN 0.449 nan 8.290 nan 0.000 0.547 3069 I N 2.332 122.864 120.570 -0.064 0.000 2.416 3069 I HA 0.538 4.721 4.170 0.022 0.000 0.288 3069 I C 1.285 177.390 176.117 -0.019 0.000 1.051 3069 I CA 1.638 62.916 61.300 -0.036 0.000 1.375 3069 I CB -0.316 37.656 38.000 -0.046 0.000 1.407 3069 I HN 2.268 nan 8.210 nan 0.000 0.516 3070 G N 4.453 113.251 108.800 -0.003 0.000 2.663 3070 G HA2 -0.033 3.940 3.960 0.022 0.000 0.686 3070 G HA3 -0.033 3.940 3.960 0.022 0.000 0.686 3070 G C 0.603 175.507 174.900 0.007 0.000 1.246 3070 G CA -0.444 44.657 45.100 0.002 0.000 0.795 3070 G HN 0.915 nan 8.290 nan 0.000 0.627 3071 G N 0.380 109.182 108.800 0.004 0.000 2.440 3071 G HA2 0.070 4.043 3.960 0.022 0.000 0.218 3071 G HA3 0.070 4.043 3.960 0.022 0.000 0.218 3071 G C 0.151 175.057 174.900 0.011 0.000 1.154 3071 G CA 2.103 47.205 45.100 0.003 0.000 0.767 3071 G HN 0.692 nan 8.290 nan 0.000 0.552 3072 P HA -0.149 nan 4.420 nan 0.000 0.214 3072 P C 2.475 179.802 177.300 0.045 0.000 1.163 3072 P CA 2.501 65.605 63.100 0.006 0.000 0.889 3072 P CB -0.252 31.446 31.700 -0.002 0.000 0.790 3073 S N -2.139 113.601 115.700 0.067 0.000 2.406 3073 S HA -0.110 4.374 4.470 0.022 0.000 0.228 3073 S C 1.925 176.655 174.600 0.217 0.000 1.020 3073 S CA 1.724 60.026 58.200 0.170 0.000 0.965 3073 S CB -1.944 61.304 63.200 0.081 0.000 0.798 3073 S HN 0.095 nan 8.310 nan 0.000 0.488 3074 T N 3.165 117.782 114.554 0.105 0.000 2.684 3074 T HA -0.131 4.233 4.350 0.022 0.000 0.267 3074 T C 2.337 177.036 174.700 -0.001 0.000 1.036 3074 T CA 1.922 64.057 62.100 0.059 0.000 1.148 3074 T CB -0.792 68.079 68.868 0.004 0.000 0.863 3074 T HN 0.794 nan 8.240 nan 0.000 0.436 3075 S N 1.121 116.823 115.700 0.004 0.000 2.399 3075 S HA -0.082 4.401 4.470 0.022 0.000 0.231 3075 S C 1.983 176.583 174.600 -0.001 0.000 1.022 3075 S CA 0.764 58.968 58.200 0.006 0.000 0.983 3075 S CB -0.644 62.656 63.200 0.167 0.000 0.803 3075 S HN 0.310 nan 8.310 nan 0.000 0.480 3076 I N 2.773 123.326 120.570 -0.028 0.000 2.163 3076 I HA -0.019 4.164 4.170 0.022 0.000 0.240 3076 I C 2.977 178.970 176.117 -0.207 0.000 1.081 3076 I CA 1.250 62.459 61.300 -0.152 0.000 1.353 3076 I CB -0.949 36.843 38.000 -0.346 0.000 1.054 3076 I HN 0.398 nan 8.210 nan 0.000 0.407 3077 A N -0.096 122.611 122.820 -0.187 0.000 1.877 3077 A HA -0.155 4.179 4.320 0.022 0.000 0.216 3077 A C 2.449 180.014 177.584 -0.032 0.000 1.186 3077 A CA 2.073 54.029 52.037 -0.134 0.000 0.620 3077 A CB -1.166 17.881 19.000 0.077 0.000 0.822 3077 A HN 0.228 nan 8.150 nan 0.000 0.443 3078 V N 0.305 120.154 119.914 -0.107 0.000 2.255 3078 V HA -0.278 3.856 4.120 0.022 0.000 0.247 3078 V C 2.648 178.660 176.094 -0.137 0.000 1.051 3078 V CA 2.557 64.674 62.300 -0.306 0.000 1.018 3078 V CB -0.857 30.577 31.823 -0.648 0.000 0.641 3078 V HN 0.774 nan 8.190 nan 0.000 0.445 3079 E N 0.906 121.051 120.200 -0.091 0.000 2.038 3079 E HA -0.257 4.106 4.350 0.022 0.000 0.195 3079 E C 2.087 178.716 176.600 0.049 0.000 1.000 3079 E CA 2.115 58.515 56.400 0.001 0.000 0.803 3079 E CB -0.363 29.367 29.700 0.051 0.000 0.750 3079 E HN 0.679 nan 8.360 nan 0.000 0.448 3080 E N -0.163 120.056 120.200 0.031 0.000 2.150 3080 E HA -0.109 4.254 4.350 0.022 0.000 0.193 3080 E C 2.273 178.916 176.600 0.071 0.000 0.985 3080 E CA 0.934 57.359 56.400 0.043 0.000 0.814 3080 E CB -0.118 29.587 29.700 0.007 0.000 0.752 3080 E HN 0.317 nan 8.360 nan 0.000 0.466 3081 L N 0.539 121.831 121.223 0.116 0.000 2.056 3081 L HA -0.155 4.198 4.340 0.022 0.000 0.207 3081 L C 2.589 179.576 176.870 0.195 0.000 1.078 3081 L CA 0.922 55.867 54.840 0.175 0.000 0.749 3081 L CB -0.430 41.814 42.059 0.308 0.000 0.901 3081 L HN 0.142 nan 8.230 nan 0.000 0.433 3082 A N -0.537 122.449 122.820 0.276 0.000 1.933 3082 A HA -0.258 4.075 4.320 0.022 0.000 0.218 3082 A C 2.197 179.851 177.584 0.115 0.000 1.175 3082 A CA 1.522 53.696 52.037 0.228 0.000 0.628 3082 A CB -0.467 18.658 19.000 0.209 0.000 0.814 3082 A HN 0.472 nan 8.150 nan 0.000 0.444 3083 Q N -0.761 119.094 119.800 0.091 0.000 2.170 3083 Q HA -0.061 4.292 4.340 0.022 0.000 0.203 3083 Q C 1.706 177.735 176.000 0.049 0.000 0.976 3083 Q CA 1.240 57.081 55.803 0.062 0.000 0.858 3083 Q CB -0.225 28.547 28.738 0.056 0.000 0.907 3083 Q HN 0.693 nan 8.270 nan 0.000 0.433 3084 L N -1.893 119.361 121.223 0.051 0.000 2.529 3084 L HA 0.152 4.505 4.340 0.022 0.000 0.223 3084 L C 1.220 178.103 176.870 0.022 0.000 1.113 3084 L CA 0.578 55.438 54.840 0.034 0.000 0.861 3084 L CB 0.461 42.540 42.059 0.033 0.000 1.012 3084 L HN 0.395 nan 8.230 nan 0.000 0.461 3085 G N -0.070 108.745 108.800 0.025 0.000 2.273 3085 G HA2 -0.152 3.821 3.960 0.022 0.000 0.162 3085 G HA3 -0.152 3.821 3.960 0.022 0.000 0.162 3085 G C -0.018 174.867 174.900 -0.025 0.000 1.006 3085 G CA -0.712 44.391 45.100 0.005 0.000 0.704 3085 G HN 0.075 nan 8.290 nan 0.000 0.487 3086 I N 1.632 122.173 120.570 -0.048 0.000 2.556 3086 I HA 0.407 4.591 4.170 0.022 0.000 0.284 3086 I C 1.491 177.510 176.117 -0.163 0.000 1.114 3086 I CA -0.069 61.110 61.300 -0.201 0.000 1.418 3086 I CB 1.031 38.784 38.000 -0.413 0.000 1.394 3086 I HN -0.007 nan 8.210 nan 0.000 0.552 3087 R N 2.854 123.238 120.500 -0.193 0.000 2.419 3087 R HA 0.265 4.618 4.340 0.022 0.000 0.235 3087 R C -0.295 175.967 176.300 -0.064 0.000 0.899 3087 R CA 0.155 56.227 56.100 -0.046 0.000 1.048 3087 R CB 0.376 30.670 30.300 -0.010 0.000 1.182 3087 R HN 0.511 nan 8.270 nan 0.000 0.544 3088 T N 1.327 115.713 114.554 -0.280 0.000 2.841 3088 T HA 0.587 4.951 4.350 0.022 0.000 0.285 3088 T C -0.985 173.464 174.700 -0.418 0.000 0.991 3088 T CA -0.287 61.704 62.100 -0.182 0.000 0.966 3088 T CB 1.238 70.043 68.868 -0.105 0.000 0.962 3088 T HN -0.165 nan 8.240 nan 0.000 0.438 3089 F N 2.572 122.520 119.950 -0.002 0.000 2.477 3089 F HA 0.561 5.102 4.527 0.025 0.000 0.335 3089 F C -0.285 175.513 175.800 -0.003 0.000 1.130 3089 F CA -1.060 56.939 58.000 -0.002 0.000 0.948 3089 F CB 1.358 40.352 39.000 -0.009 0.000 1.154 3089 F HN 0.225 nan 8.300 nan 0.000 0.439 3090 L N 4.299 125.603 121.223 0.135 0.000 2.318 3090 L HA 0.505 4.858 4.340 0.022 0.000 0.277 3090 L C -0.046 176.874 176.870 0.083 0.000 1.008 3090 L CA -0.651 54.238 54.840 0.082 0.000 0.846 3090 L CB 1.616 43.695 42.059 0.034 0.000 1.220 3090 L HN 0.587 nan 8.230 nan 0.000 0.423 3091 R N 3.251 123.796 120.500 0.075 0.000 2.340 3091 R HA 0.486 4.839 4.340 0.022 0.000 0.300 3091 R C -0.915 175.407 176.300 0.036 0.000 1.069 3091 R CA -0.506 55.628 56.100 0.057 0.000 0.984 3091 R CB 1.117 31.443 30.300 0.044 0.000 1.003 3091 R HN 0.520 nan 8.270 nan 0.000 0.459 3092 I N 3.937 124.526 120.570 0.031 0.000 2.389 3092 I HA 0.602 4.785 4.170 0.022 0.000 0.288 3092 I C -0.622 175.506 176.117 0.017 0.000 0.999 3092 I CA -0.060 61.253 61.300 0.020 0.000 1.129 3092 I CB 1.741 39.749 38.000 0.014 0.000 1.288 3092 I HN 0.754 nan 8.210 nan 0.000 0.444 3093 G N 4.008 112.817 108.800 0.016 0.000 2.766 3093 G HA2 0.677 4.650 3.960 0.022 0.000 0.288 3093 G HA3 0.677 4.650 3.960 0.022 0.000 0.288 3093 G C -1.163 173.747 174.900 0.017 0.000 1.408 3093 G CA -0.408 44.701 45.100 0.015 0.000 0.852 3093 G HN 0.631 nan 8.290 nan 0.000 0.487 3094 T N -2.514 112.052 114.554 0.020 0.000 2.895 3094 T HA 0.738 5.101 4.350 0.022 0.000 0.283 3094 T C -0.305 174.418 174.700 0.038 0.000 1.014 3094 T CA -0.653 61.463 62.100 0.027 0.000 1.037 3094 T CB 2.021 70.905 68.868 0.026 0.000 1.006 3094 T HN 0.790 nan 8.240 nan 0.000 0.468 3095 T N -0.012 114.564 114.554 0.037 0.000 2.868 3095 T HA 0.670 5.033 4.350 0.022 0.000 0.306 3095 T C -0.587 174.131 174.700 0.031 0.000 1.224 3095 T CA -0.499 61.622 62.100 0.036 0.000 1.012 3095 T CB 1.422 70.301 68.868 0.019 0.000 1.221 3095 T HN 1.130 nan 8.240 nan 0.000 0.499 3096 G N 1.621 110.439 108.800 0.030 0.000 2.384 3096 G HA2 0.646 4.619 3.960 0.022 0.000 0.316 3096 G HA3 0.646 4.619 3.960 0.022 0.000 0.316 3096 G C -0.003 174.905 174.900 0.013 0.000 1.160 3096 G CA -0.227 44.886 45.100 0.022 0.000 0.936 3096 G HN 0.974 nan 8.290 nan 0.000 0.455 3097 A N 2.207 125.014 122.820 -0.022 0.000 2.407 3097 A HA 0.538 4.872 4.320 0.022 0.000 0.248 3097 A C 1.131 178.681 177.584 -0.056 0.000 1.082 3097 A CA -0.287 51.707 52.037 -0.072 0.000 0.785 3097 A CB 0.246 19.179 19.000 -0.112 0.000 1.020 3097 A HN 1.301 nan 8.150 nan 0.000 0.489 3098 I N -2.252 118.262 120.570 -0.093 0.000 4.154 3098 I HA 0.228 4.412 4.170 0.022 0.000 0.334 3098 I C -0.136 175.947 176.117 -0.058 0.000 1.371 3098 I CA -0.316 60.953 61.300 -0.051 0.000 1.110 3098 I CB 0.197 38.157 38.000 -0.067 0.000 1.085 3098 I HN 0.342 nan 8.210 nan 0.000 0.398 3099 Q N 3.109 122.833 119.800 -0.126 0.000 2.257 3099 Q HA 0.347 4.700 4.340 0.022 0.000 0.255 3099 Q C -1.758 174.157 176.000 -0.142 0.000 0.920 3099 Q CA -2.076 53.650 55.803 -0.127 0.000 0.927 3099 Q CB 1.606 30.194 28.738 -0.251 0.000 1.229 3099 Q HN 0.074 nan 8.270 nan 0.000 0.433 3100 P HA -0.175 nan 4.420 nan 0.000 0.222 3100 P C 0.784 178.088 177.300 0.007 0.000 1.147 3100 P CA 1.470 64.573 63.100 0.006 0.000 0.790 3100 P CB 0.118 31.849 31.700 0.051 0.000 0.780 3101 H N -1.335 117.705 119.070 -0.050 0.000 2.563 3101 H HA 0.208 4.777 4.556 0.022 0.000 0.264 3101 H C 0.371 175.652 175.328 -0.079 0.000 0.957 3101 H CA -0.323 55.699 56.048 -0.044 0.000 1.173 3101 H CB -0.469 29.274 29.762 -0.032 0.000 1.420 3101 H HN 0.077 nan 8.280 nan 0.000 0.551 3102 I N 3.668 123.909 120.570 -0.549 0.000 2.312 3102 I HA 0.028 4.211 4.170 0.022 0.000 0.291 3102 I C -0.046 175.990 176.117 -0.136 0.000 1.031 3102 I CA -0.352 60.698 61.300 -0.416 0.000 1.293 3102 I CB 0.802 38.459 38.000 -0.572 0.000 1.403 3102 I HN 0.111 nan 8.210 nan 0.000 0.484 3103 N N 4.984 123.676 118.700 -0.013 0.000 2.493 3103 N HA 0.285 5.038 4.740 0.022 0.000 0.275 3103 N C -0.472 175.050 175.510 0.020 0.000 1.186 3103 N CA -0.611 52.447 53.050 0.014 0.000 0.978 3103 N CB 1.417 39.932 38.487 0.045 0.000 1.184 3103 N HN 0.157 nan 8.380 nan 0.000 0.487 3104 V N 0.861 120.786 119.914 0.019 0.000 2.540 3104 V HA 0.223 4.356 4.120 0.022 0.000 0.297 3104 V C 1.479 177.596 176.094 0.039 0.000 1.024 3104 V CA 1.352 63.667 62.300 0.024 0.000 1.105 3104 V CB 0.023 31.858 31.823 0.021 0.000 0.938 3104 V HN 1.051 nan 8.190 nan 0.000 0.482 3105 G N 3.777 112.604 108.800 0.045 0.000 2.195 3105 G HA2 -0.174 3.799 3.960 0.022 0.000 0.224 3105 G HA3 -0.174 3.799 3.960 0.022 0.000 0.224 3105 G C -0.038 174.917 174.900 0.092 0.000 0.990 3105 G CA -0.021 45.119 45.100 0.066 0.000 0.639 3105 G HN 0.659 nan 8.290 nan 0.000 0.514 3106 D N -0.007 120.442 120.400 0.082 0.000 2.361 3106 D HA 0.495 5.148 4.640 0.022 0.000 0.239 3106 D C 0.575 176.928 176.300 0.087 0.000 1.200 3106 D CA 0.139 54.198 54.000 0.098 0.000 0.915 3106 D CB 1.543 42.441 40.800 0.165 0.000 1.170 3106 D HN 0.220 nan 8.370 nan 0.000 0.444 3107 V N 1.607 121.564 119.914 0.072 0.000 2.459 3107 V HA 0.392 4.525 4.120 0.022 0.000 0.295 3107 V C -0.087 176.047 176.094 0.067 0.000 1.029 3107 V CA -0.726 61.604 62.300 0.051 0.000 0.874 3107 V CB 1.346 33.177 31.823 0.013 0.000 0.985 3107 V HN 0.262 nan 8.190 nan 0.000 0.438 3108 L N 5.094 126.350 121.223 0.056 0.000 2.333 3108 L HA 0.651 5.004 4.340 0.022 0.000 0.280 3108 L C -0.758 176.129 176.870 0.028 0.000 1.004 3108 L CA -0.791 54.083 54.840 0.056 0.000 0.820 3108 L CB 2.026 44.109 42.059 0.039 0.000 1.247 3108 L HN 0.330 nan 8.230 nan 0.000 0.416 3109 V N 1.746 121.675 119.914 0.025 0.000 2.370 3109 V HA 0.314 4.448 4.120 0.022 0.000 0.283 3109 V C 0.252 176.351 176.094 0.009 0.000 1.023 3109 V CA -0.378 61.927 62.300 0.009 0.000 0.857 3109 V CB 1.715 33.535 31.823 -0.005 0.000 0.985 3109 V HN 0.734 nan 8.190 nan 0.000 0.443 3110 T N 3.495 118.051 114.554 0.003 0.000 2.743 3110 T HA 0.199 4.562 4.350 0.022 0.000 0.293 3110 T C 1.350 176.053 174.700 0.004 0.000 0.945 3110 T CA 0.195 62.294 62.100 -0.002 0.000 1.030 3110 T CB 1.223 70.085 68.868 -0.010 0.000 0.912 3110 T HN 0.965 nan 8.240 nan 0.000 0.483 3111 T N 0.918 115.477 114.554 0.008 0.000 2.851 3111 T HA 0.442 4.805 4.350 0.022 0.000 0.262 3111 T C 0.756 175.464 174.700 0.013 0.000 1.043 3111 T CA 0.339 62.450 62.100 0.019 0.000 1.140 3111 T CB 0.136 69.021 68.868 0.028 0.000 0.872 3111 T HN 0.751 nan 8.240 nan 0.000 0.446 3112 A N -0.092 122.726 122.820 -0.004 0.000 2.601 3112 A HA 0.681 5.014 4.320 0.022 0.000 0.291 3112 A C -1.069 176.493 177.584 -0.035 0.000 1.075 3112 A CA -0.845 51.184 52.037 -0.013 0.000 0.671 3112 A CB 1.295 20.286 19.000 -0.016 0.000 1.277 3112 A HN 0.214 nan 8.150 nan 0.000 0.417 3113 S N -0.241 115.436 115.700 -0.040 0.000 2.513 3113 S HA 0.574 5.058 4.470 0.022 0.000 0.299 3113 S C -0.397 174.146 174.600 -0.095 0.000 1.087 3113 S CA -0.536 57.620 58.200 -0.072 0.000 1.012 3113 S CB 1.665 64.833 63.200 -0.052 0.000 1.044 3113 S HN 0.884 nan 8.310 nan 0.000 0.485 3114 V N 3.520 123.324 119.914 -0.183 0.000 2.479 3114 V HA 0.157 4.290 4.120 0.022 0.000 0.281 3114 V C 0.631 176.634 176.094 -0.152 0.000 1.031 3114 V CA 0.069 62.222 62.300 -0.245 0.000 1.038 3114 V CB -0.194 31.274 31.823 -0.592 0.000 0.981 3114 V HN 0.696 nan 8.190 nan 0.000 0.478 3115 R N 5.323 125.789 120.500 -0.057 0.000 2.891 3115 R HA 0.316 4.669 4.340 0.022 0.000 0.248 3115 R C 0.084 176.417 176.300 0.056 0.000 1.439 3115 R CA -0.120 55.988 56.100 0.013 0.000 1.288 3115 R CB 0.018 30.351 30.300 0.054 0.000 1.212 3115 R HN 0.677 nan 8.270 nan 0.000 0.605 3116 L N 1.963 123.224 121.223 0.063 0.000 2.851 3116 L HA 0.137 4.490 4.340 0.022 0.000 0.237 3116 L C 0.233 177.193 176.870 0.150 0.000 1.257 3116 L CA -0.283 54.664 54.840 0.178 0.000 1.061 3116 L CB -0.690 41.526 42.059 0.261 0.000 1.372 3116 L HN 0.489 nan 8.230 nan 0.000 0.493 3117 D N -1.297 119.163 120.400 0.100 0.000 2.525 3117 D HA 0.320 4.973 4.640 0.022 0.000 0.249 3117 D C 0.783 177.132 176.300 0.082 0.000 1.072 3117 D CA -0.403 53.642 54.000 0.075 0.000 1.067 3117 D CB 1.794 42.621 40.800 0.044 0.000 1.282 3117 D HN -0.076 nan 8.370 nan 0.000 0.587 3118 G N -1.165 107.665 108.800 0.050 0.000 2.724 3118 G HA2 0.233 4.206 3.960 0.022 0.000 0.205 3118 G HA3 0.233 4.206 3.960 0.022 0.000 0.205 3118 G C 1.284 176.170 174.900 -0.024 0.000 1.112 3118 G CA 0.564 45.694 45.100 0.049 0.000 0.793 3118 G HN 0.615 nan 8.290 nan 0.000 0.526 3119 A N 1.769 124.526 122.820 -0.107 0.000 1.969 3119 A HA -0.004 4.329 4.320 0.022 0.000 0.218 3119 A C 2.678 180.330 177.584 0.113 0.000 1.169 3119 A CA 2.368 54.287 52.037 -0.195 0.000 0.635 3119 A CB -0.679 18.279 19.000 -0.070 0.000 0.810 3119 A HN 0.713 nan 8.150 nan 0.000 0.445 3120 S N 0.300 116.096 115.700 0.161 0.000 2.383 3120 S HA -0.140 4.343 4.470 0.022 0.000 0.229 3120 S C 1.727 176.480 174.600 0.255 0.000 1.030 3120 S CA 1.540 59.882 58.200 0.235 0.000 1.002 3120 S CB -0.782 62.501 63.200 0.138 0.000 0.829 3120 S HN 0.448 nan 8.310 nan 0.000 0.467 3121 L N 0.789 122.138 121.223 0.209 0.000 2.362 3121 L HA -0.007 4.347 4.340 0.022 0.000 0.219 3121 L C 2.324 179.296 176.870 0.170 0.000 1.134 3121 L CA 1.083 56.035 54.840 0.188 0.000 0.807 3121 L CB -0.687 41.481 42.059 0.181 0.000 0.927 3121 L HN 0.506 nan 8.230 nan 0.000 0.447 3122 H N -1.874 117.143 119.070 -0.089 0.000 2.547 3122 H HA 0.026 4.592 4.556 0.018 0.000 0.266 3122 H C 1.218 176.190 175.328 -0.594 0.000 0.988 3122 H CA 0.536 56.377 56.048 -0.345 0.000 1.147 3122 H CB 0.413 29.894 29.762 -0.468 0.000 1.365 3122 H HN 0.358 nan 8.280 nan 0.000 0.589 3123 F N -0.390 119.587 119.950 0.044 0.000 2.699 3123 F HA 0.435 4.974 4.527 0.020 0.000 0.295 3123 F C 0.817 176.533 175.800 -0.140 0.000 1.052 3123 F CA -0.049 57.919 58.000 -0.054 0.000 1.239 3123 F CB 1.074 40.029 39.000 -0.075 0.000 1.018 3123 F HN -0.036 nan 8.300 nan 0.000 0.627 3124 A N 0.403 123.252 122.820 0.048 0.000 2.589 3124 A HA 0.634 4.967 4.320 0.022 0.000 0.296 3124 A C -2.816 174.795 177.584 0.044 0.000 1.062 3124 A CA -1.414 50.582 52.037 -0.068 0.000 0.686 3124 A CB 0.690 19.484 19.000 -0.344 0.000 1.282 3124 A HN -0.181 nan 8.150 nan 0.000 0.404 3125 P HA 0.144 nan 4.420 nan 0.000 0.272 3125 P C 0.834 178.216 177.300 0.136 0.000 1.240 3125 P CA -0.262 62.890 63.100 0.087 0.000 0.791 3125 P CB 0.460 32.206 31.700 0.075 0.000 0.978 3126 M N 1.263 120.931 119.600 0.113 0.000 2.260 3126 M HA -0.190 4.303 4.480 0.022 0.000 0.261 3126 M C 1.467 177.842 176.300 0.125 0.000 1.066 3126 M CA 1.920 57.290 55.300 0.117 0.000 1.082 3126 M CB -1.276 31.378 32.600 0.090 0.000 1.388 3126 M HN 0.318 nan 8.290 nan 0.000 0.419 3127 E N -1.029 119.245 120.200 0.123 0.000 2.204 3127 E HA -0.087 4.276 4.350 0.022 0.000 0.195 3127 E C 0.251 176.923 176.600 0.121 0.000 0.990 3127 E CA 0.528 56.990 56.400 0.103 0.000 0.821 3127 E CB -0.409 29.345 29.700 0.090 0.000 0.750 3127 E HN 0.476 nan 8.360 nan 0.000 0.477 3128 F N 2.406 122.377 119.950 0.035 0.000 2.495 3128 F HA 0.141 4.677 4.527 0.014 0.000 0.365 3128 F C -1.948 173.870 175.800 0.030 0.000 1.090 3128 F CA -2.756 55.264 58.000 0.034 0.000 1.235 3128 F CB 0.579 39.605 39.000 0.044 0.000 1.119 3128 F HN -0.117 nan 8.300 nan 0.000 0.562 3129 P HA 0.146 nan 4.420 nan 0.000 0.281 3129 P C -1.209 176.105 177.300 0.024 0.000 1.252 3129 P CA -0.400 62.616 63.100 -0.141 0.000 0.778 3129 P CB 1.236 32.788 31.700 -0.246 0.000 0.895 3130 A N 3.941 126.803 122.820 0.070 0.000 3.063 3130 A HA 0.252 4.585 4.320 0.022 0.000 0.263 3130 A C 0.293 177.900 177.584 0.038 0.000 1.736 3130 A CA -0.320 51.768 52.037 0.086 0.000 1.408 3130 A CB -0.980 18.052 19.000 0.055 0.000 1.108 3130 A HN 0.468 nan 8.150 nan 0.000 0.621 3131 V N 1.586 121.521 119.914 0.035 0.000 2.472 3131 V HA 0.694 4.828 4.120 0.022 0.000 0.290 3131 V C 0.628 176.748 176.094 0.043 0.000 1.037 3131 V CA -0.223 62.087 62.300 0.016 0.000 0.908 3131 V CB 1.338 33.148 31.823 -0.022 0.000 0.985 3131 V HN 0.871 nan 8.190 nan 0.000 0.454 3132 A N 4.309 127.153 122.820 0.041 0.000 2.332 3132 A HA 0.397 4.730 4.320 0.022 0.000 0.258 3132 A C 0.060 177.689 177.584 0.074 0.000 1.087 3132 A CA -0.212 51.855 52.037 0.049 0.000 0.802 3132 A CB 0.183 19.204 19.000 0.035 0.000 1.042 3132 A HN 1.036 nan 8.150 nan 0.000 0.489 3133 D N 0.025 120.472 120.400 0.078 0.000 2.424 3133 D HA 0.098 4.751 4.640 0.022 0.000 0.244 3133 D C 0.660 177.030 176.300 0.116 0.000 1.134 3133 D CA 0.006 54.068 54.000 0.102 0.000 0.881 3133 D CB 0.160 41.012 40.800 0.086 0.000 1.191 3133 D HN 0.380 nan 8.370 nan 0.000 0.445 3134 F N 4.002 123.961 119.950 0.015 0.000 2.134 3134 F HA -0.085 4.454 4.527 0.021 0.000 0.299 3134 F C 1.991 177.796 175.800 0.009 0.000 1.097 3134 F CA 1.725 59.730 58.000 0.009 0.000 1.264 3134 F CB -0.346 38.657 39.000 0.005 0.000 1.001 3134 F HN 0.482 nan 8.300 nan 0.000 0.479 3135 A N -0.649 122.144 122.820 -0.045 0.000 1.898 3135 A HA -0.168 4.165 4.320 0.022 0.000 0.216 3135 A C 2.354 179.852 177.584 -0.144 0.000 1.181 3135 A CA 1.625 53.581 52.037 -0.136 0.000 0.620 3135 A CB -1.628 17.376 19.000 0.006 0.000 0.819 3135 A HN 0.554 nan 8.150 nan 0.000 0.442 3136 C N -0.922 118.336 119.300 -0.070 0.000 2.432 3136 C HA -0.085 4.388 4.460 0.022 0.000 0.277 3136 C C 3.059 177.998 174.990 -0.085 0.000 1.249 3136 C CA 1.591 60.578 59.018 -0.052 0.000 1.725 3136 C CB -1.492 26.247 27.740 -0.001 0.000 2.028 3136 C HN 0.652 nan 8.230 nan 0.000 0.477 3137 T N 0.501 114.989 114.554 -0.108 0.000 2.746 3137 T HA -0.165 4.198 4.350 0.022 0.000 0.267 3137 T C 1.775 176.365 174.700 -0.183 0.000 1.039 3137 T CA 2.142 64.172 62.100 -0.116 0.000 1.142 3137 T CB -0.597 68.220 68.868 -0.084 0.000 0.866 3137 T HN 0.591 nan 8.240 nan 0.000 0.444 3138 T N 2.127 116.480 114.554 -0.335 0.000 2.684 3138 T HA -0.079 4.285 4.350 0.022 0.000 0.267 3138 T C 2.430 177.017 174.700 -0.189 0.000 1.036 3138 T CA 1.281 63.176 62.100 -0.342 0.000 1.148 3138 T CB -0.645 67.893 68.868 -0.549 0.000 0.863 3138 T HN 0.454 nan 8.240 nan 0.000 0.436 3139 A N 1.131 123.857 122.820 -0.156 0.000 1.908 3139 A HA -0.030 4.303 4.320 0.022 0.000 0.218 3139 A C 2.324 179.864 177.584 -0.073 0.000 1.181 3139 A CA 1.334 53.314 52.037 -0.095 0.000 0.627 3139 A CB -0.879 18.076 19.000 -0.074 0.000 0.818 3139 A HN 0.483 nan 8.150 nan 0.000 0.445 3140 L N -0.727 120.453 121.223 -0.071 0.000 2.017 3140 L HA -0.158 4.195 4.340 0.022 0.000 0.208 3140 L C 2.550 179.388 176.870 -0.053 0.000 1.073 3140 L CA 1.143 55.953 54.840 -0.050 0.000 0.745 3140 L CB -0.640 41.396 42.059 -0.039 0.000 0.894 3140 L HN 0.242 nan 8.230 nan 0.000 0.432 3141 V N -0.125 119.749 119.914 -0.067 0.000 2.295 3141 V HA -0.286 3.847 4.120 0.022 0.000 0.246 3141 V C 2.349 178.407 176.094 -0.061 0.000 1.049 3141 V CA 1.927 64.190 62.300 -0.062 0.000 1.024 3141 V CB -0.480 31.302 31.823 -0.068 0.000 0.648 3141 V HN 0.457 nan 8.190 nan 0.000 0.447 3142 E N -0.058 120.102 120.200 -0.066 0.000 2.152 3142 E HA -0.086 4.277 4.350 0.022 0.000 0.192 3142 E C 2.283 178.854 176.600 -0.048 0.000 0.983 3142 E CA 1.030 57.396 56.400 -0.056 0.000 0.818 3142 E CB -0.270 29.395 29.700 -0.059 0.000 0.758 3142 E HN 0.601 nan 8.360 nan 0.000 0.467 3143 A N 1.404 124.196 122.820 -0.047 0.000 1.930 3143 A HA -0.058 4.275 4.320 0.022 0.000 0.217 3143 A C 2.360 179.919 177.584 -0.042 0.000 1.175 3143 A CA 1.453 53.467 52.037 -0.038 0.000 0.627 3143 A CB -0.457 18.524 19.000 -0.032 0.000 0.815 3143 A HN 0.281 nan 8.150 nan 0.000 0.443 3144 A N -0.156 122.634 122.820 -0.049 0.000 1.969 3144 A HA -0.124 4.209 4.320 0.022 0.000 0.218 3144 A C 2.077 179.616 177.584 -0.075 0.000 1.169 3144 A CA 1.763 53.763 52.037 -0.063 0.000 0.635 3144 A CB -0.349 18.614 19.000 -0.062 0.000 0.810 3144 A HN 0.541 nan 8.150 nan 0.000 0.445 3145 K N 0.335 120.697 120.400 -0.063 0.000 2.097 3145 K HA -0.104 4.229 4.320 0.022 0.000 0.205 3145 K C 2.366 178.933 176.600 -0.055 0.000 1.050 3145 K CA 1.506 57.757 56.287 -0.060 0.000 0.938 3145 K CB -0.169 32.302 32.500 -0.049 0.000 0.718 3145 K HN 0.644 nan 8.250 nan 0.000 0.442 3146 S N 1.281 116.953 115.700 -0.047 0.000 2.423 3146 S HA -0.119 4.364 4.470 0.022 0.000 0.231 3146 S C 1.914 176.490 174.600 -0.040 0.000 1.014 3146 S CA 1.099 59.277 58.200 -0.038 0.000 0.965 3146 S CB -0.474 62.708 63.200 -0.030 0.000 0.785 3146 S HN 0.436 nan 8.310 nan 0.000 0.495 3147 I N -2.079 118.459 120.570 -0.053 0.000 3.956 3147 I HA 0.599 4.782 4.170 0.022 0.000 0.333 3147 I C 1.302 177.355 176.117 -0.108 0.000 1.302 3147 I CA 0.309 61.573 61.300 -0.061 0.000 1.122 3147 I CB -0.194 37.780 38.000 -0.043 0.000 1.013 3147 I HN 0.288 nan 8.210 nan 0.000 0.405 3148 G N 1.346 110.082 108.800 -0.107 0.000 2.160 3148 G HA2 -0.192 3.782 3.960 0.022 0.000 0.251 3148 G HA3 -0.192 3.782 3.960 0.022 0.000 0.251 3148 G C 0.425 175.220 174.900 -0.174 0.000 1.008 3148 G CA 0.061 45.091 45.100 -0.116 0.000 0.724 3148 G HN 1.007 nan 8.290 nan 0.000 0.514 3149 A N 0.008 122.692 122.820 -0.226 0.000 2.425 3149 A HA 0.650 4.983 4.320 0.022 0.000 0.249 3149 A C 0.957 178.434 177.584 -0.177 0.000 1.084 3149 A CA 0.870 52.737 52.037 -0.283 0.000 0.781 3149 A CB 0.330 19.153 19.000 -0.295 0.000 1.019 3149 A HN 0.896 nan 8.150 nan 0.000 0.490 3150 T N 3.256 117.721 114.554 -0.148 0.000 2.754 3150 T HA 0.348 4.711 4.350 0.022 0.000 0.282 3150 T C 0.162 174.748 174.700 -0.190 0.000 0.923 3150 T CA 0.668 62.682 62.100 -0.143 0.000 1.164 3150 T CB -0.501 68.327 68.868 -0.066 0.000 0.873 3150 T HN 0.645 nan 8.240 nan 0.000 0.537 3151 T N 4.545 118.927 114.554 -0.287 0.000 2.863 3151 T HA 0.425 4.789 4.350 0.022 0.000 0.285 3151 T C -0.541 173.892 174.700 -0.446 0.000 1.009 3151 T CA -0.851 61.099 62.100 -0.251 0.000 0.989 3151 T CB 1.136 69.925 68.868 -0.133 0.000 1.004 3151 T HN 0.544 nan 8.240 nan 0.000 0.455 3152 H N 0.638 119.709 119.070 0.002 0.000 2.637 3152 H HA 0.596 5.165 4.556 0.022 0.000 0.363 3152 H C -1.049 174.282 175.328 0.006 0.000 1.131 3152 H CA -0.636 55.422 56.048 0.017 0.000 1.183 3152 H CB 1.996 31.771 29.762 0.022 0.000 1.637 3152 H HN 0.283 nan 8.280 nan 0.000 0.531 3153 V N 1.833 121.819 119.914 0.120 0.000 2.487 3153 V HA 0.717 4.850 4.120 0.022 0.000 0.298 3153 V C 0.500 176.632 176.094 0.064 0.000 1.028 3153 V CA -0.249 62.090 62.300 0.064 0.000 0.860 3153 V CB 1.335 33.179 31.823 0.034 0.000 0.991 3153 V HN 1.107 nan 8.190 nan 0.000 0.427 3154 G N 3.114 111.938 108.800 0.040 0.000 2.392 3154 G HA2 0.411 4.385 3.960 0.022 0.000 0.260 3154 G HA3 0.411 4.385 3.960 0.022 0.000 0.260 3154 G C -1.438 173.461 174.900 -0.001 0.000 1.226 3154 G CA -0.356 44.759 45.100 0.025 0.000 0.913 3154 G HN 0.531 nan 8.290 nan 0.000 0.483 3155 V N 0.853 120.756 119.914 -0.018 0.000 2.567 3155 V HA 0.663 4.796 4.120 0.022 0.000 0.289 3155 V C 0.158 176.198 176.094 -0.091 0.000 1.049 3155 V CA -0.139 62.130 62.300 -0.051 0.000 0.969 3155 V CB 1.362 33.154 31.823 -0.052 0.000 0.995 3155 V HN 0.754 nan 8.190 nan 0.000 0.471 3156 T N 3.439 117.924 114.554 -0.114 0.000 2.841 3156 T HA 0.622 4.985 4.350 0.022 0.000 0.283 3156 T C -0.034 174.532 174.700 -0.224 0.000 1.000 3156 T CA -0.290 61.719 62.100 -0.152 0.000 0.977 3156 T CB 1.611 70.424 68.868 -0.092 0.000 0.979 3156 T HN 0.916 nan 8.240 nan 0.000 0.446 3157 A N 2.501 125.121 122.820 -0.334 0.000 2.347 3157 A HA 0.565 4.898 4.320 0.022 0.000 0.287 3157 A C 0.497 178.001 177.584 -0.134 0.000 1.199 3157 A CA -0.359 51.436 52.037 -0.403 0.000 0.851 3157 A CB 0.155 18.715 19.000 -0.732 0.000 1.118 3157 A HN 0.633 nan 8.150 nan 0.000 0.525 3158 S N 2.298 117.938 115.700 -0.101 0.000 2.448 3158 S HA 0.499 4.983 4.470 0.022 0.000 0.320 3158 S C -0.007 174.598 174.600 0.009 0.000 1.071 3158 S CA -0.325 57.861 58.200 -0.022 0.000 1.113 3158 S CB 0.325 63.508 63.200 -0.027 0.000 0.972 3158 S HN 0.912 nan 8.310 nan 0.000 0.465 3159 S N 3.246 118.956 115.700 0.017 0.000 2.509 3159 S HA 0.353 4.836 4.470 0.022 0.000 0.297 3159 S C 0.455 175.038 174.600 -0.029 0.000 1.118 3159 S CA -0.633 57.557 58.200 -0.016 0.000 1.074 3159 S CB 1.179 64.311 63.200 -0.115 0.000 1.038 3159 S HN 0.720 nan 8.310 nan 0.000 0.498 3160 D N 1.904 122.293 120.400 -0.018 0.000 2.371 3160 D HA 0.097 4.751 4.640 0.022 0.000 0.221 3160 D C 0.684 176.967 176.300 -0.028 0.000 0.986 3160 D CA 0.854 54.850 54.000 -0.007 0.000 0.899 3160 D CB 0.181 40.996 40.800 0.024 0.000 0.902 3160 D HN 0.709 nan 8.370 nan 0.000 0.530 3161 T N -3.992 110.509 114.554 -0.088 0.000 2.906 3161 T HA 0.286 4.649 4.350 0.022 0.000 0.295 3161 T C 0.514 175.146 174.700 -0.113 0.000 1.061 3161 T CA -0.876 61.183 62.100 -0.068 0.000 1.000 3161 T CB 1.209 70.022 68.868 -0.091 0.000 1.103 3161 T HN -0.123 nan 8.240 nan 0.000 0.486 3162 F N 0.183 119.999 119.950 -0.222 0.000 2.335 3162 F HA 0.167 4.707 4.527 0.022 0.000 0.296 3162 F C 1.026 176.489 175.800 -0.562 0.000 1.091 3162 F CA 0.846 58.597 58.000 -0.414 0.000 1.399 3162 F CB -0.030 38.667 39.000 -0.505 0.000 1.067 3162 F HN 0.692 nan 8.300 nan 0.000 0.520 3163 Y N 0.395 120.645 120.300 -0.082 0.000 2.344 3163 Y HA 0.139 4.702 4.550 0.021 0.000 0.261 3163 Y C -0.490 175.232 175.900 -0.298 0.000 1.080 3163 Y CA 0.348 58.355 58.100 -0.155 0.000 1.151 3163 Y CB -1.902 36.549 38.460 -0.015 0.000 1.059 3163 Y HN -0.221 nan 8.280 nan 0.000 0.490 3164 P HA -0.084 nan 4.420 nan 0.000 0.217 3164 P C 1.471 178.474 177.300 -0.495 0.000 1.150 3164 P CA 2.154 65.109 63.100 -0.241 0.000 0.832 3164 P CB -0.214 31.407 31.700 -0.132 0.000 0.787 3165 G N -0.151 108.221 108.800 -0.713 0.000 2.559 3165 G HA2 -0.183 3.790 3.960 0.022 0.000 0.216 3165 G HA3 -0.183 3.790 3.960 0.022 0.000 0.216 3165 G C 1.316 175.752 174.900 -0.772 0.000 1.126 3165 G CA 0.249 44.614 45.100 -1.226 0.000 0.778 3165 G HN 0.373 nan 8.290 nan 0.000 0.543 3166 Q N -0.588 118.761 119.800 -0.751 0.000 2.188 3166 Q HA 0.208 4.561 4.340 0.022 0.000 0.212 3166 Q C 0.004 175.642 176.000 -0.603 0.000 0.846 3166 Q CA -0.289 54.822 55.803 -1.153 0.000 0.989 3166 Q CB 0.523 28.453 28.738 -1.348 0.000 1.114 3166 Q HN 0.565 nan 8.270 nan 0.000 0.488 3167 E N 1.676 121.661 120.200 -0.359 0.000 2.269 3167 E HA -0.233 4.130 4.350 0.022 0.000 0.223 3167 E C -0.919 175.508 176.600 -0.289 0.000 1.244 3167 E CA 0.150 56.395 56.400 -0.257 0.000 0.713 3167 E CB -0.341 29.359 29.700 -0.001 0.000 1.178 3167 E HN 0.338 nan 8.360 nan 0.000 0.370 3168 R N 0.146 120.463 120.500 -0.305 0.000 2.254 3168 R HA 0.197 4.551 4.340 0.022 0.000 0.318 3168 R C 0.327 176.515 176.300 -0.186 0.000 1.031 3168 R CA -0.138 55.882 56.100 -0.135 0.000 0.905 3168 R CB 0.485 30.771 30.300 -0.024 0.000 1.050 3168 R HN 0.217 nan 8.270 nan 0.000 0.456 3169 Y N 0.054 120.387 120.300 0.055 0.000 2.481 3169 Y HA -0.034 4.529 4.550 0.022 0.000 0.258 3169 Y C 1.005 176.931 175.900 0.043 0.000 1.103 3169 Y CA -0.152 57.974 58.100 0.043 0.000 1.287 3169 Y CB 0.450 38.926 38.460 0.027 0.000 1.108 3169 Y HN 0.562 nan 8.280 nan 0.000 0.529 3170 D N 1.481 121.996 120.400 0.192 0.000 2.767 3170 D HA 0.005 4.659 4.640 0.022 0.000 0.231 3170 D C 0.123 176.476 176.300 0.089 0.000 1.105 3170 D CA 0.257 54.338 54.000 0.135 0.000 1.024 3170 D CB -0.589 40.292 40.800 0.134 0.000 1.123 3170 D HN 0.239 nan 8.370 nan 0.000 0.470 3171 T N -3.560 111.019 114.554 0.042 0.000 2.883 3171 T HA 0.237 4.600 4.350 0.022 0.000 0.284 3171 T C 0.945 175.646 174.700 0.002 0.000 1.041 3171 T CA -0.965 61.109 62.100 -0.044 0.000 1.007 3171 T CB 0.901 69.719 68.868 -0.083 0.000 1.220 3171 T HN 0.119 nan 8.240 nan 0.000 0.552 3172 Y N 1.338 121.569 120.300 -0.116 0.000 2.128 3172 Y HA -0.168 4.395 4.550 0.021 0.000 0.284 3172 Y C 2.790 178.668 175.900 -0.036 0.000 1.154 3172 Y CA 2.675 60.732 58.100 -0.072 0.000 1.149 3172 Y CB -0.342 38.068 38.460 -0.085 0.000 0.976 3172 Y HN 0.749 nan 8.280 nan 0.000 0.505 3173 S N -1.062 114.561 115.700 -0.129 0.000 2.425 3173 S HA 0.126 4.609 4.470 0.022 0.000 0.225 3173 S C 1.912 176.455 174.600 -0.095 0.000 1.024 3173 S CA 0.718 58.810 58.200 -0.180 0.000 0.951 3173 S CB -0.496 62.686 63.200 -0.029 0.000 0.796 3173 S HN 1.004 nan 8.310 nan 0.000 0.498 3174 G N 1.473 110.260 108.800 -0.021 0.000 2.168 3174 G HA2 -0.332 3.642 3.960 0.022 0.000 0.263 3174 G HA3 -0.332 3.642 3.960 0.022 0.000 0.263 3174 G C 0.101 175.086 174.900 0.142 0.000 0.977 3174 G CA 0.454 45.594 45.100 0.067 0.000 0.659 3174 G HN 0.816 nan 8.290 nan 0.000 0.533 3175 R N -0.238 120.304 120.500 0.070 0.000 2.428 3175 R HA 0.635 4.988 4.340 0.022 0.000 0.294 3175 R C -0.769 175.544 176.300 0.023 0.000 1.000 3175 R CA -0.527 55.624 56.100 0.084 0.000 0.960 3175 R CB 1.400 31.730 30.300 0.049 0.000 1.076 3175 R HN 0.089 nan 8.270 nan 0.000 0.475 3176 V N 5.025 124.964 119.914 0.042 0.000 2.531 3176 V HA 0.202 4.335 4.120 0.022 0.000 0.301 3176 V C -0.005 176.140 176.094 0.085 0.000 1.034 3176 V CA -0.868 61.415 62.300 -0.028 0.000 0.865 3176 V CB 1.699 33.367 31.823 -0.258 0.000 0.995 3176 V HN 0.644 nan 8.190 nan 0.000 0.424 3177 V N 6.025 126.007 119.914 0.113 0.000 2.901 3177 V HA 0.063 4.196 4.120 0.022 0.000 0.307 3177 V C 1.874 178.035 176.094 0.112 0.000 1.084 3177 V CA 0.686 63.059 62.300 0.122 0.000 1.184 3177 V CB 0.914 32.826 31.823 0.148 0.000 0.941 3177 V HN 0.974 nan 8.190 nan 0.000 0.493 3178 R N 3.673 124.211 120.500 0.063 0.000 2.159 3178 R HA -0.248 4.105 4.340 0.022 0.000 0.252 3178 R C 2.303 178.591 176.300 -0.019 0.000 1.144 3178 R CA 2.671 58.788 56.100 0.028 0.000 0.961 3178 R CB -0.373 29.932 30.300 0.008 0.000 0.877 3178 R HN 0.833 nan 8.270 nan 0.000 0.444 3179 R N -0.721 119.733 120.500 -0.076 0.000 2.133 3179 R HA -0.185 4.168 4.340 0.022 0.000 0.247 3179 R C 1.517 177.585 176.300 -0.387 0.000 1.151 3179 R CA 2.151 58.088 56.100 -0.273 0.000 0.971 3179 R CB -0.211 29.844 30.300 -0.408 0.000 0.866 3179 R HN 0.322 nan 8.270 nan 0.000 0.447 3180 F N 0.147 120.114 119.950 0.028 0.000 2.721 3180 F HA 0.257 4.805 4.527 0.036 0.000 0.301 3180 F C 0.472 176.276 175.800 0.007 0.000 1.096 3180 F CA -0.354 57.662 58.000 0.027 0.000 1.308 3180 F CB 0.422 39.439 39.000 0.029 0.000 1.086 3180 F HN -0.285 nan 8.300 nan 0.000 0.587 3181 K N 0.990 121.478 120.400 0.147 0.000 2.453 3181 K HA 0.177 4.510 4.320 0.022 0.000 0.280 3181 K C 1.141 177.790 176.600 0.080 0.000 1.045 3181 K CA 0.879 57.254 56.287 0.145 0.000 1.059 3181 K CB 0.065 32.636 32.500 0.119 0.000 0.901 3181 K HN 0.392 nan 8.250 nan 0.000 0.475 3182 G N 2.076 110.943 108.800 0.110 0.000 2.155 3182 G HA2 -0.343 3.630 3.960 0.022 0.000 0.257 3182 G HA3 -0.343 3.630 3.960 0.022 0.000 0.257 3182 G C 0.892 175.756 174.900 -0.059 0.000 0.983 3182 G CA 0.839 45.959 45.100 0.032 0.000 0.676 3182 G HN 0.693 nan 8.290 nan 0.000 0.528 3183 S N -0.809 114.862 115.700 -0.049 0.000 2.387 3183 S HA 0.050 4.533 4.470 0.022 0.000 0.226 3183 S C 2.271 176.654 174.600 -0.361 0.000 1.026 3183 S CA 1.561 59.592 58.200 -0.281 0.000 0.972 3183 S CB -0.258 62.930 63.200 -0.021 0.000 0.814 3183 S HN 0.734 nan 8.310 nan 0.000 0.477 3184 M N 1.548 121.185 119.600 0.063 0.000 2.080 3184 M HA -0.121 4.373 4.480 0.022 0.000 0.260 3184 M C 2.449 178.791 176.300 0.070 0.000 1.068 3184 M CA 2.061 57.496 55.300 0.225 0.000 1.109 3184 M CB -0.298 32.490 32.600 0.314 0.000 1.342 3184 M HN 0.344 nan 8.290 nan 0.000 0.405 3185 E N 0.661 120.868 120.200 0.011 0.000 2.085 3185 E HA -0.252 4.111 4.350 0.022 0.000 0.194 3185 E C 1.618 178.181 176.600 -0.062 0.000 0.994 3185 E CA 1.961 58.355 56.400 -0.010 0.000 0.801 3185 E CB -0.222 29.470 29.700 -0.013 0.000 0.743 3185 E HN 0.700 nan 8.360 nan 0.000 0.453 3186 E N -0.533 119.552 120.200 -0.192 0.000 2.051 3186 E HA -0.187 4.177 4.350 0.022 0.000 0.192 3186 E C 2.104 178.621 176.600 -0.138 0.000 0.991 3186 E CA 1.539 57.775 56.400 -0.273 0.000 0.799 3186 E CB -0.371 29.003 29.700 -0.542 0.000 0.748 3186 E HN 0.447 nan 8.360 nan 0.000 0.449 3187 W N 1.317 122.623 121.300 0.011 0.000 2.358 3187 W HA -0.172 4.492 4.660 0.007 0.000 0.303 3187 W C 2.500 178.988 176.519 -0.052 0.000 1.208 3187 W CA 0.212 57.535 57.345 -0.036 0.000 1.274 3187 W CB -0.180 29.220 29.460 -0.100 0.000 1.138 3187 W HN 0.108 nan 8.180 nan 0.000 0.515 3188 Q N 0.441 120.335 119.800 0.156 0.000 2.061 3188 Q HA -0.203 4.150 4.340 0.022 0.000 0.204 3188 Q C 2.495 178.536 176.000 0.068 0.000 0.984 3188 Q CA 1.863 57.715 55.803 0.081 0.000 0.846 3188 Q CB -0.610 28.161 28.738 0.056 0.000 0.902 3188 Q HN 0.336 nan 8.270 nan 0.000 0.421 3189 A N 0.347 123.199 122.820 0.053 0.000 2.015 3189 A HA -0.102 4.231 4.320 0.022 0.000 0.219 3189 A C 1.849 179.466 177.584 0.055 0.000 1.163 3189 A CA 1.049 53.109 52.037 0.039 0.000 0.646 3189 A CB -0.300 18.708 19.000 0.013 0.000 0.806 3189 A HN 0.302 nan 8.150 nan 0.000 0.448 3190 M N -1.345 118.310 119.600 0.092 0.000 2.561 3190 M HA 0.152 4.645 4.480 0.022 0.000 0.238 3190 M C 1.313 177.665 176.300 0.087 0.000 1.131 3190 M CA 0.779 56.144 55.300 0.107 0.000 1.046 3190 M CB 0.222 32.936 32.600 0.190 0.000 1.532 3190 M HN 0.615 nan 8.290 nan 0.000 0.497 3191 G N 0.790 109.635 108.800 0.075 0.000 2.141 3191 G HA2 -0.197 3.776 3.960 0.022 0.000 0.242 3191 G HA3 -0.197 3.776 3.960 0.022 0.000 0.242 3191 G C 0.022 174.942 174.900 0.034 0.000 0.982 3191 G CA -0.238 44.896 45.100 0.057 0.000 0.662 3191 G HN 0.305 nan 8.290 nan 0.000 0.527 3192 V N 1.785 121.717 119.914 0.030 0.000 2.529 3192 V HA 0.226 4.360 4.120 0.022 0.000 0.292 3192 V C 1.853 177.895 176.094 -0.086 0.000 1.028 3192 V CA 0.967 63.239 62.300 -0.047 0.000 1.074 3192 V CB 1.167 32.938 31.823 -0.086 0.000 0.958 3192 V HN 0.402 nan 8.190 nan 0.000 0.481 3193 M N 3.221 122.755 119.600 -0.110 0.000 2.193 3193 M HA 0.068 4.561 4.480 0.022 0.000 0.265 3193 M C 0.726 176.923 176.300 -0.172 0.000 1.071 3193 M CA 1.234 56.453 55.300 -0.134 0.000 1.140 3193 M CB -0.035 32.501 32.600 -0.106 0.000 1.369 3193 M HN 0.948 nan 8.290 nan 0.000 0.423 3194 N N -1.771 116.808 118.700 -0.202 0.000 3.020 3194 N HA 0.193 4.946 4.740 0.022 0.000 0.248 3194 N C -1.954 173.391 175.510 -0.275 0.000 1.480 3194 N CA -0.667 52.268 53.050 -0.192 0.000 0.874 3194 N CB 1.181 39.612 38.487 -0.094 0.000 1.433 3194 N HN -0.090 nan 8.380 nan 0.000 0.530 3195 Y N -0.296 119.949 120.300 -0.092 0.000 2.377 3195 Y HA 0.457 5.019 4.550 0.018 0.000 0.339 3195 Y C 0.325 176.166 175.900 -0.099 0.000 1.011 3195 Y CA -0.184 57.846 58.100 -0.118 0.000 1.093 3195 Y CB 1.550 39.920 38.460 -0.149 0.000 1.201 3195 Y HN 0.781 nan 8.280 nan 0.000 0.455 3196 E N 0.099 120.355 120.200 0.094 0.000 2.391 3196 E HA 0.552 4.915 4.350 0.022 0.000 0.256 3196 E C -0.972 175.647 176.600 0.032 0.000 0.975 3196 E CA -0.728 55.701 56.400 0.049 0.000 0.881 3196 E CB 1.208 30.925 29.700 0.029 0.000 1.728 3196 E HN 0.450 nan 8.360 nan 0.000 0.446 3197 M N -0.682 118.932 119.600 0.024 0.000 2.327 3197 M HA 0.328 4.822 4.480 0.022 0.000 0.365 3197 M C -0.184 176.121 176.300 0.009 0.000 0.992 3197 M CA 0.222 55.532 55.300 0.015 0.000 0.985 3197 M CB 0.762 33.378 32.600 0.027 0.000 1.673 3197 M HN 0.505 nan 8.290 nan 0.000 0.586 3198 E N -0.729 119.475 120.200 0.005 0.000 2.535 3198 E HA 0.076 4.439 4.350 0.022 0.000 0.216 3198 E C 1.771 178.363 176.600 -0.013 0.000 0.845 3198 E CA 0.587 56.986 56.400 -0.002 0.000 1.306 3198 E CB 0.436 30.138 29.700 0.003 0.000 1.291 3198 E HN 0.297 nan 8.360 nan 0.000 0.635 3199 S N 0.689 116.383 115.700 -0.011 0.000 2.406 3199 S HA 0.002 4.485 4.470 0.022 0.000 0.228 3199 S C 2.203 176.791 174.600 -0.019 0.000 1.020 3199 S CA 0.789 58.978 58.200 -0.017 0.000 0.965 3199 S CB -0.153 63.038 63.200 -0.014 0.000 0.798 3199 S HN 0.212 nan 8.310 nan 0.000 0.488 3200 A N 1.901 124.713 122.820 -0.013 0.000 1.883 3200 A HA -0.050 4.284 4.320 0.022 0.000 0.217 3200 A C 2.433 180.019 177.584 0.003 0.000 1.186 3200 A CA 2.214 54.251 52.037 0.000 0.000 0.624 3200 A CB -1.706 17.299 19.000 0.008 0.000 0.822 3200 A HN 0.572 nan 8.150 nan 0.000 0.444 3201 T N -0.010 114.539 114.554 -0.009 0.000 2.701 3201 T HA -0.117 4.246 4.350 0.022 0.000 0.263 3201 T C 1.882 176.505 174.700 -0.128 0.000 1.040 3201 T CA 1.470 63.551 62.100 -0.031 0.000 1.147 3201 T CB -0.451 68.408 68.868 -0.014 0.000 0.865 3201 T HN 0.344 nan 8.240 nan 0.000 0.426 3202 L N 1.109 122.262 121.223 -0.118 0.000 1.990 3202 L HA -0.050 4.303 4.340 0.022 0.000 0.213 3202 L C 2.193 178.970 176.870 -0.155 0.000 1.072 3202 L CA 1.756 56.495 54.840 -0.169 0.000 0.755 3202 L CB -0.713 41.283 42.059 -0.106 0.000 0.889 3202 L HN 0.251 nan 8.230 nan 0.000 0.432 3203 L N -1.403 119.777 121.223 -0.072 0.000 2.056 3203 L HA -0.165 4.188 4.340 0.022 0.000 0.207 3203 L C 2.348 179.220 176.870 0.002 0.000 1.078 3203 L CA 1.609 56.436 54.840 -0.022 0.000 0.749 3203 L CB -1.155 40.911 42.059 0.011 0.000 0.901 3203 L HN 0.307 nan 8.230 nan 0.000 0.433 3204 T N 0.669 115.224 114.554 0.002 0.000 2.737 3204 T HA -0.207 4.156 4.350 0.022 0.000 0.265 3204 T C 1.857 176.484 174.700 -0.121 0.000 1.038 3204 T CA 1.874 64.004 62.100 0.051 0.000 1.144 3204 T CB -0.254 68.669 68.868 0.093 0.000 0.866 3204 T HN 0.442 nan 8.240 nan 0.000 0.434 3205 M N 0.186 119.572 119.600 -0.356 0.000 2.296 3205 M HA 0.011 4.504 4.480 0.022 0.000 0.265 3205 M C 2.143 178.183 176.300 -0.433 0.000 1.064 3205 M CA 1.401 56.251 55.300 -0.751 0.000 1.109 3205 M CB -1.001 30.672 32.600 -1.544 0.000 1.396 3205 M HN 0.176 nan 8.290 nan 0.000 0.430 3206 C N 1.229 120.368 119.300 -0.268 0.000 2.522 3206 C HA 0.229 4.703 4.460 0.022 0.000 0.280 3206 C C 3.247 178.228 174.990 -0.014 0.000 1.303 3206 C CA 0.905 59.846 59.018 -0.129 0.000 1.709 3206 C CB -0.990 26.702 27.740 -0.080 0.000 2.071 3206 C HN 0.754 nan 8.230 nan 0.000 0.492 3207 A N 1.001 123.851 122.820 0.050 0.000 2.067 3207 A HA -0.102 4.231 4.320 0.022 0.000 0.219 3207 A C 2.096 179.801 177.584 0.202 0.000 1.158 3207 A CA 1.992 54.134 52.037 0.174 0.000 0.661 3207 A CB -0.531 18.640 19.000 0.284 0.000 0.801 3207 A HN 0.706 nan 8.150 nan 0.000 0.452 3208 S N -2.039 113.658 115.700 -0.005 0.000 2.556 3208 S HA 0.198 4.681 4.470 0.022 0.000 0.216 3208 S C 0.922 175.474 174.600 -0.081 0.000 0.970 3208 S CA 0.175 58.256 58.200 -0.199 0.000 0.912 3208 S CB 0.135 62.971 63.200 -0.607 0.000 0.790 3208 S HN 0.617 nan 8.310 nan 0.000 0.504 3209 Q N 0.143 119.925 119.800 -0.029 0.000 2.093 3209 Q HA 0.341 4.694 4.340 0.022 0.000 0.217 3209 Q C 0.701 176.719 176.000 0.029 0.000 0.785 3209 Q CA 0.128 55.930 55.803 -0.002 0.000 1.038 3209 Q CB 1.157 29.884 28.738 -0.018 0.000 1.190 3209 Q HN 0.646 nan 8.270 nan 0.000 0.468 3210 G N 1.390 110.218 108.800 0.047 0.000 2.143 3210 G HA2 -0.266 3.707 3.960 0.022 0.000 0.248 3210 G HA3 -0.266 3.707 3.960 0.022 0.000 0.248 3210 G C -0.096 174.848 174.900 0.074 0.000 0.991 3210 G CA 0.121 45.258 45.100 0.062 0.000 0.689 3210 G HN 0.239 nan 8.290 nan 0.000 0.522 3211 L N -0.149 121.123 121.223 0.082 0.000 2.334 3211 L HA 0.643 4.997 4.340 0.022 0.000 0.275 3211 L C 0.972 177.924 176.870 0.137 0.000 1.036 3211 L CA -1.103 53.819 54.840 0.136 0.000 0.807 3211 L CB 1.244 43.415 42.059 0.188 0.000 1.231 3211 L HN 0.054 nan 8.230 nan 0.000 0.438 3212 R N 1.944 122.539 120.500 0.158 0.000 2.297 3212 R HA 0.752 5.106 4.340 0.022 0.000 0.308 3212 R C -0.722 175.683 176.300 0.174 0.000 1.029 3212 R CA -0.521 55.656 56.100 0.128 0.000 0.929 3212 R CB 1.536 31.886 30.300 0.083 0.000 1.046 3212 R HN 0.703 nan 8.270 nan 0.000 0.461 3213 A N 1.584 124.479 122.820 0.126 0.000 2.422 3213 A HA 0.755 5.088 4.320 0.022 0.000 0.302 3213 A C -0.609 177.019 177.584 0.073 0.000 1.041 3213 A CA -0.655 51.456 52.037 0.123 0.000 0.708 3213 A CB 2.077 21.126 19.000 0.081 0.000 1.257 3213 A HN 0.768 nan 8.150 nan 0.000 0.414 3214 G N -0.030 108.809 108.800 0.066 0.000 2.498 3214 G HA2 0.670 4.643 3.960 0.022 0.000 0.312 3214 G HA3 0.670 4.643 3.960 0.022 0.000 0.312 3214 G C -1.038 173.881 174.900 0.032 0.000 1.230 3214 G CA -0.607 44.513 45.100 0.034 0.000 0.968 3214 G HN 1.057 nan 8.290 nan 0.000 0.481 3215 M N 1.928 121.538 119.600 0.017 0.000 2.165 3215 M HA 0.629 5.122 4.480 0.022 0.000 0.283 3215 M C -1.762 174.543 176.300 0.009 0.000 0.978 3215 M CA -0.697 54.612 55.300 0.015 0.000 0.948 3215 M CB 1.881 34.487 32.600 0.009 0.000 1.599 3215 M HN 0.599 nan 8.290 nan 0.000 0.450 3216 V N 4.350 124.271 119.914 0.012 0.000 2.735 3216 V HA 1.051 5.184 4.120 0.022 0.000 0.310 3216 V C -1.447 174.656 176.094 0.015 0.000 1.061 3216 V CA 0.079 62.385 62.300 0.011 0.000 0.913 3216 V CB 1.876 33.704 31.823 0.008 0.000 1.005 3216 V HN 1.135 nan 8.190 nan 0.000 0.428 3217 A N 3.792 126.623 122.820 0.018 0.000 2.549 3217 A HA 0.894 5.227 4.320 0.022 0.000 0.297 3217 A C -0.286 177.315 177.584 0.028 0.000 1.061 3217 A CA -0.136 51.913 52.037 0.020 0.000 0.690 3217 A CB 1.841 20.851 19.000 0.016 0.000 1.287 3217 A HN 1.538 nan 8.150 nan 0.000 0.402 3218 G N 0.074 108.892 108.800 0.029 0.000 2.356 3218 G HA2 0.530 4.503 3.960 0.022 0.000 0.322 3218 G HA3 0.530 4.503 3.960 0.022 0.000 0.322 3218 G C -0.618 174.300 174.900 0.031 0.000 1.125 3218 G CA -0.374 44.748 45.100 0.036 0.000 0.885 3218 G HN 0.897 nan 8.290 nan 0.000 0.467 3219 V N 3.490 123.425 119.914 0.034 0.000 2.427 3219 V HA 0.090 4.223 4.120 0.022 0.000 0.268 3219 V C 1.071 177.179 176.094 0.024 0.000 1.046 3219 V CA -0.093 62.221 62.300 0.024 0.000 0.970 3219 V CB 0.692 32.524 31.823 0.016 0.000 1.001 3219 V HN 0.760 nan 8.190 nan 0.000 0.476 3220 I N 3.836 124.421 120.570 0.025 0.000 3.941 3220 I HA 0.448 4.632 4.170 0.022 0.000 0.321 3220 I C 0.305 176.438 176.117 0.027 0.000 1.284 3220 I CA 0.456 61.772 61.300 0.026 0.000 1.226 3220 I CB 0.612 38.630 38.000 0.029 0.000 1.045 3220 I HN 0.373 nan 8.210 nan 0.000 0.420 3221 V N 0.871 120.800 119.914 0.024 0.000 3.048 3221 V HA 0.478 4.611 4.120 0.022 0.000 0.303 3221 V C -1.810 174.290 176.094 0.009 0.000 1.214 3221 V CA -0.642 61.671 62.300 0.021 0.000 0.984 3221 V CB 2.361 34.202 31.823 0.031 0.000 1.054 3221 V HN 0.325 nan 8.190 nan 0.000 0.430 3222 N N 4.488 123.192 118.700 0.007 0.000 2.417 3222 N HA 0.401 5.155 4.740 0.022 0.000 0.274 3222 N C 0.604 176.121 175.510 0.011 0.000 0.987 3222 N CA -0.568 52.480 53.050 -0.003 0.000 0.912 3222 N CB 1.773 40.252 38.487 -0.013 0.000 1.177 3222 N HN 0.600 nan 8.380 nan 0.000 0.490 3223 R N 0.970 121.482 120.500 0.020 0.000 2.235 3223 R HA -0.037 4.316 4.340 0.022 0.000 0.213 3223 R C 1.440 177.766 176.300 0.044 0.000 1.059 3223 R CA 0.935 57.060 56.100 0.040 0.000 0.997 3223 R CB -0.708 29.640 30.300 0.080 0.000 0.884 3223 R HN 0.694 nan 8.270 nan 0.000 0.462 3224 T N -2.521 112.051 114.554 0.030 0.000 3.072 3224 T HA -0.060 4.303 4.350 0.022 0.000 0.266 3224 T C 1.626 176.343 174.700 0.028 0.000 1.127 3224 T CA 0.865 62.983 62.100 0.030 0.000 1.107 3224 T CB 0.168 69.049 68.868 0.021 0.000 0.910 3224 T HN 0.239 nan 8.240 nan 0.000 0.513 3225 Q N 0.501 120.316 119.800 0.025 0.000 2.499 3225 Q HA 0.242 4.595 4.340 0.022 0.000 0.213 3225 Q C 0.810 176.828 176.000 0.030 0.000 0.929 3225 Q CA 0.194 56.012 55.803 0.025 0.000 0.904 3225 Q CB 0.452 29.203 28.738 0.020 0.000 1.052 3225 Q HN 0.777 nan 8.270 nan 0.000 0.589 3226 Q N -1.133 118.686 119.800 0.032 0.000 2.482 3226 Q HA 0.312 4.665 4.340 0.022 0.000 0.286 3226 Q C -0.442 175.580 176.000 0.037 0.000 1.007 3226 Q CA -0.515 55.311 55.803 0.039 0.000 0.801 3226 Q CB 1.243 30.004 28.738 0.038 0.000 1.455 3226 Q HN -0.035 nan 8.270 nan 0.000 0.398 3227 E N 0.785 121.013 120.200 0.046 0.000 2.060 3227 E HA 0.056 4.419 4.350 0.022 0.000 0.189 3227 E C 0.604 177.224 176.600 0.033 0.000 0.974 3227 E CA 0.980 57.398 56.400 0.029 0.000 0.808 3227 E CB 0.162 29.897 29.700 0.060 0.000 0.768 3227 E HN 0.613 nan 8.360 nan 0.000 0.453 3228 I N 0.097 120.716 120.570 0.081 0.000 2.359 3228 I HA 0.402 4.585 4.170 0.022 0.000 0.294 3228 I C -2.653 173.515 176.117 0.085 0.000 0.987 3228 I CA -2.967 58.404 61.300 0.117 0.000 1.225 3228 I CB 1.146 39.234 38.000 0.147 0.000 1.366 3228 I HN -0.307 nan 8.210 nan 0.000 0.466 3229 P HA 0.198 nan 4.420 nan 0.000 0.272 3229 P C -0.734 176.595 177.300 0.047 0.000 1.230 3229 P CA -0.300 62.837 63.100 0.062 0.000 0.788 3229 P CB 0.437 32.177 31.700 0.067 0.000 0.949 3235 K N 0.146 120.521 120.400 -0.040 0.000 2.296 3235 K HA -0.043 4.290 4.320 0.022 0.000 0.200 3235 K C 1.515 178.063 176.600 -0.087 0.000 1.048 3235 K CA 1.260 57.513 56.287 -0.056 0.000 0.966 3235 K CB 0.254 32.720 32.500 -0.056 0.000 0.754 3235 K HN 0.411 nan 8.250 nan 0.000 0.466 3236 Q N 0.340 120.085 119.800 -0.093 0.000 2.135 3236 Q HA -0.116 4.238 4.340 0.022 0.000 0.204 3236 Q C 1.517 177.417 176.000 -0.168 0.000 0.981 3236 Q CA 2.156 57.864 55.803 -0.157 0.000 0.856 3236 Q CB -0.156 28.524 28.738 -0.097 0.000 0.902 3236 Q HN 0.231 nan 8.270 nan 0.000 0.425 3237 T N 0.829 115.343 114.554 -0.065 0.000 2.674 3237 T HA -0.129 4.235 4.350 0.022 0.000 0.265 3237 T C 1.369 176.058 174.700 -0.018 0.000 1.039 3237 T CA 1.423 63.516 62.100 -0.013 0.000 1.150 3237 T CB -0.220 68.651 68.868 0.005 0.000 0.864 3237 T HN 0.359 nan 8.240 nan 0.000 0.427 3238 E N 1.758 121.935 120.200 -0.038 0.000 2.077 3238 E HA -0.117 4.246 4.350 0.022 0.000 0.193 3238 E C 2.710 179.286 176.600 -0.041 0.000 0.989 3238 E CA 1.482 57.864 56.400 -0.031 0.000 0.800 3238 E CB -0.699 28.979 29.700 -0.037 0.000 0.746 3238 E HN 0.647 nan 8.360 nan 0.000 0.452 3239 S N 1.498 117.142 115.700 -0.093 0.000 2.359 3239 S HA -0.251 4.232 4.470 0.022 0.000 0.222 3239 S C 1.970 176.544 174.600 -0.043 0.000 1.038 3239 S CA 1.418 59.553 58.200 -0.109 0.000 1.051 3239 S CB -0.772 62.310 63.200 -0.197 0.000 0.944 3239 S HN 0.249 nan 8.310 nan 0.000 0.433 3240 H N 2.445 121.507 119.070 -0.013 0.000 2.289 3240 H HA 0.064 4.633 4.556 0.022 0.000 0.296 3240 H C 2.755 178.075 175.328 -0.013 0.000 1.091 3240 H CA 1.514 57.554 56.048 -0.013 0.000 1.274 3240 H CB -1.261 28.494 29.762 -0.011 0.000 1.364 3240 H HN 0.601 nan 8.280 nan 0.000 0.490 3241 A N 0.578 123.469 122.820 0.119 0.000 1.908 3241 A HA -0.135 4.198 4.320 0.022 0.000 0.218 3241 A C 2.889 180.492 177.584 0.033 0.000 1.181 3241 A CA 1.979 54.052 52.037 0.059 0.000 0.627 3241 A CB -0.896 18.129 19.000 0.042 0.000 0.818 3241 A HN 0.242 nan 8.150 nan 0.000 0.445 3242 V N -0.057 119.869 119.914 0.020 0.000 2.427 3242 V HA -0.253 3.880 4.120 0.022 0.000 0.248 3242 V C 2.399 178.497 176.094 0.007 0.000 1.051 3242 V CA 2.308 64.609 62.300 0.003 0.000 1.048 3242 V CB -0.698 31.115 31.823 -0.017 0.000 0.666 3242 V HN 0.545 nan 8.190 nan 0.000 0.456 3243 K N -0.190 120.224 120.400 0.023 0.000 2.097 3243 K HA -0.129 4.204 4.320 0.022 0.000 0.206 3243 K C 2.030 178.641 176.600 0.018 0.000 1.049 3243 K CA 1.284 57.586 56.287 0.026 0.000 0.933 3243 K CB -0.240 32.294 32.500 0.057 0.000 0.717 3243 K HN 0.284 nan 8.250 nan 0.000 0.442 3244 I N 0.556 121.139 120.570 0.022 0.000 2.179 3244 I HA -0.213 3.970 4.170 0.022 0.000 0.242 3244 I C 2.337 178.452 176.117 -0.002 0.000 1.088 3244 I CA 1.149 62.452 61.300 0.005 0.000 1.357 3244 I CB -1.119 36.883 38.000 0.004 0.000 1.051 3244 I HN -0.019 nan 8.210 nan 0.000 0.409 3245 V N 0.476 120.391 119.914 0.002 0.000 2.515 3245 V HA -0.182 3.951 4.120 0.022 0.000 0.250 3245 V C 2.520 178.611 176.094 -0.004 0.000 1.058 3245 V CA 1.297 63.597 62.300 -0.000 0.000 1.064 3245 V CB 0.046 31.872 31.823 0.006 0.000 0.675 3245 V HN 0.183 nan 8.190 nan 0.000 0.461 3246 V N -0.275 119.636 119.914 -0.004 0.000 2.379 3246 V HA -0.116 4.017 4.120 0.022 0.000 0.245 3246 V C 2.609 178.698 176.094 -0.009 0.000 1.044 3246 V CA 1.852 64.148 62.300 -0.007 0.000 1.036 3246 V CB -0.638 31.181 31.823 -0.007 0.000 0.664 3246 V HN 0.516 nan 8.190 nan 0.000 0.453 3247 E N 0.472 120.667 120.200 -0.008 0.000 2.150 3247 E HA -0.121 4.242 4.350 0.022 0.000 0.193 3247 E C 2.329 178.918 176.600 -0.018 0.000 0.985 3247 E CA 1.405 57.798 56.400 -0.012 0.000 0.814 3247 E CB -0.457 29.236 29.700 -0.012 0.000 0.752 3247 E HN 0.561 nan 8.360 nan 0.000 0.466 3248 A N 1.366 124.175 122.820 -0.019 0.000 1.930 3248 A HA -0.039 4.294 4.320 0.022 0.000 0.217 3248 A C 2.416 179.985 177.584 -0.024 0.000 1.175 3248 A CA 1.805 53.826 52.037 -0.026 0.000 0.627 3248 A CB -0.513 18.472 19.000 -0.026 0.000 0.815 3248 A HN 0.254 nan 8.150 nan 0.000 0.443 3249 A N 0.048 122.856 122.820 -0.019 0.000 1.940 3249 A HA -0.199 4.135 4.320 0.022 0.000 0.219 3249 A C 2.210 179.782 177.584 -0.020 0.000 1.176 3249 A CA 1.581 53.605 52.037 -0.020 0.000 0.631 3249 A CB -0.502 18.487 19.000 -0.017 0.000 0.814 3249 A HN 0.568 nan 8.150 nan 0.000 0.446 3250 R N -0.639 119.851 120.500 -0.017 0.000 2.091 3250 R HA -0.148 4.205 4.340 0.022 0.000 0.238 3250 R C 2.268 178.557 176.300 -0.017 0.000 1.136 3250 R CA 1.785 57.876 56.100 -0.015 0.000 0.959 3250 R CB -0.311 29.981 30.300 -0.013 0.000 0.856 3250 R HN 0.521 nan 8.270 nan 0.000 0.437 3251 R N 0.245 120.732 120.500 -0.021 0.000 2.235 3251 R HA 0.011 4.364 4.340 0.022 0.000 0.213 3251 R C 1.458 177.744 176.300 -0.023 0.000 1.059 3251 R CA 0.697 56.783 56.100 -0.023 0.000 0.997 3251 R CB 0.072 30.354 30.300 -0.031 0.000 0.884 3251 R HN 0.205 nan 8.270 nan 0.000 0.462 3252 L N 0.480 121.688 121.223 -0.024 0.000 2.728 3252 L HA 0.235 4.588 4.340 0.022 0.000 0.238 3252 L C 0.322 177.178 176.870 -0.023 0.000 1.143 3252 L CA -0.273 54.553 54.840 -0.023 0.000 0.937 3252 L CB 0.212 42.255 42.059 -0.027 0.000 1.225 3252 L HN 0.031 nan 8.230 nan 0.000 0.507 3253 L N 0.000 121.210 121.223 -0.021 0.000 2.949 3253 L HA 0.000 4.353 4.340 0.022 0.000 0.249 3253 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 3253 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 3253 L HN 0.000 nan 8.230 nan 0.000 0.502