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 3c74_1_C DATA FIRST_RESID 3004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAXX XXXXXSHAVK 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 0.000 174.589 174.600 -0.018 0.000 1.055 3004 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 3004 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 3005 D N 1.537 121.931 120.400 -0.009 0.000 2.346 3005 D HA 0.156 4.806 4.640 0.017 0.000 0.206 3005 D C 0.973 177.285 176.300 0.019 0.000 1.001 3005 D CA 1.081 55.085 54.000 0.006 0.000 0.871 3005 D CB 0.622 41.427 40.800 0.008 0.000 0.943 3005 D HN 0.519 nan 8.370 nan 0.000 0.518 3006 V N -2.402 117.518 119.914 0.010 0.000 3.046 3006 V HA 0.407 4.537 4.120 0.017 0.000 0.316 3006 V C 0.836 176.952 176.094 0.036 0.000 1.104 3006 V CA -1.022 61.301 62.300 0.039 0.000 1.006 3006 V CB 1.727 33.567 31.823 0.029 0.000 1.058 3006 V HN -0.105 nan 8.190 nan 0.000 0.440 3007 F N 0.304 120.203 119.950 -0.085 0.000 2.234 3007 F HA 0.075 4.613 4.527 0.017 0.000 0.296 3007 F C 1.979 177.595 175.800 -0.308 0.000 1.089 3007 F CA 2.059 59.943 58.000 -0.193 0.000 1.343 3007 F CB 0.209 39.079 39.000 -0.218 0.000 1.040 3007 F HN 0.806 nan 8.300 nan 0.000 0.498 3008 H N -0.872 118.117 119.070 -0.135 0.000 2.422 3008 H HA 0.186 4.753 4.556 0.018 0.000 0.303 3008 H C 2.041 177.253 175.328 -0.193 0.000 1.033 3008 H CA 1.123 57.054 56.048 -0.195 0.000 1.335 3008 H CB -0.200 29.494 29.762 -0.114 0.000 1.458 3008 H HN 0.091 nan 8.280 nan 0.000 0.556 3009 L N -0.270 120.912 121.223 -0.069 0.000 2.275 3009 L HA 0.059 4.410 4.340 0.017 0.000 0.215 3009 L C 1.234 178.096 176.870 -0.013 0.000 1.119 3009 L CA 0.828 55.662 54.840 -0.011 0.000 0.790 3009 L CB -0.397 41.638 42.059 -0.041 0.000 0.919 3009 L HN 0.580 nan 8.230 nan 0.000 0.443 3010 G N 0.954 109.621 108.800 -0.221 0.000 2.198 3010 G HA2 -0.265 3.705 3.960 0.017 0.000 0.257 3010 G HA3 -0.265 3.705 3.960 0.017 0.000 0.257 3010 G C -0.163 174.716 174.900 -0.036 0.000 1.042 3010 G CA 0.001 44.938 45.100 -0.271 0.000 0.791 3010 G HN 0.242 nan 8.290 nan 0.000 0.502 3011 L N 0.252 121.461 121.223 -0.025 0.000 2.354 3011 L HA 0.798 5.148 4.340 0.017 0.000 0.269 3011 L C 0.904 177.771 176.870 -0.005 0.000 1.005 3011 L CA -0.588 54.255 54.840 0.004 0.000 0.819 3011 L CB 2.254 44.326 42.059 0.020 0.000 1.311 3011 L HN 0.337 nan 8.230 nan 0.000 0.423 3012 T N -2.868 111.685 114.554 -0.002 0.000 2.936 3012 T HA 0.368 4.728 4.350 0.017 0.000 0.282 3012 T C 0.739 175.439 174.700 0.001 0.000 1.003 3012 T CA -0.884 61.215 62.100 -0.002 0.000 1.005 3012 T CB 1.743 70.609 68.868 -0.004 0.000 1.097 3012 T HN 0.505 nan 8.240 nan 0.000 0.532 3013 K N 0.294 120.695 120.400 0.002 0.000 2.097 3013 K HA -0.132 4.199 4.320 0.017 0.000 0.206 3013 K C 2.103 178.701 176.600 -0.002 0.000 1.049 3013 K CA 1.405 57.693 56.287 0.001 0.000 0.933 3013 K CB -0.348 32.153 32.500 0.002 0.000 0.717 3013 K HN 0.557 nan 8.250 nan 0.000 0.442 3014 N N 1.484 120.182 118.700 -0.004 0.000 2.272 3014 N HA -0.158 4.592 4.740 0.017 0.000 0.185 3014 N C 1.137 176.641 175.510 -0.009 0.000 1.014 3014 N CA 1.270 54.316 53.050 -0.006 0.000 0.870 3014 N CB -0.031 38.451 38.487 -0.007 0.000 0.975 3014 N HN 0.104 nan 8.380 nan 0.000 0.433 3015 D N -0.442 119.954 120.400 -0.008 0.000 2.178 3015 D HA -0.092 4.558 4.640 0.017 0.000 0.201 3015 D C 1.584 177.878 176.300 -0.009 0.000 0.980 3015 D CA 0.637 54.631 54.000 -0.011 0.000 0.842 3015 D CB -0.050 40.746 40.800 -0.006 0.000 0.948 3015 D HN 0.263 nan 8.370 nan 0.000 0.472 3016 L N 0.354 121.573 121.223 -0.005 0.000 2.240 3016 L HA 0.005 4.355 4.340 0.017 0.000 0.211 3016 L C 0.795 177.660 176.870 -0.008 0.000 1.106 3016 L CA 0.711 55.548 54.840 -0.006 0.000 0.793 3016 L CB -0.334 41.720 42.059 -0.008 0.000 0.927 3016 L HN 0.024 nan 8.230 nan 0.000 0.446 3017 Q N -0.492 119.303 119.800 -0.009 0.000 2.475 3017 Q HA -0.265 4.085 4.340 0.017 0.000 0.280 3017 Q C 1.021 177.015 176.000 -0.009 0.000 1.234 3017 Q CA 0.370 56.168 55.803 -0.009 0.000 0.873 3017 Q CB -2.230 26.503 28.738 -0.008 0.000 1.256 3017 Q HN 0.623 nan 8.270 nan 0.000 0.475 3018 G N -1.808 106.985 108.800 -0.011 0.000 2.136 3018 G HA2 -0.227 3.744 3.960 0.017 0.000 0.242 3018 G HA3 -0.227 3.744 3.960 0.017 0.000 0.242 3018 G C 0.242 175.131 174.900 -0.019 0.000 0.989 3018 G CA 0.232 45.324 45.100 -0.013 0.000 0.682 3018 G HN 1.111 nan 8.290 nan 0.000 0.522 3019 A N -0.527 122.279 122.820 -0.023 0.000 2.477 3019 A HA 0.629 4.959 4.320 0.017 0.000 0.246 3019 A C 1.041 178.592 177.584 -0.056 0.000 1.078 3019 A CA 1.162 53.178 52.037 -0.036 0.000 0.770 3019 A CB 0.320 19.300 19.000 -0.033 0.000 1.011 3019 A HN 0.558 nan 8.150 nan 0.000 0.494 3020 Q N 0.842 120.600 119.800 -0.071 0.000 2.214 3020 Q HA 0.320 4.671 4.340 0.017 0.000 0.229 3020 Q C -0.410 175.493 176.000 -0.161 0.000 0.835 3020 Q CA 0.018 55.764 55.803 -0.096 0.000 0.953 3020 Q CB 0.740 29.440 28.738 -0.062 0.000 1.131 3020 Q HN 0.725 nan 8.270 nan 0.000 0.501 3021 L N 0.691 121.823 121.223 -0.151 0.000 2.365 3021 L HA 0.800 5.150 4.340 0.017 0.000 0.273 3021 L C -1.685 175.072 176.870 -0.189 0.000 1.000 3021 L CA -0.686 54.041 54.840 -0.188 0.000 0.819 3021 L CB 1.661 43.654 42.059 -0.110 0.000 1.284 3021 L HN -0.093 nan 8.230 nan 0.000 0.418 3022 A N 5.774 128.434 122.820 -0.266 0.000 2.356 3022 A HA 0.690 5.021 4.320 0.017 0.000 0.310 3022 A C -0.968 176.580 177.584 -0.060 0.000 1.075 3022 A CA -0.540 51.403 52.037 -0.158 0.000 0.746 3022 A CB 1.052 19.937 19.000 -0.191 0.000 1.221 3022 A HN 0.669 nan 8.150 nan 0.000 0.443 3023 I N 2.633 123.202 120.570 -0.002 0.000 2.342 3023 I HA 0.343 4.524 4.170 0.017 0.000 0.291 3023 I C -0.103 176.054 176.117 0.067 0.000 1.010 3023 I CA -0.574 60.744 61.300 0.031 0.000 1.308 3023 I CB 1.663 39.672 38.000 0.014 0.000 1.400 3023 I HN 0.452 nan 8.210 nan 0.000 0.488 3024 V N 5.726 125.696 119.914 0.094 0.000 2.250 3024 V HA 0.475 4.605 4.120 0.017 0.000 0.268 3024 V C -2.458 173.682 176.094 0.078 0.000 1.043 3024 V CA -1.988 60.381 62.300 0.115 0.000 0.814 3024 V CB 0.222 32.152 31.823 0.178 0.000 1.072 3024 V HN 0.462 nan 8.190 nan 0.000 0.451 3025 P HA 0.272 nan 4.420 nan 0.000 0.274 3025 P C 0.996 178.318 177.300 0.037 0.000 1.256 3025 P CA 0.375 63.495 63.100 0.033 0.000 0.795 3025 P CB 1.596 33.303 31.700 0.012 0.000 1.038 3026 G N -0.101 108.711 108.800 0.020 0.000 2.417 3026 G HA2 -0.074 3.897 3.960 0.017 0.000 0.212 3026 G HA3 -0.074 3.897 3.960 0.017 0.000 0.212 3026 G C 0.310 175.208 174.900 -0.003 0.000 1.187 3026 G CA 0.447 45.554 45.100 0.011 0.000 0.804 3026 G HN 0.492 nan 8.290 nan 0.000 0.534 3027 D N 0.506 120.899 120.400 -0.012 0.000 2.277 3027 D HA 0.262 4.912 4.640 0.017 0.000 0.249 3027 D C -1.407 174.882 176.300 -0.019 0.000 1.134 3027 D CA -2.062 51.923 54.000 -0.024 0.000 0.863 3027 D CB 2.032 42.815 40.800 -0.029 0.000 1.143 3027 D HN -0.075 nan 8.370 nan 0.000 0.458 3028 P HA -0.140 nan 4.420 nan 0.000 0.217 3028 P C 1.003 178.291 177.300 -0.020 0.000 1.148 3028 P CA 0.916 64.015 63.100 -0.002 0.000 0.828 3028 P CB 0.426 32.123 31.700 -0.006 0.000 0.783 3029 E N -0.327 119.853 120.200 -0.034 0.000 2.160 3029 E HA -0.178 4.182 4.350 0.017 0.000 0.195 3029 E C 2.013 178.563 176.600 -0.083 0.000 0.991 3029 E CA 1.107 57.477 56.400 -0.050 0.000 0.810 3029 E CB -0.287 29.387 29.700 -0.043 0.000 0.742 3029 E HN 0.079 nan 8.360 nan 0.000 0.466 3030 R N -0.659 119.796 120.500 -0.074 0.000 2.235 3030 R HA -0.028 4.322 4.340 0.017 0.000 0.213 3030 R C 2.115 178.329 176.300 -0.144 0.000 1.059 3030 R CA 0.692 56.736 56.100 -0.092 0.000 0.997 3030 R CB 0.058 30.324 30.300 -0.056 0.000 0.884 3030 R HN 0.122 nan 8.270 nan 0.000 0.462 3031 V N 1.031 120.854 119.914 -0.151 0.000 2.287 3031 V HA -0.296 3.835 4.120 0.017 0.000 0.248 3031 V C 2.259 178.046 176.094 -0.511 0.000 1.053 3031 V CA 2.116 64.291 62.300 -0.209 0.000 1.027 3031 V CB -0.474 31.302 31.823 -0.079 0.000 0.646 3031 V HN 0.399 nan 8.190 nan 0.000 0.447 3032 E N 0.159 119.920 120.200 -0.731 0.000 2.077 3032 E HA -0.256 4.105 4.350 0.017 0.000 0.193 3032 E C 2.254 178.483 176.600 -0.618 0.000 0.989 3032 E CA 1.424 57.155 56.400 -1.114 0.000 0.800 3032 E CB -0.033 29.174 29.700 -0.822 0.000 0.746 3032 E HN 0.606 nan 8.360 nan 0.000 0.452 3033 K N 0.073 120.259 120.400 -0.356 0.000 2.057 3033 K HA -0.096 4.235 4.320 0.017 0.000 0.206 3033 K C 2.167 178.660 176.600 -0.178 0.000 1.050 3033 K CA 1.342 57.498 56.287 -0.218 0.000 0.935 3033 K CB -0.070 32.344 32.500 -0.144 0.000 0.715 3033 K HN 0.216 nan 8.250 nan 0.000 0.439 3034 I N 0.974 121.440 120.570 -0.173 0.000 2.252 3034 I HA -0.222 3.958 4.170 0.017 0.000 0.245 3034 I C 2.456 178.506 176.117 -0.112 0.000 1.102 3034 I CA 0.978 62.209 61.300 -0.115 0.000 1.385 3034 I CB -0.344 37.607 38.000 -0.082 0.000 1.064 3034 I HN 0.117 nan 8.210 nan 0.000 0.414 3035 A N 0.752 123.469 122.820 -0.172 0.000 2.019 3035 A HA -0.076 4.254 4.320 0.017 0.000 0.219 3035 A C 2.490 180.030 177.584 -0.074 0.000 1.164 3035 A CA 1.585 53.563 52.037 -0.098 0.000 0.644 3035 A CB -0.655 18.287 19.000 -0.097 0.000 0.805 3035 A HN 0.426 nan 8.150 nan 0.000 0.449 3036 A N -0.344 122.389 122.820 -0.146 0.000 2.015 3036 A HA 0.074 4.404 4.320 0.017 0.000 0.219 3036 A C 1.939 179.495 177.584 -0.046 0.000 1.163 3036 A CA 1.154 53.139 52.037 -0.087 0.000 0.646 3036 A CB -0.457 18.471 19.000 -0.119 0.000 0.806 3036 A HN 0.475 nan 8.150 nan 0.000 0.448 3037 L N -1.148 120.044 121.223 -0.052 0.000 2.478 3037 L HA 0.074 4.424 4.340 0.017 0.000 0.223 3037 L C 1.063 177.920 176.870 -0.021 0.000 1.140 3037 L CA 0.089 54.907 54.840 -0.037 0.000 0.842 3037 L CB -0.346 41.687 42.059 -0.044 0.000 0.953 3037 L HN 0.419 nan 8.230 nan 0.000 0.452 3038 M N -0.727 118.867 119.600 -0.010 0.000 2.792 3038 M HA 0.267 4.758 4.480 0.017 0.000 0.294 3038 M C -0.661 175.651 176.300 0.020 0.000 1.215 3038 M CA -0.836 54.467 55.300 0.005 0.000 0.883 3038 M CB 1.368 33.976 32.600 0.013 0.000 1.620 3038 M HN -0.072 nan 8.290 nan 0.000 0.511 3039 D N -1.233 119.182 120.400 0.024 0.000 2.326 3039 D HA 0.364 5.014 4.640 0.017 0.000 0.248 3039 D C -1.048 175.277 176.300 0.043 0.000 1.001 3039 D CA -0.787 53.231 54.000 0.030 0.000 0.961 3039 D CB 0.704 41.515 40.800 0.018 0.000 1.183 3039 D HN 0.527 nan 8.370 nan 0.000 0.502 3040 K N -1.040 119.387 120.400 0.044 0.000 3.156 3040 K HA -0.132 4.199 4.320 0.017 0.000 0.266 3040 K C -2.327 174.320 176.600 0.079 0.000 0.966 3040 K CA 0.230 56.546 56.287 0.048 0.000 0.719 3040 K CB -1.524 30.993 32.500 0.029 0.000 1.333 3040 K HN 0.466 nan 8.250 nan 0.000 0.468 3041 P HA 0.252 nan 4.420 nan 0.000 0.281 3041 P C -0.756 176.694 177.300 0.249 0.000 1.252 3041 P CA -0.413 62.837 63.100 0.249 0.000 0.778 3041 P CB 1.677 33.556 31.700 0.298 0.000 0.895 3042 V N 3.105 123.097 119.914 0.131 0.000 3.012 3042 V HA 0.326 4.456 4.120 0.017 0.000 0.307 3042 V C -0.586 175.009 176.094 -0.832 0.000 1.166 3042 V CA -1.037 61.089 62.300 -0.290 0.000 0.974 3042 V CB 2.567 34.287 31.823 -0.172 0.000 1.040 3042 V HN 0.373 nan 8.190 nan 0.000 0.428 3043 K N 3.992 123.532 120.400 -1.432 0.000 2.326 3043 K HA 0.364 4.694 4.320 0.017 0.000 0.275 3043 K C 0.015 176.226 176.600 -0.650 0.000 1.018 3043 K CA 0.015 55.369 56.287 -1.555 0.000 0.962 3043 K CB 1.187 32.994 32.500 -1.155 0.000 0.953 3043 K HN 0.703 nan 8.250 nan 0.000 0.475 3044 L N 1.219 122.179 121.223 -0.439 0.000 2.783 3044 L HA 0.338 4.688 4.340 0.017 0.000 0.174 3044 L C 0.501 177.308 176.870 -0.104 0.000 1.235 3044 L CA 0.009 54.739 54.840 -0.183 0.000 0.862 3044 L CB 0.044 42.059 42.059 -0.074 0.000 1.249 3044 L HN 0.652 nan 8.230 nan 0.000 0.518 3045 A N -0.943 121.859 122.820 -0.031 0.000 2.594 3045 A HA 0.689 5.020 4.320 0.017 0.000 0.291 3045 A C -1.164 176.422 177.584 0.004 0.000 1.105 3045 A CA -0.285 51.764 52.037 0.020 0.000 0.694 3045 A CB 1.951 21.069 19.000 0.196 0.000 1.291 3045 A HN -0.005 nan 8.150 nan 0.000 0.410 3046 S N -0.005 115.580 115.700 -0.192 0.000 2.750 3046 S HA 0.637 5.117 4.470 0.017 0.000 0.276 3046 S C -1.825 172.496 174.600 -0.465 0.000 1.165 3046 S CA -0.349 57.752 58.200 -0.165 0.000 1.047 3046 S CB 0.116 63.262 63.200 -0.091 0.000 1.056 3046 S HN 0.769 nan 8.310 nan 0.000 0.481 3047 H N 3.263 122.405 119.070 0.120 0.000 2.782 3047 H HA 0.668 5.235 4.556 0.017 0.000 0.347 3047 H C 0.500 175.909 175.328 0.134 0.000 1.038 3047 H CA -0.786 55.332 56.048 0.116 0.000 1.255 3047 H CB 0.961 30.798 29.762 0.125 0.000 1.623 3047 H HN 0.517 nan 8.280 nan 0.000 0.525 3048 R N 1.064 121.635 120.500 0.118 0.000 3.835 3048 R HA -0.215 4.136 4.340 0.017 0.000 0.455 3048 R C 0.687 176.853 176.300 -0.223 0.000 0.241 3048 R CA 1.547 57.616 56.100 -0.052 0.000 1.439 3048 R CB -1.081 29.189 30.300 -0.051 0.000 0.987 3048 R HN 0.948 nan 8.270 nan 0.000 0.570 3049 E N 2.136 121.981 120.200 -0.591 0.000 2.368 3049 E HA 0.121 4.482 4.350 0.017 0.000 0.188 3049 E C -0.268 175.996 176.600 -0.559 0.000 1.061 3049 E CA 0.283 56.348 56.400 -0.559 0.000 0.933 3049 E CB -0.174 29.215 29.700 -0.518 0.000 1.091 3049 E HN 0.325 nan 8.360 nan 0.000 0.458 3050 F N 1.052 121.045 119.950 0.072 0.000 2.359 3050 F HA 0.313 4.850 4.527 0.016 0.000 0.370 3050 F C 0.052 175.914 175.800 0.103 0.000 1.077 3050 F CA -0.850 57.205 58.000 0.092 0.000 1.136 3050 F CB 1.457 40.525 39.000 0.113 0.000 1.387 3050 F HN -0.319 nan 8.300 nan 0.000 0.468 3051 T N 1.903 116.589 114.554 0.221 0.000 2.767 3051 T HA 0.535 4.895 4.350 0.017 0.000 0.284 3051 T C -0.101 174.753 174.700 0.256 0.000 0.973 3051 T CA -0.652 61.571 62.100 0.205 0.000 0.996 3051 T CB 0.961 69.927 68.868 0.164 0.000 0.927 3051 T HN 0.500 nan 8.240 nan 0.000 0.456 3052 S N 2.385 118.243 115.700 0.263 0.000 2.500 3052 S HA 0.776 5.256 4.470 0.017 0.000 0.301 3052 S C -1.513 173.272 174.600 0.307 0.000 1.092 3052 S CA -1.006 57.350 58.200 0.260 0.000 1.030 3052 S CB 1.244 64.547 63.200 0.171 0.000 1.031 3052 S HN 0.654 nan 8.310 nan 0.000 0.483 3053 W N 1.033 122.352 121.300 0.032 0.000 2.882 3053 W HA 0.674 5.344 4.660 0.017 0.000 0.345 3053 W C 0.159 176.685 176.519 0.012 0.000 1.125 3053 W CA -0.831 56.525 57.345 0.018 0.000 1.167 3053 W CB 1.892 31.359 29.460 0.013 0.000 1.431 3053 W HN 0.717 nan 8.180 nan 0.000 0.543 3054 R N 1.464 122.077 120.500 0.187 0.000 2.670 3054 R HA 0.872 5.222 4.340 0.017 0.000 0.289 3054 R C -0.678 175.706 176.300 0.140 0.000 0.965 3054 R CA -0.368 55.802 56.100 0.116 0.000 0.899 3054 R CB 1.667 31.988 30.300 0.035 0.000 1.173 3054 R HN 0.646 nan 8.270 nan 0.000 0.456 3055 A N 2.675 125.557 122.820 0.103 0.000 2.566 3055 A HA 0.607 4.938 4.320 0.017 0.000 0.291 3055 A C -1.455 176.157 177.584 0.046 0.000 1.278 3055 A CA -0.671 51.419 52.037 0.089 0.000 0.711 3055 A CB 1.657 20.716 19.000 0.099 0.000 1.332 3055 A HN 0.692 nan 8.150 nan 0.000 0.478 3056 E N -0.954 119.268 120.200 0.036 0.000 2.340 3056 E HA 0.580 4.941 4.350 0.017 0.000 0.273 3056 E C -2.189 174.418 176.600 0.011 0.000 0.891 3056 E CA -0.677 55.734 56.400 0.018 0.000 0.757 3056 E CB 2.478 32.187 29.700 0.015 0.000 1.231 3056 E HN 0.312 nan 8.360 nan 0.000 0.439 3057 L N 3.186 124.411 121.223 0.003 0.000 2.491 3057 L HA 0.269 4.619 4.340 0.017 0.000 0.267 3057 L C -1.197 175.670 176.870 -0.005 0.000 0.971 3057 L CA -0.122 54.716 54.840 -0.002 0.000 0.857 3057 L CB 1.211 43.266 42.059 -0.006 0.000 1.226 3057 L HN 0.563 nan 8.230 nan 0.000 0.408 3058 D N 4.142 124.539 120.400 -0.004 0.000 2.708 3058 D HA -0.202 4.449 4.640 0.017 0.000 0.236 3058 D C 1.102 177.400 176.300 -0.004 0.000 1.146 3058 D CA 1.410 55.407 54.000 -0.005 0.000 0.662 3058 D CB -0.885 39.910 40.800 -0.007 0.000 1.059 3058 D HN 1.178 nan 8.370 nan 0.000 0.428 3059 G N -0.449 108.349 108.800 -0.002 0.000 2.148 3059 G HA2 -0.362 3.609 3.960 0.017 0.000 0.254 3059 G HA3 -0.362 3.609 3.960 0.017 0.000 0.254 3059 G C 0.186 175.084 174.900 -0.003 0.000 0.981 3059 G CA 0.852 45.951 45.100 -0.002 0.000 0.670 3059 G HN 0.495 nan 8.290 nan 0.000 0.528 3060 K N 0.139 120.537 120.400 -0.004 0.000 2.324 3060 K HA 0.720 5.050 4.320 0.017 0.000 0.253 3060 K C 0.361 176.958 176.600 -0.006 0.000 0.932 3060 K CA -0.175 56.108 56.287 -0.007 0.000 0.799 3060 K CB 2.016 34.509 32.500 -0.011 0.000 1.154 3060 K HN 0.489 nan 8.250 nan 0.000 0.425 3061 A N 2.350 125.165 122.820 -0.007 0.000 2.450 3061 A HA 0.376 4.706 4.320 0.017 0.000 0.255 3061 A C -0.337 177.241 177.584 -0.010 0.000 1.096 3061 A CA -0.215 51.819 52.037 -0.004 0.000 0.778 3061 A CB 0.277 19.273 19.000 -0.006 0.000 1.031 3061 A HN 0.422 nan 8.150 nan 0.000 0.494 3062 V N 4.111 124.025 119.914 -0.000 0.000 2.735 3062 V HA 0.391 4.521 4.120 0.017 0.000 0.310 3062 V C -0.387 175.715 176.094 0.014 0.000 1.061 3062 V CA -0.669 61.627 62.300 -0.006 0.000 0.913 3062 V CB 1.893 33.714 31.823 -0.004 0.000 1.005 3062 V HN 0.755 nan 8.190 nan 0.000 0.428 3063 I N 3.845 124.416 120.570 0.001 0.000 2.412 3063 I HA 0.489 4.669 4.170 0.017 0.000 0.296 3063 I C -0.364 175.783 176.117 0.050 0.000 0.987 3063 I CA -0.485 60.835 61.300 0.032 0.000 1.180 3063 I CB 1.932 39.936 38.000 0.007 0.000 1.340 3063 I HN 0.257 nan 8.210 nan 0.000 0.455 3064 V N 5.457 125.434 119.914 0.105 0.000 2.409 3064 V HA 0.425 4.555 4.120 0.017 0.000 0.291 3064 V C -0.370 175.811 176.094 0.144 0.000 1.020 3064 V CA -0.481 61.880 62.300 0.102 0.000 0.848 3064 V CB 1.986 33.857 31.823 0.080 0.000 0.990 3064 V HN 0.892 nan 8.190 nan 0.000 0.430 3065 C N 4.920 124.299 119.300 0.131 0.000 2.608 3065 C HA 0.718 5.188 4.460 0.017 0.000 0.325 3065 C C 0.502 175.592 174.990 0.166 0.000 1.147 3065 C CA -0.330 58.788 59.018 0.167 0.000 1.359 3065 C CB 1.268 29.109 27.740 0.167 0.000 1.912 3065 C HN 1.062 nan 8.230 nan 0.000 0.466 3066 S N 3.164 118.971 115.700 0.179 0.000 2.592 3066 S HA 0.462 4.943 4.470 0.017 0.000 0.271 3066 S C 0.855 175.592 174.600 0.229 0.000 1.326 3066 S CA 0.432 58.721 58.200 0.148 0.000 1.024 3066 S CB 1.396 64.649 63.200 0.088 0.000 0.921 3066 S HN 1.064 nan 8.310 nan 0.000 0.527 3067 T N -1.641 113.008 114.554 0.157 0.000 2.978 3067 T HA 0.552 4.913 4.350 0.017 0.000 0.248 3067 T C 1.206 175.947 174.700 0.069 0.000 1.018 3067 T CA 0.433 62.652 62.100 0.198 0.000 1.026 3067 T CB -0.804 68.139 68.868 0.125 0.000 1.032 3067 T HN 1.986 nan 8.240 nan 0.000 0.485 3068 G N 1.613 110.401 108.800 -0.020 0.000 2.725 3068 G HA2 -0.098 3.872 3.960 0.017 0.000 0.220 3068 G HA3 -0.098 3.872 3.960 0.017 0.000 0.220 3068 G C -0.674 174.201 174.900 -0.041 0.000 1.357 3068 G CA -0.516 44.534 45.100 -0.083 0.000 0.866 3068 G HN 0.647 nan 8.290 nan 0.000 0.548 3069 I N 2.337 122.874 120.570 -0.055 0.000 2.352 3069 I HA 0.528 4.708 4.170 0.017 0.000 0.290 3069 I C 1.076 177.180 176.117 -0.022 0.000 1.036 3069 I CA 1.044 62.322 61.300 -0.036 0.000 1.336 3069 I CB 0.470 38.439 38.000 -0.052 0.000 1.407 3069 I HN 1.977 nan 8.210 nan 0.000 0.497 3070 G N 3.963 112.759 108.800 -0.007 0.000 2.570 3070 G HA2 -0.068 3.903 3.960 0.017 0.000 0.686 3070 G HA3 -0.068 3.903 3.960 0.017 0.000 0.686 3070 G C 0.474 175.376 174.900 0.003 0.000 1.257 3070 G CA -0.463 44.636 45.100 -0.002 0.000 0.846 3070 G HN 0.854 nan 8.290 nan 0.000 0.627 3071 G N 0.097 108.897 108.800 -0.001 0.000 2.402 3071 G HA2 0.125 4.096 3.960 0.017 0.000 0.216 3071 G HA3 0.125 4.096 3.960 0.017 0.000 0.216 3071 G C 0.132 175.035 174.900 0.004 0.000 1.162 3071 G CA 1.973 47.070 45.100 -0.004 0.000 0.777 3071 G HN 0.678 nan 8.290 nan 0.000 0.539 3072 P HA -0.101 nan 4.420 nan 0.000 0.215 3072 P C 2.280 179.607 177.300 0.044 0.000 1.157 3072 P CA 1.764 64.869 63.100 0.008 0.000 0.874 3072 P CB -0.045 31.656 31.700 0.002 0.000 0.790 3073 S N -1.824 113.913 115.700 0.062 0.000 2.371 3073 S HA -0.109 4.371 4.470 0.017 0.000 0.224 3073 S C 1.888 176.607 174.600 0.197 0.000 1.029 3073 S CA 1.806 60.094 58.200 0.148 0.000 0.978 3073 S CB -1.287 61.954 63.200 0.067 0.000 0.833 3073 S HN 0.143 nan 8.310 nan 0.000 0.466 3074 T N 1.919 116.532 114.554 0.099 0.000 2.699 3074 T HA -0.146 4.215 4.350 0.017 0.000 0.268 3074 T C 2.198 176.892 174.700 -0.010 0.000 1.036 3074 T CA 1.823 63.955 62.100 0.052 0.000 1.147 3074 T CB -0.690 68.176 68.868 -0.003 0.000 0.862 3074 T HN 0.700 nan 8.240 nan 0.000 0.446 3075 S N 1.251 116.947 115.700 -0.007 0.000 2.399 3075 S HA -0.050 4.431 4.470 0.017 0.000 0.231 3075 S C 2.076 176.675 174.600 -0.003 0.000 1.022 3075 S CA 0.819 59.014 58.200 -0.010 0.000 0.983 3075 S CB -0.772 62.507 63.200 0.130 0.000 0.803 3075 S HN 0.508 nan 8.310 nan 0.000 0.480 3076 I N 2.089 122.649 120.570 -0.016 0.000 2.163 3076 I HA -0.126 4.054 4.170 0.017 0.000 0.240 3076 I C 3.122 179.110 176.117 -0.214 0.000 1.081 3076 I CA 1.193 62.421 61.300 -0.119 0.000 1.353 3076 I CB -0.701 37.166 38.000 -0.222 0.000 1.054 3076 I HN 0.446 nan 8.210 nan 0.000 0.407 3077 A N 0.355 123.032 122.820 -0.239 0.000 1.877 3077 A HA -0.156 4.174 4.320 0.017 0.000 0.216 3077 A C 2.415 179.961 177.584 -0.064 0.000 1.186 3077 A CA 1.756 53.658 52.037 -0.225 0.000 0.620 3077 A CB -1.028 17.953 19.000 -0.033 0.000 0.822 3077 A HN 0.232 nan 8.150 nan 0.000 0.443 3078 V N 0.329 120.182 119.914 -0.102 0.000 2.287 3078 V HA -0.281 3.849 4.120 0.017 0.000 0.248 3078 V C 2.664 178.683 176.094 -0.125 0.000 1.053 3078 V CA 2.587 64.736 62.300 -0.252 0.000 1.027 3078 V CB -0.790 30.705 31.823 -0.547 0.000 0.646 3078 V HN 0.789 nan 8.190 nan 0.000 0.447 3079 E N 0.833 120.984 120.200 -0.082 0.000 2.051 3079 E HA -0.245 4.115 4.350 0.017 0.000 0.192 3079 E C 2.082 178.708 176.600 0.044 0.000 0.991 3079 E CA 2.010 58.412 56.400 0.004 0.000 0.799 3079 E CB -0.331 29.400 29.700 0.052 0.000 0.748 3079 E HN 0.681 nan 8.360 nan 0.000 0.449 3080 E N -0.194 120.019 120.200 0.021 0.000 2.152 3080 E HA -0.083 4.277 4.350 0.017 0.000 0.192 3080 E C 2.223 178.856 176.600 0.056 0.000 0.983 3080 E CA 0.758 57.176 56.400 0.030 0.000 0.818 3080 E CB -0.075 29.619 29.700 -0.010 0.000 0.758 3080 E HN 0.318 nan 8.360 nan 0.000 0.467 3081 L N 0.542 121.826 121.223 0.101 0.000 2.093 3081 L HA -0.122 4.228 4.340 0.017 0.000 0.208 3081 L C 2.546 179.518 176.870 0.170 0.000 1.085 3081 L CA 0.780 55.710 54.840 0.150 0.000 0.755 3081 L CB -0.346 41.869 42.059 0.261 0.000 0.904 3081 L HN 0.132 nan 8.230 nan 0.000 0.435 3082 A N -0.426 122.541 122.820 0.245 0.000 1.902 3082 A HA -0.248 4.082 4.320 0.017 0.000 0.217 3082 A C 2.188 179.834 177.584 0.103 0.000 1.181 3082 A CA 1.453 53.610 52.037 0.201 0.000 0.623 3082 A CB -0.428 18.684 19.000 0.188 0.000 0.818 3082 A HN 0.476 nan 8.150 nan 0.000 0.443 3083 Q N -0.656 119.192 119.800 0.081 0.000 2.226 3083 Q HA -0.038 4.312 4.340 0.017 0.000 0.204 3083 Q C 1.607 177.632 176.000 0.041 0.000 0.975 3083 Q CA 1.133 56.968 55.803 0.055 0.000 0.866 3083 Q CB -0.243 28.524 28.738 0.049 0.000 0.915 3083 Q HN 0.686 nan 8.270 nan 0.000 0.440 3084 L N -1.583 119.665 121.223 0.041 0.000 2.567 3084 L HA 0.174 4.525 4.340 0.017 0.000 0.225 3084 L C 1.234 178.112 176.870 0.014 0.000 1.119 3084 L CA 0.528 55.383 54.840 0.024 0.000 0.871 3084 L CB 0.393 42.465 42.059 0.021 0.000 1.036 3084 L HN 0.389 nan 8.230 nan 0.000 0.459 3085 G N -0.477 108.335 108.800 0.019 0.000 2.260 3085 G HA2 -0.160 3.810 3.960 0.017 0.000 0.179 3085 G HA3 -0.160 3.810 3.960 0.017 0.000 0.179 3085 G C 0.206 175.092 174.900 -0.024 0.000 1.002 3085 G CA -0.725 44.377 45.100 0.002 0.000 0.677 3085 G HN 0.025 nan 8.290 nan 0.000 0.486 3086 I N 1.704 122.244 120.570 -0.049 0.000 2.598 3086 I HA 0.275 4.455 4.170 0.017 0.000 0.284 3086 I C 1.309 177.336 176.117 -0.149 0.000 1.140 3086 I CA 0.310 61.493 61.300 -0.195 0.000 1.420 3086 I CB 0.917 38.677 38.000 -0.400 0.000 1.387 3086 I HN 0.109 nan 8.210 nan 0.000 0.553 3087 R N 3.216 123.614 120.500 -0.170 0.000 2.419 3087 R HA 0.189 4.539 4.340 0.017 0.000 0.235 3087 R C -0.126 176.156 176.300 -0.031 0.000 0.899 3087 R CA 0.250 56.334 56.100 -0.027 0.000 1.048 3087 R CB 0.431 30.729 30.300 -0.003 0.000 1.182 3087 R HN 0.523 nan 8.270 nan 0.000 0.544 3088 T N 1.268 115.684 114.554 -0.231 0.000 2.841 3088 T HA 0.568 4.929 4.350 0.017 0.000 0.285 3088 T C -0.957 173.544 174.700 -0.332 0.000 0.991 3088 T CA -0.324 61.696 62.100 -0.134 0.000 0.966 3088 T CB 1.234 70.053 68.868 -0.082 0.000 0.962 3088 T HN -0.168 nan 8.240 nan 0.000 0.438 3089 F N 2.561 122.508 119.950 -0.004 0.000 2.493 3089 F HA 0.577 5.116 4.527 0.020 0.000 0.329 3089 F C -0.249 175.548 175.800 -0.006 0.000 1.126 3089 F CA -1.100 56.897 58.000 -0.005 0.000 0.937 3089 F CB 1.410 40.403 39.000 -0.012 0.000 1.146 3089 F HN 0.235 nan 8.300 nan 0.000 0.442 3090 L N 4.294 125.599 121.223 0.136 0.000 2.316 3090 L HA 0.523 4.873 4.340 0.017 0.000 0.280 3090 L C -0.114 176.806 176.870 0.083 0.000 1.006 3090 L CA -0.700 54.190 54.840 0.083 0.000 0.836 3090 L CB 1.754 43.833 42.059 0.033 0.000 1.221 3090 L HN 0.594 nan 8.230 nan 0.000 0.418 3091 R N 3.973 124.518 120.500 0.074 0.000 2.357 3091 R HA 0.620 4.971 4.340 0.017 0.000 0.296 3091 R C -1.020 175.301 176.300 0.035 0.000 1.052 3091 R CA -0.325 55.808 56.100 0.056 0.000 0.988 3091 R CB 1.335 31.661 30.300 0.043 0.000 1.025 3091 R HN 0.667 nan 8.270 nan 0.000 0.469 3092 I N 3.874 124.462 120.570 0.030 0.000 2.466 3092 I HA 0.641 4.821 4.170 0.017 0.000 0.289 3092 I C -0.748 175.379 176.117 0.017 0.000 1.026 3092 I CA -0.306 61.005 61.300 0.020 0.000 1.078 3092 I CB 1.824 39.832 38.000 0.013 0.000 1.249 3092 I HN 0.838 nan 8.210 nan 0.000 0.429 3093 G N 3.882 112.690 108.800 0.015 0.000 3.021 3093 G HA2 0.656 4.627 3.960 0.017 0.000 0.290 3093 G HA3 0.656 4.627 3.960 0.017 0.000 0.290 3093 G C -1.045 173.864 174.900 0.014 0.000 1.291 3093 G CA -0.236 44.872 45.100 0.013 0.000 0.834 3093 G HN 0.583 nan 8.290 nan 0.000 0.564 3094 T N -2.963 111.601 114.554 0.017 0.000 2.932 3094 T HA 0.745 5.106 4.350 0.017 0.000 0.289 3094 T C -0.532 174.185 174.700 0.027 0.000 1.039 3094 T CA -0.589 61.524 62.100 0.021 0.000 1.024 3094 T CB 2.081 70.962 68.868 0.022 0.000 1.090 3094 T HN 0.924 nan 8.240 nan 0.000 0.496 3095 T N -0.323 114.246 114.554 0.026 0.000 2.889 3095 T HA 0.649 5.010 4.350 0.017 0.000 0.315 3095 T C -0.510 174.202 174.700 0.021 0.000 1.291 3095 T CA -0.406 61.709 62.100 0.025 0.000 1.028 3095 T CB 1.312 70.187 68.868 0.011 0.000 1.235 3095 T HN 1.177 nan 8.240 nan 0.000 0.491 3096 G N 1.724 110.542 108.800 0.029 0.000 2.335 3096 G HA2 0.640 4.610 3.960 0.017 0.000 0.314 3096 G HA3 0.640 4.610 3.960 0.017 0.000 0.314 3096 G C -0.021 174.886 174.900 0.011 0.000 1.129 3096 G CA -0.233 44.882 45.100 0.025 0.000 0.912 3096 G HN 0.978 nan 8.290 nan 0.000 0.443 3097 A N 2.239 125.041 122.820 -0.029 0.000 2.354 3097 A HA 0.564 4.894 4.320 0.017 0.000 0.269 3097 A C 1.036 178.573 177.584 -0.079 0.000 1.109 3097 A CA -0.494 51.492 52.037 -0.086 0.000 0.800 3097 A CB 0.314 19.242 19.000 -0.119 0.000 1.045 3097 A HN 1.282 nan 8.150 nan 0.000 0.489 3098 I N -1.958 118.534 120.570 -0.129 0.000 4.240 3098 I HA 0.252 4.433 4.170 0.017 0.000 0.331 3098 I C -0.160 175.893 176.117 -0.107 0.000 1.381 3098 I CA -0.292 60.952 61.300 -0.095 0.000 1.136 3098 I CB 0.247 38.171 38.000 -0.127 0.000 1.137 3098 I HN 0.332 nan 8.210 nan 0.000 0.411 3099 Q N 2.120 121.804 119.800 -0.193 0.000 2.241 3099 Q HA 0.379 4.730 4.340 0.017 0.000 0.254 3099 Q C -1.882 173.966 176.000 -0.253 0.000 0.917 3099 Q CA -1.929 53.724 55.803 -0.251 0.000 0.919 3099 Q CB 1.823 30.257 28.738 -0.506 0.000 1.237 3099 Q HN 0.008 nan 8.270 nan 0.000 0.434 3100 P HA -0.147 nan 4.420 nan 0.000 0.218 3100 P C 0.776 178.052 177.300 -0.040 0.000 1.149 3100 P CA 1.387 64.465 63.100 -0.038 0.000 0.817 3100 P CB 0.095 31.819 31.700 0.041 0.000 0.785 3101 H N -1.772 117.265 119.070 -0.054 0.000 2.547 3101 H HA 0.204 4.771 4.556 0.017 0.000 0.266 3101 H C 0.279 175.547 175.328 -0.101 0.000 0.988 3101 H CA -0.020 56.002 56.048 -0.043 0.000 1.147 3101 H CB -0.514 29.238 29.762 -0.016 0.000 1.365 3101 H HN 0.158 nan 8.280 nan 0.000 0.589 3102 I N 2.674 122.957 120.570 -0.478 0.000 2.355 3102 I HA 0.173 4.353 4.170 0.017 0.000 0.288 3102 I C -0.627 175.385 176.117 -0.175 0.000 0.999 3102 I CA -0.592 60.448 61.300 -0.433 0.000 1.163 3102 I CB 1.315 38.935 38.000 -0.633 0.000 1.316 3102 I HN 0.137 nan 8.210 nan 0.000 0.454 3103 N N 4.340 123.006 118.700 -0.057 0.000 2.459 3103 N HA 0.470 5.220 4.740 0.017 0.000 0.288 3103 N C -0.791 174.708 175.510 -0.018 0.000 1.186 3103 N CA -0.919 52.116 53.050 -0.025 0.000 0.917 3103 N CB 1.629 40.118 38.487 0.004 0.000 1.219 3103 N HN 0.144 nan 8.380 nan 0.000 0.525 3104 V N 1.046 120.950 119.914 -0.017 0.000 2.617 3104 V HA 0.163 4.294 4.120 0.017 0.000 0.304 3104 V C 1.435 177.517 176.094 -0.019 0.000 1.040 3104 V CA 1.768 64.059 62.300 -0.015 0.000 1.149 3104 V CB -0.022 31.795 31.823 -0.010 0.000 0.914 3104 V HN 1.068 nan 8.190 nan 0.000 0.487 3105 G N 3.752 112.538 108.800 -0.024 0.000 2.213 3105 G HA2 -0.187 3.783 3.960 0.017 0.000 0.236 3105 G HA3 -0.187 3.783 3.960 0.017 0.000 0.236 3105 G C -0.039 174.828 174.900 -0.055 0.000 0.991 3105 G CA 0.048 45.118 45.100 -0.050 0.000 0.629 3105 G HN 0.679 nan 8.290 nan 0.000 0.517 3106 D N 0.219 120.615 120.400 -0.007 0.000 2.362 3106 D HA 0.476 5.126 4.640 0.017 0.000 0.242 3106 D C 0.541 176.866 176.300 0.043 0.000 1.132 3106 D CA 0.038 54.059 54.000 0.036 0.000 0.907 3106 D CB 1.716 42.603 40.800 0.145 0.000 1.195 3106 D HN 0.186 nan 8.370 nan 0.000 0.429 3107 V N 2.192 122.136 119.914 0.051 0.000 2.435 3107 V HA 0.340 4.470 4.120 0.017 0.000 0.290 3107 V C 0.089 176.226 176.094 0.072 0.000 1.030 3107 V CA -0.704 61.626 62.300 0.050 0.000 0.881 3107 V CB 1.181 33.030 31.823 0.044 0.000 0.983 3107 V HN 0.262 nan 8.190 nan 0.000 0.445 3108 L N 5.386 126.644 121.223 0.060 0.000 2.333 3108 L HA 0.657 5.008 4.340 0.017 0.000 0.280 3108 L C -0.740 176.153 176.870 0.037 0.000 1.004 3108 L CA -0.819 54.060 54.840 0.064 0.000 0.820 3108 L CB 1.974 44.058 42.059 0.041 0.000 1.247 3108 L HN 0.315 nan 8.230 nan 0.000 0.416 3109 V N 1.617 121.553 119.914 0.037 0.000 2.384 3109 V HA 0.318 4.448 4.120 0.017 0.000 0.287 3109 V C 0.246 176.352 176.094 0.019 0.000 1.020 3109 V CA -0.417 61.895 62.300 0.020 0.000 0.850 3109 V CB 1.750 33.579 31.823 0.011 0.000 0.987 3109 V HN 0.749 nan 8.190 nan 0.000 0.436 3110 T N 3.400 117.959 114.554 0.009 0.000 2.780 3110 T HA 0.230 4.591 4.350 0.017 0.000 0.294 3110 T C 1.296 176.002 174.700 0.010 0.000 0.949 3110 T CA 0.181 62.283 62.100 0.003 0.000 1.074 3110 T CB 1.284 70.147 68.868 -0.008 0.000 0.910 3110 T HN 0.956 nan 8.240 nan 0.000 0.501 3111 T N 0.489 115.051 114.554 0.013 0.000 2.976 3111 T HA 0.519 4.879 4.350 0.017 0.000 0.257 3111 T C 0.707 175.416 174.700 0.015 0.000 1.051 3111 T CA 0.227 62.342 62.100 0.025 0.000 1.141 3111 T CB 0.205 69.094 68.868 0.035 0.000 0.881 3111 T HN 0.763 nan 8.240 nan 0.000 0.461 3112 A N 0.128 122.946 122.820 -0.003 0.000 2.601 3112 A HA 0.690 5.021 4.320 0.017 0.000 0.291 3112 A C -1.058 176.506 177.584 -0.035 0.000 1.075 3112 A CA -0.842 51.187 52.037 -0.014 0.000 0.671 3112 A CB 1.298 20.288 19.000 -0.017 0.000 1.277 3112 A HN 0.207 nan 8.150 nan 0.000 0.417 3113 S N -0.256 115.421 115.700 -0.040 0.000 2.532 3113 S HA 0.590 5.070 4.470 0.017 0.000 0.301 3113 S C -0.304 174.243 174.600 -0.089 0.000 1.083 3113 S CA -0.569 57.589 58.200 -0.070 0.000 1.025 3113 S CB 1.662 64.830 63.200 -0.054 0.000 1.056 3113 S HN 0.875 nan 8.310 nan 0.000 0.494 3114 V N 3.186 122.999 119.914 -0.168 0.000 2.521 3114 V HA 0.164 4.295 4.120 0.017 0.000 0.286 3114 V C 0.632 176.648 176.094 -0.131 0.000 1.034 3114 V CA 0.043 62.213 62.300 -0.217 0.000 1.045 3114 V CB -0.164 31.343 31.823 -0.526 0.000 0.974 3114 V HN 0.695 nan 8.190 nan 0.000 0.480 3115 R N 5.275 125.748 120.500 -0.045 0.000 2.891 3115 R HA 0.330 4.681 4.340 0.017 0.000 0.248 3115 R C -0.056 176.280 176.300 0.059 0.000 1.439 3115 R CA -0.116 55.995 56.100 0.018 0.000 1.288 3115 R CB 0.031 30.364 30.300 0.055 0.000 1.212 3115 R HN 0.674 nan 8.270 nan 0.000 0.605 3116 L N 2.134 123.396 121.223 0.065 0.000 2.912 3116 L HA 0.184 4.534 4.340 0.017 0.000 0.240 3116 L C 0.116 177.068 176.870 0.137 0.000 1.262 3116 L CA -0.367 54.573 54.840 0.167 0.000 1.058 3116 L CB -0.626 41.583 42.059 0.249 0.000 1.383 3116 L HN 0.475 nan 8.230 nan 0.000 0.512 3117 D N -1.215 119.243 120.400 0.095 0.000 2.497 3117 D HA 0.332 4.982 4.640 0.017 0.000 0.243 3117 D C 0.718 177.067 176.300 0.081 0.000 1.039 3117 D CA -0.437 53.606 54.000 0.072 0.000 1.052 3117 D CB 1.985 42.809 40.800 0.040 0.000 1.344 3117 D HN -0.063 nan 8.370 nan 0.000 0.553 3118 G N -1.149 107.682 108.800 0.053 0.000 2.743 3118 G HA2 0.239 4.209 3.960 0.017 0.000 0.206 3118 G HA3 0.239 4.209 3.960 0.017 0.000 0.206 3118 G C 1.243 176.136 174.900 -0.013 0.000 1.115 3118 G CA 0.573 45.707 45.100 0.057 0.000 0.782 3118 G HN 0.608 nan 8.290 nan 0.000 0.524 3119 A N 1.740 124.508 122.820 -0.086 0.000 1.969 3119 A HA 0.019 4.350 4.320 0.017 0.000 0.218 3119 A C 2.673 180.345 177.584 0.148 0.000 1.169 3119 A CA 2.264 54.205 52.037 -0.161 0.000 0.635 3119 A CB -0.653 18.313 19.000 -0.056 0.000 0.810 3119 A HN 0.678 nan 8.150 nan 0.000 0.445 3120 S N 0.305 116.105 115.700 0.167 0.000 2.400 3120 S HA -0.137 4.344 4.470 0.017 0.000 0.232 3120 S C 1.722 176.486 174.600 0.274 0.000 1.025 3120 S CA 1.541 59.880 58.200 0.232 0.000 0.993 3120 S CB -0.752 62.525 63.200 0.127 0.000 0.808 3120 S HN 0.438 nan 8.310 nan 0.000 0.478 3121 L N 0.476 121.839 121.223 0.232 0.000 2.362 3121 L HA 0.008 4.359 4.340 0.017 0.000 0.219 3121 L C 2.041 179.026 176.870 0.191 0.000 1.134 3121 L CA 0.963 55.926 54.840 0.204 0.000 0.807 3121 L CB -0.628 41.542 42.059 0.186 0.000 0.927 3121 L HN 0.330 nan 8.230 nan 0.000 0.447 3122 H N -1.877 117.164 119.070 -0.048 0.000 2.556 3122 H HA 0.037 4.601 4.556 0.013 0.000 0.268 3122 H C 1.081 176.063 175.328 -0.576 0.000 0.996 3122 H CA 0.705 56.569 56.048 -0.306 0.000 1.157 3122 H CB 0.033 29.547 29.762 -0.414 0.000 1.355 3122 H HN 0.257 nan 8.280 nan 0.000 0.597 3123 F N -1.304 118.673 119.950 0.046 0.000 2.640 3123 F HA 0.564 5.100 4.527 0.016 0.000 0.285 3123 F C 0.861 176.581 175.800 -0.132 0.000 1.031 3123 F CA 0.321 58.291 58.000 -0.049 0.000 1.240 3123 F CB 0.817 39.778 39.000 -0.066 0.000 1.011 3123 F HN 0.022 nan 8.300 nan 0.000 0.656 3124 A N 0.516 123.371 122.820 0.058 0.000 2.574 3124 A HA 0.641 4.971 4.320 0.017 0.000 0.297 3124 A C -2.799 174.808 177.584 0.038 0.000 1.062 3124 A CA -1.430 50.563 52.037 -0.073 0.000 0.686 3124 A CB 0.711 19.510 19.000 -0.335 0.000 1.285 3124 A HN -0.167 nan 8.150 nan 0.000 0.403 3125 P HA 0.111 nan 4.420 nan 0.000 0.271 3125 P C 0.828 178.207 177.300 0.131 0.000 1.233 3125 P CA -0.239 62.909 63.100 0.080 0.000 0.789 3125 P CB 0.456 32.198 31.700 0.070 0.000 0.951 3126 M N 1.356 121.022 119.600 0.110 0.000 2.267 3126 M HA -0.189 4.301 4.480 0.017 0.000 0.263 3126 M C 1.387 177.761 176.300 0.124 0.000 1.063 3126 M CA 1.931 57.300 55.300 0.115 0.000 1.090 3126 M CB -1.224 31.430 32.600 0.089 0.000 1.392 3126 M HN 0.296 nan 8.290 nan 0.000 0.422 3127 E N -0.920 119.355 120.200 0.124 0.000 2.204 3127 E HA -0.074 4.286 4.350 0.017 0.000 0.194 3127 E C 0.360 177.034 176.600 0.124 0.000 0.989 3127 E CA 0.487 56.951 56.400 0.105 0.000 0.824 3127 E CB -0.527 29.227 29.700 0.091 0.000 0.756 3127 E HN 0.486 nan 8.360 nan 0.000 0.477 3128 F N 2.974 122.944 119.950 0.034 0.000 2.538 3128 F HA 0.130 4.664 4.527 0.012 0.000 0.371 3128 F C -1.934 173.883 175.800 0.028 0.000 1.087 3128 F CA -2.676 55.343 58.000 0.032 0.000 1.250 3128 F CB 0.534 39.559 39.000 0.041 0.000 1.110 3128 F HN -0.108 nan 8.300 nan 0.000 0.570 3129 P HA 0.159 nan 4.420 nan 0.000 0.280 3129 P C -1.270 176.034 177.300 0.006 0.000 1.244 3129 P CA -0.431 62.584 63.100 -0.142 0.000 0.784 3129 P CB 1.240 32.796 31.700 -0.239 0.000 0.913 3130 A N 3.889 126.744 122.820 0.059 0.000 3.037 3130 A HA 0.278 4.608 4.320 0.017 0.000 0.272 3130 A C 0.204 177.804 177.584 0.025 0.000 1.723 3130 A CA -0.307 51.772 52.037 0.072 0.000 1.413 3130 A CB -0.929 18.098 19.000 0.045 0.000 1.112 3130 A HN 0.465 nan 8.150 nan 0.000 0.606 3131 V N 1.920 121.847 119.914 0.022 0.000 2.483 3131 V HA 0.713 4.844 4.120 0.017 0.000 0.295 3131 V C 0.589 176.703 176.094 0.034 0.000 1.035 3131 V CA -0.255 62.049 62.300 0.007 0.000 0.896 3131 V CB 1.443 33.247 31.823 -0.032 0.000 0.986 3131 V HN 0.923 nan 8.190 nan 0.000 0.447 3132 A N 4.263 127.104 122.820 0.036 0.000 2.351 3132 A HA 0.396 4.727 4.320 0.017 0.000 0.257 3132 A C 0.065 177.692 177.584 0.072 0.000 1.087 3132 A CA -0.151 51.914 52.037 0.047 0.000 0.798 3132 A CB 0.163 19.184 19.000 0.036 0.000 1.033 3132 A HN 1.045 nan 8.150 nan 0.000 0.488 3133 D N 0.253 120.699 120.400 0.076 0.000 2.424 3133 D HA 0.116 4.766 4.640 0.017 0.000 0.244 3133 D C 0.636 177.006 176.300 0.116 0.000 1.134 3133 D CA -0.069 53.992 54.000 0.100 0.000 0.881 3133 D CB 0.178 41.028 40.800 0.084 0.000 1.191 3133 D HN 0.383 nan 8.370 nan 0.000 0.445 3134 F N 4.075 124.033 119.950 0.014 0.000 2.146 3134 F HA -0.057 4.480 4.527 0.017 0.000 0.298 3134 F C 2.034 177.840 175.800 0.010 0.000 1.096 3134 F CA 1.599 59.604 58.000 0.009 0.000 1.275 3134 F CB -0.431 38.572 39.000 0.005 0.000 1.008 3134 F HN 0.502 nan 8.300 nan 0.000 0.480 3135 A N -0.427 122.357 122.820 -0.061 0.000 1.908 3135 A HA -0.229 4.101 4.320 0.017 0.000 0.218 3135 A C 2.381 179.867 177.584 -0.163 0.000 1.181 3135 A CA 1.892 53.842 52.037 -0.146 0.000 0.627 3135 A CB -1.674 17.320 19.000 -0.009 0.000 0.818 3135 A HN 0.564 nan 8.150 nan 0.000 0.445 3136 C N -1.102 118.147 119.300 -0.084 0.000 2.432 3136 C HA -0.077 4.394 4.460 0.017 0.000 0.277 3136 C C 3.055 177.988 174.990 -0.095 0.000 1.249 3136 C CA 1.543 60.524 59.018 -0.062 0.000 1.725 3136 C CB -1.527 26.209 27.740 -0.007 0.000 2.028 3136 C HN 0.659 nan 8.230 nan 0.000 0.477 3137 T N 0.511 114.994 114.554 -0.118 0.000 2.746 3137 T HA -0.157 4.204 4.350 0.017 0.000 0.267 3137 T C 1.769 176.357 174.700 -0.188 0.000 1.039 3137 T CA 2.093 64.122 62.100 -0.118 0.000 1.142 3137 T CB -0.531 68.293 68.868 -0.073 0.000 0.866 3137 T HN 0.597 nan 8.240 nan 0.000 0.444 3138 T N 2.138 116.478 114.554 -0.355 0.000 2.708 3138 T HA -0.051 4.309 4.350 0.017 0.000 0.266 3138 T C 2.446 177.032 174.700 -0.190 0.000 1.037 3138 T CA 1.230 63.117 62.100 -0.355 0.000 1.146 3138 T CB -0.626 67.895 68.868 -0.579 0.000 0.865 3138 T HN 0.446 nan 8.240 nan 0.000 0.435 3139 A N 0.948 123.672 122.820 -0.160 0.000 1.940 3139 A HA -0.014 4.316 4.320 0.017 0.000 0.219 3139 A C 2.296 179.838 177.584 -0.071 0.000 1.176 3139 A CA 1.273 53.252 52.037 -0.097 0.000 0.631 3139 A CB -0.799 18.154 19.000 -0.078 0.000 0.814 3139 A HN 0.482 nan 8.150 nan 0.000 0.446 3140 L N -0.999 120.183 121.223 -0.069 0.000 2.072 3140 L HA -0.102 4.248 4.340 0.017 0.000 0.205 3140 L C 2.519 179.365 176.870 -0.040 0.000 1.079 3140 L CA 0.772 55.585 54.840 -0.044 0.000 0.752 3140 L CB -0.433 41.606 42.059 -0.033 0.000 0.906 3140 L HN 0.230 nan 8.230 nan 0.000 0.436 3141 V N -0.080 119.802 119.914 -0.053 0.000 2.295 3141 V HA -0.273 3.858 4.120 0.017 0.000 0.246 3141 V C 2.331 178.402 176.094 -0.039 0.000 1.049 3141 V CA 1.837 64.111 62.300 -0.042 0.000 1.024 3141 V CB -0.429 31.365 31.823 -0.048 0.000 0.648 3141 V HN 0.452 nan 8.190 nan 0.000 0.447 3142 E N 0.055 120.225 120.200 -0.050 0.000 2.152 3142 E HA -0.113 4.248 4.350 0.017 0.000 0.192 3142 E C 2.304 178.885 176.600 -0.033 0.000 0.983 3142 E CA 1.088 57.464 56.400 -0.041 0.000 0.818 3142 E CB -0.282 29.389 29.700 -0.049 0.000 0.758 3142 E HN 0.595 nan 8.360 nan 0.000 0.467 3143 A N 1.483 124.282 122.820 -0.035 0.000 1.933 3143 A HA -0.089 4.242 4.320 0.017 0.000 0.218 3143 A C 2.362 179.932 177.584 -0.023 0.000 1.175 3143 A CA 1.568 53.587 52.037 -0.030 0.000 0.628 3143 A CB -0.473 18.509 19.000 -0.031 0.000 0.814 3143 A HN 0.284 nan 8.150 nan 0.000 0.444 3144 A N 0.557 123.367 122.820 -0.017 0.000 1.930 3144 A HA -0.130 4.200 4.320 0.017 0.000 0.217 3144 A C 2.149 179.731 177.584 -0.002 0.000 1.175 3144 A CA 1.871 53.907 52.037 -0.003 0.000 0.627 3144 A CB -0.365 18.635 19.000 -0.001 0.000 0.815 3144 A HN 0.540 nan 8.150 nan 0.000 0.443 3145 K N 0.908 121.301 120.400 -0.013 0.000 2.155 3145 K HA -0.091 4.239 4.320 0.017 0.000 0.203 3145 K C 1.866 178.460 176.600 -0.010 0.000 1.052 3145 K CA 2.035 58.315 56.287 -0.012 0.000 0.948 3145 K CB -0.567 31.924 32.500 -0.017 0.000 0.728 3145 K HN 0.488 nan 8.250 nan 0.000 0.448 3146 S N 0.410 116.101 115.700 -0.015 0.000 2.428 3146 S HA -0.052 4.428 4.470 0.017 0.000 0.230 3146 S C 1.958 176.546 174.600 -0.020 0.000 1.014 3146 S CA 0.574 58.764 58.200 -0.017 0.000 0.957 3146 S CB -0.280 62.907 63.200 -0.022 0.000 0.784 3146 S HN 0.226 nan 8.310 nan 0.000 0.499 3147 I N 1.818 122.375 120.570 -0.022 0.000 2.876 3147 I HA 0.259 4.439 4.170 0.017 0.000 0.264 3147 I C 1.796 177.917 176.117 0.006 0.000 1.204 3147 I CA 0.864 62.143 61.300 -0.035 0.000 1.485 3147 I CB -0.450 37.506 38.000 -0.075 0.000 1.103 3147 I HN 0.540 nan 8.210 nan 0.000 0.446 3148 G N 0.788 109.602 108.800 0.024 0.000 2.171 3148 G HA2 -0.138 3.832 3.960 0.017 0.000 0.238 3148 G HA3 -0.138 3.832 3.960 0.017 0.000 0.238 3148 G C 0.378 175.321 174.900 0.072 0.000 1.039 3148 G CA 0.005 45.127 45.100 0.038 0.000 0.759 3148 G HN 0.642 nan 8.290 nan 0.000 0.501 3149 A N -0.129 122.748 122.820 0.094 0.000 2.322 3149 A HA 0.766 5.097 4.320 0.017 0.000 0.269 3149 A C 0.847 178.433 177.584 0.004 0.000 1.094 3149 A CA 0.611 52.709 52.037 0.102 0.000 0.807 3149 A CB 0.490 19.604 19.000 0.190 0.000 1.047 3149 A HN 0.875 nan 8.150 nan 0.000 0.487 3150 T N 2.739 117.272 114.554 -0.034 0.000 2.751 3150 T HA 0.388 4.748 4.350 0.017 0.000 0.290 3150 T C 0.064 174.690 174.700 -0.124 0.000 0.919 3150 T CA 0.592 62.641 62.100 -0.085 0.000 1.136 3150 T CB -0.220 68.616 68.868 -0.053 0.000 0.875 3150 T HN 0.605 nan 8.240 nan 0.000 0.532 3151 T N 4.528 118.950 114.554 -0.219 0.000 2.841 3151 T HA 0.394 4.755 4.350 0.017 0.000 0.283 3151 T C -0.584 173.889 174.700 -0.378 0.000 1.000 3151 T CA -0.788 61.202 62.100 -0.185 0.000 0.977 3151 T CB 0.954 69.773 68.868 -0.080 0.000 0.979 3151 T HN 0.547 nan 8.240 nan 0.000 0.446 3152 H N 1.052 120.134 119.070 0.020 0.000 2.529 3152 H HA 0.543 5.109 4.556 0.018 0.000 0.348 3152 H C -0.999 174.341 175.328 0.020 0.000 1.079 3152 H CA -0.558 55.510 56.048 0.032 0.000 1.198 3152 H CB 1.921 31.705 29.762 0.036 0.000 1.521 3152 H HN 0.273 nan 8.280 nan 0.000 0.514 3153 V N 2.446 122.436 119.914 0.127 0.000 2.409 3153 V HA 0.696 4.826 4.120 0.017 0.000 0.291 3153 V C 0.540 176.678 176.094 0.073 0.000 1.020 3153 V CA -0.243 62.101 62.300 0.075 0.000 0.848 3153 V CB 1.245 33.097 31.823 0.047 0.000 0.990 3153 V HN 1.087 nan 8.190 nan 0.000 0.430 3154 G N 3.269 112.098 108.800 0.050 0.000 2.392 3154 G HA2 0.427 4.397 3.960 0.017 0.000 0.260 3154 G HA3 0.427 4.397 3.960 0.017 0.000 0.260 3154 G C -1.387 173.515 174.900 0.004 0.000 1.226 3154 G CA -0.399 44.721 45.100 0.033 0.000 0.913 3154 G HN 0.497 nan 8.290 nan 0.000 0.483 3155 V N 0.742 120.647 119.914 -0.014 0.000 2.567 3155 V HA 0.652 4.782 4.120 0.017 0.000 0.289 3155 V C 0.300 176.341 176.094 -0.088 0.000 1.049 3155 V CA -0.140 62.132 62.300 -0.047 0.000 0.969 3155 V CB 1.339 33.133 31.823 -0.049 0.000 0.995 3155 V HN 0.762 nan 8.190 nan 0.000 0.471 3156 T N 3.147 117.635 114.554 -0.111 0.000 2.856 3156 T HA 0.660 5.021 4.350 0.017 0.000 0.283 3156 T C -0.080 174.486 174.700 -0.223 0.000 1.008 3156 T CA -0.293 61.719 62.100 -0.146 0.000 0.997 3156 T CB 1.676 70.490 68.868 -0.089 0.000 0.992 3156 T HN 0.934 nan 8.240 nan 0.000 0.454 3157 A N 2.089 124.725 122.820 -0.307 0.000 2.276 3157 A HA 0.624 4.955 4.320 0.017 0.000 0.300 3157 A C 0.291 177.805 177.584 -0.117 0.000 1.235 3157 A CA -0.447 51.367 52.037 -0.371 0.000 0.867 3157 A CB 0.377 18.984 19.000 -0.656 0.000 1.137 3157 A HN 0.621 nan 8.150 nan 0.000 0.527 3158 S N 2.064 117.705 115.700 -0.098 0.000 2.594 3158 S HA 0.545 5.025 4.470 0.017 0.000 0.322 3158 S C -0.244 174.355 174.600 -0.001 0.000 1.085 3158 S CA -0.339 57.844 58.200 -0.028 0.000 1.116 3158 S CB 0.445 63.624 63.200 -0.036 0.000 0.979 3158 S HN 0.941 nan 8.310 nan 0.000 0.465 3159 S N 3.111 118.813 115.700 0.004 0.000 2.501 3159 S HA 0.386 4.866 4.470 0.017 0.000 0.301 3159 S C 0.364 174.944 174.600 -0.034 0.000 1.096 3159 S CA -0.613 57.572 58.200 -0.025 0.000 1.063 3159 S CB 1.246 64.377 63.200 -0.114 0.000 1.042 3159 S HN 0.702 nan 8.310 nan 0.000 0.494 3160 D N 1.830 122.216 120.400 -0.024 0.000 2.371 3160 D HA 0.101 4.752 4.640 0.017 0.000 0.221 3160 D C 0.762 177.042 176.300 -0.032 0.000 0.986 3160 D CA 0.861 54.853 54.000 -0.013 0.000 0.899 3160 D CB 0.190 41.001 40.800 0.018 0.000 0.902 3160 D HN 0.708 nan 8.370 nan 0.000 0.530 3161 T N -4.037 110.463 114.554 -0.091 0.000 2.906 3161 T HA 0.297 4.658 4.350 0.017 0.000 0.295 3161 T C 0.453 175.084 174.700 -0.114 0.000 1.075 3161 T CA -0.885 61.173 62.100 -0.070 0.000 1.005 3161 T CB 1.251 70.068 68.868 -0.086 0.000 1.136 3161 T HN -0.137 nan 8.240 nan 0.000 0.498 3162 F N 0.150 119.954 119.950 -0.244 0.000 2.387 3162 F HA 0.210 4.747 4.527 0.017 0.000 0.294 3162 F C 1.031 176.489 175.800 -0.571 0.000 1.093 3162 F CA 0.694 58.433 58.000 -0.436 0.000 1.420 3162 F CB -0.064 38.615 39.000 -0.535 0.000 1.086 3162 F HN 0.676 nan 8.300 nan 0.000 0.531 3163 Y N 0.223 120.469 120.300 -0.090 0.000 2.344 3163 Y HA 0.184 4.743 4.550 0.016 0.000 0.261 3163 Y C -0.545 175.174 175.900 -0.302 0.000 1.080 3163 Y CA 0.416 58.413 58.100 -0.171 0.000 1.151 3163 Y CB -2.054 36.395 38.460 -0.018 0.000 1.059 3163 Y HN -0.179 nan 8.280 nan 0.000 0.490 3164 P HA -0.059 nan 4.420 nan 0.000 0.216 3164 P C 1.560 178.590 177.300 -0.451 0.000 1.153 3164 P CA 2.122 65.089 63.100 -0.222 0.000 0.844 3164 P CB -0.233 31.393 31.700 -0.122 0.000 0.787 3165 G N -0.384 108.002 108.800 -0.691 0.000 2.509 3165 G HA2 -0.205 3.765 3.960 0.017 0.000 0.218 3165 G HA3 -0.205 3.765 3.960 0.017 0.000 0.218 3165 G C 1.271 175.773 174.900 -0.663 0.000 1.124 3165 G CA 0.339 44.725 45.100 -1.190 0.000 0.776 3165 G HN 0.343 nan 8.290 nan 0.000 0.547 3166 Q N -0.626 118.765 119.800 -0.681 0.000 2.220 3166 Q HA 0.194 4.544 4.340 0.017 0.000 0.205 3166 Q C 0.052 175.702 176.000 -0.585 0.000 0.865 3166 Q CA -0.234 54.922 55.803 -1.079 0.000 0.960 3166 Q CB 0.500 28.438 28.738 -1.333 0.000 1.097 3166 Q HN 0.581 nan 8.270 nan 0.000 0.493 3167 E N 1.625 121.616 120.200 -0.348 0.000 2.297 3167 E HA -0.218 4.142 4.350 0.017 0.000 0.228 3167 E C -0.964 175.414 176.600 -0.369 0.000 1.213 3167 E CA 0.086 56.311 56.400 -0.291 0.000 0.712 3167 E CB -0.362 29.309 29.700 -0.048 0.000 1.202 3167 E HN 0.327 nan 8.360 nan 0.000 0.376 3168 R N 0.192 120.479 120.500 -0.354 0.000 2.297 3168 R HA 0.197 4.547 4.340 0.017 0.000 0.308 3168 R C 0.259 176.419 176.300 -0.233 0.000 1.029 3168 R CA -0.163 55.822 56.100 -0.191 0.000 0.929 3168 R CB 0.470 30.732 30.300 -0.064 0.000 1.046 3168 R HN 0.203 nan 8.270 nan 0.000 0.461 3169 Y N -0.413 119.916 120.300 0.049 0.000 2.458 3169 Y HA 0.025 4.586 4.550 0.018 0.000 0.254 3169 Y C 0.783 176.705 175.900 0.037 0.000 1.120 3169 Y CA -0.108 58.014 58.100 0.038 0.000 1.282 3169 Y CB 0.435 38.909 38.460 0.023 0.000 1.109 3169 Y HN 0.508 nan 8.280 nan 0.000 0.526 3170 D N 1.605 122.113 120.400 0.180 0.000 2.671 3170 D HA 0.081 4.732 4.640 0.017 0.000 0.228 3170 D C 0.021 176.370 176.300 0.080 0.000 1.102 3170 D CA 0.228 54.304 54.000 0.127 0.000 1.044 3170 D CB -0.267 40.610 40.800 0.128 0.000 1.113 3170 D HN 0.256 nan 8.370 nan 0.000 0.480 3171 T N -2.237 112.340 114.554 0.039 0.000 2.831 3171 T HA 0.153 4.514 4.350 0.017 0.000 0.287 3171 T C 0.947 175.653 174.700 0.009 0.000 1.070 3171 T CA -0.851 61.226 62.100 -0.040 0.000 1.010 3171 T CB 0.547 69.369 68.868 -0.075 0.000 1.264 3171 T HN 0.097 nan 8.240 nan 0.000 0.532 3172 Y N 1.495 121.730 120.300 -0.108 0.000 2.165 3172 Y HA -0.116 4.443 4.550 0.016 0.000 0.286 3172 Y C 2.595 178.476 175.900 -0.032 0.000 1.155 3172 Y CA 2.512 60.572 58.100 -0.066 0.000 1.164 3172 Y CB -0.459 37.953 38.460 -0.080 0.000 0.978 3172 Y HN 0.725 nan 8.280 nan 0.000 0.513 3173 S N -1.372 114.224 115.700 -0.174 0.000 2.456 3173 S HA 0.219 4.700 4.470 0.017 0.000 0.224 3173 S C 1.950 176.491 174.600 -0.098 0.000 1.035 3173 S CA 0.544 58.610 58.200 -0.223 0.000 0.940 3173 S CB -0.422 62.743 63.200 -0.057 0.000 0.799 3173 S HN 0.991 nan 8.310 nan 0.000 0.508 3174 G N 2.149 110.941 108.800 -0.013 0.000 2.189 3174 G HA2 -0.333 3.638 3.960 0.017 0.000 0.267 3174 G HA3 -0.333 3.638 3.960 0.017 0.000 0.267 3174 G C 0.091 175.100 174.900 0.181 0.000 0.975 3174 G CA 0.493 45.640 45.100 0.077 0.000 0.644 3174 G HN 1.010 nan 8.290 nan 0.000 0.537 3175 R N -1.145 119.427 120.500 0.120 0.000 2.787 3175 R HA 0.835 5.185 4.340 0.017 0.000 0.271 3175 R C -0.939 175.419 176.300 0.097 0.000 0.993 3175 R CA -0.948 55.249 56.100 0.162 0.000 0.993 3175 R CB 2.143 32.499 30.300 0.093 0.000 1.155 3175 R HN 0.247 nan 8.270 nan 0.000 0.486 3176 V N 2.055 122.044 119.914 0.124 0.000 2.656 3176 V HA 0.262 4.392 4.120 0.017 0.000 0.307 3176 V C -0.018 176.144 176.094 0.113 0.000 1.051 3176 V CA -1.097 61.228 62.300 0.041 0.000 0.893 3176 V CB 1.832 33.587 31.823 -0.114 0.000 0.999 3176 V HN 0.685 nan 8.190 nan 0.000 0.426 3177 V N 5.123 125.115 119.914 0.130 0.000 3.032 3177 V HA 0.052 4.183 4.120 0.017 0.000 0.307 3177 V C 1.832 177.996 176.094 0.117 0.000 1.097 3177 V CA 0.736 63.116 62.300 0.132 0.000 1.191 3177 V CB 0.900 32.821 31.823 0.163 0.000 0.964 3177 V HN 0.952 nan 8.190 nan 0.000 0.494 3178 R N 3.118 123.657 120.500 0.064 0.000 2.162 3178 R HA -0.248 4.102 4.340 0.017 0.000 0.245 3178 R C 2.415 178.701 176.300 -0.024 0.000 1.129 3178 R CA 2.814 58.928 56.100 0.023 0.000 0.940 3178 R CB -0.459 29.844 30.300 0.004 0.000 0.875 3178 R HN 0.824 nan 8.270 nan 0.000 0.437 3179 R N -0.835 119.611 120.500 -0.089 0.000 2.103 3179 R HA -0.184 4.166 4.340 0.017 0.000 0.242 3179 R C 1.450 177.524 176.300 -0.376 0.000 1.142 3179 R CA 2.104 58.032 56.100 -0.286 0.000 0.960 3179 R CB -0.229 29.802 30.300 -0.449 0.000 0.858 3179 R HN 0.293 nan 8.270 nan 0.000 0.439 3180 F N 0.433 120.400 119.950 0.029 0.000 2.727 3180 F HA 0.269 4.814 4.527 0.029 0.000 0.302 3180 F C 0.626 176.429 175.800 0.005 0.000 1.097 3180 F CA -0.103 57.914 58.000 0.028 0.000 1.330 3180 F CB 0.186 39.208 39.000 0.037 0.000 1.084 3180 F HN -0.164 nan 8.300 nan 0.000 0.578 3181 K N 0.579 121.063 120.400 0.138 0.000 2.383 3181 K HA 0.335 4.666 4.320 0.017 0.000 0.286 3181 K C 1.173 177.817 176.600 0.073 0.000 1.051 3181 K CA 0.801 57.170 56.287 0.135 0.000 0.974 3181 K CB 0.108 32.679 32.500 0.118 0.000 0.968 3181 K HN 0.362 nan 8.250 nan 0.000 0.475 3182 G N 2.608 111.471 108.800 0.105 0.000 2.153 3182 G HA2 -0.328 3.643 3.960 0.017 0.000 0.252 3182 G HA3 -0.328 3.643 3.960 0.017 0.000 0.252 3182 G C 0.659 175.525 174.900 -0.056 0.000 0.994 3182 G CA 0.840 45.960 45.100 0.033 0.000 0.698 3182 G HN 0.751 nan 8.290 nan 0.000 0.521 3183 S N -1.027 114.642 115.700 -0.053 0.000 2.425 3183 S HA 0.137 4.618 4.470 0.017 0.000 0.225 3183 S C 2.241 176.634 174.600 -0.345 0.000 1.024 3183 S CA 1.329 59.362 58.200 -0.279 0.000 0.951 3183 S CB -0.208 62.926 63.200 -0.110 0.000 0.796 3183 S HN 0.673 nan 8.310 nan 0.000 0.498 3184 M N 1.700 121.326 119.600 0.044 0.000 2.108 3184 M HA -0.113 4.377 4.480 0.017 0.000 0.261 3184 M C 2.338 178.677 176.300 0.065 0.000 1.066 3184 M CA 2.060 57.482 55.300 0.203 0.000 1.107 3184 M CB -0.296 32.477 32.600 0.288 0.000 1.356 3184 M HN 0.488 nan 8.290 nan 0.000 0.406 3185 E N 0.055 120.261 120.200 0.011 0.000 2.085 3185 E HA -0.254 4.107 4.350 0.017 0.000 0.194 3185 E C 1.682 178.250 176.600 -0.053 0.000 0.994 3185 E CA 1.846 58.241 56.400 -0.007 0.000 0.801 3185 E CB -0.034 29.660 29.700 -0.010 0.000 0.743 3185 E HN 0.667 nan 8.360 nan 0.000 0.453 3186 E N -0.286 119.812 120.200 -0.169 0.000 2.031 3186 E HA -0.189 4.171 4.350 0.017 0.000 0.193 3186 E C 1.875 178.408 176.600 -0.112 0.000 0.994 3186 E CA 1.532 57.791 56.400 -0.234 0.000 0.800 3186 E CB -0.291 29.135 29.700 -0.457 0.000 0.752 3186 E HN 0.450 nan 8.360 nan 0.000 0.447 3187 W N 1.422 122.725 121.300 0.006 0.000 2.338 3187 W HA -0.231 4.432 4.660 0.006 0.000 0.304 3187 W C 2.603 179.091 176.519 -0.052 0.000 1.212 3187 W CA 0.599 57.923 57.345 -0.035 0.000 1.264 3187 W CB -0.223 29.184 29.460 -0.089 0.000 1.142 3187 W HN 0.200 nan 8.180 nan 0.000 0.512 3188 Q N 0.753 120.648 119.800 0.158 0.000 2.061 3188 Q HA -0.215 4.135 4.340 0.017 0.000 0.204 3188 Q C 2.384 178.424 176.000 0.067 0.000 0.984 3188 Q CA 2.076 57.925 55.803 0.077 0.000 0.846 3188 Q CB -0.423 28.344 28.738 0.048 0.000 0.902 3188 Q HN 0.252 nan 8.270 nan 0.000 0.421 3189 A N 0.123 122.975 122.820 0.053 0.000 2.067 3189 A HA -0.100 4.230 4.320 0.017 0.000 0.219 3189 A C 1.823 179.441 177.584 0.057 0.000 1.158 3189 A CA 1.108 53.170 52.037 0.041 0.000 0.661 3189 A CB -0.327 18.683 19.000 0.015 0.000 0.801 3189 A HN 0.454 nan 8.150 nan 0.000 0.452 3190 M N -1.393 118.262 119.600 0.093 0.000 2.618 3190 M HA 0.150 4.641 4.480 0.017 0.000 0.240 3190 M C 1.327 177.680 176.300 0.089 0.000 1.123 3190 M CA 0.794 56.159 55.300 0.108 0.000 1.060 3190 M CB 0.232 32.946 32.600 0.189 0.000 1.535 3190 M HN 0.614 nan 8.290 nan 0.000 0.507 3191 G N 0.723 109.571 108.800 0.079 0.000 2.141 3191 G HA2 -0.196 3.774 3.960 0.017 0.000 0.242 3191 G HA3 -0.196 3.774 3.960 0.017 0.000 0.242 3191 G C 0.017 174.941 174.900 0.040 0.000 0.982 3191 G CA -0.227 44.912 45.100 0.064 0.000 0.662 3191 G HN 0.304 nan 8.290 nan 0.000 0.527 3192 V N 1.881 121.814 119.914 0.032 0.000 2.572 3192 V HA 0.257 4.387 4.120 0.017 0.000 0.291 3192 V C 1.853 177.892 176.094 -0.092 0.000 1.039 3192 V CA 0.783 63.056 62.300 -0.044 0.000 1.055 3192 V CB 1.240 33.016 31.823 -0.079 0.000 0.969 3192 V HN 0.382 nan 8.190 nan 0.000 0.482 3193 M N 3.145 122.676 119.600 -0.116 0.000 2.160 3193 M HA 0.044 4.534 4.480 0.017 0.000 0.264 3193 M C 0.782 176.966 176.300 -0.193 0.000 1.073 3193 M CA 1.372 56.586 55.300 -0.145 0.000 1.142 3193 M CB -0.039 32.499 32.600 -0.103 0.000 1.358 3193 M HN 0.969 nan 8.290 nan 0.000 0.422 3194 N N -1.979 116.589 118.700 -0.220 0.000 3.020 3194 N HA 0.179 4.930 4.740 0.017 0.000 0.248 3194 N C -1.957 173.384 175.510 -0.283 0.000 1.480 3194 N CA -0.654 52.269 53.050 -0.212 0.000 0.874 3194 N CB 1.248 39.670 38.487 -0.107 0.000 1.433 3194 N HN -0.090 nan 8.380 nan 0.000 0.530 3195 Y N -0.304 119.938 120.300 -0.096 0.000 2.364 3195 Y HA 0.441 4.999 4.550 0.014 0.000 0.340 3195 Y C 0.191 176.033 175.900 -0.097 0.000 0.975 3195 Y CA -0.285 57.746 58.100 -0.115 0.000 1.089 3195 Y CB 1.572 39.949 38.460 -0.138 0.000 1.192 3195 Y HN 0.782 nan 8.280 nan 0.000 0.454 3196 E N 0.223 120.478 120.200 0.092 0.000 2.350 3196 E HA 0.571 4.931 4.350 0.017 0.000 0.243 3196 E C -0.817 175.797 176.600 0.024 0.000 0.959 3196 E CA -0.687 55.739 56.400 0.044 0.000 0.883 3196 E CB 1.237 30.952 29.700 0.024 0.000 1.820 3196 E HN 0.424 nan 8.360 nan 0.000 0.441 3197 M N -0.904 118.705 119.600 0.015 0.000 2.231 3197 M HA 0.319 4.809 4.480 0.017 0.000 0.347 3197 M C 0.037 176.337 176.300 0.001 0.000 0.901 3197 M CA 0.243 55.547 55.300 0.006 0.000 1.064 3197 M CB 0.809 33.417 32.600 0.014 0.000 1.861 3197 M HN 0.469 nan 8.290 nan 0.000 0.638 3198 E N -0.530 119.669 120.200 -0.001 0.000 2.536 3198 E HA 0.082 4.442 4.350 0.017 0.000 0.220 3198 E C 1.789 178.377 176.600 -0.020 0.000 0.876 3198 E CA 0.588 56.983 56.400 -0.008 0.000 1.190 3198 E CB 0.416 30.115 29.700 -0.002 0.000 1.191 3198 E HN 0.310 nan 8.360 nan 0.000 0.557 3199 S N 0.713 116.402 115.700 -0.017 0.000 2.383 3199 S HA -0.050 4.430 4.470 0.017 0.000 0.227 3199 S C 2.208 176.791 174.600 -0.028 0.000 1.026 3199 S CA 0.858 59.044 58.200 -0.023 0.000 0.981 3199 S CB -0.199 62.990 63.200 -0.019 0.000 0.818 3199 S HN 0.218 nan 8.310 nan 0.000 0.472 3200 A N 1.910 124.717 122.820 -0.022 0.000 1.877 3200 A HA -0.040 4.290 4.320 0.017 0.000 0.216 3200 A C 2.445 180.020 177.584 -0.015 0.000 1.186 3200 A CA 2.180 54.211 52.037 -0.011 0.000 0.620 3200 A CB -1.717 17.283 19.000 -0.000 0.000 0.822 3200 A HN 0.582 nan 8.150 nan 0.000 0.443 3201 T N 0.405 114.942 114.554 -0.029 0.000 2.674 3201 T HA -0.110 4.250 4.350 0.017 0.000 0.265 3201 T C 1.891 176.497 174.700 -0.156 0.000 1.039 3201 T CA 1.254 63.317 62.100 -0.062 0.000 1.150 3201 T CB -0.377 68.463 68.868 -0.047 0.000 0.864 3201 T HN 0.327 nan 8.240 nan 0.000 0.427 3202 L N 1.016 122.157 121.223 -0.137 0.000 1.994 3202 L HA -0.049 4.301 4.340 0.017 0.000 0.208 3202 L C 2.273 179.040 176.870 -0.170 0.000 1.071 3202 L CA 1.885 56.614 54.840 -0.185 0.000 0.745 3202 L CB -0.848 41.139 42.059 -0.121 0.000 0.892 3202 L HN 0.332 nan 8.230 nan 0.000 0.431 3203 L N -0.610 120.562 121.223 -0.086 0.000 2.093 3203 L HA -0.180 4.170 4.340 0.017 0.000 0.208 3203 L C 2.489 179.352 176.870 -0.012 0.000 1.085 3203 L CA 1.542 56.361 54.840 -0.036 0.000 0.755 3203 L CB -0.960 41.099 42.059 -0.001 0.000 0.904 3203 L HN 0.252 nan 8.230 nan 0.000 0.435 3204 T N 0.653 115.196 114.554 -0.018 0.000 2.777 3204 T HA -0.197 4.163 4.350 0.017 0.000 0.266 3204 T C 1.846 176.476 174.700 -0.117 0.000 1.040 3204 T CA 1.884 64.005 62.100 0.034 0.000 1.141 3204 T CB -0.227 68.679 68.868 0.064 0.000 0.868 3204 T HN 0.452 nan 8.240 nan 0.000 0.444 3205 M N 0.005 119.391 119.600 -0.356 0.000 2.319 3205 M HA 0.058 4.548 4.480 0.017 0.000 0.265 3205 M C 2.132 178.210 176.300 -0.369 0.000 1.068 3205 M CA 1.277 56.180 55.300 -0.661 0.000 1.118 3205 M CB -0.964 30.800 32.600 -1.394 0.000 1.395 3205 M HN 0.161 nan 8.290 nan 0.000 0.435 3206 C N 1.315 120.468 119.300 -0.246 0.000 2.522 3206 C HA 0.234 4.704 4.460 0.017 0.000 0.280 3206 C C 3.229 178.217 174.990 -0.004 0.000 1.303 3206 C CA 0.906 59.850 59.018 -0.124 0.000 1.709 3206 C CB -0.952 26.731 27.740 -0.095 0.000 2.071 3206 C HN 0.748 nan 8.230 nan 0.000 0.492 3207 A N 0.901 123.755 122.820 0.058 0.000 2.067 3207 A HA -0.087 4.243 4.320 0.017 0.000 0.219 3207 A C 2.079 179.809 177.584 0.243 0.000 1.158 3207 A CA 1.951 54.099 52.037 0.185 0.000 0.661 3207 A CB -0.477 18.689 19.000 0.277 0.000 0.801 3207 A HN 0.698 nan 8.150 nan 0.000 0.452 3208 S N -2.168 113.561 115.700 0.049 0.000 2.554 3208 S HA 0.222 4.702 4.470 0.017 0.000 0.226 3208 S C 0.847 175.413 174.600 -0.056 0.000 0.980 3208 S CA 0.002 58.118 58.200 -0.139 0.000 0.939 3208 S CB 0.148 62.994 63.200 -0.591 0.000 0.832 3208 S HN 0.588 nan 8.310 nan 0.000 0.486 3209 Q N 0.253 120.049 119.800 -0.008 0.000 2.086 3209 Q HA 0.341 4.691 4.340 0.017 0.000 0.220 3209 Q C 0.751 176.774 176.000 0.038 0.000 0.792 3209 Q CA 0.129 55.939 55.803 0.012 0.000 1.062 3209 Q CB 1.109 29.846 28.738 -0.001 0.000 1.198 3209 Q HN 0.661 nan 8.270 nan 0.000 0.466 3210 G N 1.284 110.117 108.800 0.055 0.000 2.148 3210 G HA2 -0.271 3.699 3.960 0.017 0.000 0.254 3210 G HA3 -0.271 3.699 3.960 0.017 0.000 0.254 3210 G C 0.008 174.954 174.900 0.078 0.000 0.981 3210 G CA 0.151 45.290 45.100 0.066 0.000 0.670 3210 G HN 0.255 nan 8.290 nan 0.000 0.528 3211 L N -0.121 121.154 121.223 0.085 0.000 2.343 3211 L HA 0.642 4.992 4.340 0.017 0.000 0.275 3211 L C 1.026 177.976 176.870 0.133 0.000 1.056 3211 L CA -1.078 53.843 54.840 0.134 0.000 0.804 3211 L CB 1.111 43.276 42.059 0.176 0.000 1.203 3211 L HN 0.034 nan 8.230 nan 0.000 0.440 3212 R N 1.644 122.238 120.500 0.158 0.000 2.368 3212 R HA 0.776 5.127 4.340 0.017 0.000 0.302 3212 R C -0.745 175.659 176.300 0.173 0.000 1.002 3212 R CA -0.513 55.665 56.100 0.129 0.000 0.929 3212 R CB 1.666 32.018 30.300 0.087 0.000 1.073 3212 R HN 0.744 nan 8.270 nan 0.000 0.464 3213 A N 1.290 124.184 122.820 0.122 0.000 2.515 3213 A HA 0.791 5.121 4.320 0.017 0.000 0.298 3213 A C -0.849 176.777 177.584 0.070 0.000 1.059 3213 A CA -0.625 51.483 52.037 0.119 0.000 0.698 3213 A CB 2.243 21.290 19.000 0.078 0.000 1.289 3213 A HN 0.766 nan 8.150 nan 0.000 0.404 3214 G N -0.329 108.509 108.800 0.063 0.000 2.642 3214 G HA2 0.711 4.682 3.960 0.017 0.000 0.293 3214 G HA3 0.711 4.682 3.960 0.017 0.000 0.293 3214 G C -1.234 173.685 174.900 0.031 0.000 1.341 3214 G CA -0.534 44.586 45.100 0.033 0.000 0.916 3214 G HN 1.290 nan 8.290 nan 0.000 0.474 3215 M N 1.453 121.063 119.600 0.017 0.000 2.271 3215 M HA 0.719 5.209 4.480 0.017 0.000 0.285 3215 M C -1.917 174.389 176.300 0.010 0.000 1.059 3215 M CA -0.769 54.539 55.300 0.015 0.000 0.940 3215 M CB 2.021 34.626 32.600 0.008 0.000 1.636 3215 M HN 0.744 nan 8.290 nan 0.000 0.460 3216 V N 4.153 124.075 119.914 0.013 0.000 2.888 3216 V HA 1.050 5.180 4.120 0.017 0.000 0.309 3216 V C -1.682 174.421 176.094 0.015 0.000 1.114 3216 V CA 0.243 62.550 62.300 0.013 0.000 0.940 3216 V CB 1.965 33.794 31.823 0.011 0.000 1.021 3216 V HN 1.261 nan 8.190 nan 0.000 0.426 3217 A N 3.736 126.566 122.820 0.017 0.000 2.594 3217 A HA 0.917 5.247 4.320 0.017 0.000 0.295 3217 A C -0.331 177.266 177.584 0.021 0.000 1.071 3217 A CA -0.118 51.929 52.037 0.017 0.000 0.685 3217 A CB 1.797 20.805 19.000 0.013 0.000 1.285 3217 A HN 1.615 nan 8.150 nan 0.000 0.405 3218 G N -0.166 108.646 108.800 0.020 0.000 2.371 3218 G HA2 0.540 4.511 3.960 0.017 0.000 0.326 3218 G HA3 0.540 4.511 3.960 0.017 0.000 0.326 3218 G C -0.499 174.408 174.900 0.011 0.000 1.127 3218 G CA -0.448 44.663 45.100 0.018 0.000 0.885 3218 G HN 0.999 nan 8.290 nan 0.000 0.477 3219 V N 2.569 122.486 119.914 0.006 0.000 2.479 3219 V HA 0.077 4.207 4.120 0.017 0.000 0.281 3219 V C 0.799 176.893 176.094 -0.000 0.000 1.031 3219 V CA 0.139 62.438 62.300 -0.002 0.000 1.038 3219 V CB 1.099 32.914 31.823 -0.013 0.000 0.981 3219 V HN 0.689 nan 8.190 nan 0.000 0.478 3220 I N 4.931 125.505 120.570 0.006 0.000 3.939 3220 I HA 0.277 4.457 4.170 0.017 0.000 0.313 3220 I C 0.265 176.390 176.117 0.014 0.000 1.274 3220 I CA 0.967 62.275 61.300 0.013 0.000 1.301 3220 I CB 1.226 39.240 38.000 0.024 0.000 1.105 3220 I HN 0.452 nan 8.210 nan 0.000 0.427 3221 V N 0.305 120.224 119.914 0.010 0.000 3.000 3221 V HA 0.444 4.574 4.120 0.017 0.000 0.300 3221 V C -1.533 174.559 176.094 -0.003 0.000 1.251 3221 V CA -0.798 61.507 62.300 0.008 0.000 0.972 3221 V CB 2.277 34.111 31.823 0.017 0.000 1.065 3221 V HN 0.076 nan 8.190 nan 0.000 0.431 3222 N N 4.919 123.617 118.700 -0.005 0.000 2.439 3222 N HA 0.360 5.110 4.740 0.017 0.000 0.249 3222 N C 0.714 176.225 175.510 0.002 0.000 1.003 3222 N CA -0.470 52.572 53.050 -0.013 0.000 0.942 3222 N CB 1.386 39.861 38.487 -0.021 0.000 1.115 3222 N HN 0.585 nan 8.380 nan 0.000 0.505 3223 R N 1.009 121.515 120.500 0.011 0.000 2.316 3223 R HA -0.031 4.319 4.340 0.017 0.000 0.202 3223 R C 1.435 177.757 176.300 0.037 0.000 1.029 3223 R CA 0.665 56.785 56.100 0.033 0.000 1.018 3223 R CB -0.582 29.764 30.300 0.077 0.000 0.888 3223 R HN 0.653 nan 8.270 nan 0.000 0.471 3224 T N -1.644 112.922 114.554 0.019 0.000 3.035 3224 T HA -0.111 4.249 4.350 0.017 0.000 0.268 3224 T C 1.664 176.376 174.700 0.021 0.000 1.109 3224 T CA 0.936 63.047 62.100 0.019 0.000 1.119 3224 T CB 0.102 68.973 68.868 0.005 0.000 0.900 3224 T HN 0.452 nan 8.240 nan 0.000 0.503 3225 Q N 0.397 120.208 119.800 0.018 0.000 2.288 3225 Q HA 0.250 4.600 4.340 0.017 0.000 0.256 3225 Q C 0.579 176.593 176.000 0.024 0.000 0.835 3225 Q CA -0.464 55.350 55.803 0.019 0.000 0.958 3225 Q CB 0.283 29.029 28.738 0.013 0.000 1.125 3225 Q HN 0.748 nan 8.270 nan 0.000 0.513 3226 Q N -0.803 119.013 119.800 0.026 0.000 2.578 3226 Q HA 0.353 4.703 4.340 0.017 0.000 0.284 3226 Q C -0.688 175.328 176.000 0.028 0.000 0.960 3226 Q CA -0.670 55.152 55.803 0.031 0.000 0.809 3226 Q CB 1.165 29.921 28.738 0.030 0.000 1.462 3226 Q HN -0.011 nan 8.270 nan 0.000 0.392 3227 E N 0.731 120.952 120.200 0.035 0.000 2.057 3227 E HA 0.093 4.453 4.350 0.017 0.000 0.190 3227 E C 0.601 177.214 176.600 0.021 0.000 0.969 3227 E CA 0.787 57.196 56.400 0.014 0.000 0.812 3227 E CB 0.217 29.942 29.700 0.041 0.000 0.777 3227 E HN 0.629 nan 8.360 nan 0.000 0.455 3228 I N -0.849 119.762 120.570 0.068 0.000 2.365 3228 I HA 0.204 4.385 4.170 0.017 0.000 0.291 3228 I C -2.180 173.977 176.117 0.068 0.000 1.004 3228 I CA -2.161 59.197 61.300 0.098 0.000 1.311 3228 I CB 1.086 39.158 38.000 0.121 0.000 1.401 3228 I HN -0.227 nan 8.210 nan 0.000 0.491 3229 P HA -0.114 nan 4.420 nan 0.000 0.215 3229 P C 0.925 178.247 177.300 0.036 0.000 1.157 3229 P CA 1.617 64.746 63.100 0.048 0.000 0.868 3229 P CB 0.062 31.794 31.700 0.053 0.000 0.788 3230 N N -0.643 118.079 118.700 0.038 0.000 2.000 3230 N HA -0.046 4.704 4.740 0.017 0.000 0.198 3230 N C 0.788 176.312 175.510 0.024 0.000 1.057 3230 N CA 1.436 54.503 53.050 0.027 0.000 0.858 3230 N CB -0.664 37.838 38.487 0.026 0.000 1.057 3230 N HN 0.083 nan 8.380 nan 0.000 0.423 3240 H N 1.760 120.823 119.070 -0.012 0.000 2.357 3240 H HA 0.186 4.752 4.556 0.017 0.000 0.301 3240 H C 2.537 177.858 175.328 -0.012 0.000 1.082 3240 H CA 1.402 57.444 56.048 -0.011 0.000 1.342 3240 H CB -0.179 29.578 29.762 -0.008 0.000 1.389 3240 H HN 0.633 nan 8.280 nan 0.000 0.511 3241 A N 0.695 123.582 122.820 0.113 0.000 1.933 3241 A HA -0.120 4.210 4.320 0.017 0.000 0.218 3241 A C 2.695 180.290 177.584 0.019 0.000 1.175 3241 A CA 1.351 53.419 52.037 0.053 0.000 0.628 3241 A CB -0.748 18.277 19.000 0.042 0.000 0.814 3241 A HN 0.189 nan 8.150 nan 0.000 0.444 3242 V N -0.002 119.918 119.914 0.010 0.000 2.343 3242 V HA -0.276 3.855 4.120 0.017 0.000 0.247 3242 V C 2.415 178.493 176.094 -0.027 0.000 1.051 3242 V CA 2.385 64.677 62.300 -0.013 0.000 1.036 3242 V CB -0.704 31.106 31.823 -0.022 0.000 0.654 3242 V HN 0.552 nan 8.190 nan 0.000 0.451 3243 K N -0.081 120.296 120.400 -0.039 0.000 2.057 3243 K HA -0.084 4.246 4.320 0.017 0.000 0.207 3243 K C 2.011 178.584 176.600 -0.045 0.000 1.049 3243 K CA 1.526 57.778 56.287 -0.059 0.000 0.931 3243 K CB -0.317 32.120 32.500 -0.106 0.000 0.714 3243 K HN 0.378 nan 8.250 nan 0.000 0.440 3244 I N 0.198 120.750 120.570 -0.030 0.000 2.226 3244 I HA -0.261 3.920 4.170 0.017 0.000 0.245 3244 I C 2.289 178.395 176.117 -0.018 0.000 1.100 3244 I CA 0.888 62.176 61.300 -0.020 0.000 1.374 3244 I CB -0.220 37.781 38.000 0.000 0.000 1.057 3244 I HN -0.006 nan 8.210 nan 0.000 0.413 3245 V N 0.255 120.161 119.914 -0.013 0.000 2.515 3245 V HA -0.189 3.942 4.120 0.017 0.000 0.250 3245 V C 2.317 178.400 176.094 -0.017 0.000 1.058 3245 V CA 1.623 63.916 62.300 -0.012 0.000 1.064 3245 V CB 0.168 31.989 31.823 -0.004 0.000 0.675 3245 V HN 0.219 nan 8.190 nan 0.000 0.461 3246 V N -0.015 119.886 119.914 -0.022 0.000 2.379 3246 V HA -0.157 3.974 4.120 0.017 0.000 0.245 3246 V C 2.521 178.600 176.094 -0.025 0.000 1.044 3246 V CA 2.087 64.373 62.300 -0.024 0.000 1.036 3246 V CB -0.613 31.194 31.823 -0.028 0.000 0.664 3246 V HN 0.641 nan 8.190 nan 0.000 0.453 3247 E N 0.946 121.128 120.200 -0.029 0.000 2.153 3247 E HA -0.156 4.205 4.350 0.017 0.000 0.194 3247 E C 2.076 178.658 176.600 -0.029 0.000 0.988 3247 E CA 1.602 57.984 56.400 -0.030 0.000 0.811 3247 E CB -0.402 29.277 29.700 -0.034 0.000 0.746 3247 E HN 0.512 nan 8.360 nan 0.000 0.466 3248 A N 0.719 123.522 122.820 -0.029 0.000 1.898 3248 A HA 0.041 4.371 4.320 0.017 0.000 0.216 3248 A C 2.453 180.019 177.584 -0.031 0.000 1.181 3248 A CA 1.852 53.870 52.037 -0.032 0.000 0.620 3248 A CB -1.005 17.977 19.000 -0.030 0.000 0.819 3248 A HN 0.367 nan 8.150 nan 0.000 0.442 3249 A N -0.266 122.538 122.820 -0.026 0.000 1.940 3249 A HA -0.206 4.124 4.320 0.017 0.000 0.219 3249 A C 2.236 179.805 177.584 -0.026 0.000 1.176 3249 A CA 1.801 53.822 52.037 -0.027 0.000 0.631 3249 A CB -0.521 18.465 19.000 -0.024 0.000 0.814 3249 A HN 0.543 nan 8.150 nan 0.000 0.446 3250 R N -0.387 120.099 120.500 -0.024 0.000 2.120 3250 R HA -0.087 4.263 4.340 0.017 0.000 0.234 3250 R C 1.898 178.185 176.300 -0.023 0.000 1.123 3250 R CA 1.443 57.530 56.100 -0.022 0.000 0.975 3250 R CB -0.141 30.146 30.300 -0.021 0.000 0.866 3250 R HN 0.530 nan 8.270 nan 0.000 0.446 3251 R N -0.538 119.946 120.500 -0.027 0.000 2.310 3251 R HA 0.044 4.394 4.340 0.017 0.000 0.202 3251 R C 0.777 177.060 176.300 -0.028 0.000 0.933 3251 R CA 0.072 56.155 56.100 -0.028 0.000 1.054 3251 R CB 0.329 30.608 30.300 -0.035 0.000 0.985 3251 R HN 0.114 nan 8.270 nan 0.000 0.489 3252 L N -0.023 121.183 121.223 -0.028 0.000 2.731 3252 L HA 0.275 4.626 4.340 0.017 0.000 0.240 3252 L C 0.358 177.214 176.870 -0.024 0.000 1.120 3252 L CA 0.499 55.323 54.840 -0.027 0.000 0.913 3252 L CB 0.051 42.092 42.059 -0.030 0.000 1.213 3252 L HN 0.022 nan 8.230 nan 0.000 0.515 3253 L N 0.000 121.210 121.223 -0.022 0.000 2.949 3253 L HA 0.000 4.350 4.340 0.017 0.000 0.249 3253 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 3253 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 3253 L HN 0.000 nan 8.230 nan 0.000 0.502