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 1rxs_1_d DATA FIRST_RESID 3004 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET 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 0.000 174.600 174.600 0.000 0.000 1.055 3004 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 3004 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 3005 D N 1.560 121.963 120.400 0.006 0.000 2.350 3005 D HA 0.183 4.823 4.640 0.000 0.000 0.213 3005 D C 0.735 177.051 176.300 0.026 0.000 1.031 3005 D CA 1.092 55.101 54.000 0.015 0.000 0.861 3005 D CB 0.647 41.456 40.800 0.016 0.000 0.926 3005 D HN 0.609 nan 8.370 nan 0.000 0.520 3006 V N -2.455 117.473 119.914 0.023 0.000 2.925 3006 V HA 0.350 4.470 4.120 0.000 0.000 0.311 3006 V C 0.748 176.870 176.094 0.047 0.000 1.104 3006 V CA -1.040 61.287 62.300 0.046 0.000 0.954 3006 V CB 1.767 33.610 31.823 0.035 0.000 1.022 3006 V HN -0.199 nan 8.190 nan 0.000 0.427 3007 F N 1.980 121.867 119.950 -0.105 0.000 2.134 3007 F HA 0.011 4.538 4.527 0.000 0.000 0.299 3007 F C 1.933 177.526 175.800 -0.345 0.000 1.097 3007 F CA 2.635 60.491 58.000 -0.241 0.000 1.264 3007 F CB -0.200 38.611 39.000 -0.316 0.000 1.001 3007 F HN 0.856 nan 8.300 nan 0.000 0.479 3008 H N -1.203 117.772 119.070 -0.157 0.000 2.476 3008 H HA 0.211 4.767 4.556 0.000 0.000 0.292 3008 H C 2.053 177.279 175.328 -0.170 0.000 1.019 3008 H CA 1.160 57.064 56.048 -0.240 0.000 1.330 3008 H CB -0.187 29.478 29.762 -0.162 0.000 1.451 3008 H HN 0.157 nan 8.280 nan 0.000 0.535 3009 L N -0.334 120.860 121.223 -0.048 0.000 2.395 3009 L HA 0.158 4.498 4.340 0.000 0.000 0.218 3009 L C 1.100 178.031 176.870 0.102 0.000 1.130 3009 L CA 0.545 55.404 54.840 0.032 0.000 0.826 3009 L CB -0.240 41.806 42.059 -0.021 0.000 0.941 3009 L HN 0.502 nan 8.230 nan 0.000 0.451 3010 G N 1.446 110.205 108.800 -0.069 0.000 2.295 3010 G HA2 -0.270 3.690 3.960 0.000 0.000 0.287 3010 G HA3 -0.270 3.690 3.960 0.000 0.000 0.287 3010 G C -0.176 174.756 174.900 0.053 0.000 1.055 3010 G CA 0.154 45.208 45.100 -0.075 0.000 0.922 3010 G HN 0.259 nan 8.290 nan 0.000 0.503 3011 L N -0.254 120.985 121.223 0.027 0.000 2.323 3011 L HA 0.858 5.198 4.340 0.000 0.000 0.265 3011 L C 0.705 177.584 176.870 0.016 0.000 1.012 3011 L CA -0.620 54.238 54.840 0.031 0.000 0.820 3011 L CB 2.408 44.489 42.059 0.037 0.000 1.334 3011 L HN 0.344 nan 8.230 nan 0.000 0.427 3012 T N -3.429 111.133 114.554 0.013 0.000 2.912 3012 T HA 0.286 4.636 4.350 0.000 0.000 0.288 3012 T C 0.665 175.371 174.700 0.009 0.000 1.030 3012 T CA -0.862 61.243 62.100 0.009 0.000 1.020 3012 T CB 2.098 70.969 68.868 0.005 0.000 1.056 3012 T HN 0.596 nan 8.240 nan 0.000 0.480 3013 K N 1.028 121.434 120.400 0.010 0.000 2.127 3013 K HA -0.241 4.079 4.320 0.000 0.000 0.208 3013 K C 1.890 178.492 176.600 0.004 0.000 1.047 3013 K CA 1.560 57.852 56.287 0.008 0.000 0.927 3013 K CB -0.309 32.196 32.500 0.008 0.000 0.716 3013 K HN 0.700 nan 8.250 nan 0.000 0.450 3014 N N 0.962 119.663 118.700 0.002 0.000 2.223 3014 N HA -0.159 4.581 4.740 0.000 0.000 0.185 3014 N C 1.060 176.568 175.510 -0.003 0.000 1.016 3014 N CA 1.195 54.245 53.050 -0.001 0.000 0.863 3014 N CB -0.053 38.433 38.487 -0.002 0.000 0.983 3014 N HN 0.221 nan 8.380 nan 0.000 0.429 3015 D N 0.609 121.007 120.400 -0.002 0.000 2.221 3015 D HA -0.121 4.519 4.640 0.000 0.000 0.204 3015 D C 1.702 178.000 176.300 -0.003 0.000 0.982 3015 D CA 0.578 54.574 54.000 -0.006 0.000 0.857 3015 D CB 0.011 40.809 40.800 -0.003 0.000 0.934 3015 D HN 0.245 nan 8.370 nan 0.000 0.475 3016 L N 0.473 121.696 121.223 0.001 0.000 2.418 3016 L HA 0.031 4.371 4.340 0.000 0.000 0.218 3016 L C 0.729 177.598 176.870 -0.003 0.000 1.125 3016 L CA 0.523 55.363 54.840 0.001 0.000 0.835 3016 L CB -0.264 41.795 42.059 -0.000 0.000 0.953 3016 L HN -0.001 nan 8.230 nan 0.000 0.454 3017 Q N -0.348 119.450 119.800 -0.003 0.000 2.457 3017 Q HA -0.299 4.041 4.340 0.000 0.000 0.283 3017 Q C 1.162 177.158 176.000 -0.006 0.000 1.234 3017 Q CA 0.534 56.335 55.803 -0.004 0.000 0.877 3017 Q CB -2.400 26.336 28.738 -0.003 0.000 1.250 3017 Q HN 0.624 nan 8.270 nan 0.000 0.481 3018 G N -1.576 107.220 108.800 -0.007 0.000 2.176 3018 G HA2 -0.268 3.692 3.960 0.000 0.000 0.253 3018 G HA3 -0.268 3.692 3.960 0.000 0.000 0.253 3018 G C 0.345 175.234 174.900 -0.017 0.000 0.979 3018 G CA 0.262 45.355 45.100 -0.010 0.000 0.641 3018 G HN 1.236 nan 8.290 nan 0.000 0.530 3019 A N 0.361 123.169 122.820 -0.020 0.000 2.565 3019 A HA 0.558 4.878 4.320 0.000 0.000 0.237 3019 A C 1.487 179.039 177.584 -0.053 0.000 1.053 3019 A CA 1.942 53.959 52.037 -0.033 0.000 0.755 3019 A CB 0.184 19.167 19.000 -0.028 0.000 0.980 3019 A HN 1.688 nan 8.150 nan 0.000 0.506 3020 T N 0.140 114.650 114.554 -0.072 0.000 3.058 3020 T HA 0.402 4.752 4.350 0.000 0.000 0.278 3020 T C 0.086 174.684 174.700 -0.170 0.000 0.974 3020 T CA 0.078 62.116 62.100 -0.103 0.000 0.893 3020 T CB -0.458 68.368 68.868 -0.070 0.000 1.138 3020 T HN 0.578 nan 8.240 nan 0.000 0.529 3021 L N 1.574 122.701 121.223 -0.159 0.000 2.362 3021 L HA 0.889 5.229 4.340 0.000 0.000 0.271 3021 L C -1.413 175.338 176.870 -0.197 0.000 1.002 3021 L CA -1.002 53.715 54.840 -0.204 0.000 0.818 3021 L CB 1.888 43.874 42.059 -0.122 0.000 1.298 3021 L HN 0.205 nan 8.230 nan 0.000 0.420 3022 A N 5.435 128.095 122.820 -0.267 0.000 2.374 3022 A HA 0.695 5.015 4.320 0.000 0.000 0.305 3022 A C -0.979 176.581 177.584 -0.039 0.000 1.053 3022 A CA -0.560 51.396 52.037 -0.135 0.000 0.726 3022 A CB 1.072 19.990 19.000 -0.137 0.000 1.229 3022 A HN 0.668 nan 8.150 nan 0.000 0.431 3023 I N 2.261 122.838 120.570 0.012 0.000 2.395 3023 I HA 0.385 4.555 4.170 0.000 0.000 0.289 3023 I C -0.192 175.973 176.117 0.081 0.000 1.023 3023 I CA -0.530 60.794 61.300 0.041 0.000 1.350 3023 I CB 1.696 39.708 38.000 0.020 0.000 1.409 3023 I HN 0.446 nan 8.210 nan 0.000 0.507 3024 V N 5.414 125.389 119.914 0.102 0.000 2.327 3024 V HA 0.498 4.618 4.120 0.000 0.000 0.272 3024 V C -2.547 173.596 176.094 0.083 0.000 1.019 3024 V CA -1.816 60.556 62.300 0.120 0.000 0.814 3024 V CB 0.505 32.432 31.823 0.173 0.000 1.040 3024 V HN 0.470 nan 8.190 nan 0.000 0.440 3025 P HA 0.326 nan 4.420 nan 0.000 0.277 3025 P C 0.953 178.279 177.300 0.044 0.000 1.271 3025 P CA 0.307 63.431 63.100 0.040 0.000 0.795 3025 P CB 1.666 33.378 31.700 0.020 0.000 1.101 3026 G N -0.656 108.159 108.800 0.025 0.000 2.408 3026 G HA2 -0.067 3.893 3.960 0.000 0.000 0.213 3026 G HA3 -0.067 3.893 3.960 0.000 0.000 0.213 3026 G C 0.204 175.105 174.900 0.001 0.000 1.177 3026 G CA 0.496 45.606 45.100 0.016 0.000 0.802 3026 G HN 0.537 nan 8.290 nan 0.000 0.533 3027 D N 0.537 120.933 120.400 -0.007 0.000 2.313 3027 D HA 0.266 4.906 4.640 0.000 0.000 0.239 3027 D C -1.144 175.148 176.300 -0.014 0.000 1.142 3027 D CA -2.567 51.419 54.000 -0.023 0.000 0.847 3027 D CB 1.997 42.780 40.800 -0.029 0.000 1.082 3027 D HN -0.039 nan 8.370 nan 0.000 0.480 3028 P HA -0.165 nan 4.420 nan 0.000 0.217 3028 P C 0.491 177.793 177.300 0.004 0.000 1.148 3028 P CA 1.050 64.156 63.100 0.009 0.000 0.834 3028 P CB 0.407 32.102 31.700 -0.009 0.000 0.783 3029 D N -0.991 119.398 120.400 -0.018 0.000 2.347 3029 D HA -0.040 4.600 4.640 0.000 0.000 0.215 3029 D C 1.753 178.017 176.300 -0.060 0.000 0.976 3029 D CA 0.556 54.538 54.000 -0.030 0.000 0.884 3029 D CB 0.013 40.796 40.800 -0.029 0.000 0.915 3029 D HN 0.212 nan 8.370 nan 0.000 0.526 3030 R N 0.400 120.864 120.500 -0.059 0.000 2.312 3030 R HA 0.099 4.439 4.340 0.000 0.000 0.205 3030 R C 2.114 178.343 176.300 -0.119 0.000 0.904 3030 R CA 0.025 56.077 56.100 -0.080 0.000 1.052 3030 R CB -0.147 30.123 30.300 -0.051 0.000 1.014 3030 R HN 0.092 nan 8.270 nan 0.000 0.503 3031 V N 1.602 121.445 119.914 -0.118 0.000 2.261 3031 V HA -0.256 3.864 4.120 0.000 0.000 0.246 3031 V C 2.516 178.357 176.094 -0.422 0.000 1.047 3031 V CA 2.185 64.393 62.300 -0.154 0.000 1.015 3031 V CB -0.410 31.405 31.823 -0.013 0.000 0.642 3031 V HN 0.370 nan 8.190 nan 0.000 0.446 3032 E N 0.180 119.985 120.200 -0.659 0.000 2.077 3032 E HA -0.293 4.057 4.350 0.000 0.000 0.193 3032 E C 2.197 178.388 176.600 -0.683 0.000 0.989 3032 E CA 1.548 57.234 56.400 -1.191 0.000 0.800 3032 E CB -0.058 29.053 29.700 -0.983 0.000 0.746 3032 E HN 0.524 nan 8.360 nan 0.000 0.452 3033 K N 0.304 120.475 120.400 -0.381 0.000 2.057 3033 K HA -0.101 4.219 4.320 0.000 0.000 0.207 3033 K C 2.059 178.544 176.600 -0.191 0.000 1.049 3033 K CA 1.542 57.688 56.287 -0.235 0.000 0.931 3033 K CB -0.102 32.308 32.500 -0.151 0.000 0.714 3033 K HN 0.213 nan 8.250 nan 0.000 0.440 3034 I N 0.268 120.730 120.570 -0.179 0.000 2.202 3034 I HA -0.261 3.909 4.170 0.000 0.000 0.242 3034 I C 2.291 178.334 176.117 -0.125 0.000 1.091 3034 I CA 1.180 62.407 61.300 -0.121 0.000 1.368 3034 I CB -0.332 37.617 38.000 -0.084 0.000 1.058 3034 I HN 0.150 nan 8.210 nan 0.000 0.410 3035 A N 0.696 123.406 122.820 -0.184 0.000 1.972 3035 A HA -0.094 4.226 4.320 0.000 0.000 0.219 3035 A C 2.420 179.946 177.584 -0.097 0.000 1.169 3035 A CA 1.613 53.583 52.037 -0.113 0.000 0.635 3035 A CB -0.710 18.233 19.000 -0.095 0.000 0.810 3035 A HN 0.434 nan 8.150 nan 0.000 0.446 3036 A N -1.196 121.518 122.820 -0.178 0.000 2.209 3036 A HA 0.190 4.510 4.320 0.000 0.000 0.212 3036 A C 1.696 179.242 177.584 -0.064 0.000 1.158 3036 A CA 0.992 52.960 52.037 -0.116 0.000 0.742 3036 A CB -0.339 18.566 19.000 -0.159 0.000 0.790 3036 A HN 0.365 nan 8.150 nan 0.000 0.472 3037 L N -1.147 120.038 121.223 -0.064 0.000 2.418 3037 L HA 0.191 4.531 4.340 0.000 0.000 0.218 3037 L C 1.333 178.188 176.870 -0.026 0.000 1.125 3037 L CA 1.006 55.820 54.840 -0.044 0.000 0.835 3037 L CB -0.456 41.574 42.059 -0.048 0.000 0.953 3037 L HN 0.401 nan 8.230 nan 0.000 0.454 3038 M N -1.898 117.693 119.600 -0.016 0.000 2.686 3038 M HA 0.254 4.734 4.480 0.000 0.000 0.262 3038 M C -0.407 175.901 176.300 0.013 0.000 1.139 3038 M CA -0.784 54.516 55.300 -0.001 0.000 0.928 3038 M CB 0.586 33.190 32.600 0.006 0.000 1.482 3038 M HN -0.226 nan 8.290 nan 0.000 0.545 3039 D N 1.023 121.435 120.400 0.020 0.000 2.229 3039 D HA 0.194 4.834 4.640 0.000 0.000 0.249 3039 D C -0.415 175.912 176.300 0.044 0.000 1.027 3039 D CA -0.080 53.936 54.000 0.026 0.000 0.923 3039 D CB 0.941 41.751 40.800 0.017 0.000 1.174 3039 D HN 0.351 nan 8.370 nan 0.000 0.443 3040 K N 0.053 120.482 120.400 0.049 0.000 3.278 3040 K HA -0.119 4.201 4.320 0.000 0.000 0.270 3040 K C -2.384 174.274 176.600 0.097 0.000 0.955 3040 K CA 0.208 56.530 56.287 0.059 0.000 0.723 3040 K CB -1.702 30.820 32.500 0.037 0.000 1.382 3040 K HN 0.414 nan 8.250 nan 0.000 0.461 3041 P HA 0.212 nan 4.420 nan 0.000 0.276 3041 P C -0.220 177.270 177.300 0.317 0.000 1.235 3041 P CA -0.194 63.083 63.100 0.296 0.000 0.772 3041 P CB 1.070 32.960 31.700 0.317 0.000 0.871 3042 V N 3.489 123.530 119.914 0.211 0.000 2.686 3042 V HA 0.310 4.430 4.120 0.000 0.000 0.306 3042 V C 0.288 175.978 176.094 -0.674 0.000 1.065 3042 V CA -0.964 61.219 62.300 -0.196 0.000 0.894 3042 V CB 2.164 33.917 31.823 -0.115 0.000 1.004 3042 V HN 0.463 nan 8.190 nan 0.000 0.424 3043 K N 3.012 122.554 120.400 -1.429 0.000 2.322 3043 K HA 0.454 4.774 4.320 0.000 0.000 0.283 3043 K C 0.223 176.435 176.600 -0.646 0.000 1.042 3043 K CA -0.234 55.099 56.287 -1.590 0.000 0.958 3043 K CB 0.811 32.453 32.500 -1.429 0.000 0.984 3043 K HN 0.665 nan 8.250 nan 0.000 0.473 3044 L N 2.447 123.423 121.223 -0.411 0.000 2.349 3044 L HA 0.345 4.685 4.340 0.000 0.000 0.200 3044 L C 0.516 177.312 176.870 -0.123 0.000 1.064 3044 L CA 0.155 54.884 54.840 -0.185 0.000 0.821 3044 L CB 0.284 42.298 42.059 -0.075 0.000 1.027 3044 L HN 0.768 nan 8.230 nan 0.000 0.476 3045 A N -1.145 121.619 122.820 -0.093 0.000 2.601 3045 A HA 0.631 4.951 4.320 0.000 0.000 0.291 3045 A C -1.177 176.368 177.584 -0.066 0.000 1.075 3045 A CA -0.284 51.721 52.037 -0.054 0.000 0.671 3045 A CB 1.762 20.822 19.000 0.099 0.000 1.277 3045 A HN -0.141 nan 8.150 nan 0.000 0.417 3046 S N 0.537 116.092 115.700 -0.242 0.000 2.680 3046 S HA 0.601 5.071 4.470 0.000 0.000 0.262 3046 S C -1.788 172.543 174.600 -0.449 0.000 1.138 3046 S CA -0.469 57.617 58.200 -0.190 0.000 1.072 3046 S CB 0.221 63.346 63.200 -0.124 0.000 1.097 3046 S HN 0.724 nan 8.310 nan 0.000 0.468 3047 H N 3.336 122.469 119.070 0.103 0.000 2.759 3047 H HA 0.532 5.088 4.556 0.000 0.000 0.354 3047 H C 0.594 175.979 175.328 0.095 0.000 1.074 3047 H CA -0.474 55.631 56.048 0.094 0.000 1.226 3047 H CB 1.618 31.443 29.762 0.106 0.000 1.648 3047 H HN 0.746 nan 8.280 nan 0.000 0.529 3048 R N 0.496 121.063 120.500 0.112 0.000 3.750 3048 R HA -0.239 4.101 4.340 0.000 0.000 0.495 3048 R C 1.113 177.300 176.300 -0.188 0.000 0.241 3048 R CA 1.985 58.061 56.100 -0.040 0.000 1.551 3048 R CB -0.705 29.572 30.300 -0.038 0.000 0.956 3048 R HN 0.774 nan 8.270 nan 0.000 0.584 3049 E N 1.898 121.799 120.200 -0.498 0.000 2.445 3049 E HA 0.011 4.361 4.350 0.000 0.000 0.189 3049 E C -0.211 176.101 176.600 -0.480 0.000 1.069 3049 E CA 0.588 56.693 56.400 -0.492 0.000 0.871 3049 E CB 0.074 29.459 29.700 -0.525 0.000 0.991 3049 E HN 0.362 nan 8.360 nan 0.000 0.481 3050 F N 1.596 121.583 119.950 0.061 0.000 2.303 3050 F HA 0.299 4.826 4.527 -0.000 0.000 0.368 3050 F C 0.256 176.107 175.800 0.085 0.000 1.105 3050 F CA -0.731 57.317 58.000 0.079 0.000 1.153 3050 F CB 1.425 40.485 39.000 0.099 0.000 1.362 3050 F HN -0.310 nan 8.300 nan 0.000 0.511 3051 T N 1.790 116.475 114.554 0.219 0.000 2.795 3051 T HA 0.411 4.761 4.350 0.000 0.000 0.282 3051 T C -0.041 174.810 174.700 0.252 0.000 0.980 3051 T CA -0.395 61.826 62.100 0.202 0.000 1.012 3051 T CB 1.230 70.205 68.868 0.178 0.000 0.936 3051 T HN 0.379 nan 8.240 nan 0.000 0.457 3052 T N 3.692 118.388 114.554 0.235 0.000 2.840 3052 T HA 0.440 4.790 4.350 0.000 0.000 0.287 3052 T C -1.126 173.715 174.700 0.235 0.000 0.991 3052 T CA -0.567 61.668 62.100 0.224 0.000 0.964 3052 T CB 0.510 69.464 68.868 0.144 0.000 0.954 3052 T HN 0.441 nan 8.240 nan 0.000 0.438 3053 W N 2.089 123.408 121.300 0.031 0.000 2.706 3053 W HA 0.680 5.340 4.660 -0.000 0.000 0.346 3053 W C 0.303 176.830 176.519 0.014 0.000 1.071 3053 W CA -1.095 56.260 57.345 0.018 0.000 1.206 3053 W CB 1.133 30.600 29.460 0.012 0.000 1.413 3053 W HN 0.349 nan 8.180 nan 0.000 0.542 3054 R N 1.497 122.124 120.500 0.213 0.000 2.637 3054 R HA 0.865 5.205 4.340 0.000 0.000 0.291 3054 R C -0.709 175.685 176.300 0.156 0.000 0.963 3054 R CA -0.360 55.818 56.100 0.130 0.000 0.901 3054 R CB 1.551 31.883 30.300 0.052 0.000 1.160 3054 R HN 0.658 nan 8.270 nan 0.000 0.457 3055 A N 2.598 125.483 122.820 0.109 0.000 2.525 3055 A HA 0.557 4.877 4.320 0.000 0.000 0.291 3055 A C -1.469 176.145 177.584 0.050 0.000 1.268 3055 A CA -0.666 51.426 52.037 0.092 0.000 0.712 3055 A CB 1.690 20.744 19.000 0.090 0.000 1.320 3055 A HN 0.706 nan 8.150 nan 0.000 0.456 3056 E N -0.619 119.603 120.200 0.037 0.000 2.256 3056 E HA 0.529 4.879 4.350 0.000 0.000 0.268 3056 E C -2.177 174.430 176.600 0.011 0.000 0.877 3056 E CA -0.622 55.790 56.400 0.020 0.000 0.757 3056 E CB 2.257 31.968 29.700 0.018 0.000 1.183 3056 E HN 0.369 nan 8.360 nan 0.000 0.418 3057 L N 3.894 125.119 121.223 0.003 0.000 2.372 3057 L HA 0.323 4.663 4.340 0.000 0.000 0.274 3057 L C -1.136 175.731 176.870 -0.006 0.000 0.988 3057 L CA -0.166 54.672 54.840 -0.003 0.000 0.833 3057 L CB 1.201 43.255 42.059 -0.008 0.000 1.236 3057 L HN 0.523 nan 8.230 nan 0.000 0.410 3058 D N 4.479 124.875 120.400 -0.006 0.000 2.686 3058 D HA -0.186 4.454 4.640 0.000 0.000 0.235 3058 D C 1.245 177.542 176.300 -0.005 0.000 1.160 3058 D CA 1.622 55.618 54.000 -0.006 0.000 0.645 3058 D CB -1.065 39.730 40.800 -0.009 0.000 1.039 3058 D HN 1.158 nan 8.370 nan 0.000 0.423 3059 G N -1.296 107.503 108.800 -0.002 0.000 2.212 3059 G HA2 -0.364 3.596 3.960 0.000 0.000 0.266 3059 G HA3 -0.364 3.596 3.960 0.000 0.000 0.266 3059 G C 0.283 175.182 174.900 -0.002 0.000 0.978 3059 G CA 0.721 45.820 45.100 -0.001 0.000 0.632 3059 G HN 0.446 nan 8.290 nan 0.000 0.537 3060 K N 1.399 121.796 120.400 -0.004 0.000 2.138 3060 K HA 0.471 4.791 4.320 0.000 0.000 0.263 3060 K C -2.631 173.966 176.600 -0.004 0.000 0.965 3060 K CA -1.949 54.334 56.287 -0.006 0.000 0.868 3060 K CB 2.419 34.913 32.500 -0.011 0.000 1.083 3060 K HN 0.120 nan 8.250 nan 0.000 0.443 3061 P HA 0.159 nan 4.420 nan 0.000 0.275 3061 P C -0.537 176.759 177.300 -0.006 0.000 1.227 3061 P CA -0.312 62.788 63.100 0.000 0.000 0.781 3061 P CB 0.883 32.583 31.700 -0.002 0.000 0.906 3062 V N 4.312 124.228 119.914 0.004 0.000 2.841 3062 V HA 0.353 4.473 4.120 0.000 0.000 0.310 3062 V C 0.010 176.115 176.094 0.018 0.000 1.090 3062 V CA -0.784 61.514 62.300 -0.003 0.000 0.930 3062 V CB 2.525 34.346 31.823 -0.003 0.000 1.014 3062 V HN 0.403 nan 8.190 nan 0.000 0.425 3063 I N 3.766 124.339 120.570 0.006 0.000 2.392 3063 I HA 0.525 4.695 4.170 0.000 0.000 0.295 3063 I C -0.295 175.856 176.117 0.057 0.000 0.985 3063 I CA -0.493 60.831 61.300 0.040 0.000 1.221 3063 I CB 1.932 39.944 38.000 0.020 0.000 1.366 3063 I HN 0.260 nan 8.210 nan 0.000 0.467 3064 V N 5.346 125.324 119.914 0.107 0.000 2.448 3064 V HA 0.461 4.581 4.120 0.000 0.000 0.295 3064 V C -0.421 175.762 176.094 0.148 0.000 1.025 3064 V CA -0.496 61.867 62.300 0.106 0.000 0.859 3064 V CB 2.055 33.925 31.823 0.079 0.000 0.988 3064 V HN 0.896 nan 8.190 nan 0.000 0.431 3065 C N 4.869 124.253 119.300 0.139 0.000 2.642 3065 C HA 0.671 5.131 4.460 0.000 0.000 0.344 3065 C C 0.376 175.471 174.990 0.174 0.000 1.110 3065 C CA -0.410 58.712 59.018 0.174 0.000 1.298 3065 C CB 1.032 28.876 27.740 0.173 0.000 1.827 3065 C HN 1.051 nan 8.230 nan 0.000 0.467 3066 S N 3.282 119.094 115.700 0.186 0.000 2.584 3066 S HA 0.436 4.906 4.470 0.000 0.000 0.273 3066 S C 0.892 175.637 174.600 0.242 0.000 1.311 3066 S CA 0.361 58.654 58.200 0.155 0.000 1.034 3066 S CB 1.403 64.659 63.200 0.094 0.000 0.939 3066 S HN 1.036 nan 8.310 nan 0.000 0.513 3067 T N -1.161 113.497 114.554 0.173 0.000 3.014 3067 T HA 0.523 4.873 4.350 0.000 0.000 0.250 3067 T C 1.217 175.979 174.700 0.102 0.000 1.060 3067 T CA 0.293 62.530 62.100 0.227 0.000 1.040 3067 T CB -0.896 68.053 68.868 0.134 0.000 0.971 3067 T HN 1.866 nan 8.240 nan 0.000 0.497 3068 G N 1.569 110.355 108.800 -0.024 0.000 2.750 3068 G HA2 -0.130 3.830 3.960 0.000 0.000 0.228 3068 G HA3 -0.130 3.830 3.960 0.000 0.000 0.228 3068 G C -0.611 174.269 174.900 -0.035 0.000 1.367 3068 G CA -0.444 44.600 45.100 -0.093 0.000 0.871 3068 G HN 0.631 nan 8.290 nan 0.000 0.560 3069 I N 2.175 122.718 120.570 -0.046 0.000 2.395 3069 I HA 0.561 4.731 4.170 0.000 0.000 0.289 3069 I C 1.047 177.161 176.117 -0.005 0.000 1.023 3069 I CA 1.203 62.489 61.300 -0.022 0.000 1.350 3069 I CB 0.921 38.900 38.000 -0.036 0.000 1.409 3069 I HN 2.056 nan 8.210 nan 0.000 0.507 3070 G N 3.774 112.580 108.800 0.010 0.000 2.662 3070 G HA2 -0.053 3.907 3.960 0.000 0.000 0.686 3070 G HA3 -0.053 3.907 3.960 0.000 0.000 0.686 3070 G C 0.534 175.444 174.900 0.017 0.000 1.271 3070 G CA -0.482 44.626 45.100 0.014 0.000 0.816 3070 G HN 0.952 nan 8.290 nan 0.000 0.608 3071 G N 0.495 109.302 108.800 0.013 0.000 2.491 3071 G HA2 0.003 3.963 3.960 0.000 0.000 0.218 3071 G HA3 0.003 3.963 3.960 0.000 0.000 0.218 3071 G C 0.171 175.082 174.900 0.017 0.000 1.180 3071 G CA 2.234 47.340 45.100 0.010 0.000 0.774 3071 G HN 0.712 nan 8.290 nan 0.000 0.562 3072 P HA -0.163 nan 4.420 nan 0.000 0.215 3072 P C 2.494 179.825 177.300 0.051 0.000 1.163 3072 P CA 2.639 65.746 63.100 0.012 0.000 0.894 3072 P CB -0.265 31.436 31.700 0.002 0.000 0.791 3073 S N -2.209 113.538 115.700 0.078 0.000 2.387 3073 S HA -0.114 4.356 4.470 0.000 0.000 0.226 3073 S C 1.939 176.674 174.600 0.225 0.000 1.026 3073 S CA 1.732 60.052 58.200 0.199 0.000 0.972 3073 S CB -1.950 61.338 63.200 0.147 0.000 0.814 3073 S HN 0.099 nan 8.310 nan 0.000 0.477 3074 T N 3.230 117.853 114.554 0.115 0.000 2.665 3074 T HA -0.165 4.185 4.350 0.000 0.000 0.268 3074 T C 2.352 177.041 174.700 -0.019 0.000 1.035 3074 T CA 2.056 64.187 62.100 0.052 0.000 1.151 3074 T CB -0.864 68.007 68.868 0.004 0.000 0.862 3074 T HN 0.791 nan 8.240 nan 0.000 0.438 3075 S N 1.414 117.114 115.700 -0.000 0.000 2.383 3075 S HA -0.089 4.381 4.470 0.000 0.000 0.229 3075 S C 2.091 176.686 174.600 -0.008 0.000 1.030 3075 S CA 1.058 59.264 58.200 0.011 0.000 1.002 3075 S CB -0.833 62.465 63.200 0.164 0.000 0.829 3075 S HN 0.532 nan 8.310 nan 0.000 0.467 3076 I N 2.229 122.780 120.570 -0.032 0.000 2.179 3076 I HA -0.125 4.045 4.170 0.000 0.000 0.242 3076 I C 3.143 179.119 176.117 -0.235 0.000 1.088 3076 I CA 1.200 62.416 61.300 -0.141 0.000 1.357 3076 I CB -0.744 37.086 38.000 -0.284 0.000 1.051 3076 I HN 0.455 nan 8.210 nan 0.000 0.409 3077 A N 0.416 123.071 122.820 -0.276 0.000 1.877 3077 A HA -0.142 4.178 4.320 0.000 0.000 0.216 3077 A C 2.420 179.938 177.584 -0.110 0.000 1.186 3077 A CA 1.719 53.603 52.037 -0.256 0.000 0.620 3077 A CB -0.966 17.988 19.000 -0.077 0.000 0.822 3077 A HN 0.237 nan 8.150 nan 0.000 0.443 3078 V N 0.258 120.068 119.914 -0.174 0.000 2.343 3078 V HA -0.242 3.878 4.120 0.000 0.000 0.247 3078 V C 2.619 178.601 176.094 -0.187 0.000 1.051 3078 V CA 2.438 64.519 62.300 -0.364 0.000 1.036 3078 V CB -0.745 30.670 31.823 -0.681 0.000 0.654 3078 V HN 0.770 nan 8.190 nan 0.000 0.451 3079 E N 1.058 121.187 120.200 -0.118 0.000 2.038 3079 E HA -0.248 4.102 4.350 0.000 0.000 0.195 3079 E C 2.090 178.707 176.600 0.028 0.000 1.000 3079 E CA 2.086 58.473 56.400 -0.021 0.000 0.803 3079 E CB -0.339 29.384 29.700 0.038 0.000 0.750 3079 E HN 0.680 nan 8.360 nan 0.000 0.448 3080 E N -0.014 120.192 120.200 0.010 0.000 2.106 3080 E HA -0.117 4.233 4.350 0.000 0.000 0.192 3080 E C 2.341 178.977 176.600 0.059 0.000 0.984 3080 E CA 0.987 57.404 56.400 0.028 0.000 0.806 3080 E CB -0.172 29.523 29.700 -0.008 0.000 0.750 3080 E HN 0.304 nan 8.360 nan 0.000 0.458 3081 L N 0.720 122.002 121.223 0.098 0.000 2.083 3081 L HA -0.195 4.145 4.340 0.000 0.000 0.209 3081 L C 2.574 179.561 176.870 0.196 0.000 1.083 3081 L CA 1.033 55.976 54.840 0.172 0.000 0.752 3081 L CB -0.429 41.828 42.059 0.329 0.000 0.899 3081 L HN 0.147 nan 8.230 nan 0.000 0.433 3082 A N -0.771 122.200 122.820 0.252 0.000 1.930 3082 A HA -0.219 4.101 4.320 0.000 0.000 0.217 3082 A C 2.210 179.858 177.584 0.108 0.000 1.175 3082 A CA 1.262 53.429 52.037 0.217 0.000 0.627 3082 A CB -0.377 18.740 19.000 0.194 0.000 0.815 3082 A HN 0.458 nan 8.150 nan 0.000 0.443 3083 Q N -0.602 119.248 119.800 0.084 0.000 2.170 3083 Q HA -0.035 4.305 4.340 0.000 0.000 0.203 3083 Q C 1.447 177.475 176.000 0.046 0.000 0.976 3083 Q CA 1.085 56.923 55.803 0.058 0.000 0.858 3083 Q CB -0.226 28.543 28.738 0.052 0.000 0.907 3083 Q HN 0.667 nan 8.270 nan 0.000 0.433 3084 L N -1.064 120.187 121.223 0.048 0.000 2.612 3084 L HA 0.152 4.492 4.340 0.000 0.000 0.230 3084 L C 1.063 177.945 176.870 0.020 0.000 1.140 3084 L CA 0.436 55.294 54.840 0.031 0.000 0.896 3084 L CB 0.197 42.275 42.059 0.031 0.000 1.065 3084 L HN 0.395 nan 8.230 nan 0.000 0.447 3085 G N -0.244 108.571 108.800 0.025 0.000 2.184 3085 G HA2 -0.199 3.761 3.960 0.000 0.000 0.206 3085 G HA3 -0.199 3.761 3.960 0.000 0.000 0.206 3085 G C 0.269 175.154 174.900 -0.026 0.000 0.995 3085 G CA -0.651 44.452 45.100 0.006 0.000 0.651 3085 G HN 0.086 nan 8.290 nan 0.000 0.511 3086 I N 0.943 121.484 120.570 -0.047 0.000 2.648 3086 I HA 0.276 4.446 4.170 0.000 0.000 0.284 3086 I C 1.356 177.366 176.117 -0.177 0.000 1.153 3086 I CA 0.420 61.599 61.300 -0.200 0.000 1.426 3086 I CB 0.881 38.665 38.000 -0.361 0.000 1.381 3086 I HN 0.112 nan 8.210 nan 0.000 0.571 3087 R N 2.809 123.165 120.500 -0.240 0.000 2.517 3087 R HA 0.194 4.534 4.340 0.000 0.000 0.265 3087 R C -0.264 175.968 176.300 -0.114 0.000 0.921 3087 R CA 0.184 56.234 56.100 -0.084 0.000 1.054 3087 R CB 0.658 30.938 30.300 -0.032 0.000 1.340 3087 R HN 0.546 nan 8.270 nan 0.000 0.551 3088 T N 1.211 115.560 114.554 -0.342 0.000 2.879 3088 T HA 0.570 4.920 4.350 0.000 0.000 0.290 3088 T C -1.049 173.375 174.700 -0.460 0.000 0.993 3088 T CA -0.288 61.681 62.100 -0.218 0.000 0.975 3088 T CB 1.268 70.060 68.868 -0.126 0.000 0.981 3088 T HN -0.154 nan 8.240 nan 0.000 0.439 3089 F N 2.824 122.772 119.950 -0.005 0.000 2.477 3089 F HA 0.548 5.075 4.527 0.000 0.000 0.335 3089 F C -0.195 175.603 175.800 -0.004 0.000 1.130 3089 F CA -1.049 56.948 58.000 -0.005 0.000 0.948 3089 F CB 1.232 40.225 39.000 -0.012 0.000 1.154 3089 F HN 0.216 nan 8.300 nan 0.000 0.439 3090 L N 4.108 125.406 121.223 0.125 0.000 2.276 3090 L HA 0.539 4.879 4.340 0.000 0.000 0.286 3090 L C -0.083 176.840 176.870 0.087 0.000 1.024 3090 L CA -0.900 53.988 54.840 0.081 0.000 0.826 3090 L CB 1.396 43.474 42.059 0.031 0.000 1.211 3090 L HN 0.474 nan 8.230 nan 0.000 0.422 3091 R N 3.563 124.109 120.500 0.077 0.000 2.267 3091 R HA 0.453 4.793 4.340 0.000 0.000 0.319 3091 R C -0.957 175.367 176.300 0.040 0.000 1.067 3091 R CA -0.198 55.938 56.100 0.060 0.000 0.936 3091 R CB 0.686 31.014 30.300 0.047 0.000 1.006 3091 R HN 0.534 nan 8.270 nan 0.000 0.452 3092 I N 3.845 124.437 120.570 0.036 0.000 2.378 3092 I HA 0.745 4.915 4.170 0.000 0.000 0.291 3092 I C -0.424 175.707 176.117 0.024 0.000 0.992 3092 I CA -0.014 61.301 61.300 0.025 0.000 1.154 3092 I CB 1.783 39.793 38.000 0.017 0.000 1.315 3092 I HN 0.724 nan 8.210 nan 0.000 0.448 3093 G N 4.059 112.873 108.800 0.023 0.000 2.798 3093 G HA2 0.691 4.651 3.960 0.000 0.000 0.286 3093 G HA3 0.691 4.651 3.960 0.000 0.000 0.286 3093 G C -1.153 173.760 174.900 0.022 0.000 1.389 3093 G CA -0.362 44.751 45.100 0.022 0.000 0.894 3093 G HN 0.668 nan 8.290 nan 0.000 0.488 3094 T N -2.657 111.910 114.554 0.022 0.000 2.918 3094 T HA 0.775 5.125 4.350 0.000 0.000 0.286 3094 T C -0.232 174.486 174.700 0.031 0.000 1.026 3094 T CA -0.564 61.550 62.100 0.023 0.000 1.031 3094 T CB 2.079 70.958 68.868 0.019 0.000 1.046 3094 T HN 0.948 nan 8.240 nan 0.000 0.479 3095 T N -0.543 114.027 114.554 0.028 0.000 2.762 3095 T HA 0.682 5.032 4.350 0.000 0.000 0.301 3095 T C -0.992 173.722 174.700 0.023 0.000 1.299 3095 T CA -0.398 61.721 62.100 0.032 0.000 1.005 3095 T CB 1.352 70.234 68.868 0.023 0.000 1.377 3095 T HN 1.195 nan 8.240 nan 0.000 0.504 3096 G N 1.133 109.948 108.800 0.024 0.000 2.502 3096 G HA2 0.676 4.636 3.960 0.000 0.000 0.311 3096 G HA3 0.676 4.636 3.960 0.000 0.000 0.311 3096 G C -0.081 174.817 174.900 -0.004 0.000 1.270 3096 G CA -0.105 45.001 45.100 0.010 0.000 0.948 3096 G HN 0.962 nan 8.290 nan 0.000 0.487 3097 A N 2.120 124.917 122.820 -0.038 0.000 2.386 3097 A HA 0.552 4.872 4.320 0.000 0.000 0.248 3097 A C 1.144 178.684 177.584 -0.072 0.000 1.082 3097 A CA -0.270 51.717 52.037 -0.084 0.000 0.789 3097 A CB 0.234 19.151 19.000 -0.138 0.000 1.025 3097 A HN 1.327 nan 8.150 nan 0.000 0.490 3098 I N -2.517 117.992 120.570 -0.102 0.000 4.154 3098 I HA 0.243 4.413 4.170 0.000 0.000 0.334 3098 I C -0.195 175.874 176.117 -0.081 0.000 1.371 3098 I CA -0.310 60.949 61.300 -0.067 0.000 1.110 3098 I CB 0.178 38.133 38.000 -0.076 0.000 1.085 3098 I HN 0.331 nan 8.210 nan 0.000 0.398 3099 Q N 2.789 122.496 119.800 -0.155 0.000 2.256 3099 Q HA 0.381 4.721 4.340 0.000 0.000 0.257 3099 Q C -1.819 174.057 176.000 -0.206 0.000 0.936 3099 Q CA -2.026 53.669 55.803 -0.179 0.000 0.903 3099 Q CB 1.939 30.476 28.738 -0.334 0.000 1.263 3099 Q HN 0.043 nan 8.270 nan 0.000 0.440 3100 P HA -0.157 nan 4.420 nan 0.000 0.221 3100 P C 0.851 178.125 177.300 -0.043 0.000 1.150 3100 P CA 1.422 64.498 63.100 -0.040 0.000 0.800 3100 P CB 0.087 31.800 31.700 0.022 0.000 0.787 3101 H N -0.914 118.121 119.070 -0.060 0.000 2.547 3101 H HA 0.159 4.715 4.556 0.000 0.000 0.272 3101 H C 0.684 175.961 175.328 -0.084 0.000 0.989 3101 H CA -0.106 55.913 56.048 -0.049 0.000 1.214 3101 H CB -0.734 29.010 29.762 -0.030 0.000 1.389 3101 H HN 0.131 nan 8.280 nan 0.000 0.577 3102 I N 3.001 123.228 120.570 -0.571 0.000 2.352 3102 I HA 0.063 4.233 4.170 0.000 0.000 0.290 3102 I C -0.302 175.717 176.117 -0.164 0.000 1.036 3102 I CA -0.195 60.828 61.300 -0.461 0.000 1.336 3102 I CB 0.695 38.316 38.000 -0.632 0.000 1.407 3102 I HN 0.150 nan 8.210 nan 0.000 0.497 3103 N N 4.354 123.034 118.700 -0.033 0.000 2.489 3103 N HA 0.351 5.091 4.740 0.000 0.000 0.284 3103 N C -0.742 174.758 175.510 -0.016 0.000 1.158 3103 N CA -0.814 52.227 53.050 -0.015 0.000 0.965 3103 N CB 1.612 40.106 38.487 0.012 0.000 1.195 3103 N HN 0.222 nan 8.380 nan 0.000 0.506 3104 V N 1.358 121.260 119.914 -0.021 0.000 2.557 3104 V HA 0.170 4.290 4.120 0.000 0.000 0.301 3104 V C 1.370 177.445 176.094 -0.032 0.000 1.026 3104 V CA 1.705 63.992 62.300 -0.022 0.000 1.137 3104 V CB -0.073 31.739 31.823 -0.018 0.000 0.917 3104 V HN 1.085 nan 8.190 nan 0.000 0.484 3105 G N 3.947 112.720 108.800 -0.044 0.000 2.238 3105 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 3105 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 3105 G C -0.050 174.789 174.900 -0.101 0.000 0.996 3105 G CA -0.030 45.015 45.100 -0.093 0.000 0.632 3105 G HN 0.658 nan 8.290 nan 0.000 0.503 3106 D N -0.035 120.350 120.400 -0.025 0.000 2.371 3106 D HA 0.552 5.192 4.640 0.000 0.000 0.242 3106 D C 0.372 176.695 176.300 0.037 0.000 1.218 3106 D CA 0.068 54.084 54.000 0.027 0.000 0.945 3106 D CB 1.688 42.580 40.800 0.154 0.000 1.137 3106 D HN 0.216 nan 8.370 nan 0.000 0.464 3107 V N 1.293 121.243 119.914 0.060 0.000 2.604 3107 V HA 0.399 4.519 4.120 0.000 0.000 0.305 3107 V C -0.350 175.793 176.094 0.083 0.000 1.043 3107 V CA -0.738 61.600 62.300 0.064 0.000 0.888 3107 V CB 1.565 33.433 31.823 0.074 0.000 0.995 3107 V HN 0.276 nan 8.190 nan 0.000 0.429 3108 L N 5.030 126.295 121.223 0.069 0.000 2.333 3108 L HA 0.670 5.010 4.340 0.000 0.000 0.280 3108 L C -0.752 176.144 176.870 0.043 0.000 1.004 3108 L CA -0.839 54.044 54.840 0.071 0.000 0.820 3108 L CB 1.972 44.062 42.059 0.051 0.000 1.247 3108 L HN 0.305 nan 8.230 nan 0.000 0.416 3109 V N 1.686 121.625 119.914 0.041 0.000 2.398 3109 V HA 0.352 4.472 4.120 0.000 0.000 0.286 3109 V C 0.219 176.327 176.094 0.022 0.000 1.026 3109 V CA -0.353 61.961 62.300 0.022 0.000 0.868 3109 V CB 1.844 33.672 31.823 0.009 0.000 0.982 3109 V HN 0.735 nan 8.190 nan 0.000 0.443 3110 T N 3.241 117.804 114.554 0.015 0.000 2.744 3110 T HA 0.225 4.575 4.350 0.000 0.000 0.291 3110 T C 1.257 175.966 174.700 0.015 0.000 0.957 3110 T CA 0.102 62.208 62.100 0.011 0.000 1.002 3110 T CB 1.243 70.114 68.868 0.004 0.000 0.919 3110 T HN 0.970 nan 8.240 nan 0.000 0.468 3111 T N 0.810 115.375 114.554 0.019 0.000 2.942 3111 T HA 0.475 4.825 4.350 0.000 0.000 0.265 3111 T C 0.735 175.450 174.700 0.025 0.000 1.062 3111 T CA 0.303 62.420 62.100 0.029 0.000 1.139 3111 T CB 0.150 69.041 68.868 0.037 0.000 0.883 3111 T HN 0.765 nan 8.240 nan 0.000 0.468 3112 A N -0.130 122.696 122.820 0.009 0.000 2.567 3112 A HA 0.648 4.968 4.320 0.000 0.000 0.291 3112 A C -1.161 176.411 177.584 -0.020 0.000 1.048 3112 A CA -0.870 51.169 52.037 0.003 0.000 0.661 3112 A CB 0.967 19.968 19.000 0.003 0.000 1.288 3112 A HN 0.193 nan 8.150 nan 0.000 0.424 3113 S N -0.191 115.495 115.700 -0.022 0.000 2.513 3113 S HA 0.591 5.061 4.470 0.000 0.000 0.299 3113 S C -0.357 174.196 174.600 -0.078 0.000 1.087 3113 S CA -0.576 57.590 58.200 -0.057 0.000 1.012 3113 S CB 1.679 64.857 63.200 -0.037 0.000 1.044 3113 S HN 1.024 nan 8.310 nan 0.000 0.485 3114 V N 3.351 123.163 119.914 -0.171 0.000 2.529 3114 V HA 0.154 4.274 4.120 0.000 0.000 0.292 3114 V C 0.580 176.588 176.094 -0.142 0.000 1.028 3114 V CA 0.080 62.235 62.300 -0.242 0.000 1.074 3114 V CB -0.310 31.147 31.823 -0.610 0.000 0.958 3114 V HN 0.700 nan 8.190 nan 0.000 0.481 3115 R N 5.341 125.814 120.500 -0.044 0.000 2.593 3115 R HA 0.363 4.703 4.340 0.000 0.000 0.282 3115 R C 0.008 176.355 176.300 0.080 0.000 1.300 3115 R CA -0.178 55.940 56.100 0.031 0.000 1.221 3115 R CB 0.177 30.519 30.300 0.071 0.000 1.157 3115 R HN 0.678 nan 8.270 nan 0.000 0.555 3116 L N 2.359 123.636 121.223 0.090 0.000 2.848 3116 L HA 0.146 4.486 4.340 0.000 0.000 0.240 3116 L C 0.184 177.163 176.870 0.182 0.000 1.232 3116 L CA -0.220 54.745 54.840 0.209 0.000 1.031 3116 L CB -0.593 41.631 42.059 0.276 0.000 1.338 3116 L HN 0.537 nan 8.230 nan 0.000 0.509 3117 D N -1.383 119.090 120.400 0.123 0.000 2.525 3117 D HA 0.309 4.949 4.640 0.000 0.000 0.249 3117 D C 0.768 177.119 176.300 0.085 0.000 1.072 3117 D CA -0.360 53.693 54.000 0.089 0.000 1.067 3117 D CB 1.862 42.695 40.800 0.056 0.000 1.282 3117 D HN -0.075 nan 8.370 nan 0.000 0.587 3118 G N -1.170 107.656 108.800 0.043 0.000 2.724 3118 G HA2 0.231 4.191 3.960 0.000 0.000 0.205 3118 G HA3 0.231 4.191 3.960 0.000 0.000 0.205 3118 G C 1.288 176.145 174.900 -0.072 0.000 1.112 3118 G CA 0.592 45.705 45.100 0.022 0.000 0.793 3118 G HN 0.609 nan 8.290 nan 0.000 0.526 3119 A N 1.772 124.519 122.820 -0.121 0.000 1.969 3119 A HA 0.002 4.322 4.320 0.000 0.000 0.218 3119 A C 2.681 180.309 177.584 0.074 0.000 1.169 3119 A CA 2.366 54.280 52.037 -0.204 0.000 0.635 3119 A CB -0.682 18.282 19.000 -0.061 0.000 0.810 3119 A HN 0.699 nan 8.150 nan 0.000 0.445 3120 S N 0.373 116.157 115.700 0.140 0.000 2.383 3120 S HA -0.146 4.324 4.470 0.000 0.000 0.229 3120 S C 1.736 176.471 174.600 0.224 0.000 1.030 3120 S CA 1.541 59.876 58.200 0.225 0.000 1.002 3120 S CB -0.817 62.463 63.200 0.133 0.000 0.829 3120 S HN 0.444 nan 8.310 nan 0.000 0.467 3121 L N 0.866 122.194 121.223 0.175 0.000 2.353 3121 L HA -0.039 4.301 4.340 0.000 0.000 0.220 3121 L C 2.325 179.283 176.870 0.147 0.000 1.133 3121 L CA 1.183 56.120 54.840 0.162 0.000 0.798 3121 L CB -0.739 41.421 42.059 0.169 0.000 0.922 3121 L HN 0.510 nan 8.230 nan 0.000 0.445 3122 H N -1.987 117.000 119.070 -0.139 0.000 2.547 3122 H HA 0.023 4.579 4.556 0.000 0.000 0.266 3122 H C 1.208 176.124 175.328 -0.686 0.000 0.988 3122 H CA 0.381 56.193 56.048 -0.393 0.000 1.147 3122 H CB 0.429 29.896 29.762 -0.492 0.000 1.365 3122 H HN 0.329 nan 8.280 nan 0.000 0.589 3123 F N -0.226 119.740 119.950 0.028 0.000 2.619 3123 F HA 0.425 4.952 4.527 0.000 0.000 0.281 3123 F C 0.840 176.540 175.800 -0.167 0.000 1.065 3123 F CA 0.033 57.988 58.000 -0.075 0.000 1.304 3123 F CB 0.934 39.874 39.000 -0.100 0.000 1.059 3123 F HN -0.051 nan 8.300 nan 0.000 0.648 3124 A N 0.399 123.218 122.820 -0.001 0.000 2.574 3124 A HA 0.646 4.966 4.320 0.000 0.000 0.297 3124 A C -2.775 174.812 177.584 0.005 0.000 1.062 3124 A CA -1.429 50.529 52.037 -0.132 0.000 0.686 3124 A CB 0.661 19.355 19.000 -0.511 0.000 1.285 3124 A HN -0.170 nan 8.150 nan 0.000 0.403 3125 P HA 0.101 nan 4.420 nan 0.000 0.271 3125 P C 0.933 178.311 177.300 0.130 0.000 1.233 3125 P CA -0.325 62.822 63.100 0.077 0.000 0.789 3125 P CB 0.622 32.366 31.700 0.073 0.000 0.951 3126 L N 1.649 122.939 121.223 0.111 0.000 2.081 3126 L HA -0.212 4.128 4.340 0.000 0.000 0.212 3126 L C 2.261 179.214 176.870 0.140 0.000 1.080 3126 L CA 1.952 56.865 54.840 0.121 0.000 0.754 3126 L CB -1.368 40.748 42.059 0.095 0.000 0.893 3126 L HN 0.485 nan 8.230 nan 0.000 0.433 3127 E N -1.043 119.236 120.200 0.132 0.000 2.333 3127 E HA -0.262 4.088 4.350 0.000 0.000 0.198 3127 E C 0.800 177.489 176.600 0.148 0.000 1.007 3127 E CA 0.225 56.695 56.400 0.117 0.000 0.845 3127 E CB -0.806 28.949 29.700 0.092 0.000 0.766 3127 E HN 0.461 nan 8.360 nan 0.000 0.507 3128 F N 4.019 123.993 119.950 0.041 0.000 2.427 3128 F HA 0.249 4.776 4.527 0.000 0.000 0.352 3128 F C -2.038 173.784 175.800 0.036 0.000 1.100 3128 F CA -2.690 55.334 58.000 0.040 0.000 1.191 3128 F CB 0.839 39.868 39.000 0.049 0.000 1.128 3128 F HN -0.180 nan 8.300 nan 0.000 0.533 3129 P HA 0.122 nan 4.420 nan 0.000 0.276 3129 P C -1.184 176.178 177.300 0.103 0.000 1.235 3129 P CA -0.359 62.697 63.100 -0.073 0.000 0.772 3129 P CB 1.298 32.876 31.700 -0.203 0.000 0.871 3130 A N 4.085 126.981 122.820 0.126 0.000 3.037 3130 A HA 0.259 4.579 4.320 0.000 0.000 0.272 3130 A C 0.275 177.901 177.584 0.071 0.000 1.723 3130 A CA -0.317 51.798 52.037 0.130 0.000 1.413 3130 A CB -0.935 18.115 19.000 0.083 0.000 1.112 3130 A HN 0.473 nan 8.150 nan 0.000 0.606 3131 V N 1.799 121.756 119.914 0.072 0.000 2.532 3131 V HA 0.710 4.830 4.120 0.000 0.000 0.295 3131 V C 0.643 176.775 176.094 0.063 0.000 1.041 3131 V CA -0.203 62.121 62.300 0.041 0.000 0.926 3131 V CB 1.428 33.252 31.823 0.001 0.000 0.992 3131 V HN 0.913 nan 8.190 nan 0.000 0.457 3132 A N 4.803 127.657 122.820 0.055 0.000 2.332 3132 A HA 0.337 4.657 4.320 0.000 0.000 0.258 3132 A C 0.226 177.859 177.584 0.083 0.000 1.087 3132 A CA -0.309 51.764 52.037 0.060 0.000 0.802 3132 A CB 0.232 19.258 19.000 0.044 0.000 1.042 3132 A HN 0.969 nan 8.150 nan 0.000 0.489 3133 D N 0.565 121.015 120.400 0.084 0.000 2.389 3133 D HA 0.019 4.659 4.640 0.000 0.000 0.247 3133 D C 0.561 176.934 176.300 0.121 0.000 1.128 3133 D CA -0.193 53.872 54.000 0.108 0.000 0.884 3133 D CB 0.499 41.355 40.800 0.093 0.000 1.194 3133 D HN 0.449 nan 8.370 nan 0.000 0.441 3134 F N 3.639 123.599 119.950 0.018 0.000 2.186 3134 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 3134 F C 1.998 177.805 175.800 0.012 0.000 1.090 3134 F CA 1.217 59.224 58.000 0.012 0.000 1.307 3134 F CB 0.226 39.231 39.000 0.008 0.000 1.019 3134 F HN 0.504 nan 8.300 nan 0.000 0.489 3135 E N -0.470 119.729 120.200 -0.001 0.000 2.110 3135 E HA -0.222 4.128 4.350 0.000 0.000 0.193 3135 E C 2.331 178.850 176.600 -0.135 0.000 0.988 3135 E CA 1.478 57.818 56.400 -0.101 0.000 0.804 3135 E CB -0.436 29.277 29.700 0.022 0.000 0.745 3135 E HN 0.457 nan 8.360 nan 0.000 0.458 3136 C N 0.316 119.574 119.300 -0.070 0.000 2.453 3136 C HA -0.086 4.374 4.460 0.000 0.000 0.277 3136 C C 2.867 177.803 174.990 -0.091 0.000 1.262 3136 C CA 1.018 60.003 59.018 -0.054 0.000 1.718 3136 C CB -0.898 26.840 27.740 -0.003 0.000 2.031 3136 C HN 0.497 nan 8.230 nan 0.000 0.480 3137 T N 0.645 115.130 114.554 -0.115 0.000 2.720 3137 T HA -0.173 4.177 4.350 0.000 0.000 0.268 3137 T C 1.810 176.391 174.700 -0.198 0.000 1.037 3137 T CA 2.196 64.219 62.100 -0.127 0.000 1.144 3137 T CB -0.543 68.264 68.868 -0.101 0.000 0.864 3137 T HN 0.584 nan 8.240 nan 0.000 0.444 3138 T N 1.973 116.312 114.554 -0.358 0.000 2.652 3138 T HA -0.080 4.270 4.350 0.000 0.000 0.267 3138 T C 2.395 176.983 174.700 -0.188 0.000 1.039 3138 T CA 1.319 63.208 62.100 -0.352 0.000 1.153 3138 T CB -0.634 67.908 68.868 -0.543 0.000 0.863 3138 T HN 0.444 nan 8.240 nan 0.000 0.428 3139 A N 1.024 123.752 122.820 -0.154 0.000 1.908 3139 A HA -0.039 4.281 4.320 0.000 0.000 0.218 3139 A C 2.329 179.869 177.584 -0.073 0.000 1.181 3139 A CA 1.366 53.346 52.037 -0.094 0.000 0.627 3139 A CB -0.902 18.055 19.000 -0.072 0.000 0.818 3139 A HN 0.480 nan 8.150 nan 0.000 0.445 3140 L N -0.774 120.407 121.223 -0.071 0.000 2.017 3140 L HA -0.163 4.177 4.340 0.000 0.000 0.208 3140 L C 2.556 179.398 176.870 -0.046 0.000 1.073 3140 L CA 1.193 56.004 54.840 -0.048 0.000 0.745 3140 L CB -0.581 41.457 42.059 -0.036 0.000 0.894 3140 L HN 0.245 nan 8.230 nan 0.000 0.432 3141 V N -0.229 119.649 119.914 -0.060 0.000 2.392 3141 V HA -0.297 3.823 4.120 0.000 0.000 0.249 3141 V C 2.360 178.426 176.094 -0.047 0.000 1.059 3141 V CA 1.865 64.135 62.300 -0.050 0.000 1.051 3141 V CB -0.417 31.371 31.823 -0.059 0.000 0.658 3141 V HN 0.453 nan 8.190 nan 0.000 0.455 3142 E N -0.331 119.835 120.200 -0.058 0.000 2.107 3142 E HA -0.089 4.261 4.350 0.000 0.000 0.191 3142 E C 2.334 178.910 176.600 -0.041 0.000 0.982 3142 E CA 1.017 57.388 56.400 -0.048 0.000 0.809 3142 E CB -0.271 29.397 29.700 -0.054 0.000 0.756 3142 E HN 0.598 nan 8.360 nan 0.000 0.459 3143 A N 1.638 124.432 122.820 -0.043 0.000 1.865 3143 A HA -0.194 4.126 4.320 0.000 0.000 0.217 3143 A C 2.415 179.975 177.584 -0.040 0.000 1.191 3143 A CA 1.861 53.873 52.037 -0.042 0.000 0.623 3143 A CB -0.871 18.104 19.000 -0.042 0.000 0.826 3143 A HN 0.311 nan 8.150 nan 0.000 0.444 3144 A N -0.465 122.336 122.820 -0.031 0.000 1.873 3144 A HA -0.256 4.064 4.320 0.000 0.000 0.218 3144 A C 2.183 179.757 177.584 -0.017 0.000 1.193 3144 A CA 2.150 54.177 52.037 -0.018 0.000 0.629 3144 A CB -0.578 18.417 19.000 -0.008 0.000 0.826 3144 A HN 0.463 nan 8.150 nan 0.000 0.447 3145 K N -0.201 120.186 120.400 -0.023 0.000 2.152 3145 K HA -0.152 4.168 4.320 0.000 0.000 0.206 3145 K C 2.394 178.982 176.600 -0.020 0.000 1.048 3145 K CA 1.677 57.952 56.287 -0.020 0.000 0.933 3145 K CB -0.163 32.323 32.500 -0.023 0.000 0.721 3145 K HN 0.646 nan 8.250 nan 0.000 0.447 3146 S N 0.675 116.358 115.700 -0.028 0.000 2.446 3146 S HA -0.091 4.379 4.470 0.000 0.000 0.225 3146 S C 1.940 176.518 174.600 -0.037 0.000 1.016 3146 S CA 0.753 58.935 58.200 -0.030 0.000 0.943 3146 S CB -0.256 62.925 63.200 -0.032 0.000 0.786 3146 S HN 0.393 nan 8.310 nan 0.000 0.508 3147 I N -1.567 118.972 120.570 -0.052 0.000 3.228 3147 I HA 0.532 4.702 4.170 0.000 0.000 0.279 3147 I C 1.570 177.658 176.117 -0.048 0.000 1.221 3147 I CA 0.922 62.174 61.300 -0.080 0.000 1.458 3147 I CB -0.038 37.869 38.000 -0.154 0.000 1.105 3147 I HN 0.393 nan 8.210 nan 0.000 0.445 3148 G N 0.775 109.571 108.800 -0.007 0.000 2.192 3148 G HA2 -0.088 3.872 3.960 0.000 0.000 0.193 3148 G HA3 -0.088 3.872 3.960 0.000 0.000 0.193 3148 G C 0.509 175.465 174.900 0.093 0.000 0.999 3148 G CA -0.180 44.941 45.100 0.034 0.000 0.659 3148 G HN 0.896 nan 8.290 nan 0.000 0.503 3149 A N 0.802 123.723 122.820 0.168 0.000 2.531 3149 A HA 0.574 4.894 4.320 0.000 0.000 0.236 3149 A C 1.118 178.730 177.584 0.047 0.000 1.062 3149 A CA 1.407 53.576 52.037 0.220 0.000 0.760 3149 A CB 0.133 19.305 19.000 0.287 0.000 0.995 3149 A HN 1.876 nan 8.150 nan 0.000 0.501 3150 T N 1.167 115.715 114.554 -0.010 0.000 2.752 3150 T HA 0.491 4.841 4.350 0.000 0.000 0.295 3150 T C 0.076 174.684 174.700 -0.154 0.000 0.923 3150 T CA 0.027 62.078 62.100 -0.082 0.000 1.112 3150 T CB -0.227 68.597 68.868 -0.072 0.000 0.884 3150 T HN 0.576 nan 8.240 nan 0.000 0.525 3151 T N 4.404 118.822 114.554 -0.227 0.000 2.885 3151 T HA 0.468 4.818 4.350 0.000 0.000 0.285 3151 T C -0.928 173.537 174.700 -0.393 0.000 1.019 3151 T CA -0.646 61.334 62.100 -0.200 0.000 1.010 3151 T CB 0.952 69.771 68.868 -0.081 0.000 1.022 3151 T HN 0.789 nan 8.240 nan 0.000 0.466 3152 H N -0.089 118.997 119.070 0.027 0.000 2.529 3152 H HA 0.640 5.196 4.556 0.000 0.000 0.348 3152 H C -0.853 174.490 175.328 0.025 0.000 1.079 3152 H CA -0.685 55.386 56.048 0.039 0.000 1.198 3152 H CB 1.413 31.200 29.762 0.042 0.000 1.521 3152 H HN 0.279 nan 8.280 nan 0.000 0.514 3153 V N 3.044 123.037 119.914 0.133 0.000 2.448 3153 V HA 0.823 4.943 4.120 0.000 0.000 0.295 3153 V C 0.475 176.616 176.094 0.078 0.000 1.025 3153 V CA 0.057 62.403 62.300 0.076 0.000 0.859 3153 V CB 1.160 33.010 31.823 0.044 0.000 0.988 3153 V HN 1.083 nan 8.190 nan 0.000 0.431 3154 G N 3.294 112.127 108.800 0.055 0.000 2.392 3154 G HA2 0.391 4.351 3.960 0.000 0.000 0.260 3154 G HA3 0.391 4.351 3.960 0.000 0.000 0.260 3154 G C -1.475 173.433 174.900 0.013 0.000 1.226 3154 G CA -0.398 44.725 45.100 0.040 0.000 0.913 3154 G HN 0.496 nan 8.290 nan 0.000 0.483 3155 V N 0.860 120.772 119.914 -0.004 0.000 2.509 3155 V HA 0.638 4.758 4.120 0.000 0.000 0.284 3155 V C 0.260 176.309 176.094 -0.074 0.000 1.047 3155 V CA -0.122 62.155 62.300 -0.037 0.000 0.952 3155 V CB 1.356 33.154 31.823 -0.042 0.000 0.988 3155 V HN 0.733 nan 8.190 nan 0.000 0.469 3156 T N 3.823 118.321 114.554 -0.093 0.000 2.823 3156 T HA 0.624 4.974 4.350 0.000 0.000 0.279 3156 T C -0.004 174.580 174.700 -0.193 0.000 0.998 3156 T CA -0.250 61.776 62.100 -0.124 0.000 0.994 3156 T CB 1.527 70.354 68.868 -0.068 0.000 0.960 3156 T HN 0.901 nan 8.240 nan 0.000 0.448 3157 A N 2.598 125.245 122.820 -0.288 0.000 2.302 3157 A HA 0.585 4.905 4.320 0.000 0.000 0.295 3157 A C 0.415 177.948 177.584 -0.085 0.000 1.235 3157 A CA -0.383 51.443 52.037 -0.351 0.000 0.876 3157 A CB 0.296 18.892 19.000 -0.674 0.000 1.133 3157 A HN 0.628 nan 8.150 nan 0.000 0.533 3158 S N 1.934 117.598 115.700 -0.062 0.000 2.448 3158 S HA 0.534 5.004 4.470 0.000 0.000 0.320 3158 S C -0.027 174.600 174.600 0.044 0.000 1.071 3158 S CA -0.298 57.908 58.200 0.011 0.000 1.113 3158 S CB 0.369 63.567 63.200 -0.004 0.000 0.972 3158 S HN 1.026 nan 8.310 nan 0.000 0.465 3159 S N 3.375 119.107 115.700 0.053 0.000 2.503 3159 S HA 0.380 4.850 4.470 0.000 0.000 0.301 3159 S C 0.368 174.969 174.600 0.001 0.000 1.087 3159 S CA -0.638 57.577 58.200 0.024 0.000 1.042 3159 S CB 1.334 64.494 63.200 -0.067 0.000 1.043 3159 S HN 0.663 nan 8.310 nan 0.000 0.489 3160 D N 2.019 122.428 120.400 0.014 0.000 2.312 3160 D HA 0.081 4.721 4.640 0.000 0.000 0.211 3160 D C 0.888 177.188 176.300 0.001 0.000 0.964 3160 D CA 1.077 55.087 54.000 0.017 0.000 0.877 3160 D CB 0.133 40.958 40.800 0.040 0.000 0.924 3160 D HN 0.741 nan 8.370 nan 0.000 0.515 3161 T N -3.538 110.986 114.554 -0.050 0.000 2.912 3161 T HA 0.299 4.649 4.350 0.000 0.000 0.288 3161 T C 0.539 175.202 174.700 -0.060 0.000 1.030 3161 T CA -0.921 61.163 62.100 -0.027 0.000 1.020 3161 T CB 1.419 70.258 68.868 -0.049 0.000 1.056 3161 T HN -0.078 nan 8.240 nan 0.000 0.480 3162 F N 0.278 120.135 119.950 -0.154 0.000 2.473 3162 F HA 0.223 4.750 4.527 -0.000 0.000 0.294 3162 F C 0.842 176.352 175.800 -0.484 0.000 1.103 3162 F CA 0.496 58.303 58.000 -0.322 0.000 1.442 3162 F CB -0.035 38.755 39.000 -0.349 0.000 1.097 3162 F HN 0.669 nan 8.300 nan 0.000 0.547 3163 Y N 0.883 121.128 120.300 -0.092 0.000 2.414 3163 Y HA 0.172 4.722 4.550 0.000 0.000 0.248 3163 Y C -0.450 175.259 175.900 -0.320 0.000 1.054 3163 Y CA 0.424 58.416 58.100 -0.181 0.000 1.156 3163 Y CB -1.935 36.512 38.460 -0.022 0.000 1.051 3163 Y HN -0.230 nan 8.280 nan 0.000 0.485 3164 P HA -0.093 nan 4.420 nan 0.000 0.217 3164 P C 1.421 178.415 177.300 -0.512 0.000 1.150 3164 P CA 2.202 65.141 63.100 -0.269 0.000 0.832 3164 P CB -0.237 31.364 31.700 -0.166 0.000 0.787 3165 G N -0.295 108.102 108.800 -0.672 0.000 2.598 3165 G HA2 -0.171 3.789 3.960 0.000 0.000 0.215 3165 G HA3 -0.171 3.789 3.960 0.000 0.000 0.215 3165 G C 1.354 175.815 174.900 -0.732 0.000 1.131 3165 G CA 0.196 44.639 45.100 -1.095 0.000 0.785 3165 G HN 0.360 nan 8.290 nan 0.000 0.539 3166 Q N -0.656 118.694 119.800 -0.751 0.000 2.198 3166 Q HA 0.200 4.540 4.340 0.000 0.000 0.209 3166 Q C 0.041 175.681 176.000 -0.599 0.000 0.848 3166 Q CA -0.257 54.840 55.803 -1.177 0.000 0.974 3166 Q CB 0.527 28.518 28.738 -1.245 0.000 1.115 3166 Q HN 0.551 nan 8.270 nan 0.000 0.494 3167 E N 1.352 121.333 120.200 -0.364 0.000 2.320 3167 E HA -0.215 4.135 4.350 0.000 0.000 0.234 3167 E C -0.899 175.574 176.600 -0.212 0.000 1.183 3167 E CA 0.114 56.385 56.400 -0.216 0.000 0.713 3167 E CB -0.403 29.324 29.700 0.045 0.000 1.226 3167 E HN 0.313 nan 8.360 nan 0.000 0.382 3168 R N -0.060 120.276 120.500 -0.272 0.000 2.297 3168 R HA 0.227 4.567 4.340 0.000 0.000 0.308 3168 R C 0.313 176.518 176.300 -0.159 0.000 1.029 3168 R CA -0.128 55.904 56.100 -0.114 0.000 0.929 3168 R CB 0.489 30.749 30.300 -0.067 0.000 1.046 3168 R HN 0.187 nan 8.270 nan 0.000 0.461 3169 Y N 0.214 120.538 120.300 0.040 0.000 2.458 3169 Y HA 0.015 4.565 4.550 -0.000 0.000 0.256 3169 Y C 0.508 176.434 175.900 0.044 0.000 1.159 3169 Y CA -0.300 57.822 58.100 0.037 0.000 1.261 3169 Y CB 0.548 39.019 38.460 0.019 0.000 1.119 3169 Y HN 0.537 nan 8.280 nan 0.000 0.524 3170 D N 1.306 121.817 120.400 0.184 0.000 2.713 3170 D HA 0.068 4.708 4.640 0.000 0.000 0.229 3170 D C 0.085 176.451 176.300 0.110 0.000 1.136 3170 D CA 0.219 54.305 54.000 0.144 0.000 1.010 3170 D CB -0.129 40.763 40.800 0.154 0.000 1.084 3170 D HN 0.206 nan 8.370 nan 0.000 0.495 3171 T N -3.514 111.071 114.554 0.051 0.000 2.838 3171 T HA 0.172 4.522 4.350 0.000 0.000 0.292 3171 T C 0.791 175.491 174.700 -0.001 0.000 1.113 3171 T CA -0.954 61.130 62.100 -0.026 0.000 1.008 3171 T CB 1.127 69.951 68.868 -0.073 0.000 1.259 3171 T HN 0.111 nan 8.240 nan 0.000 0.520 3172 Y N 1.470 121.705 120.300 -0.108 0.000 2.151 3172 Y HA -0.171 4.379 4.550 0.000 0.000 0.284 3172 Y C 2.587 178.465 175.900 -0.036 0.000 1.166 3172 Y CA 2.603 60.663 58.100 -0.068 0.000 1.163 3172 Y CB -0.183 38.228 38.460 -0.081 0.000 0.974 3172 Y HN 0.744 nan 8.280 nan 0.000 0.511 3173 S N -1.485 114.116 115.700 -0.164 0.000 2.456 3173 S HA 0.231 4.701 4.470 0.000 0.000 0.224 3173 S C 1.753 176.288 174.600 -0.108 0.000 1.035 3173 S CA 0.432 58.509 58.200 -0.205 0.000 0.940 3173 S CB -0.119 63.053 63.200 -0.047 0.000 0.799 3173 S HN 0.955 nan 8.310 nan 0.000 0.508 3174 G N 2.218 110.995 108.800 -0.038 0.000 2.153 3174 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 3174 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 3174 G C -0.030 174.944 174.900 0.124 0.000 0.994 3174 G CA 0.408 45.535 45.100 0.044 0.000 0.698 3174 G HN 1.007 nan 8.290 nan 0.000 0.521 3175 R N -1.590 118.942 120.500 0.053 0.000 2.867 3175 R HA 0.820 5.160 4.340 0.000 0.000 0.268 3175 R C -1.415 174.854 176.300 -0.052 0.000 1.014 3175 R CA -0.918 55.231 56.100 0.081 0.000 0.946 3175 R CB 2.027 32.367 30.300 0.068 0.000 1.208 3175 R HN 0.322 nan 8.270 nan 0.000 0.477 3176 V N 2.132 122.027 119.914 -0.032 0.000 2.577 3176 V HA 0.250 4.370 4.120 0.000 0.000 0.303 3176 V C -0.047 176.086 176.094 0.065 0.000 1.042 3176 V CA -1.046 61.199 62.300 -0.091 0.000 0.872 3176 V CB 1.762 33.387 31.823 -0.330 0.000 0.998 3176 V HN 0.674 nan 8.190 nan 0.000 0.423 3177 V N 6.002 125.981 119.914 0.108 0.000 2.720 3177 V HA -0.006 4.114 4.120 0.000 0.000 0.307 3177 V C 1.956 178.151 176.094 0.168 0.000 1.071 3177 V CA 0.887 63.280 62.300 0.155 0.000 1.199 3177 V CB 0.684 32.631 31.823 0.206 0.000 0.900 3177 V HN 0.976 nan 8.190 nan 0.000 0.494 3178 R N 3.677 124.251 120.500 0.123 0.000 2.190 3178 R HA -0.306 4.034 4.340 0.000 0.000 0.255 3178 R C 1.937 178.287 176.300 0.083 0.000 1.143 3178 R CA 2.873 59.030 56.100 0.095 0.000 0.965 3178 R CB -0.620 29.725 30.300 0.074 0.000 0.889 3178 R HN 1.009 nan 8.270 nan 0.000 0.448 3179 H N -1.103 117.957 119.070 -0.018 0.000 2.422 3179 H HA -0.138 4.418 4.556 0.000 0.000 0.298 3179 H C 1.248 176.425 175.328 -0.252 0.000 1.098 3179 H CA 2.284 58.230 56.048 -0.170 0.000 1.315 3179 H CB -0.197 29.401 29.762 -0.275 0.000 1.382 3179 H HN 0.298 nan 8.280 nan 0.000 0.523 3180 F N -0.326 119.589 119.950 -0.059 0.000 2.721 3180 F HA 0.232 4.759 4.527 -0.000 0.000 0.301 3180 F C 0.937 176.702 175.800 -0.059 0.000 1.096 3180 F CA -0.350 57.592 58.000 -0.097 0.000 1.308 3180 F CB 0.381 39.377 39.000 -0.008 0.000 1.086 3180 F HN -0.167 nan 8.300 nan 0.000 0.587 3181 K N 0.679 121.153 120.400 0.123 0.000 2.430 3181 K HA 0.211 4.531 4.320 0.000 0.000 0.280 3181 K C 1.103 177.733 176.600 0.050 0.000 1.063 3181 K CA 1.011 57.375 56.287 0.128 0.000 1.071 3181 K CB -0.002 32.567 32.500 0.115 0.000 0.899 3181 K HN 0.368 nan 8.250 nan 0.000 0.473 3182 G N 2.230 111.078 108.800 0.079 0.000 2.148 3182 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 3182 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 3182 G C 0.749 175.590 174.900 -0.098 0.000 0.981 3182 G CA 0.765 45.863 45.100 -0.003 0.000 0.670 3182 G HN 0.709 nan 8.290 nan 0.000 0.528 3183 S N -0.864 114.779 115.700 -0.096 0.000 2.414 3183 S HA 0.148 4.618 4.470 0.000 0.000 0.227 3183 S C 2.201 176.575 174.600 -0.375 0.000 1.022 3183 S CA 1.377 59.382 58.200 -0.325 0.000 0.958 3183 S CB -0.193 62.935 63.200 -0.120 0.000 0.797 3183 S HN 0.552 nan 8.310 nan 0.000 0.493 3184 M N 1.576 121.190 119.600 0.023 0.000 2.117 3184 M HA -0.088 4.392 4.480 0.000 0.000 0.262 3184 M C 2.381 178.699 176.300 0.029 0.000 1.065 3184 M CA 1.907 57.317 55.300 0.182 0.000 1.114 3184 M CB -0.234 32.539 32.600 0.288 0.000 1.361 3184 M HN 0.477 nan 8.290 nan 0.000 0.408 3185 E N -0.041 120.145 120.200 -0.025 0.000 2.085 3185 E HA -0.233 4.117 4.350 0.000 0.000 0.194 3185 E C 1.822 178.364 176.600 -0.097 0.000 0.994 3185 E CA 1.318 57.694 56.400 -0.041 0.000 0.801 3185 E CB 0.034 29.710 29.700 -0.040 0.000 0.743 3185 E HN 0.510 nan 8.360 nan 0.000 0.453 3186 E N -0.199 119.858 120.200 -0.238 0.000 2.051 3186 E HA -0.194 4.156 4.350 0.000 0.000 0.192 3186 E C 1.878 178.373 176.600 -0.174 0.000 0.991 3186 E CA 1.312 57.529 56.400 -0.306 0.000 0.799 3186 E CB -0.313 29.047 29.700 -0.566 0.000 0.748 3186 E HN 0.509 nan 8.360 nan 0.000 0.449 3187 W N 1.508 122.798 121.300 -0.015 0.000 2.358 3187 W HA -0.188 4.472 4.660 0.000 0.000 0.303 3187 W C 2.573 179.053 176.519 -0.066 0.000 1.208 3187 W CA 0.303 57.614 57.345 -0.056 0.000 1.274 3187 W CB -0.311 29.074 29.460 -0.126 0.000 1.138 3187 W HN 0.147 nan 8.180 nan 0.000 0.515 3188 Q N 0.514 120.393 119.800 0.132 0.000 2.030 3188 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 3188 Q C 2.541 178.576 176.000 0.057 0.000 0.986 3188 Q CA 1.852 57.693 55.803 0.064 0.000 0.843 3188 Q CB -0.753 28.006 28.738 0.036 0.000 0.904 3188 Q HN 0.342 nan 8.270 nan 0.000 0.420 3189 A N 0.805 123.648 122.820 0.038 0.000 1.978 3189 A HA -0.155 4.165 4.320 0.000 0.000 0.220 3189 A C 1.886 179.497 177.584 0.046 0.000 1.170 3189 A CA 1.355 53.409 52.037 0.027 0.000 0.636 3189 A CB -0.458 18.542 19.000 -0.001 0.000 0.810 3189 A HN 0.325 nan 8.150 nan 0.000 0.448 3190 M N -0.951 118.697 119.600 0.080 0.000 2.628 3190 M HA 0.154 4.634 4.480 0.000 0.000 0.232 3190 M C 1.314 177.665 176.300 0.085 0.000 1.128 3190 M CA 0.684 56.044 55.300 0.099 0.000 1.040 3190 M CB -0.026 32.678 32.600 0.173 0.000 1.608 3190 M HN 0.619 nan 8.290 nan 0.000 0.507 3191 G N 0.692 109.536 108.800 0.073 0.000 2.155 3191 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 3191 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 3191 G C 0.132 175.058 174.900 0.043 0.000 0.983 3191 G CA -0.061 45.077 45.100 0.062 0.000 0.676 3191 G HN 0.350 nan 8.290 nan 0.000 0.528 3192 V N 1.291 121.227 119.914 0.037 0.000 2.694 3192 V HA 0.148 4.268 4.120 0.000 0.000 0.306 3192 V C 1.862 177.911 176.094 -0.075 0.000 1.054 3192 V CA 1.190 63.468 62.300 -0.036 0.000 1.161 3192 V CB 1.223 32.998 31.823 -0.080 0.000 0.916 3192 V HN 0.396 nan 8.190 nan 0.000 0.490 3193 M N 3.005 122.545 119.600 -0.099 0.000 2.287 3193 M HA 0.101 4.581 4.480 0.000 0.000 0.266 3193 M C 0.629 176.837 176.300 -0.153 0.000 1.079 3193 M CA 1.040 56.269 55.300 -0.118 0.000 1.146 3193 M CB 0.055 32.606 32.600 -0.082 0.000 1.374 3193 M HN 0.981 nan 8.290 nan 0.000 0.435 3194 N N -1.788 116.805 118.700 -0.177 0.000 3.185 3194 N HA 0.150 4.890 4.740 0.000 0.000 0.238 3194 N C -1.953 173.422 175.510 -0.224 0.000 1.451 3194 N CA -0.674 52.279 53.050 -0.161 0.000 0.888 3194 N CB 1.093 39.535 38.487 -0.075 0.000 1.413 3194 N HN -0.006 nan 8.380 nan 0.000 0.511 3195 Y N -0.380 119.877 120.300 -0.073 0.000 2.387 3195 Y HA 0.450 5.000 4.550 0.000 0.000 0.336 3195 Y C 0.448 176.304 175.900 -0.073 0.000 1.067 3195 Y CA -0.217 57.829 58.100 -0.090 0.000 1.114 3195 Y CB 1.616 40.008 38.460 -0.114 0.000 1.208 3195 Y HN 0.798 nan 8.280 nan 0.000 0.458 3196 E N 0.311 120.584 120.200 0.120 0.000 2.350 3196 E HA 0.464 4.814 4.350 0.000 0.000 0.243 3196 E C -0.990 175.644 176.600 0.057 0.000 0.959 3196 E CA -0.704 55.739 56.400 0.072 0.000 0.883 3196 E CB 1.017 30.745 29.700 0.047 0.000 1.820 3196 E HN 0.526 nan 8.360 nan 0.000 0.441 3197 M N -0.786 118.841 119.600 0.044 0.000 2.268 3197 M HA 0.323 4.803 4.480 0.000 0.000 0.355 3197 M C -0.083 176.232 176.300 0.026 0.000 0.938 3197 M CA 0.267 55.589 55.300 0.036 0.000 1.025 3197 M CB 0.768 33.396 32.600 0.046 0.000 1.773 3197 M HN 0.508 nan 8.290 nan 0.000 0.613 3198 E N -0.848 119.364 120.200 0.021 0.000 2.536 3198 E HA 0.076 4.426 4.350 0.000 0.000 0.220 3198 E C 1.767 178.367 176.600 0.000 0.000 0.876 3198 E CA 0.583 56.990 56.400 0.011 0.000 1.190 3198 E CB 0.402 30.110 29.700 0.014 0.000 1.191 3198 E HN 0.300 nan 8.360 nan 0.000 0.557 3199 S N 0.992 116.694 115.700 0.003 0.000 2.368 3199 S HA -0.134 4.336 4.470 0.000 0.000 0.225 3199 S C 2.253 176.849 174.600 -0.006 0.000 1.030 3199 S CA 1.031 59.229 58.200 -0.003 0.000 0.999 3199 S CB -0.364 62.836 63.200 -0.001 0.000 0.844 3199 S HN 0.229 nan 8.310 nan 0.000 0.459 3200 A N 1.755 124.577 122.820 0.002 0.000 1.908 3200 A HA -0.062 4.258 4.320 0.000 0.000 0.218 3200 A C 2.452 180.044 177.584 0.013 0.000 1.181 3200 A CA 2.250 54.296 52.037 0.015 0.000 0.627 3200 A CB -1.744 17.271 19.000 0.025 0.000 0.818 3200 A HN 0.584 nan 8.150 nan 0.000 0.445 3201 T N -0.044 114.510 114.554 0.000 0.000 2.674 3201 T HA -0.128 4.222 4.350 0.000 0.000 0.265 3201 T C 1.885 176.517 174.700 -0.113 0.000 1.039 3201 T CA 1.540 63.628 62.100 -0.021 0.000 1.150 3201 T CB -0.441 68.422 68.868 -0.008 0.000 0.864 3201 T HN 0.365 nan 8.240 nan 0.000 0.427 3202 L N 1.031 122.190 121.223 -0.107 0.000 1.989 3202 L HA -0.019 4.321 4.340 0.000 0.000 0.211 3202 L C 2.186 178.969 176.870 -0.146 0.000 1.071 3202 L CA 1.717 56.458 54.840 -0.165 0.000 0.749 3202 L CB -0.712 41.283 42.059 -0.107 0.000 0.890 3202 L HN 0.248 nan 8.230 nan 0.000 0.431 3203 L N -1.262 119.924 121.223 -0.060 0.000 2.056 3203 L HA -0.174 4.166 4.340 0.000 0.000 0.207 3203 L C 2.349 179.225 176.870 0.010 0.000 1.078 3203 L CA 1.645 56.479 54.840 -0.009 0.000 0.749 3203 L CB -1.103 40.972 42.059 0.027 0.000 0.901 3203 L HN 0.297 nan 8.230 nan 0.000 0.433 3204 T N 0.513 115.067 114.554 -0.001 0.000 2.737 3204 T HA -0.189 4.161 4.350 0.000 0.000 0.265 3204 T C 1.861 176.467 174.700 -0.157 0.000 1.038 3204 T CA 1.821 63.935 62.100 0.023 0.000 1.144 3204 T CB -0.220 68.683 68.868 0.059 0.000 0.866 3204 T HN 0.435 nan 8.240 nan 0.000 0.434 3205 M N 0.245 119.628 119.600 -0.361 0.000 2.229 3205 M HA -0.009 4.471 4.480 0.000 0.000 0.264 3205 M C 2.224 178.267 176.300 -0.428 0.000 1.063 3205 M CA 1.478 56.332 55.300 -0.743 0.000 1.114 3205 M CB -1.064 30.637 32.600 -1.499 0.000 1.387 3205 M HN 0.168 nan 8.290 nan 0.000 0.420 3206 C N 1.338 120.479 119.300 -0.264 0.000 2.500 3206 C HA 0.189 4.649 4.460 0.000 0.000 0.279 3206 C C 3.241 178.229 174.990 -0.005 0.000 1.288 3206 C CA 0.905 59.852 59.018 -0.119 0.000 1.710 3206 C CB -1.155 26.549 27.740 -0.061 0.000 2.052 3206 C HN 0.758 nan 8.230 nan 0.000 0.488 3207 A N 0.862 123.717 122.820 0.059 0.000 2.125 3207 A HA -0.097 4.223 4.320 0.000 0.000 0.219 3207 A C 2.032 179.755 177.584 0.232 0.000 1.156 3207 A CA 1.971 54.120 52.037 0.188 0.000 0.671 3207 A CB -0.480 18.708 19.000 0.313 0.000 0.794 3207 A HN 0.718 nan 8.150 nan 0.000 0.459 3208 S N -2.287 113.436 115.700 0.037 0.000 2.568 3208 S HA 0.273 4.743 4.470 0.000 0.000 0.232 3208 S C 0.646 175.229 174.600 -0.029 0.000 0.975 3208 S CA -0.103 58.050 58.200 -0.078 0.000 0.949 3208 S CB 0.149 63.044 63.200 -0.507 0.000 0.829 3208 S HN 0.583 nan 8.310 nan 0.000 0.479 3209 Q N 0.333 120.134 119.800 0.001 0.000 2.023 3209 Q HA 0.307 4.647 4.340 0.000 0.000 0.211 3209 Q C 0.609 176.633 176.000 0.040 0.000 0.787 3209 Q CA 0.045 55.855 55.803 0.013 0.000 1.035 3209 Q CB 1.083 29.809 28.738 -0.020 0.000 1.221 3209 Q HN 0.631 nan 8.270 nan 0.000 0.443 3210 G N 1.682 110.517 108.800 0.059 0.000 2.225 3210 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 3210 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 3210 G C -0.091 174.855 174.900 0.077 0.000 1.024 3210 G CA 0.356 45.497 45.100 0.067 0.000 0.784 3210 G HN 0.262 nan 8.290 nan 0.000 0.507 3211 L N -0.459 120.817 121.223 0.089 0.000 2.325 3211 L HA 0.605 4.945 4.340 0.000 0.000 0.278 3211 L C 0.950 177.905 176.870 0.141 0.000 1.023 3211 L CA -1.113 53.812 54.840 0.142 0.000 0.811 3211 L CB 1.390 43.571 42.059 0.202 0.000 1.249 3211 L HN 0.071 nan 8.230 nan 0.000 0.431 3212 R N 2.063 122.650 120.500 0.144 0.000 2.308 3212 R HA 0.745 5.085 4.340 0.000 0.000 0.305 3212 R C -0.569 175.832 176.300 0.168 0.000 1.053 3212 R CA -0.390 55.783 56.100 0.122 0.000 0.957 3212 R CB 1.395 31.741 30.300 0.076 0.000 1.022 3212 R HN 0.722 nan 8.270 nan 0.000 0.461 3213 A N 1.402 124.300 122.820 0.129 0.000 2.498 3213 A HA 0.842 5.162 4.320 0.000 0.000 0.298 3213 A C -0.759 176.872 177.584 0.078 0.000 1.075 3213 A CA -0.616 51.500 52.037 0.131 0.000 0.714 3213 A CB 2.276 21.336 19.000 0.101 0.000 1.299 3213 A HN 0.760 nan 8.150 nan 0.000 0.407 3214 G N -0.307 108.534 108.800 0.068 0.000 2.695 3214 G HA2 0.661 4.621 3.960 0.000 0.000 0.290 3214 G HA3 0.661 4.621 3.960 0.000 0.000 0.290 3214 G C -1.253 173.669 174.900 0.037 0.000 1.410 3214 G CA -0.449 44.674 45.100 0.038 0.000 0.844 3214 G HN 1.024 nan 8.290 nan 0.000 0.478 3215 M N 1.185 120.799 119.600 0.023 0.000 2.322 3215 M HA 0.659 5.139 4.480 0.000 0.000 0.286 3215 M C -1.949 174.361 176.300 0.017 0.000 1.111 3215 M CA -0.847 54.467 55.300 0.023 0.000 0.941 3215 M CB 2.299 34.912 32.600 0.021 0.000 1.671 3215 M HN 0.622 nan 8.290 nan 0.000 0.470 3216 V N 3.938 123.863 119.914 0.019 0.000 2.876 3216 V HA 1.036 5.156 4.120 0.000 0.000 0.312 3216 V C -1.522 174.587 176.094 0.024 0.000 1.085 3216 V CA -0.084 62.228 62.300 0.020 0.000 0.945 3216 V CB 1.996 33.828 31.823 0.016 0.000 1.017 3216 V HN 1.043 nan 8.190 nan 0.000 0.428 3217 A N 3.716 126.553 122.820 0.028 0.000 2.549 3217 A HA 0.885 5.205 4.320 0.000 0.000 0.297 3217 A C -0.248 177.357 177.584 0.034 0.000 1.061 3217 A CA -0.143 51.911 52.037 0.029 0.000 0.690 3217 A CB 1.791 20.806 19.000 0.024 0.000 1.287 3217 A HN 1.573 nan 8.150 nan 0.000 0.402 3218 G N 0.132 108.951 108.800 0.033 0.000 2.356 3218 G HA2 0.519 4.479 3.960 0.000 0.000 0.298 3218 G HA3 0.519 4.479 3.960 0.000 0.000 0.298 3218 G C -0.401 174.509 174.900 0.017 0.000 1.145 3218 G CA -0.328 44.789 45.100 0.029 0.000 0.850 3218 G HN 0.932 nan 8.290 nan 0.000 0.487 3219 V N 3.572 123.491 119.914 0.009 0.000 2.439 3219 V HA 0.093 4.213 4.120 0.000 0.000 0.271 3219 V C 1.279 177.370 176.094 -0.005 0.000 1.040 3219 V CA 0.165 62.465 62.300 -0.001 0.000 1.002 3219 V CB 0.599 32.416 31.823 -0.010 0.000 1.000 3219 V HN 0.765 nan 8.190 nan 0.000 0.477 3220 I N 3.274 123.845 120.570 0.002 0.000 4.181 3220 I HA 0.505 4.675 4.170 0.000 0.000 0.331 3220 I C 0.288 176.408 176.117 0.004 0.000 1.312 3220 I CA 0.331 61.632 61.300 0.003 0.000 1.146 3220 I CB 0.920 38.927 38.000 0.011 0.000 1.074 3220 I HN 0.414 nan 8.210 nan 0.000 0.402 3221 V N 1.094 121.010 119.914 0.002 0.000 3.120 3221 V HA 0.474 4.594 4.120 0.000 0.000 0.303 3221 V C -1.833 174.255 176.094 -0.010 0.000 1.238 3221 V CA -0.579 61.722 62.300 0.001 0.000 1.008 3221 V CB 2.499 34.331 31.823 0.014 0.000 1.064 3221 V HN 0.350 nan 8.190 nan 0.000 0.434 3222 N N 3.987 122.679 118.700 -0.012 0.000 2.491 3222 N HA 0.391 5.131 4.740 0.000 0.000 0.274 3222 N C 0.634 176.139 175.510 -0.010 0.000 1.023 3222 N CA -0.601 52.435 53.050 -0.023 0.000 0.902 3222 N CB 1.878 40.343 38.487 -0.037 0.000 1.267 3222 N HN 0.607 nan 8.380 nan 0.000 0.503 3223 R N 0.726 121.224 120.500 -0.003 0.000 2.152 3223 R HA -0.082 4.258 4.340 0.000 0.000 0.232 3223 R C 1.657 177.965 176.300 0.013 0.000 1.117 3223 R CA 1.640 57.748 56.100 0.013 0.000 0.981 3223 R CB -0.716 29.607 30.300 0.039 0.000 0.870 3223 R HN 0.703 nan 8.270 nan 0.000 0.451 3224 T N -1.891 112.663 114.554 0.001 0.000 2.942 3224 T HA -0.048 4.302 4.350 0.000 0.000 0.265 3224 T C 1.021 175.721 174.700 0.001 0.000 1.062 3224 T CA 0.343 62.444 62.100 0.002 0.000 1.139 3224 T CB 0.135 68.998 68.868 -0.007 0.000 0.883 3224 T HN 0.217 nan 8.240 nan 0.000 0.468 3225 Q N 0.875 120.673 119.800 -0.003 0.000 2.237 3225 Q HA 0.454 4.794 4.340 0.000 0.000 0.219 3225 Q C 0.980 176.983 176.000 0.004 0.000 0.999 3225 Q CA -0.763 55.039 55.803 -0.000 0.000 0.959 3225 Q CB 0.916 29.651 28.738 -0.004 0.000 1.173 3225 Q HN 0.519 nan 8.270 nan 0.000 0.527 3226 Q N 0.491 120.294 119.800 0.005 0.000 2.823 3226 Q HA -0.039 4.301 4.340 0.000 0.000 0.426 3226 Q C -0.985 175.020 176.000 0.008 0.000 1.118 3226 Q CA 0.187 55.995 55.803 0.009 0.000 0.461 3226 Q CB 0.281 29.024 28.738 0.008 0.000 5.137 3226 Q HN 0.557 nan 8.270 nan 0.000 0.311 3227 E N 0.789 120.994 120.200 0.009 0.000 2.613 3227 E HA -0.195 4.155 4.350 0.000 0.000 0.161 3227 E C -0.643 175.962 176.600 0.008 0.000 1.664 3227 E CA 0.361 56.765 56.400 0.007 0.000 0.661 3227 E CB -1.655 28.047 29.700 0.004 0.000 1.098 3227 E HN 0.465 nan 8.360 nan 0.000 0.364 3228 I N 3.035 123.612 120.570 0.012 0.000 2.578 3228 I HA 0.042 4.212 4.170 0.000 0.000 0.286 3228 I C -0.543 175.579 176.117 0.009 0.000 1.126 3228 I CA -1.559 59.749 61.300 0.013 0.000 1.380 3228 I CB 0.464 38.476 38.000 0.019 0.000 1.408 3228 I HN 0.296 nan 8.210 nan 0.000 0.532 3229 P HA -0.025 nan 4.420 nan 0.000 0.198 3229 P C -0.250 177.052 177.300 0.003 0.000 1.043 3229 P CA 0.721 63.823 63.100 0.002 0.000 0.892 3229 P CB 0.175 31.874 31.700 -0.002 0.000 0.701 3230 N N -4.483 114.219 118.700 0.002 0.000 2.935 3230 N HA 0.384 5.124 4.740 0.000 0.000 0.248 3230 N C 0.079 175.590 175.510 0.001 0.000 1.276 3230 N CA 0.143 53.194 53.050 0.002 0.000 0.906 3230 N CB 0.632 39.119 38.487 -0.000 0.000 1.564 3230 N HN 0.039 nan 8.380 nan 0.000 0.500 3231 A N 0.895 123.716 122.820 0.001 0.000 1.933 3231 A HA -0.092 4.228 4.320 0.000 0.000 0.218 3231 A C 1.517 179.100 177.584 -0.002 0.000 1.175 3231 A CA 1.392 53.429 52.037 -0.000 0.000 0.628 3231 A CB -0.338 18.661 19.000 -0.001 0.000 0.814 3231 A HN 0.716 nan 8.150 nan 0.000 0.444 3232 E N -0.858 119.341 120.200 -0.002 0.000 2.140 3232 E HA -0.067 4.283 4.350 0.000 0.000 0.191 3232 E C 1.902 178.500 176.600 -0.002 0.000 0.973 3232 E CA 1.311 57.710 56.400 -0.002 0.000 0.829 3232 E CB -0.011 29.689 29.700 -0.001 0.000 0.781 3232 E HN 0.621 nan 8.360 nan 0.000 0.466 3233 T N 0.929 115.481 114.554 -0.004 0.000 2.904 3233 T HA -0.056 4.294 4.350 0.000 0.000 0.267 3233 T C 1.930 176.625 174.700 -0.008 0.000 1.059 3233 T CA 0.770 62.865 62.100 -0.008 0.000 1.137 3233 T CB -0.042 68.820 68.868 -0.011 0.000 0.879 3233 T HN 0.111 nan 8.240 nan 0.000 0.467 3234 M N 0.469 120.066 119.600 -0.004 0.000 2.229 3234 M HA -0.004 4.476 4.480 0.000 0.000 0.264 3234 M C 2.520 178.821 176.300 0.001 0.000 1.063 3234 M CA 1.198 56.497 55.300 -0.002 0.000 1.114 3234 M CB -0.147 32.453 32.600 0.001 0.000 1.387 3234 M HN 0.004 nan 8.290 nan 0.000 0.420 3235 K N 0.126 120.526 120.400 -0.000 0.000 2.103 3235 K HA -0.150 4.170 4.320 0.000 0.000 0.204 3235 K C 1.844 178.449 176.600 0.009 0.000 1.052 3235 K CA 1.347 57.634 56.287 0.001 0.000 0.945 3235 K CB 0.011 32.510 32.500 -0.003 0.000 0.722 3235 K HN 0.449 nan 8.250 nan 0.000 0.443 3236 Q N -0.627 119.180 119.800 0.011 0.000 2.163 3236 Q HA -0.045 4.295 4.340 0.000 0.000 0.198 3236 Q C 1.709 177.736 176.000 0.046 0.000 0.954 3236 Q CA 1.168 56.987 55.803 0.027 0.000 0.851 3236 Q CB 0.298 29.048 28.738 0.019 0.000 0.928 3236 Q HN 0.226 nan 8.270 nan 0.000 0.459 3237 T N 0.825 115.387 114.554 0.012 0.000 2.788 3237 T HA -0.205 4.145 4.350 0.000 0.000 0.268 3237 T C 1.538 176.272 174.700 0.057 0.000 1.044 3237 T CA 1.610 63.711 62.100 0.001 0.000 1.139 3237 T CB -0.137 68.714 68.868 -0.029 0.000 0.867 3237 T HN 0.427 nan 8.240 nan 0.000 0.454 3238 E N 0.847 121.070 120.200 0.038 0.000 2.051 3238 E HA -0.129 4.221 4.350 0.000 0.000 0.192 3238 E C 2.265 178.890 176.600 0.041 0.000 0.991 3238 E CA 1.403 57.822 56.400 0.032 0.000 0.799 3238 E CB -0.156 29.551 29.700 0.012 0.000 0.748 3238 E HN 0.312 nan 8.360 nan 0.000 0.449 3239 S N -0.039 115.687 115.700 0.043 0.000 2.382 3239 S HA -0.193 4.277 4.470 0.000 0.000 0.228 3239 S C 1.711 176.340 174.600 0.048 0.000 1.027 3239 S CA 0.971 59.190 58.200 0.031 0.000 0.991 3239 S CB -0.490 62.725 63.200 0.025 0.000 0.823 3239 S HN 0.411 nan 8.310 nan 0.000 0.469 3240 H N 1.130 120.191 119.070 -0.014 0.000 2.290 3240 H HA -0.085 4.471 4.556 0.000 0.000 0.298 3240 H C 2.391 177.712 175.328 -0.012 0.000 1.087 3240 H CA 1.712 57.753 56.048 -0.012 0.000 1.291 3240 H CB -0.285 29.472 29.762 -0.008 0.000 1.369 3240 H HN 0.432 nan 8.280 nan 0.000 0.492 3241 A N 0.232 123.132 122.820 0.134 0.000 1.930 3241 A HA -0.080 4.240 4.320 0.000 0.000 0.217 3241 A C 2.817 180.411 177.584 0.017 0.000 1.175 3241 A CA 1.295 53.374 52.037 0.070 0.000 0.627 3241 A CB -0.725 18.313 19.000 0.063 0.000 0.815 3241 A HN 0.269 nan 8.150 nan 0.000 0.443 3242 V N -0.048 119.870 119.914 0.008 0.000 2.295 3242 V HA -0.270 3.850 4.120 0.000 0.000 0.246 3242 V C 2.491 178.565 176.094 -0.032 0.000 1.049 3242 V CA 2.420 64.712 62.300 -0.014 0.000 1.024 3242 V CB -0.637 31.174 31.823 -0.021 0.000 0.648 3242 V HN 0.584 nan 8.190 nan 0.000 0.447 3243 K N -0.267 120.102 120.400 -0.051 0.000 2.113 3243 K HA -0.181 4.139 4.320 0.000 0.000 0.208 3243 K C 1.891 178.447 176.600 -0.073 0.000 1.047 3243 K CA 1.732 57.972 56.287 -0.078 0.000 0.928 3243 K CB -0.308 32.114 32.500 -0.129 0.000 0.716 3243 K HN 0.435 nan 8.250 nan 0.000 0.446 3244 I N -0.733 119.797 120.570 -0.066 0.000 2.163 3244 I HA -0.247 3.923 4.170 0.000 0.000 0.240 3244 I C 2.145 178.242 176.117 -0.032 0.000 1.081 3244 I CA 0.799 62.070 61.300 -0.049 0.000 1.353 3244 I CB -0.249 37.735 38.000 -0.027 0.000 1.054 3244 I HN 0.010 nan 8.210 nan 0.000 0.407 3245 V N 0.506 120.407 119.914 -0.021 0.000 2.392 3245 V HA -0.223 3.897 4.120 0.000 0.000 0.249 3245 V C 2.357 178.438 176.094 -0.021 0.000 1.059 3245 V CA 1.767 64.058 62.300 -0.015 0.000 1.051 3245 V CB 0.055 31.876 31.823 -0.003 0.000 0.658 3245 V HN 0.229 nan 8.190 nan 0.000 0.455 3246 V N -0.032 119.866 119.914 -0.027 0.000 2.358 3246 V HA -0.174 3.946 4.120 0.000 0.000 0.246 3246 V C 2.527 178.603 176.094 -0.030 0.000 1.047 3246 V CA 2.140 64.423 62.300 -0.028 0.000 1.035 3246 V CB -0.663 31.141 31.823 -0.032 0.000 0.658 3246 V HN 0.660 nan 8.190 nan 0.000 0.452 3247 E N 1.099 121.277 120.200 -0.036 0.000 2.077 3247 E HA -0.172 4.178 4.350 0.000 0.000 0.193 3247 E C 2.107 178.686 176.600 -0.035 0.000 0.989 3247 E CA 1.720 58.098 56.400 -0.038 0.000 0.800 3247 E CB -0.509 29.164 29.700 -0.046 0.000 0.746 3247 E HN 0.492 nan 8.360 nan 0.000 0.452 3248 A N 0.760 123.560 122.820 -0.034 0.000 1.933 3248 A HA -0.034 4.286 4.320 0.000 0.000 0.218 3248 A C 2.443 180.008 177.584 -0.032 0.000 1.175 3248 A CA 2.067 54.083 52.037 -0.035 0.000 0.628 3248 A CB -0.975 18.006 19.000 -0.032 0.000 0.814 3248 A HN 0.384 nan 8.150 nan 0.000 0.444 3249 A N -0.351 122.452 122.820 -0.028 0.000 1.933 3249 A HA -0.154 4.166 4.320 0.000 0.000 0.218 3249 A C 2.214 179.782 177.584 -0.028 0.000 1.175 3249 A CA 1.325 53.345 52.037 -0.029 0.000 0.628 3249 A CB -0.475 18.510 19.000 -0.026 0.000 0.814 3249 A HN 0.458 nan 8.150 nan 0.000 0.444 3250 R N -0.384 120.100 120.500 -0.026 0.000 2.096 3250 R HA -0.149 4.191 4.340 0.000 0.000 0.240 3250 R C 2.162 178.448 176.300 -0.024 0.000 1.139 3250 R CA 1.876 57.962 56.100 -0.024 0.000 0.952 3250 R CB -0.428 29.858 30.300 -0.024 0.000 0.854 3250 R HN 0.521 nan 8.270 nan 0.000 0.436 3251 R N 0.260 120.743 120.500 -0.027 0.000 2.235 3251 R HA 0.033 4.373 4.340 0.000 0.000 0.213 3251 R C 1.829 178.113 176.300 -0.026 0.000 1.059 3251 R CA 0.587 56.671 56.100 -0.027 0.000 0.997 3251 R CB 0.015 30.295 30.300 -0.034 0.000 0.884 3251 R HN 0.165 nan 8.270 nan 0.000 0.462 3252 L N 0.177 121.383 121.223 -0.028 0.000 2.607 3252 L HA 0.188 4.528 4.340 0.000 0.000 0.228 3252 L C 0.489 177.344 176.870 -0.025 0.000 1.123 3252 L CA -0.217 54.608 54.840 -0.027 0.000 0.890 3252 L CB 0.148 42.189 42.059 -0.031 0.000 1.103 3252 L HN 0.067 nan 8.230 nan 0.000 0.468 3253 L N 0.000 121.209 121.223 -0.024 0.000 2.949 3253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 3253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 3253 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 3253 L HN 0.000 nan 8.230 nan 0.000 0.502