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 1vg8_1_C DATA FIRST_RESID 3007 DATA SEQUENCE VLLKVIILGD SGVGKTSLMN QYVNKKFSNQ YKATIGADFL TKEVMVDDRL DATA SEQUENCE VTMQIWDTAG QERFQSLGVA FYRGADCCVL VFDVTAPNTF KTLDSWRDEF DATA SEQUENCE LIQASPRDPE NFPFVVLGNK IDLENRQVAT KRAQAWCYSK NNIPYFETSA DATA SEQUENCE KEAINVEQAF QTIARNALKQ ETEVELYN 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 3007 V HA 0.000 nan 4.120 nan 0.000 0.244 3007 V C 0.000 176.111 176.094 0.028 0.000 1.182 3007 V CA 0.000 62.315 62.300 0.024 0.000 1.235 3007 V CB 0.000 31.838 31.823 0.026 0.000 1.184 3008 L N 5.384 126.625 121.223 0.029 0.000 2.265 3008 L HA 0.722 5.059 4.340 -0.004 0.000 0.288 3008 L C -0.568 176.328 176.870 0.044 0.000 1.058 3008 L CA -0.314 54.544 54.840 0.030 0.000 0.809 3008 L CB 0.756 42.828 42.059 0.021 0.000 1.179 3008 L HN 0.771 nan 8.230 nan 0.000 0.429 3009 L N 5.645 126.901 121.223 0.056 0.000 2.296 3009 L HA 0.491 4.829 4.340 -0.004 0.000 0.286 3009 L C -0.034 176.901 176.870 0.108 0.000 1.023 3009 L CA -0.580 54.305 54.840 0.074 0.000 0.812 3009 L CB 1.357 43.460 42.059 0.073 0.000 1.223 3009 L HN 0.597 nan 8.230 nan 0.000 0.421 3010 K N 3.402 123.880 120.400 0.130 0.000 2.240 3010 K HA 0.582 4.899 4.320 -0.004 0.000 0.271 3010 K C -1.397 175.336 176.600 0.221 0.000 1.018 3010 K CA -0.473 55.934 56.287 0.200 0.000 0.874 3010 K CB 1.565 34.162 32.500 0.162 0.000 1.098 3010 K HN 0.360 nan 8.250 nan 0.000 0.458 3011 V N 5.994 126.083 119.914 0.291 0.000 2.540 3011 V HA 0.416 4.533 4.120 -0.004 0.000 0.302 3011 V C -0.389 175.903 176.094 0.331 0.000 1.035 3011 V CA -0.997 61.453 62.300 0.250 0.000 0.873 3011 V CB 1.633 33.594 31.823 0.230 0.000 0.992 3011 V HN 0.674 nan 8.190 nan 0.000 0.428 3012 I N 5.576 126.301 120.570 0.259 0.000 2.404 3012 I HA 0.498 4.665 4.170 -0.004 0.000 0.293 3012 I C -0.123 176.126 176.117 0.221 0.000 0.992 3012 I CA -0.585 60.893 61.300 0.297 0.000 1.149 3012 I CB 1.713 39.907 38.000 0.324 0.000 1.315 3012 I HN 0.429 nan 8.210 nan 0.000 0.446 3013 I N 6.870 127.575 120.570 0.224 0.000 2.339 3013 I HA 0.433 4.600 4.170 -0.004 0.000 0.290 3013 I C -0.290 175.877 176.117 0.083 0.000 0.994 3013 I CA -0.434 60.949 61.300 0.139 0.000 1.191 3013 I CB 1.393 39.480 38.000 0.143 0.000 1.343 3013 I HN 0.293 nan 8.210 nan 0.000 0.458 3014 L N 5.289 126.512 121.223 0.001 0.000 2.323 3014 L HA 0.979 5.316 4.340 -0.004 0.000 0.265 3014 L C 0.119 176.652 176.870 -0.561 0.000 1.012 3014 L CA -0.646 54.044 54.840 -0.251 0.000 0.820 3014 L CB 2.242 44.282 42.059 -0.031 0.000 1.334 3014 L HN 0.776 nan 8.230 nan 0.000 0.427 3015 G N 0.044 108.047 108.800 -1.329 0.000 2.350 3015 G HA2 0.115 4.072 3.960 -0.004 0.000 0.305 3015 G HA3 0.115 4.072 3.960 -0.004 0.000 0.305 3015 G C -2.020 172.471 174.900 -0.682 0.000 1.479 3015 G CA -0.919 43.552 45.100 -1.049 0.000 0.949 3015 G HN 0.398 nan 8.290 nan 0.000 0.651 3016 D N 0.064 120.446 120.400 -0.031 0.000 2.368 3016 D HA 0.401 5.038 4.640 -0.004 0.000 0.240 3016 D C 1.051 177.446 176.300 0.157 0.000 1.169 3016 D CA 0.447 54.622 54.000 0.291 0.000 0.906 3016 D CB 1.394 42.387 40.800 0.322 0.000 1.187 3016 D HN 0.440 nan 8.370 nan 0.000 0.435 3017 S N -0.430 115.392 115.700 0.204 0.000 2.549 3017 S HA 0.341 4.808 4.470 -0.004 0.000 0.286 3017 S C 1.256 175.900 174.600 0.074 0.000 1.314 3017 S CA 0.660 58.960 58.200 0.167 0.000 1.062 3017 S CB 0.110 63.436 63.200 0.209 0.000 0.865 3017 S HN 0.663 nan 8.310 nan 0.000 0.498 3018 G N 2.201 111.018 108.800 0.029 0.000 2.195 3018 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.246 3018 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.246 3018 G C 0.803 175.701 174.900 -0.003 0.000 0.984 3018 G CA 0.588 45.639 45.100 -0.083 0.000 0.633 3018 G HN 1.736 nan 8.290 nan 0.000 0.525 3019 V N -1.766 118.174 119.914 0.043 0.000 2.970 3019 V HA 0.493 4.610 4.120 -0.004 0.000 0.260 3019 V C 1.936 178.058 176.094 0.045 0.000 1.100 3019 V CA 1.900 64.228 62.300 0.047 0.000 1.122 3019 V CB -0.271 31.588 31.823 0.060 0.000 0.721 3019 V HN 2.314 nan 8.190 nan 0.000 0.483 3020 G N -0.003 108.838 108.800 0.069 0.000 2.145 3020 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.145 3020 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.145 3020 G C 0.522 175.481 174.900 0.099 0.000 1.017 3020 G CA 0.255 45.415 45.100 0.100 0.000 0.682 3020 G HN 0.472 nan 8.290 nan 0.000 0.504 3021 K N -0.238 120.209 120.400 0.079 0.000 2.009 3021 K HA -0.098 4.219 4.320 -0.004 0.000 0.210 3021 K C 2.516 179.175 176.600 0.098 0.000 1.049 3021 K CA 1.985 58.320 56.287 0.079 0.000 0.929 3021 K CB -0.329 32.200 32.500 0.048 0.000 0.714 3021 K HN 0.318 nan 8.250 nan 0.000 0.440 3022 T N 0.855 115.460 114.554 0.084 0.000 2.821 3022 T HA -0.087 4.260 4.350 -0.004 0.000 0.267 3022 T C 2.118 176.857 174.700 0.066 0.000 1.046 3022 T CA 1.395 63.529 62.100 0.057 0.000 1.139 3022 T CB -0.128 68.756 68.868 0.026 0.000 0.871 3022 T HN 0.144 nan 8.240 nan 0.000 0.454 3023 S N 1.265 117.025 115.700 0.099 0.000 2.368 3023 S HA 0.069 4.536 4.470 -0.004 0.000 0.224 3023 S C 2.014 176.728 174.600 0.190 0.000 1.029 3023 S CA 0.775 59.068 58.200 0.156 0.000 0.988 3023 S CB -0.393 62.967 63.200 0.267 0.000 0.838 3023 S HN 0.347 nan 8.310 nan 0.000 0.462 3024 L N 0.852 122.180 121.223 0.175 0.000 2.056 3024 L HA -0.076 4.262 4.340 -0.004 0.000 0.207 3024 L C 2.568 179.550 176.870 0.187 0.000 1.078 3024 L CA 1.193 56.153 54.840 0.199 0.000 0.749 3024 L CB -0.403 41.784 42.059 0.214 0.000 0.901 3024 L HN 0.362 nan 8.230 nan 0.000 0.433 3025 M N 0.021 119.713 119.600 0.153 0.000 2.086 3025 M HA -0.247 4.231 4.480 -0.004 0.000 0.261 3025 M C 1.891 178.205 176.300 0.023 0.000 1.067 3025 M CA 2.035 57.383 55.300 0.080 0.000 1.116 3025 M CB -0.236 32.413 32.600 0.082 0.000 1.348 3025 M HN 0.282 nan 8.290 nan 0.000 0.407 3026 N N -0.666 118.053 118.700 0.032 0.000 2.166 3026 N HA -0.237 4.501 4.740 -0.004 0.000 0.186 3026 N C 1.743 177.267 175.510 0.022 0.000 1.019 3026 N CA 1.216 54.268 53.050 0.003 0.000 0.856 3026 N CB -0.096 38.389 38.487 -0.003 0.000 0.993 3026 N HN 0.346 nan 8.380 nan 0.000 0.426 3027 Q N 0.567 120.417 119.800 0.083 0.000 2.079 3027 Q HA -0.162 4.176 4.340 -0.004 0.000 0.200 3027 Q C 1.693 177.725 176.000 0.053 0.000 0.974 3027 Q CA 1.461 57.318 55.803 0.090 0.000 0.840 3027 Q CB -0.431 28.387 28.738 0.132 0.000 0.898 3027 Q HN 0.561 nan 8.270 nan 0.000 0.430 3028 Y N -0.894 119.318 120.300 -0.146 0.000 2.163 3028 Y HA -0.150 4.399 4.550 -0.003 0.000 0.288 3028 Y C 1.717 177.466 175.900 -0.251 0.000 1.136 3028 Y CA 1.511 59.437 58.100 -0.290 0.000 1.147 3028 Y CB 0.230 38.230 38.460 -0.766 0.000 0.987 3028 Y HN 0.021 nan 8.280 nan 0.000 0.509 3029 V N 0.503 120.232 119.914 -0.309 0.000 2.599 3029 V HA -0.149 3.969 4.120 -0.004 0.000 0.245 3029 V C 0.946 176.898 176.094 -0.237 0.000 1.046 3029 V CA 1.711 63.783 62.300 -0.380 0.000 1.065 3029 V CB -0.282 31.396 31.823 -0.241 0.000 0.703 3029 V HN 0.466 nan 8.190 nan 0.000 0.464 3030 N N -0.722 117.892 118.700 -0.143 0.000 2.171 3030 N HA 0.074 4.811 4.740 -0.004 0.000 0.212 3030 N C 0.099 175.572 175.510 -0.061 0.000 1.184 3030 N CA -0.033 52.958 53.050 -0.097 0.000 0.888 3030 N CB 0.523 38.965 38.487 -0.075 0.000 1.038 3030 N HN 0.239 nan 8.380 nan 0.000 0.517 3031 K N 0.823 121.195 120.400 -0.047 0.000 3.035 3031 K HA -0.216 4.101 4.320 -0.004 0.000 0.262 3031 K C -0.228 176.384 176.600 0.020 0.000 1.024 3031 K CA 0.899 57.179 56.287 -0.011 0.000 0.748 3031 K CB -2.120 30.364 32.500 -0.027 0.000 1.247 3031 K HN 0.610 nan 8.250 nan 0.000 0.482 3032 K N -0.876 119.548 120.400 0.040 0.000 2.443 3032 K HA 0.748 5.065 4.320 -0.004 0.000 0.251 3032 K C -0.773 175.921 176.600 0.158 0.000 0.972 3032 K CA -1.122 55.207 56.287 0.070 0.000 0.833 3032 K CB 1.940 34.450 32.500 0.018 0.000 1.317 3032 K HN -0.047 nan 8.250 nan 0.000 0.441 3033 F N 0.911 120.856 119.950 -0.010 0.000 2.615 3033 F HA 0.440 4.964 4.527 -0.006 0.000 0.312 3033 F C -1.708 174.093 175.800 0.001 0.000 1.119 3033 F CA -0.117 57.883 58.000 -0.000 0.000 0.979 3033 F CB 2.206 41.209 39.000 0.006 0.000 1.266 3033 F HN 0.818 nan 8.300 nan 0.000 0.444 3034 S N 4.443 119.696 115.700 -0.745 0.000 2.542 3034 S HA 0.436 4.903 4.470 -0.004 0.000 0.293 3034 S C -0.278 173.848 174.600 -0.790 0.000 1.089 3034 S CA -0.891 57.007 58.200 -0.503 0.000 0.961 3034 S CB 1.795 64.839 63.200 -0.260 0.000 1.062 3034 S HN 0.709 nan 8.310 nan 0.000 0.483 3035 N N 1.067 119.575 118.700 -0.320 0.000 2.409 3035 N HA -0.017 4.720 4.740 -0.004 0.000 0.179 3035 N C -0.138 175.319 175.510 -0.088 0.000 1.032 3035 N CA 0.626 53.594 53.050 -0.135 0.000 0.898 3035 N CB -0.181 38.341 38.487 0.058 0.000 0.971 3035 N HN 0.654 nan 8.380 nan 0.000 0.441 3036 Q N 0.279 120.023 119.800 -0.094 0.000 2.332 3036 Q HA 0.103 4.440 4.340 -0.004 0.000 0.263 3036 Q C -0.646 175.356 176.000 0.004 0.000 0.979 3036 Q CA 0.065 55.851 55.803 -0.029 0.000 0.885 3036 Q CB 0.461 29.170 28.738 -0.048 0.000 1.218 3036 Q HN 0.300 nan 8.270 nan 0.000 0.405 3037 Y N 2.101 122.362 120.300 -0.066 0.000 2.316 3037 Y HA 0.263 4.810 4.550 -0.005 0.000 0.331 3037 Y C -0.448 175.422 175.900 -0.051 0.000 1.083 3037 Y CA -0.459 57.609 58.100 -0.054 0.000 1.206 3037 Y CB 0.685 39.139 38.460 -0.011 0.000 1.195 3037 Y HN 0.442 nan 8.280 nan 0.000 0.497 3038 K N 6.036 126.083 120.400 -0.588 0.000 2.604 3038 K HA 0.625 4.942 4.320 -0.004 0.000 0.247 3038 K C -1.212 174.902 176.600 -0.810 0.000 0.956 3038 K CA -0.722 55.191 56.287 -0.623 0.000 0.896 3038 K CB 0.924 33.229 32.500 -0.325 0.000 1.131 3038 K HN 0.820 nan 8.250 nan 0.000 0.440 3039 A N 3.045 125.256 122.820 -1.015 0.000 2.511 3039 A HA 0.148 4.465 4.320 -0.004 0.000 0.242 3039 A C -0.047 177.310 177.584 -0.378 0.000 1.069 3039 A CA 0.285 51.981 52.037 -0.567 0.000 0.763 3039 A CB 0.146 19.010 19.000 -0.228 0.000 1.001 3039 A HN 0.724 nan 8.150 nan 0.000 0.498 3040 T N 3.114 117.572 114.554 -0.161 0.000 2.814 3040 T HA 0.415 4.763 4.350 -0.004 0.000 0.297 3040 T C 0.063 174.662 174.700 -0.168 0.000 0.956 3040 T CA 0.512 62.529 62.100 -0.139 0.000 1.123 3040 T CB -0.088 68.766 68.868 -0.023 0.000 0.902 3040 T HN 0.394 nan 8.240 nan 0.000 0.528 3041 I N 3.342 123.778 120.570 -0.225 0.000 2.355 3041 I HA 0.545 4.712 4.170 -0.004 0.000 0.288 3041 I C 0.926 177.015 176.117 -0.047 0.000 0.999 3041 I CA -0.252 60.944 61.300 -0.173 0.000 1.163 3041 I CB 0.973 38.789 38.000 -0.306 0.000 1.316 3041 I HN 0.904 nan 8.210 nan 0.000 0.454 3042 G N 4.640 113.470 108.800 0.051 0.000 2.828 3042 G HA2 0.067 4.024 3.960 -0.004 0.000 0.463 3042 G HA3 0.067 4.024 3.960 -0.004 0.000 0.463 3042 G C -0.701 174.197 174.900 -0.002 0.000 1.394 3042 G CA -0.313 44.816 45.100 0.049 0.000 0.862 3042 G HN 1.003 nan 8.290 nan 0.000 0.540 3043 A N 0.168 122.949 122.820 -0.064 0.000 2.324 3043 A HA 0.847 5.164 4.320 -0.004 0.000 0.330 3043 A C -0.103 177.430 177.584 -0.085 0.000 1.165 3043 A CA 0.670 52.597 52.037 -0.183 0.000 0.813 3043 A CB 1.895 20.415 19.000 -0.799 0.000 1.197 3043 A HN 1.390 nan 8.150 nan 0.000 0.484 3044 D N -0.686 119.638 120.400 -0.128 0.000 2.725 3044 D HA 0.594 5.231 4.640 -0.004 0.000 0.292 3044 D C -1.431 174.484 176.300 -0.642 0.000 1.288 3044 D CA -0.188 53.550 54.000 -0.437 0.000 0.784 3044 D CB 1.277 41.855 40.800 -0.371 0.000 1.308 3044 D HN 0.464 nan 8.370 nan 0.000 0.429 3045 F N -0.408 118.977 119.950 -0.942 0.000 2.611 3045 F HA 0.786 5.309 4.527 -0.006 0.000 0.324 3045 F C -1.426 174.104 175.800 -0.450 0.000 1.061 3045 F CA -0.952 56.548 58.000 -0.834 0.000 0.954 3045 F CB 1.040 39.218 39.000 -1.370 0.000 1.301 3045 F HN 0.172 nan 8.300 nan 0.000 0.482 3046 L N 1.020 122.202 121.223 -0.067 0.000 2.319 3046 L HA 0.691 5.028 4.340 -0.004 0.000 0.267 3046 L C -0.606 176.332 176.870 0.114 0.000 1.011 3046 L CA -0.812 54.002 54.840 -0.042 0.000 0.818 3046 L CB 2.582 44.595 42.059 -0.077 0.000 1.316 3046 L HN 0.797 nan 8.230 nan 0.000 0.432 3047 T N 1.408 116.006 114.554 0.073 0.000 2.863 3047 T HA 0.457 4.805 4.350 -0.004 0.000 0.285 3047 T C -0.862 173.826 174.700 -0.019 0.000 1.009 3047 T CA -0.691 61.447 62.100 0.064 0.000 0.989 3047 T CB 2.175 71.099 68.868 0.093 0.000 1.004 3047 T HN 0.400 nan 8.240 nan 0.000 0.455 3048 K N 1.852 122.236 120.400 -0.028 0.000 2.501 3048 K HA 0.342 4.659 4.320 -0.004 0.000 0.252 3048 K C -1.115 175.456 176.600 -0.050 0.000 0.934 3048 K CA -0.580 55.650 56.287 -0.095 0.000 0.797 3048 K CB 1.850 34.216 32.500 -0.223 0.000 1.270 3048 K HN 0.584 nan 8.250 nan 0.000 0.431 3049 E N 2.478 122.642 120.200 -0.060 0.000 2.227 3049 E HA 0.309 4.656 4.350 -0.004 0.000 0.282 3049 E C -0.595 175.988 176.600 -0.028 0.000 1.015 3049 E CA -0.783 55.601 56.400 -0.028 0.000 0.823 3049 E CB 1.663 31.347 29.700 -0.026 0.000 1.081 3049 E HN 0.393 nan 8.360 nan 0.000 0.396 3050 V N -0.389 119.530 119.914 0.009 0.000 3.114 3050 V HA 0.523 4.640 4.120 -0.004 0.000 0.308 3050 V C -0.601 175.513 176.094 0.033 0.000 1.168 3050 V CA -1.260 61.055 62.300 0.025 0.000 1.015 3050 V CB 2.131 34.002 31.823 0.081 0.000 1.050 3050 V HN 0.528 nan 8.190 nan 0.000 0.433 3051 M N 2.580 122.200 119.600 0.033 0.000 2.129 3051 M HA 0.552 5.029 4.480 -0.004 0.000 0.348 3051 M C -0.819 175.506 176.300 0.041 0.000 1.116 3051 M CA -0.408 54.910 55.300 0.030 0.000 1.022 3051 M CB 1.211 33.824 32.600 0.021 0.000 1.599 3051 M HN 0.613 nan 8.290 nan 0.000 0.449 3052 V N 4.020 123.956 119.914 0.037 0.000 2.357 3052 V HA 0.208 4.325 4.120 -0.004 0.000 0.284 3052 V C 0.018 176.129 176.094 0.029 0.000 1.018 3052 V CA -0.754 61.569 62.300 0.037 0.000 0.841 3052 V CB 1.086 32.931 31.823 0.037 0.000 0.991 3052 V HN 0.850 nan 8.190 nan 0.000 0.437 3053 D N 4.314 124.731 120.400 0.028 0.000 2.810 3053 D HA -0.219 4.418 4.640 -0.004 0.000 0.224 3053 D C 0.823 177.135 176.300 0.020 0.000 1.222 3053 D CA 1.546 55.560 54.000 0.024 0.000 0.698 3053 D CB -0.550 40.263 40.800 0.022 0.000 0.961 3053 D HN 1.019 nan 8.370 nan 0.000 0.403 3054 D N -1.163 119.249 120.400 0.020 0.000 3.077 3054 D HA -0.252 4.385 4.640 -0.004 0.000 0.212 3054 D C -0.038 176.271 176.300 0.016 0.000 1.125 3054 D CA 1.722 55.732 54.000 0.016 0.000 0.970 3054 D CB -0.440 40.368 40.800 0.014 0.000 1.110 3054 D HN 0.826 nan 8.370 nan 0.000 0.419 3055 R N -0.612 119.899 120.500 0.018 0.000 2.686 3055 R HA 0.648 4.985 4.340 -0.004 0.000 0.283 3055 R C -0.599 175.712 176.300 0.020 0.000 0.978 3055 R CA -1.217 54.893 56.100 0.018 0.000 0.897 3055 R CB 1.389 31.700 30.300 0.017 0.000 1.192 3055 R HN 0.068 nan 8.270 nan 0.000 0.457 3056 L N 3.447 124.680 121.223 0.017 0.000 2.319 3056 L HA 0.410 4.748 4.340 -0.004 0.000 0.280 3056 L C -0.578 176.304 176.870 0.020 0.000 1.099 3056 L CA -0.041 54.809 54.840 0.016 0.000 0.828 3056 L CB 1.381 43.446 42.059 0.011 0.000 1.150 3056 L HN 0.641 nan 8.230 nan 0.000 0.442 3057 V N 1.086 121.015 119.914 0.025 0.000 3.130 3057 V HA 0.690 4.807 4.120 -0.004 0.000 0.310 3057 V C -0.247 175.866 176.094 0.030 0.000 1.158 3057 V CA -0.550 61.768 62.300 0.030 0.000 1.029 3057 V CB 1.892 33.739 31.823 0.039 0.000 1.057 3057 V HN 0.686 nan 8.190 nan 0.000 0.436 3058 T N 4.643 119.215 114.554 0.031 0.000 2.758 3058 T HA 0.566 4.913 4.350 -0.004 0.000 0.285 3058 T C -0.290 174.437 174.700 0.046 0.000 0.981 3058 T CA -0.298 61.819 62.100 0.028 0.000 0.965 3058 T CB 0.893 69.772 68.868 0.018 0.000 0.927 3058 T HN 0.648 nan 8.240 nan 0.000 0.448 3059 M N 3.427 123.065 119.600 0.062 0.000 2.129 3059 M HA 0.306 4.783 4.480 -0.004 0.000 0.348 3059 M C -0.064 176.290 176.300 0.090 0.000 1.116 3059 M CA -0.381 54.981 55.300 0.104 0.000 1.022 3059 M CB 1.503 34.204 32.600 0.168 0.000 1.599 3059 M HN 0.581 nan 8.290 nan 0.000 0.449 3060 Q N 4.303 124.156 119.800 0.089 0.000 2.368 3060 Q HA 0.523 4.860 4.340 -0.004 0.000 0.256 3060 Q C -1.389 174.712 176.000 0.169 0.000 0.980 3060 Q CA -0.296 55.526 55.803 0.031 0.000 0.887 3060 Q CB 1.011 29.691 28.738 -0.095 0.000 1.221 3060 Q HN 0.680 nan 8.270 nan 0.000 0.458 3061 I N 4.116 124.776 120.570 0.149 0.000 2.328 3061 I HA 0.260 4.427 4.170 -0.004 0.000 0.287 3061 I C -0.982 175.235 176.117 0.167 0.000 1.012 3061 I CA -0.670 60.768 61.300 0.231 0.000 1.195 3061 I CB 0.716 38.841 38.000 0.208 0.000 1.350 3061 I HN 0.547 nan 8.210 nan 0.000 0.464 3062 W N 5.388 126.787 121.300 0.166 0.000 2.331 3062 W HA 0.298 4.955 4.660 -0.004 0.000 0.306 3062 W C 0.221 176.779 176.519 0.065 0.000 1.162 3062 W CA -0.117 57.299 57.345 0.118 0.000 1.232 3062 W CB 0.646 30.169 29.460 0.105 0.000 1.235 3062 W HN 0.339 nan 8.180 nan 0.000 0.479 3063 D N 1.907 122.402 120.400 0.157 0.000 2.193 3063 D HA 0.506 5.143 4.640 -0.004 0.000 0.249 3063 D C -0.136 176.211 176.300 0.079 0.000 1.034 3063 D CA -0.077 53.982 54.000 0.098 0.000 0.902 3063 D CB 1.334 42.149 40.800 0.025 0.000 1.182 3063 D HN 0.312 nan 8.370 nan 0.000 0.436 3064 T N -0.865 113.739 114.554 0.082 0.000 2.901 3064 T HA 0.766 5.113 4.350 -0.004 0.000 0.293 3064 T C -0.476 174.289 174.700 0.109 0.000 1.084 3064 T CA -1.065 61.091 62.100 0.094 0.000 1.008 3064 T CB 1.279 70.249 68.868 0.170 0.000 1.170 3064 T HN 0.381 nan 8.240 nan 0.000 0.509 3065 A N 0.412 123.331 122.820 0.165 0.000 2.354 3065 A HA 0.631 4.948 4.320 -0.004 0.000 0.281 3065 A C 1.410 179.157 177.584 0.273 0.000 1.174 3065 A CA -0.143 52.027 52.037 0.221 0.000 0.828 3065 A CB -0.201 18.966 19.000 0.279 0.000 1.099 3065 A HN 1.199 nan 8.150 nan 0.000 0.516 3066 G N 1.438 110.390 108.800 0.252 0.000 2.430 3066 G HA2 0.017 3.975 3.960 -0.004 0.000 0.216 3066 G HA3 0.017 3.975 3.960 -0.004 0.000 0.216 3066 G C 0.649 175.766 174.900 0.361 0.000 1.146 3066 G CA 0.156 45.426 45.100 0.284 0.000 0.793 3066 G HN 0.773 nan 8.290 nan 0.000 0.537 3067 Q N 0.494 120.493 119.800 0.330 0.000 2.288 3067 Q HA 0.194 4.531 4.340 -0.004 0.000 0.258 3067 Q C 0.600 176.707 176.000 0.177 0.000 0.957 3067 Q CA -0.231 55.706 55.803 0.224 0.000 0.919 3067 Q CB 1.470 30.306 28.738 0.163 0.000 1.185 3067 Q HN 0.426 nan 8.270 nan 0.000 0.408 3068 E N 2.427 122.699 120.200 0.120 0.000 2.130 3068 E HA -0.269 4.078 4.350 -0.004 0.000 0.196 3068 E C 1.802 178.425 176.600 0.038 0.000 0.998 3068 E CA 1.339 57.797 56.400 0.097 0.000 0.806 3068 E CB 0.013 29.743 29.700 0.051 0.000 0.738 3068 E HN 0.547 nan 8.360 nan 0.000 0.459 3069 R N 0.177 120.615 120.500 -0.104 0.000 2.193 3069 R HA -0.108 4.229 4.340 -0.004 0.000 0.229 3069 R C 1.230 177.475 176.300 -0.091 0.000 1.110 3069 R CA 1.228 57.212 56.100 -0.194 0.000 0.988 3069 R CB -0.246 29.788 30.300 -0.443 0.000 0.871 3069 R HN 0.086 nan 8.270 nan 0.000 0.458 3070 F N 1.344 121.351 119.950 0.095 0.000 2.695 3070 F HA 0.313 4.837 4.527 -0.004 0.000 0.303 3070 F C 0.368 176.229 175.800 0.101 0.000 1.091 3070 F CA -0.657 57.394 58.000 0.085 0.000 1.300 3070 F CB -0.036 39.012 39.000 0.080 0.000 1.071 3070 F HN -0.040 nan 8.300 nan 0.000 0.578 3071 Q N 0.215 120.184 119.800 0.283 0.000 2.288 3071 Q HA 0.319 4.656 4.340 -0.004 0.000 0.254 3071 Q C 0.421 176.545 176.000 0.207 0.000 0.932 3071 Q CA -0.202 55.751 55.803 0.250 0.000 0.902 3071 Q CB 1.243 30.134 28.738 0.256 0.000 1.203 3071 Q HN 0.061 nan 8.270 nan 0.000 0.415 3072 S N 1.550 117.373 115.700 0.205 0.000 2.655 3072 S HA 0.221 4.688 4.470 -0.004 0.000 0.265 3072 S C 1.041 175.753 174.600 0.186 0.000 1.240 3072 S CA -0.547 57.758 58.200 0.175 0.000 0.986 3072 S CB 0.503 63.802 63.200 0.165 0.000 0.985 3072 S HN 0.537 nan 8.310 nan 0.000 0.562 3073 L N 0.616 121.930 121.223 0.151 0.000 2.375 3073 L HA 0.221 4.558 4.340 -0.004 0.000 0.215 3073 L C 1.541 178.504 176.870 0.154 0.000 1.108 3073 L CA 0.070 54.990 54.840 0.133 0.000 0.830 3073 L CB -0.649 41.466 42.059 0.094 0.000 0.959 3073 L HN 0.703 nan 8.230 nan 0.000 0.457 3074 G N 0.173 109.085 108.800 0.186 0.000 2.365 3074 G HA2 0.312 4.270 3.960 -0.004 0.000 0.249 3074 G HA3 0.312 4.270 3.960 -0.004 0.000 0.249 3074 G C 0.485 175.571 174.900 0.309 0.000 1.288 3074 G CA 0.221 45.448 45.100 0.213 0.000 0.887 3074 G HN 0.112 nan 8.290 nan 0.000 0.524 3075 V N -0.574 119.455 119.914 0.191 0.000 3.199 3075 V HA 0.509 4.627 4.120 -0.004 0.000 0.331 3075 V C 1.640 177.686 176.094 -0.080 0.000 1.446 3075 V CA 0.654 63.005 62.300 0.084 0.000 1.120 3075 V CB 0.063 31.899 31.823 0.022 0.000 1.051 3075 V HN 0.800 nan 8.190 nan 0.000 0.495 3076 A N 1.481 124.314 122.820 0.021 0.000 2.067 3076 A HA -0.000 4.317 4.320 -0.004 0.000 0.219 3076 A C 1.742 179.257 177.584 -0.115 0.000 1.158 3076 A CA 1.760 53.779 52.037 -0.031 0.000 0.661 3076 A CB -0.771 18.253 19.000 0.041 0.000 0.801 3076 A HN 1.062 nan 8.150 nan 0.000 0.452 3077 F N -2.356 117.461 119.950 -0.221 0.000 2.333 3077 F HA -0.097 4.427 4.527 -0.005 0.000 0.300 3077 F C 1.742 177.170 175.800 -0.620 0.000 1.083 3077 F CA 0.777 58.394 58.000 -0.639 0.000 1.395 3077 F CB -0.778 37.481 39.000 -1.235 0.000 1.056 3077 F HN 0.200 nan 8.300 nan 0.000 0.529 3078 Y N 1.025 120.739 120.300 -0.978 0.000 2.373 3078 Y HA 0.100 4.648 4.550 -0.004 0.000 0.293 3078 Y C 1.253 176.898 175.900 -0.426 0.000 1.129 3078 Y CA 0.381 58.052 58.100 -0.716 0.000 1.226 3078 Y CB -0.246 37.745 38.460 -0.781 0.000 1.000 3078 Y HN -0.110 nan 8.280 nan 0.000 0.549 3079 R N 0.259 120.648 120.500 -0.185 0.000 2.537 3079 R HA 0.205 4.543 4.340 -0.004 0.000 0.280 3079 R C 1.174 177.431 176.300 -0.073 0.000 1.058 3079 R CA 0.885 56.904 56.100 -0.134 0.000 1.057 3079 R CB 0.024 30.259 30.300 -0.109 0.000 0.973 3079 R HN 0.469 nan 8.270 nan 0.000 0.438 3080 G N 1.116 109.899 108.800 -0.029 0.000 2.179 3080 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.260 3080 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.260 3080 G C 0.318 175.273 174.900 0.093 0.000 0.977 3080 G CA 0.010 45.130 45.100 0.034 0.000 0.641 3080 G HN 0.894 nan 8.290 nan 0.000 0.533 3081 A N -0.021 122.868 122.820 0.117 0.000 2.520 3081 A HA 0.491 4.809 4.320 -0.004 0.000 0.235 3081 A C 1.125 178.945 177.584 0.394 0.000 1.065 3081 A CA 1.056 53.246 52.037 0.256 0.000 0.764 3081 A CB 0.285 19.544 19.000 0.432 0.000 1.002 3081 A HN 0.258 nan 8.150 nan 0.000 0.502 3082 D N -0.507 120.064 120.400 0.285 0.000 2.392 3082 D HA 0.165 4.802 4.640 -0.004 0.000 0.206 3082 D C -0.082 176.177 176.300 -0.068 0.000 1.046 3082 D CA 0.672 54.753 54.000 0.134 0.000 0.865 3082 D CB 0.543 41.375 40.800 0.054 0.000 0.969 3082 D HN 0.470 nan 8.370 nan 0.000 0.509 3083 C N 0.350 119.683 119.300 0.055 0.000 3.171 3083 C HA 0.536 4.993 4.460 -0.004 0.000 0.336 3083 C C -1.384 173.553 174.990 -0.090 0.000 1.198 3083 C CA -0.928 57.999 59.018 -0.152 0.000 1.319 3083 C CB 0.942 28.600 27.740 -0.136 0.000 1.682 3083 C HN 0.351 nan 8.230 nan 0.000 0.497 3084 C N 5.326 124.447 119.300 -0.298 0.000 2.369 3084 C HA 0.838 5.296 4.460 -0.004 0.000 0.322 3084 C C -0.666 174.288 174.990 -0.059 0.000 1.258 3084 C CA -0.146 58.642 59.018 -0.383 0.000 1.487 3084 C CB 0.131 27.161 27.740 -1.184 0.000 2.165 3084 C HN 0.790 nan 8.230 nan 0.000 0.483 3085 V N 7.634 127.564 119.914 0.028 0.000 2.398 3085 V HA 0.451 4.569 4.120 -0.004 0.000 0.286 3085 V C -0.118 176.049 176.094 0.122 0.000 1.026 3085 V CA -0.308 62.026 62.300 0.058 0.000 0.868 3085 V CB 1.434 33.237 31.823 -0.034 0.000 0.982 3085 V HN 0.767 nan 8.190 nan 0.000 0.443 3086 L N 5.686 127.025 121.223 0.192 0.000 2.287 3086 L HA 0.648 4.985 4.340 -0.004 0.000 0.287 3086 L C -0.620 176.358 176.870 0.180 0.000 1.022 3086 L CA -0.618 54.336 54.840 0.190 0.000 0.814 3086 L CB 1.811 44.047 42.059 0.294 0.000 1.217 3086 L HN 0.360 nan 8.230 nan 0.000 0.420 3087 V N 3.750 123.716 119.914 0.088 0.000 2.555 3087 V HA 0.562 4.679 4.120 -0.004 0.000 0.302 3087 V C -0.365 175.843 176.094 0.191 0.000 1.038 3087 V CA -0.596 61.766 62.300 0.102 0.000 0.887 3087 V CB 1.611 33.444 31.823 0.016 0.000 0.991 3087 V HN 0.594 nan 8.190 nan 0.000 0.434 3088 F N 0.767 120.766 119.950 0.082 0.000 2.650 3088 F HA 0.807 5.332 4.527 -0.004 0.000 0.320 3088 F C -0.873 174.990 175.800 0.104 0.000 1.091 3088 F CA -1.125 56.933 58.000 0.096 0.000 0.962 3088 F CB 1.689 40.778 39.000 0.147 0.000 1.363 3088 F HN 0.416 nan 8.300 nan 0.000 0.482 3089 D N 1.415 121.931 120.400 0.194 0.000 2.280 3089 D HA 0.231 4.868 4.640 -0.004 0.000 0.236 3089 D C 1.003 177.393 176.300 0.151 0.000 1.082 3089 D CA -0.479 53.550 54.000 0.048 0.000 0.834 3089 D CB 2.082 42.940 40.800 0.098 0.000 1.100 3089 D HN 0.663 nan 8.370 nan 0.000 0.486 3090 V N 2.172 122.072 119.914 -0.023 0.000 3.026 3090 V HA -0.111 4.007 4.120 -0.004 0.000 0.265 3090 V C 1.588 177.747 176.094 0.108 0.000 1.121 3090 V CA 2.082 64.447 62.300 0.109 0.000 1.142 3090 V CB -1.337 30.496 31.823 0.016 0.000 0.730 3090 V HN 0.688 nan 8.190 nan 0.000 0.503 3091 T N -2.494 112.106 114.554 0.077 0.000 3.060 3091 T HA 0.541 4.889 4.350 -0.004 0.000 0.249 3091 T C 0.737 175.484 174.700 0.077 0.000 1.079 3091 T CA 0.522 62.659 62.100 0.061 0.000 1.013 3091 T CB 0.067 68.957 68.868 0.037 0.000 0.975 3091 T HN 1.041 nan 8.240 nan 0.000 0.518 3092 A N 2.150 125.042 122.820 0.120 0.000 2.586 3092 A HA 0.692 5.010 4.320 -0.004 0.000 0.320 3092 A C -1.948 175.731 177.584 0.158 0.000 1.281 3092 A CA -1.611 50.497 52.037 0.118 0.000 0.775 3092 A CB 1.266 20.330 19.000 0.108 0.000 1.122 3092 A HN 0.068 nan 8.150 nan 0.000 0.470 3093 P HA -0.191 nan 4.420 nan 0.000 0.217 3093 P C 1.154 178.526 177.300 0.119 0.000 1.151 3093 P CA 1.334 64.504 63.100 0.116 0.000 0.849 3093 P CB 0.245 31.985 31.700 0.066 0.000 0.787 3094 N N -1.255 117.499 118.700 0.090 0.000 2.205 3094 N HA -0.116 4.621 4.740 -0.004 0.000 0.186 3094 N C 1.661 177.220 175.510 0.082 0.000 1.015 3094 N CA 1.999 55.089 53.050 0.066 0.000 0.862 3094 N CB -1.181 37.339 38.487 0.056 0.000 0.986 3094 N HN 0.325 nan 8.380 nan 0.000 0.429 3095 T N -2.442 112.198 114.554 0.143 0.000 3.023 3095 T HA -0.037 4.310 4.350 -0.004 0.000 0.266 3095 T C 1.779 176.563 174.700 0.139 0.000 1.093 3095 T CA 0.239 62.453 62.100 0.191 0.000 1.129 3095 T CB -0.517 68.503 68.868 0.255 0.000 0.899 3095 T HN 0.212 nan 8.240 nan 0.000 0.491 3096 F N 1.862 121.740 119.950 -0.120 0.000 2.234 3096 F HA 0.272 4.796 4.527 -0.005 0.000 0.296 3096 F C 2.227 177.734 175.800 -0.489 0.000 1.089 3096 F CA 0.633 58.295 58.000 -0.564 0.000 1.343 3096 F CB 0.015 38.578 39.000 -0.728 0.000 1.040 3096 F HN -0.019 nan 8.300 nan 0.000 0.498 3097 K N -0.285 119.912 120.400 -0.339 0.000 2.211 3097 K HA -0.105 4.213 4.320 -0.004 0.000 0.203 3097 K C 1.689 178.094 176.600 -0.324 0.000 1.050 3097 K CA 1.644 57.712 56.287 -0.364 0.000 0.945 3097 K CB -0.370 32.054 32.500 -0.128 0.000 0.732 3097 K HN 0.388 nan 8.250 nan 0.000 0.451 3098 T N -1.096 113.337 114.554 -0.201 0.000 3.129 3098 T HA 0.127 4.475 4.350 -0.004 0.000 0.251 3098 T C 1.638 176.290 174.700 -0.079 0.000 1.117 3098 T CA 0.051 62.078 62.100 -0.122 0.000 1.034 3098 T CB -0.169 68.709 68.868 0.016 0.000 0.968 3098 T HN 0.040 nan 8.240 nan 0.000 0.526 3099 L N 0.911 121.957 121.223 -0.295 0.000 2.079 3099 L HA -0.100 4.237 4.340 -0.004 0.000 0.210 3099 L C 2.597 179.462 176.870 -0.008 0.000 1.081 3099 L CA 1.468 56.142 54.840 -0.276 0.000 0.752 3099 L CB -0.557 40.822 42.059 -1.134 0.000 0.896 3099 L HN 0.260 nan 8.230 nan 0.000 0.433 3100 D N -0.394 119.998 120.400 -0.012 0.000 2.144 3100 D HA -0.139 4.499 4.640 -0.004 0.000 0.200 3100 D C 2.375 178.707 176.300 0.054 0.000 0.978 3100 D CA 1.719 55.826 54.000 0.178 0.000 0.833 3100 D CB 0.115 41.001 40.800 0.143 0.000 0.961 3100 D HN 0.370 nan 8.370 nan 0.000 0.470 3101 S N -0.602 115.061 115.700 -0.062 0.000 2.383 3101 S HA -0.164 4.304 4.470 -0.004 0.000 0.227 3101 S C 2.039 176.557 174.600 -0.137 0.000 1.026 3101 S CA 0.499 58.600 58.200 -0.164 0.000 0.981 3101 S CB -0.927 62.081 63.200 -0.319 0.000 0.818 3101 S HN 0.380 nan 8.310 nan 0.000 0.472 3102 W N 1.888 123.225 121.300 0.062 0.000 2.436 3102 W HA 0.235 4.893 4.660 -0.002 0.000 0.284 3102 W C 2.970 179.609 176.519 0.200 0.000 1.225 3102 W CA 0.429 57.856 57.345 0.137 0.000 1.271 3102 W CB -0.112 29.434 29.460 0.144 0.000 1.114 3102 W HN 0.257 nan 8.180 nan 0.000 0.559 3103 R N 0.759 121.473 120.500 0.357 0.000 2.075 3103 R HA -0.160 4.178 4.340 -0.004 0.000 0.232 3103 R C 1.557 178.005 176.300 0.248 0.000 1.126 3103 R CA 2.147 58.387 56.100 0.233 0.000 0.963 3103 R CB -0.436 29.841 30.300 -0.038 0.000 0.858 3103 R HN 0.012 nan 8.270 nan 0.000 0.435 3104 D N 0.157 120.637 120.400 0.134 0.000 2.117 3104 D HA -0.172 4.465 4.640 -0.004 0.000 0.198 3104 D C 1.734 178.068 176.300 0.057 0.000 0.982 3104 D CA 1.253 55.294 54.000 0.068 0.000 0.828 3104 D CB -0.211 40.589 40.800 0.001 0.000 0.967 3104 D HN 0.312 nan 8.370 nan 0.000 0.464 3105 E N 0.163 120.409 120.200 0.077 0.000 2.077 3105 E HA -0.184 4.163 4.350 -0.004 0.000 0.193 3105 E C 1.889 178.486 176.600 -0.005 0.000 0.989 3105 E CA 0.778 57.193 56.400 0.025 0.000 0.800 3105 E CB -0.547 29.211 29.700 0.097 0.000 0.746 3105 E HN 0.276 nan 8.360 nan 0.000 0.452 3106 F N 0.619 120.633 119.950 0.107 0.000 2.095 3106 F HA -0.128 4.397 4.527 -0.004 0.000 0.298 3106 F C 1.856 177.600 175.800 -0.095 0.000 1.104 3106 F CA 1.618 59.659 58.000 0.068 0.000 1.232 3106 F CB -0.231 38.971 39.000 0.337 0.000 0.987 3106 F HN 0.052 nan 8.300 nan 0.000 0.475 3107 L N -0.133 121.136 121.223 0.077 0.000 2.083 3107 L HA -0.240 4.097 4.340 -0.004 0.000 0.209 3107 L C 2.472 179.187 176.870 -0.258 0.000 1.083 3107 L CA 1.379 56.170 54.840 -0.082 0.000 0.752 3107 L CB -0.690 41.423 42.059 0.090 0.000 0.899 3107 L HN 0.218 nan 8.230 nan 0.000 0.433 3108 I N -0.858 119.576 120.570 -0.227 0.000 2.202 3108 I HA -0.253 3.915 4.170 -0.004 0.000 0.242 3108 I C 2.684 178.580 176.117 -0.368 0.000 1.091 3108 I CA 0.995 62.149 61.300 -0.243 0.000 1.368 3108 I CB -0.232 37.657 38.000 -0.186 0.000 1.058 3108 I HN 0.330 nan 8.210 nan 0.000 0.410 3109 Q N 0.439 119.899 119.800 -0.566 0.000 2.083 3109 Q HA -0.038 4.299 4.340 -0.004 0.000 0.198 3109 Q C 2.314 177.896 176.000 -0.697 0.000 0.969 3109 Q CA 1.725 57.076 55.803 -0.753 0.000 0.838 3109 Q CB -0.356 27.527 28.738 -1.425 0.000 0.900 3109 Q HN 0.538 nan 8.270 nan 0.000 0.436 3110 A N 0.061 122.368 122.820 -0.854 0.000 2.081 3110 A HA 0.057 4.374 4.320 -0.004 0.000 0.214 3110 A C 1.157 178.455 177.584 -0.476 0.000 1.158 3110 A CA 0.749 52.351 52.037 -0.725 0.000 0.724 3110 A CB 0.006 18.237 19.000 -1.283 0.000 0.826 3110 A HN 0.205 nan 8.150 nan 0.000 0.463 3111 S N 0.381 115.828 115.700 -0.422 0.000 3.550 3111 S HA -0.094 4.373 4.470 -0.004 0.000 0.372 3111 S C -1.874 172.602 174.600 -0.205 0.000 0.966 3111 S CA 0.419 58.465 58.200 -0.257 0.000 1.229 3111 S CB -1.130 61.953 63.200 -0.195 0.000 0.917 3111 S HN 0.631 nan 8.310 nan 0.000 0.496 3112 P HA 0.234 nan 4.420 nan 0.000 0.271 3112 P C 0.955 178.220 177.300 -0.058 0.000 1.218 3112 P CA -0.559 62.458 63.100 -0.138 0.000 0.780 3112 P CB 0.619 32.178 31.700 -0.235 0.000 0.901 3113 R N 1.210 121.685 120.500 -0.041 0.000 2.096 3113 R HA -0.096 4.242 4.340 -0.004 0.000 0.235 3113 R C 0.529 176.802 176.300 -0.045 0.000 1.127 3113 R CA 1.364 57.425 56.100 -0.066 0.000 0.968 3113 R CB -0.752 29.456 30.300 -0.152 0.000 0.861 3113 R HN 0.568 nan 8.270 nan 0.000 0.440 3114 D N 0.372 120.769 120.400 -0.006 0.000 2.456 3114 D HA 0.144 4.782 4.640 -0.004 0.000 0.287 3114 D C -1.674 174.683 176.300 0.095 0.000 1.186 3114 D CA -2.302 51.708 54.000 0.016 0.000 0.916 3114 D CB 0.988 41.779 40.800 -0.015 0.000 1.029 3114 D HN -0.080 nan 8.370 nan 0.000 0.498 3115 P HA -0.171 nan 4.420 nan 0.000 0.216 3115 P C 0.955 178.392 177.300 0.228 0.000 1.150 3115 P CA 0.923 64.125 63.100 0.171 0.000 0.843 3115 P CB 0.583 32.346 31.700 0.105 0.000 0.787 3116 E N -0.615 119.661 120.200 0.126 0.000 2.347 3116 E HA -0.053 4.295 4.350 -0.004 0.000 0.196 3116 E C 1.307 177.975 176.600 0.112 0.000 1.008 3116 E CA 0.546 57.004 56.400 0.097 0.000 0.852 3116 E CB -0.517 29.196 29.700 0.021 0.000 0.783 3116 E HN 0.350 nan 8.360 nan 0.000 0.505 3117 N N -0.379 118.393 118.700 0.120 0.000 2.205 3117 N HA -0.002 4.735 4.740 -0.004 0.000 0.201 3117 N C -0.054 175.511 175.510 0.092 0.000 1.128 3117 N CA -0.186 52.912 53.050 0.081 0.000 0.867 3117 N CB 0.237 38.742 38.487 0.030 0.000 0.996 3117 N HN 0.058 nan 8.380 nan 0.000 0.503 3118 F N 3.888 123.870 119.950 0.053 0.000 2.572 3118 F HA 0.178 4.703 4.527 -0.003 0.000 0.370 3118 F C -1.852 173.892 175.800 -0.093 0.000 1.103 3118 F CA -1.768 56.215 58.000 -0.028 0.000 1.286 3118 F CB 0.622 39.603 39.000 -0.030 0.000 1.105 3118 F HN -0.067 nan 8.300 nan 0.000 0.583 3119 P HA 0.123 nan 4.420 nan 0.000 0.269 3119 P C -1.251 175.764 177.300 -0.475 0.000 1.252 3119 P CA 0.489 63.253 63.100 -0.560 0.000 0.780 3119 P CB -0.075 31.289 31.700 -0.559 0.000 0.829 3120 F N 2.017 121.951 119.950 -0.026 0.000 2.538 3120 F HA 0.549 5.074 4.527 -0.004 0.000 0.325 3120 F C 0.245 176.073 175.800 0.047 0.000 1.066 3120 F CA -0.868 57.151 58.000 0.031 0.000 0.946 3120 F CB 1.894 40.949 39.000 0.092 0.000 1.199 3120 F HN -0.021 nan 8.300 nan 0.000 0.473 3121 V N 2.831 122.903 119.914 0.264 0.000 2.638 3121 V HA 0.509 4.626 4.120 -0.004 0.000 0.306 3121 V C -0.926 175.340 176.094 0.288 0.000 1.052 3121 V CA -0.861 61.581 62.300 0.236 0.000 0.885 3121 V CB 2.091 33.975 31.823 0.102 0.000 0.999 3121 V HN 0.487 nan 8.190 nan 0.000 0.424 3122 V N 5.894 126.041 119.914 0.388 0.000 2.435 3122 V HA 0.550 4.667 4.120 -0.004 0.000 0.290 3122 V C -0.368 175.992 176.094 0.444 0.000 1.030 3122 V CA -0.518 62.063 62.300 0.468 0.000 0.881 3122 V CB 1.680 33.888 31.823 0.641 0.000 0.983 3122 V HN 0.631 nan 8.190 nan 0.000 0.445 3123 L N 4.104 125.506 121.223 0.298 0.000 2.349 3123 L HA 0.672 5.009 4.340 -0.004 0.000 0.278 3123 L C 0.610 177.428 176.870 -0.087 0.000 0.996 3123 L CA -0.501 54.397 54.840 0.097 0.000 0.825 3123 L CB 1.819 43.863 42.059 -0.025 0.000 1.243 3123 L HN 0.760 nan 8.230 nan 0.000 0.412 3124 G N 1.550 110.197 108.800 -0.254 0.000 2.475 3124 G HA2 0.254 4.211 3.960 -0.004 0.000 0.322 3124 G HA3 0.254 4.211 3.960 -0.004 0.000 0.322 3124 G C -0.483 174.120 174.900 -0.495 0.000 1.044 3124 G CA -0.242 44.312 45.100 -0.910 0.000 1.047 3124 G HN 0.577 nan 8.290 nan 0.000 0.436 3125 N N 1.219 119.657 118.700 -0.438 0.000 2.458 3125 N HA 0.341 5.079 4.740 -0.004 0.000 0.271 3125 N C 0.594 176.017 175.510 -0.144 0.000 1.210 3125 N CA -0.535 52.392 53.050 -0.204 0.000 0.978 3125 N CB 0.539 38.959 38.487 -0.113 0.000 1.206 3125 N HN 0.462 nan 8.380 nan 0.000 0.536 3126 K N 0.266 120.617 120.400 -0.082 0.000 3.218 3126 K HA -0.121 4.196 4.320 -0.004 0.000 0.276 3126 K C 0.721 177.287 176.600 -0.056 0.000 1.173 3126 K CA 0.767 57.023 56.287 -0.052 0.000 0.812 3126 K CB -2.135 30.351 32.500 -0.022 0.000 1.275 3126 K HN 0.653 nan 8.250 nan 0.000 0.504 3127 I N -1.529 118.999 120.570 -0.069 0.000 3.083 3127 I HA -0.146 4.021 4.170 -0.004 0.000 0.273 3127 I C 1.730 177.820 176.117 -0.045 0.000 1.297 3127 I CA 1.454 62.723 61.300 -0.053 0.000 1.452 3127 I CB -0.306 37.660 38.000 -0.056 0.000 1.078 3127 I HN 0.184 nan 8.210 nan 0.000 0.484 3128 D N 1.826 122.192 120.400 -0.057 0.000 2.347 3128 D HA -0.025 4.612 4.640 -0.004 0.000 0.215 3128 D C 0.890 177.167 176.300 -0.037 0.000 0.976 3128 D CA 0.237 54.204 54.000 -0.056 0.000 0.884 3128 D CB 0.040 40.787 40.800 -0.088 0.000 0.915 3128 D HN 0.418 nan 8.370 nan 0.000 0.526 3129 L N 1.710 122.917 121.223 -0.027 0.000 2.350 3129 L HA 0.126 4.463 4.340 -0.004 0.000 0.275 3129 L C 1.998 178.863 176.870 -0.007 0.000 1.099 3129 L CA -0.502 54.331 54.840 -0.012 0.000 0.808 3129 L CB 1.601 43.660 42.059 -0.002 0.000 1.149 3129 L HN 0.005 nan 8.230 nan 0.000 0.442 3130 E N 1.857 122.056 120.200 -0.002 0.000 2.208 3130 E HA -0.149 4.198 4.350 -0.004 0.000 0.193 3130 E C 0.292 176.894 176.600 0.004 0.000 0.988 3130 E CA 0.614 57.014 56.400 -0.000 0.000 0.828 3130 E CB -0.112 29.588 29.700 0.001 0.000 0.763 3130 E HN 0.726 nan 8.360 nan 0.000 0.478 3131 N N 2.100 120.805 118.700 0.007 0.000 3.052 3131 N HA 0.004 4.741 4.740 -0.004 0.000 0.302 3131 N C -0.386 175.133 175.510 0.015 0.000 1.332 3131 N CA -0.245 52.812 53.050 0.011 0.000 1.129 3131 N CB -0.085 38.410 38.487 0.013 0.000 1.436 3131 N HN 0.090 nan 8.380 nan 0.000 0.536 3132 R N 0.583 121.090 120.500 0.013 0.000 2.538 3132 R HA -0.024 4.314 4.340 -0.004 0.000 0.282 3132 R C 0.320 176.632 176.300 0.019 0.000 1.009 3132 R CA 0.646 56.757 56.100 0.018 0.000 1.063 3132 R CB 0.513 30.822 30.300 0.014 0.000 0.945 3132 R HN 0.364 nan 8.270 nan 0.000 0.414 3133 Q N 2.498 122.314 119.800 0.028 0.000 2.157 3133 Q HA 0.177 4.514 4.340 -0.004 0.000 0.235 3133 Q C -0.818 175.179 176.000 -0.006 0.000 0.803 3133 Q CA -0.172 55.641 55.803 0.016 0.000 0.967 3133 Q CB 1.688 30.441 28.738 0.024 0.000 1.150 3133 Q HN 0.354 nan 8.270 nan 0.000 0.482 3134 V N 1.673 121.588 119.914 0.000 0.000 2.357 3134 V HA 0.521 4.638 4.120 -0.004 0.000 0.284 3134 V C -0.020 176.022 176.094 -0.086 0.000 1.018 3134 V CA -0.757 61.481 62.300 -0.104 0.000 0.841 3134 V CB 1.202 32.958 31.823 -0.112 0.000 0.991 3134 V HN 0.223 nan 8.190 nan 0.000 0.437 3135 A N 3.922 126.666 122.820 -0.128 0.000 2.445 3135 A HA 0.359 4.676 4.320 -0.004 0.000 0.242 3135 A C 1.480 179.026 177.584 -0.064 0.000 1.075 3135 A CA 0.290 52.285 52.037 -0.071 0.000 0.777 3135 A CB 0.200 19.160 19.000 -0.066 0.000 1.013 3135 A HN 0.869 nan 8.150 nan 0.000 0.493 3136 T N 1.189 115.756 114.554 0.022 0.000 2.684 3136 T HA -0.167 4.181 4.350 -0.004 0.000 0.267 3136 T C 1.940 176.655 174.700 0.024 0.000 1.036 3136 T CA 1.912 64.073 62.100 0.101 0.000 1.148 3136 T CB -0.187 68.759 68.868 0.130 0.000 0.863 3136 T HN 0.756 nan 8.240 nan 0.000 0.436 3137 K N 0.868 121.267 120.400 -0.003 0.000 2.097 3137 K HA -0.109 4.209 4.320 -0.004 0.000 0.206 3137 K C 2.509 179.085 176.600 -0.040 0.000 1.049 3137 K CA 1.123 57.402 56.287 -0.015 0.000 0.933 3137 K CB -0.081 32.411 32.500 -0.014 0.000 0.717 3137 K HN 0.178 nan 8.250 nan 0.000 0.442 3138 R N 0.094 120.543 120.500 -0.085 0.000 2.073 3138 R HA -0.110 4.227 4.340 -0.004 0.000 0.234 3138 R C 2.120 178.347 176.300 -0.121 0.000 1.134 3138 R CA 1.420 57.457 56.100 -0.105 0.000 0.952 3138 R CB -0.298 29.881 30.300 -0.201 0.000 0.850 3138 R HN 0.263 nan 8.270 nan 0.000 0.433 3139 A N 0.686 123.311 122.820 -0.326 0.000 1.898 3139 A HA -0.170 4.148 4.320 -0.004 0.000 0.216 3139 A C 2.050 179.498 177.584 -0.227 0.000 1.181 3139 A CA 1.263 53.101 52.037 -0.331 0.000 0.620 3139 A CB -0.401 18.274 19.000 -0.541 0.000 0.819 3139 A HN 0.490 nan 8.150 nan 0.000 0.442 3140 Q N -0.634 119.023 119.800 -0.237 0.000 2.124 3140 Q HA -0.093 4.245 4.340 -0.004 0.000 0.202 3140 Q C 2.382 178.420 176.000 0.063 0.000 0.977 3140 Q CA 1.305 57.061 55.803 -0.079 0.000 0.850 3140 Q CB -0.373 28.376 28.738 0.018 0.000 0.901 3140 Q HN 0.688 nan 8.270 nan 0.000 0.429 3141 A N 0.024 122.893 122.820 0.080 0.000 1.933 3141 A HA -0.196 4.121 4.320 -0.004 0.000 0.218 3141 A C 1.691 179.381 177.584 0.177 0.000 1.175 3141 A CA 1.118 53.230 52.037 0.124 0.000 0.628 3141 A CB -0.889 18.170 19.000 0.098 0.000 0.814 3141 A HN 0.647 nan 8.150 nan 0.000 0.444 3142 W N 0.010 121.345 121.300 0.057 0.000 2.381 3142 W HA -0.189 4.468 4.660 -0.006 0.000 0.301 3142 W C 2.230 178.747 176.519 -0.004 0.000 1.205 3142 W CA 1.730 59.094 57.345 0.031 0.000 1.285 3142 W CB -0.480 29.020 29.460 0.066 0.000 1.133 3142 W HN 0.348 nan 8.180 nan 0.000 0.521 3143 C N -0.848 118.538 119.300 0.144 0.000 2.446 3143 C HA -0.202 4.256 4.460 -0.004 0.000 0.277 3143 C C 2.461 177.390 174.990 -0.101 0.000 1.275 3143 C CA 1.128 60.139 59.018 -0.012 0.000 1.727 3143 C CB -1.801 26.037 27.740 0.163 0.000 2.010 3143 C HN 0.486 nan 8.230 nan 0.000 0.486 3144 Y N 2.579 122.818 120.300 -0.101 0.000 2.274 3144 Y HA -0.195 4.352 4.550 -0.005 0.000 0.290 3144 Y C 2.705 178.509 175.900 -0.159 0.000 1.145 3144 Y CA 1.882 59.924 58.100 -0.097 0.000 1.203 3144 Y CB -0.336 38.092 38.460 -0.052 0.000 0.984 3144 Y HN 0.428 nan 8.280 nan 0.000 0.533 3145 S N -0.989 114.569 115.700 -0.237 0.000 2.515 3145 S HA -0.044 4.423 4.470 -0.004 0.000 0.231 3145 S C 1.058 175.392 174.600 -0.443 0.000 0.987 3145 S CA 0.435 58.444 58.200 -0.319 0.000 0.936 3145 S CB -0.208 62.833 63.200 -0.265 0.000 0.766 3145 S HN 0.162 nan 8.310 nan 0.000 0.528 3146 K N 2.364 122.437 120.400 -0.546 0.000 3.101 3146 K HA 0.264 4.581 4.320 -0.004 0.000 0.229 3146 K C 0.058 176.454 176.600 -0.340 0.000 1.232 3146 K CA -0.199 55.776 56.287 -0.521 0.000 1.210 3146 K CB -0.889 31.157 32.500 -0.756 0.000 1.284 3146 K HN 0.400 nan 8.250 nan 0.000 0.448 3147 N N 2.196 120.697 118.700 -0.331 0.000 2.740 3147 N HA -0.257 4.480 4.740 -0.004 0.000 0.248 3147 N C -0.718 174.644 175.510 -0.246 0.000 1.062 3147 N CA 0.901 53.787 53.050 -0.273 0.000 0.704 3147 N CB -1.519 36.878 38.487 -0.151 0.000 0.968 3147 N HN 0.544 nan 8.380 nan 0.000 0.547 3148 N N -1.040 117.451 118.700 -0.348 0.000 2.708 3148 N HA -0.206 4.532 4.740 -0.004 0.000 0.255 3148 N C -0.217 175.274 175.510 -0.033 0.000 1.046 3148 N CA 1.243 54.182 53.050 -0.186 0.000 0.715 3148 N CB -1.296 37.098 38.487 -0.155 0.000 0.895 3148 N HN 0.660 nan 8.380 nan 0.000 0.545 3149 I N -2.048 118.511 120.570 -0.017 0.000 2.581 3149 I HA 0.578 4.745 4.170 -0.004 0.000 0.288 3149 I C -1.769 174.426 176.117 0.130 0.000 1.047 3149 I CA -1.969 59.378 61.300 0.079 0.000 1.374 3149 I CB 0.715 38.783 38.000 0.114 0.000 1.423 3149 I HN -0.025 nan 8.210 nan 0.000 0.549 3150 P HA 0.091 nan 4.420 nan 0.000 0.268 3150 P C -1.435 175.986 177.300 0.203 0.000 1.204 3150 P CA 0.397 63.569 63.100 0.120 0.000 0.768 3150 P CB 0.172 31.978 31.700 0.178 0.000 0.842 3151 Y N 3.882 124.113 120.300 -0.115 0.000 2.409 3151 Y HA 0.648 5.196 4.550 -0.003 0.000 0.343 3151 Y C -1.588 174.118 175.900 -0.323 0.000 0.973 3151 Y CA -1.359 56.727 58.100 -0.024 0.000 1.064 3151 Y CB 0.950 39.454 38.460 0.074 0.000 1.207 3151 Y HN 0.215 nan 8.280 nan 0.000 0.452 3152 F N 3.300 122.974 119.950 -0.460 0.000 2.569 3152 F HA 0.431 4.957 4.527 -0.002 0.000 0.312 3152 F C -0.423 174.981 175.800 -0.661 0.000 1.109 3152 F CA -0.970 56.743 58.000 -0.477 0.000 0.919 3152 F CB 2.063 40.918 39.000 -0.242 0.000 1.211 3152 F HN 0.397 nan 8.300 nan 0.000 0.446 3153 E N 1.515 121.479 120.200 -0.394 0.000 2.197 3153 E HA 0.543 4.890 4.350 -0.004 0.000 0.281 3153 E C -0.581 175.945 176.600 -0.123 0.000 0.995 3153 E CA -0.545 55.684 56.400 -0.286 0.000 0.808 3153 E CB 1.873 31.445 29.700 -0.213 0.000 1.093 3153 E HN 0.665 nan 8.360 nan 0.000 0.394 3154 T N -0.924 113.560 114.554 -0.117 0.000 2.901 3154 T HA 0.540 4.888 4.350 -0.004 0.000 0.293 3154 T C -0.508 174.146 174.700 -0.077 0.000 1.084 3154 T CA -0.944 61.111 62.100 -0.075 0.000 1.008 3154 T CB 1.838 70.667 68.868 -0.065 0.000 1.170 3154 T HN 0.213 nan 8.240 nan 0.000 0.509 3155 S N -0.344 115.317 115.700 -0.065 0.000 2.779 3155 S HA 0.603 5.070 4.470 -0.004 0.000 0.293 3155 S C 1.022 175.566 174.600 -0.092 0.000 1.150 3155 S CA -0.168 57.978 58.200 -0.089 0.000 1.057 3155 S CB 0.665 63.797 63.200 -0.112 0.000 1.021 3155 S HN 1.121 nan 8.310 nan 0.000 0.485 3156 A N 4.942 127.721 122.820 -0.068 0.000 1.968 3156 A HA 0.034 4.351 4.320 -0.004 0.000 0.217 3156 A C 1.962 179.375 177.584 -0.286 0.000 1.169 3156 A CA 1.407 53.432 52.037 -0.019 0.000 0.638 3156 A CB -0.403 18.699 19.000 0.169 0.000 0.812 3156 A HN 0.806 nan 8.150 nan 0.000 0.446 3157 K N -0.403 119.589 120.400 -0.680 0.000 2.057 3157 K HA -0.114 4.204 4.320 -0.004 0.000 0.206 3157 K C 1.034 177.263 176.600 -0.619 0.000 1.050 3157 K CA 1.505 56.974 56.287 -1.364 0.000 0.935 3157 K CB 0.012 31.825 32.500 -1.145 0.000 0.715 3157 K HN 0.340 nan 8.250 nan 0.000 0.439 3158 E N -0.531 119.466 120.200 -0.337 0.000 2.476 3158 E HA 0.113 4.460 4.350 -0.004 0.000 0.196 3158 E C -0.199 176.332 176.600 -0.115 0.000 1.029 3158 E CA 0.492 56.779 56.400 -0.188 0.000 0.896 3158 E CB 1.056 30.674 29.700 -0.138 0.000 1.012 3158 E HN 0.380 nan 8.360 nan 0.000 0.475 3159 A N 1.431 124.188 122.820 -0.105 0.000 2.667 3159 A HA -0.217 4.101 4.320 -0.004 0.000 0.298 3159 A C 0.163 177.730 177.584 -0.028 0.000 1.483 3159 A CA 0.548 52.561 52.037 -0.040 0.000 0.738 3159 A CB -2.495 16.493 19.000 -0.020 0.000 1.067 3159 A HN 0.290 nan 8.150 nan 0.000 0.451 3160 I N 0.178 120.726 120.570 -0.037 0.000 2.339 3160 I HA 0.319 4.486 4.170 -0.004 0.000 0.290 3160 I C 1.094 177.202 176.117 -0.015 0.000 0.994 3160 I CA -0.535 60.749 61.300 -0.026 0.000 1.191 3160 I CB 1.114 39.091 38.000 -0.039 0.000 1.343 3160 I HN 0.440 nan 8.210 nan 0.000 0.458 3161 N N 3.307 122.007 118.700 -0.000 0.000 2.778 3161 N HA -0.161 4.577 4.740 -0.004 0.000 0.249 3161 N C 0.955 176.442 175.510 -0.040 0.000 1.069 3161 N CA 0.868 53.919 53.050 0.002 0.000 0.831 3161 N CB -0.657 37.847 38.487 0.029 0.000 1.142 3161 N HN 0.432 nan 8.380 nan 0.000 0.573 3162 V N 0.599 120.516 119.914 0.005 0.000 2.323 3162 V HA -0.129 3.989 4.120 -0.004 0.000 0.244 3162 V C 2.177 178.325 176.094 0.090 0.000 1.041 3162 V CA 1.677 64.016 62.300 0.064 0.000 1.025 3162 V CB -0.127 31.770 31.823 0.124 0.000 0.656 3162 V HN 0.254 nan 8.190 nan 0.000 0.451 3163 E N 0.228 120.482 120.200 0.091 0.000 2.110 3163 E HA -0.245 4.102 4.350 -0.004 0.000 0.193 3163 E C 2.256 178.862 176.600 0.010 0.000 0.988 3163 E CA 1.292 57.764 56.400 0.120 0.000 0.804 3163 E CB -0.236 29.533 29.700 0.116 0.000 0.745 3163 E HN 0.674 nan 8.360 nan 0.000 0.458 3164 Q N 0.799 120.568 119.800 -0.051 0.000 2.050 3164 Q HA -0.083 4.255 4.340 -0.004 0.000 0.202 3164 Q C 2.168 177.907 176.000 -0.436 0.000 0.980 3164 Q CA 1.837 57.571 55.803 -0.115 0.000 0.840 3164 Q CB -0.416 28.316 28.738 -0.010 0.000 0.898 3164 Q HN 0.291 nan 8.270 nan 0.000 0.424 3165 A N -0.113 122.276 122.820 -0.719 0.000 1.902 3165 A HA -0.151 4.166 4.320 -0.004 0.000 0.217 3165 A C 1.787 178.854 177.584 -0.863 0.000 1.181 3165 A CA 1.223 52.438 52.037 -1.370 0.000 0.623 3165 A CB -0.774 17.603 19.000 -1.039 0.000 0.818 3165 A HN 0.382 nan 8.150 nan 0.000 0.443 3166 F N -0.138 119.475 119.950 -0.561 0.000 2.407 3166 F HA -0.098 4.426 4.527 -0.004 0.000 0.299 3166 F C 2.691 178.306 175.800 -0.308 0.000 1.097 3166 F CA 1.148 58.818 58.000 -0.550 0.000 1.422 3166 F CB 0.064 38.374 39.000 -1.151 0.000 1.067 3166 F HN 0.221 nan 8.300 nan 0.000 0.539 3167 Q N -0.446 119.301 119.800 -0.090 0.000 2.119 3167 Q HA -0.120 4.218 4.340 -0.004 0.000 0.201 3167 Q C 2.232 178.204 176.000 -0.047 0.000 0.972 3167 Q CA 1.744 57.537 55.803 -0.017 0.000 0.847 3167 Q CB -0.663 28.076 28.738 0.002 0.000 0.903 3167 Q HN 0.296 nan 8.270 nan 0.000 0.433 3168 T N 1.419 115.899 114.554 -0.124 0.000 2.812 3168 T HA -0.017 4.331 4.350 -0.004 0.000 0.264 3168 T C 2.022 176.680 174.700 -0.071 0.000 1.042 3168 T CA 0.569 62.647 62.100 -0.037 0.000 1.140 3168 T CB -0.109 68.817 68.868 0.097 0.000 0.870 3168 T HN 0.158 nan 8.240 nan 0.000 0.445 3169 I N 1.382 121.845 120.570 -0.178 0.000 2.163 3169 I HA -0.227 3.941 4.170 -0.004 0.000 0.243 3169 I C 2.863 178.948 176.117 -0.054 0.000 1.085 3169 I CA 1.280 62.487 61.300 -0.155 0.000 1.347 3169 I CB -0.443 37.370 38.000 -0.312 0.000 1.044 3169 I HN 0.188 nan 8.210 nan 0.000 0.408 3170 A N 0.702 123.521 122.820 -0.002 0.000 1.877 3170 A HA -0.267 4.050 4.320 -0.004 0.000 0.216 3170 A C 2.438 180.032 177.584 0.018 0.000 1.186 3170 A CA 2.017 54.082 52.037 0.046 0.000 0.620 3170 A CB -0.712 18.344 19.000 0.093 0.000 0.822 3170 A HN 0.394 nan 8.150 nan 0.000 0.443 3171 R N -0.367 120.138 120.500 0.008 0.000 2.073 3171 R HA -0.176 4.161 4.340 -0.004 0.000 0.234 3171 R C 1.685 177.975 176.300 -0.015 0.000 1.134 3171 R CA 1.965 58.068 56.100 0.006 0.000 0.952 3171 R CB -0.341 29.968 30.300 0.015 0.000 0.850 3171 R HN 0.507 nan 8.270 nan 0.000 0.433 3172 N N 0.509 119.189 118.700 -0.033 0.000 2.270 3172 N HA -0.080 4.657 4.740 -0.004 0.000 0.181 3172 N C 1.513 176.956 175.510 -0.111 0.000 1.016 3172 N CA 1.379 54.386 53.050 -0.071 0.000 0.870 3172 N CB -0.345 38.096 38.487 -0.077 0.000 0.979 3172 N HN 0.345 nan 8.380 nan 0.000 0.431 3173 A N 0.841 123.609 122.820 -0.088 0.000 1.902 3173 A HA -0.077 4.241 4.320 -0.004 0.000 0.217 3173 A C 2.177 179.732 177.584 -0.048 0.000 1.181 3173 A CA 0.958 52.946 52.037 -0.082 0.000 0.623 3173 A CB -0.735 18.253 19.000 -0.019 0.000 0.818 3173 A HN 0.232 nan 8.150 nan 0.000 0.443 3174 L N 0.155 121.365 121.223 -0.021 0.000 2.046 3174 L HA -0.153 4.184 4.340 -0.004 0.000 0.208 3174 L C 2.333 179.194 176.870 -0.016 0.000 1.077 3174 L CA 2.639 57.476 54.840 -0.005 0.000 0.747 3174 L CB -0.552 41.511 42.059 0.007 0.000 0.896 3174 L HN 0.478 nan 8.230 nan 0.000 0.432 3175 K N -0.948 119.433 120.400 -0.031 0.000 2.032 3175 K HA -0.296 4.021 4.320 -0.004 0.000 0.209 3175 K C 2.224 178.796 176.600 -0.046 0.000 1.048 3175 K CA 1.958 58.224 56.287 -0.034 0.000 0.927 3175 K CB -0.173 32.302 32.500 -0.042 0.000 0.712 3175 K HN 0.411 nan 8.250 nan 0.000 0.441 3176 Q N 1.197 120.944 119.800 -0.089 0.000 2.084 3176 Q HA -0.184 4.153 4.340 -0.004 0.000 0.202 3176 Q C 1.957 177.939 176.000 -0.029 0.000 0.978 3176 Q CA 1.820 57.562 55.803 -0.102 0.000 0.844 3176 Q CB -0.208 28.390 28.738 -0.234 0.000 0.898 3176 Q HN 0.313 nan 8.270 nan 0.000 0.426 3177 E N -0.760 119.433 120.200 -0.013 0.000 2.110 3177 E HA -0.146 4.202 4.350 -0.004 0.000 0.193 3177 E C 1.615 178.232 176.600 0.028 0.000 0.988 3177 E CA 1.719 58.133 56.400 0.022 0.000 0.804 3177 E CB -0.086 29.628 29.700 0.024 0.000 0.745 3177 E HN 0.469 nan 8.360 nan 0.000 0.458 3178 T N 1.114 115.678 114.554 0.017 0.000 2.777 3178 T HA -0.102 4.245 4.350 -0.004 0.000 0.266 3178 T C 1.633 176.355 174.700 0.037 0.000 1.040 3178 T CA 1.347 63.462 62.100 0.025 0.000 1.141 3178 T CB -0.128 68.750 68.868 0.016 0.000 0.868 3178 T HN 0.298 nan 8.240 nan 0.000 0.444 3179 E N 0.366 120.585 120.200 0.031 0.000 2.204 3179 E HA -0.042 4.305 4.350 -0.004 0.000 0.194 3179 E C 2.238 178.893 176.600 0.093 0.000 0.989 3179 E CA 0.550 56.980 56.400 0.051 0.000 0.824 3179 E CB -0.072 29.640 29.700 0.020 0.000 0.756 3179 E HN 0.232 nan 8.360 nan 0.000 0.477 3180 V N 1.177 121.139 119.914 0.080 0.000 2.453 3180 V HA -0.202 3.916 4.120 -0.004 0.000 0.247 3180 V C 2.164 178.334 176.094 0.127 0.000 1.048 3180 V CA 1.558 63.928 62.300 0.117 0.000 1.049 3180 V CB -0.205 31.673 31.823 0.091 0.000 0.672 3180 V HN 0.220 nan 8.190 nan 0.000 0.457 3181 E N -0.138 120.113 120.200 0.086 0.000 2.077 3181 E HA -0.186 4.161 4.350 -0.004 0.000 0.193 3181 E C 2.242 178.884 176.600 0.069 0.000 0.989 3181 E CA 1.240 57.680 56.400 0.067 0.000 0.800 3181 E CB -0.064 29.665 29.700 0.048 0.000 0.746 3181 E HN 0.506 nan 8.360 nan 0.000 0.452 3182 L N -0.304 120.966 121.223 0.079 0.000 2.027 3182 L HA -0.182 4.156 4.340 -0.004 0.000 0.206 3182 L C 2.436 179.358 176.870 0.086 0.000 1.074 3182 L CA 1.048 55.931 54.840 0.071 0.000 0.745 3182 L CB -0.495 41.606 42.059 0.070 0.000 0.898 3182 L HN 0.254 nan 8.230 nan 0.000 0.433 3183 Y N 1.188 121.497 120.300 0.015 0.000 2.241 3183 Y HA -0.201 4.346 4.550 -0.005 0.000 0.286 3183 Y C 1.355 177.263 175.900 0.014 0.000 1.166 3183 Y CA 0.871 58.980 58.100 0.015 0.000 1.203 3183 Y CB -0.397 38.075 38.460 0.020 0.000 0.977 3183 Y HN 0.278 nan 8.280 nan 0.000 0.529 3184 N N 0.000 118.722 118.700 0.037 0.000 1.763 3184 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 3184 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 3184 N CB 0.000 38.512 38.487 0.042 0.000 1.341 3184 N HN 0.000 nan 8.380 nan 0.000 0.667