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 1y60_1_D DATA FIRST_RESID 3002 DATA SEQUENCE AKITKVQVGE ALVGDGNEVA HIDLIIGPRG SPAETAFCNG LVNNKHGFTS DATA SEQUENCE LLAVIAPNLP CKPNTLMFNK VTINDARQAV QMFGPAQHGV AMAVQDAVAE DATA SEQUENCE GIIPADEADD LYVLVGVFIH WEAADDAKIQ KYNYEATKLS IQRAVNGEPK DATA SEQUENCE ASVVTEQRKS ATHPFAANA 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 3002 A HA 0.000 nan 4.320 nan 0.000 0.244 3002 A C 0.000 177.583 177.584 -0.001 0.000 1.274 3002 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 3002 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3003 K N -0.394 120.006 120.400 0.000 0.000 8.728 3003 K HA -0.165 4.155 4.320 0.000 0.000 0.494 3003 K C -0.660 175.941 176.600 0.003 0.000 0.410 3003 K CA 2.218 58.505 56.287 0.000 0.000 1.951 3003 K CB -2.039 30.459 32.500 -0.003 0.000 0.663 3003 K HN 1.140 nan 8.250 nan 0.000 0.974 3004 I N 2.806 123.377 120.570 0.002 0.000 2.377 3004 I HA 0.251 4.421 4.170 0.000 0.000 0.282 3004 I C 0.856 176.980 176.117 0.011 0.000 1.091 3004 I CA 0.315 61.620 61.300 0.008 0.000 1.207 3004 I CB 1.147 39.150 38.000 0.006 0.000 1.429 3004 I HN 0.548 nan 8.210 nan 0.000 0.491 3005 T N 0.909 115.471 114.554 0.013 0.000 3.069 3005 T HA 0.223 4.573 4.350 0.000 0.000 0.252 3005 T C 0.457 175.168 174.700 0.019 0.000 1.053 3005 T CA -0.079 62.030 62.100 0.014 0.000 0.964 3005 T CB 0.046 68.921 68.868 0.011 0.000 1.005 3005 T HN 0.571 nan 8.240 nan 0.000 0.532 3006 K N -0.342 120.071 120.400 0.022 0.000 2.533 3006 K HA 0.635 4.955 4.320 0.000 0.000 0.284 3006 K C -1.485 175.134 176.600 0.032 0.000 1.025 3006 K CA -1.078 55.224 56.287 0.025 0.000 0.900 3006 K CB 1.245 33.757 32.500 0.019 0.000 1.519 3006 K HN -0.132 nan 8.250 nan 0.000 0.432 3007 V N 2.206 122.140 119.914 0.033 0.000 2.572 3007 V HA 0.093 4.213 4.120 0.000 0.000 0.291 3007 V C -0.260 175.856 176.094 0.036 0.000 1.039 3007 V CA 0.170 62.495 62.300 0.041 0.000 1.055 3007 V CB 0.714 32.561 31.823 0.039 0.000 0.969 3007 V HN 0.545 nan 8.190 nan 0.000 0.482 3008 Q N 3.223 123.048 119.800 0.042 0.000 2.397 3008 Q HA 0.622 4.962 4.340 0.000 0.000 0.275 3008 Q C -1.308 174.719 176.000 0.044 0.000 1.090 3008 Q CA -0.656 55.168 55.803 0.036 0.000 0.809 3008 Q CB 2.830 31.586 28.738 0.029 0.000 1.362 3008 Q HN 0.496 nan 8.270 nan 0.000 0.431 3009 V N 0.466 120.404 119.914 0.040 0.000 2.495 3009 V HA 0.829 4.949 4.120 0.000 0.000 0.298 3009 V C 0.134 176.252 176.094 0.040 0.000 1.031 3009 V CA -0.574 61.755 62.300 0.048 0.000 0.871 3009 V CB 1.855 33.705 31.823 0.046 0.000 0.988 3009 V HN 0.852 nan 8.190 nan 0.000 0.432 3010 G N 3.059 111.886 108.800 0.044 0.000 2.533 3010 G HA2 0.833 4.793 3.960 0.000 0.000 0.304 3010 G HA3 0.833 4.793 3.960 0.000 0.000 0.304 3010 G C -1.259 173.667 174.900 0.043 0.000 1.263 3010 G CA -0.493 44.627 45.100 0.034 0.000 0.964 3010 G HN 0.842 nan 8.290 nan 0.000 0.479 3011 E N -1.192 119.034 120.200 0.042 0.000 2.390 3011 E HA 0.768 5.119 4.350 0.000 0.000 0.280 3011 E C -0.939 175.696 176.600 0.058 0.000 0.992 3011 E CA -0.610 55.834 56.400 0.073 0.000 0.790 3011 E CB 1.569 31.326 29.700 0.096 0.000 1.248 3011 E HN 1.533 nan 8.360 nan 0.000 0.447 3012 A N 2.049 124.922 122.820 0.088 0.000 2.582 3012 A HA 0.616 4.936 4.320 0.000 0.000 0.297 3012 A C -1.992 175.532 177.584 -0.099 0.000 1.059 3012 A CA -0.704 51.321 52.037 -0.020 0.000 0.705 3012 A CB 1.098 20.078 19.000 -0.033 0.000 1.279 3012 A HN 0.845 nan 8.150 nan 0.000 0.404 3013 L N 2.487 123.523 121.223 -0.312 0.000 2.333 3013 L HA 0.862 5.202 4.340 0.000 0.000 0.280 3013 L C -1.555 175.157 176.870 -0.264 0.000 1.004 3013 L CA -0.681 53.891 54.840 -0.447 0.000 0.820 3013 L CB 1.585 43.167 42.059 -0.795 0.000 1.247 3013 L HN 0.576 nan 8.230 nan 0.000 0.416 3014 V N 4.626 124.418 119.914 -0.204 0.000 2.760 3014 V HA 0.968 5.088 4.120 0.000 0.000 0.309 3014 V C 0.350 176.182 176.094 -0.437 0.000 1.077 3014 V CA 0.250 62.411 62.300 -0.231 0.000 0.910 3014 V CB 1.334 33.090 31.823 -0.112 0.000 1.008 3014 V HN 1.120 nan 8.190 nan 0.000 0.424 3015 G N 4.196 112.586 108.800 -0.683 0.000 2.466 3015 G HA2 0.276 4.236 3.960 0.000 0.000 0.316 3015 G HA3 0.276 4.236 3.960 0.000 0.000 0.316 3015 G C -1.288 173.235 174.900 -0.629 0.000 1.270 3015 G CA 0.205 44.480 45.100 -1.376 0.000 0.982 3015 G HN 1.403 nan 8.290 nan 0.000 0.506 3016 D N -2.423 117.717 120.400 -0.433 0.000 2.779 3016 D HA 0.739 5.379 4.640 0.000 0.000 0.331 3016 D C 0.818 177.135 176.300 0.028 0.000 1.331 3016 D CA 0.893 54.819 54.000 -0.124 0.000 0.866 3016 D CB 0.634 41.379 40.800 -0.092 0.000 1.409 3016 D HN 2.319 nan 8.370 nan 0.000 0.486 3017 G N -0.223 108.583 108.800 0.010 0.000 2.601 3017 G HA2 -0.308 3.652 3.960 0.000 0.000 0.252 3017 G HA3 -0.308 3.652 3.960 0.000 0.000 0.252 3017 G C 0.314 175.210 174.900 -0.006 0.000 1.294 3017 G CA 0.279 45.383 45.100 0.008 0.000 0.912 3017 G HN 0.644 nan 8.290 nan 0.000 0.574 3018 N N 0.728 119.396 118.700 -0.054 0.000 2.494 3018 N HA 0.011 4.751 4.740 0.000 0.000 0.182 3018 N C 1.738 177.261 175.510 0.022 0.000 1.076 3018 N CA 1.419 54.397 53.050 -0.119 0.000 0.908 3018 N CB 0.052 38.407 38.487 -0.219 0.000 0.967 3018 N HN 0.597 nan 8.380 nan 0.000 0.449 3019 E N 0.146 120.409 120.200 0.106 0.000 2.479 3019 E HA 0.060 4.410 4.350 0.000 0.000 0.193 3019 E C 0.227 177.036 176.600 0.348 0.000 1.049 3019 E CA -0.217 56.291 56.400 0.181 0.000 0.870 3019 E CB 0.288 30.067 29.700 0.132 0.000 0.944 3019 E HN -0.049 nan 8.360 nan 0.000 0.492 3020 V N 1.238 121.317 119.914 0.275 0.000 2.752 3020 V HA 0.081 4.201 4.120 0.000 0.000 0.306 3020 V C 0.041 176.315 176.094 0.300 0.000 1.099 3020 V CA 0.259 62.666 62.300 0.177 0.000 1.240 3020 V CB 0.250 32.120 31.823 0.078 0.000 0.887 3020 V HN 0.255 nan 8.190 nan 0.000 0.499 3021 A N 6.039 128.980 122.820 0.200 0.000 2.312 3021 A HA 0.680 5.000 4.320 0.000 0.000 0.326 3021 A C -0.506 177.196 177.584 0.196 0.000 1.172 3021 A CA -0.459 51.730 52.037 0.253 0.000 0.821 3021 A CB 0.631 19.758 19.000 0.211 0.000 1.166 3021 A HN 1.149 nan 8.150 nan 0.000 0.493 3022 H N 2.017 121.180 119.070 0.155 0.000 3.018 3022 H HA 0.472 5.028 4.556 0.000 0.000 0.334 3022 H C -1.506 173.859 175.328 0.060 0.000 0.983 3022 H CA -0.800 55.268 56.048 0.035 0.000 1.363 3022 H CB 0.751 30.458 29.762 -0.092 0.000 1.668 3022 H HN 0.475 nan 8.280 nan 0.000 0.513 3023 I N 4.192 124.926 120.570 0.274 0.000 2.404 3023 I HA 0.181 4.351 4.170 0.000 0.000 0.293 3023 I C -0.500 175.669 176.117 0.087 0.000 0.992 3023 I CA -0.548 60.819 61.300 0.112 0.000 1.149 3023 I CB 1.531 39.563 38.000 0.053 0.000 1.315 3023 I HN 0.700 nan 8.210 nan 0.000 0.446 3024 D N 6.492 126.904 120.400 0.020 0.000 2.425 3024 D HA 0.612 5.252 4.640 0.000 0.000 0.240 3024 D C -0.639 175.699 176.300 0.063 0.000 1.080 3024 D CA -0.100 53.924 54.000 0.040 0.000 0.836 3024 D CB 2.063 42.893 40.800 0.051 0.000 1.125 3024 D HN 0.358 nan 8.370 nan 0.000 0.525 3025 L N 2.571 123.839 121.223 0.075 0.000 2.371 3025 L HA 0.673 5.013 4.340 0.000 0.000 0.262 3025 L C -1.594 175.341 176.870 0.108 0.000 1.006 3025 L CA -0.657 54.235 54.840 0.087 0.000 0.818 3025 L CB 1.696 43.782 42.059 0.046 0.000 1.354 3025 L HN 0.336 nan 8.230 nan 0.000 0.415 3026 I N 4.585 125.238 120.570 0.138 0.000 2.647 3026 I HA 0.516 4.686 4.170 0.000 0.000 0.295 3026 I C -1.067 175.127 176.117 0.127 0.000 1.078 3026 I CA -0.580 60.795 61.300 0.126 0.000 1.048 3026 I CB 2.355 40.440 38.000 0.142 0.000 1.239 3026 I HN 0.540 nan 8.210 nan 0.000 0.421 3027 I N 3.653 124.283 120.570 0.100 0.000 2.686 3027 I HA 0.865 5.035 4.170 0.000 0.000 0.295 3027 I C -0.871 175.300 176.117 0.090 0.000 1.114 3027 I CA -0.100 61.259 61.300 0.098 0.000 1.038 3027 I CB 2.253 40.291 38.000 0.063 0.000 1.238 3027 I HN 0.700 nan 8.210 nan 0.000 0.420 3028 G N 6.073 114.938 108.800 0.108 0.000 2.601 3028 G HA2 0.534 4.494 3.960 0.000 0.000 0.291 3028 G HA3 0.534 4.494 3.960 0.000 0.000 0.291 3028 G C -3.418 171.558 174.900 0.127 0.000 1.456 3028 G CA -0.787 44.371 45.100 0.098 0.000 0.804 3028 G HN 0.359 nan 8.290 nan 0.000 0.499 3029 P HA 0.350 nan 4.420 nan 0.000 0.281 3029 P C -0.298 177.104 177.300 0.170 0.000 1.281 3029 P CA -0.700 62.461 63.100 0.103 0.000 0.811 3029 P CB 1.398 33.129 31.700 0.051 0.000 1.154 3030 R N -0.290 120.315 120.500 0.174 0.000 2.585 3030 R HA 0.217 4.558 4.340 0.000 0.000 0.275 3030 R C 1.220 177.579 176.300 0.098 0.000 1.018 3030 R CA 1.653 57.880 56.100 0.211 0.000 1.072 3030 R CB -0.926 29.455 30.300 0.135 0.000 0.953 3030 R HN 0.873 nan 8.270 nan 0.000 0.419 3031 G N 1.973 110.809 108.800 0.060 0.000 2.176 3031 G HA2 -0.318 3.642 3.960 0.000 0.000 0.253 3031 G HA3 -0.318 3.642 3.960 0.000 0.000 0.253 3031 G C -0.085 174.824 174.900 0.015 0.000 0.979 3031 G CA 0.414 45.529 45.100 0.026 0.000 0.641 3031 G HN 0.840 nan 8.290 nan 0.000 0.530 3032 S N -0.635 115.076 115.700 0.019 0.000 2.718 3032 S HA 0.768 5.238 4.470 0.000 0.000 0.300 3032 S C -1.318 173.278 174.600 -0.006 0.000 1.117 3032 S CA -0.840 57.369 58.200 0.016 0.000 1.002 3032 S CB 2.598 65.821 63.200 0.038 0.000 1.092 3032 S HN -0.099 nan 8.310 nan 0.000 0.542 3033 P HA 0.072 nan 4.420 nan 0.000 0.225 3033 P C 1.250 178.549 177.300 -0.002 0.000 1.148 3033 P CA 1.276 64.373 63.100 -0.006 0.000 0.779 3033 P CB -0.189 31.513 31.700 0.003 0.000 0.780 3034 A N -0.057 122.774 122.820 0.018 0.000 1.930 3034 A HA -0.215 4.105 4.320 0.000 0.000 0.217 3034 A C 2.307 179.875 177.584 -0.027 0.000 1.175 3034 A CA 1.551 53.620 52.037 0.054 0.000 0.627 3034 A CB -1.055 18.014 19.000 0.116 0.000 0.815 3034 A HN 0.207 nan 8.150 nan 0.000 0.443 3035 E N -0.714 119.367 120.200 -0.198 0.000 2.106 3035 E HA -0.136 4.214 4.350 0.000 0.000 0.192 3035 E C 1.885 178.309 176.600 -0.294 0.000 0.984 3035 E CA 1.521 57.534 56.400 -0.646 0.000 0.806 3035 E CB -0.124 29.203 29.700 -0.622 0.000 0.750 3035 E HN 0.518 nan 8.360 nan 0.000 0.458 3036 T N 0.499 114.972 114.554 -0.134 0.000 2.708 3036 T HA -0.106 4.244 4.350 0.000 0.000 0.266 3036 T C 1.859 176.542 174.700 -0.028 0.000 1.037 3036 T CA 1.382 63.443 62.100 -0.065 0.000 1.146 3036 T CB -0.302 68.540 68.868 -0.044 0.000 0.865 3036 T HN 0.335 nan 8.240 nan 0.000 0.435 3037 A N 0.710 123.522 122.820 -0.013 0.000 1.972 3037 A HA 0.003 4.323 4.320 0.000 0.000 0.219 3037 A C 1.999 179.597 177.584 0.024 0.000 1.169 3037 A CA 1.182 53.214 52.037 -0.009 0.000 0.635 3037 A CB -0.930 18.068 19.000 -0.004 0.000 0.810 3037 A HN 0.516 nan 8.150 nan 0.000 0.446 3038 F N 0.406 120.305 119.950 -0.085 0.000 2.075 3038 F HA -0.262 4.265 4.527 -0.000 0.000 0.297 3038 F C 2.445 178.223 175.800 -0.037 0.000 1.113 3038 F CA 2.068 60.046 58.000 -0.035 0.000 1.218 3038 F CB -0.511 38.435 39.000 -0.090 0.000 0.984 3038 F HN 0.300 nan 8.300 nan 0.000 0.472 3039 C N 0.775 120.169 119.300 0.157 0.000 2.453 3039 C HA -0.141 4.319 4.460 0.000 0.000 0.277 3039 C C 2.518 177.488 174.990 -0.032 0.000 1.262 3039 C CA 1.150 60.211 59.018 0.072 0.000 1.718 3039 C CB -1.450 26.337 27.740 0.078 0.000 2.031 3039 C HN 0.535 nan 8.230 nan 0.000 0.480 3040 N N 0.970 119.648 118.700 -0.037 0.000 2.244 3040 N HA -0.058 4.682 4.740 0.000 0.000 0.183 3040 N C 1.867 177.328 175.510 -0.082 0.000 1.016 3040 N CA 1.641 54.659 53.050 -0.053 0.000 0.866 3040 N CB -0.677 37.779 38.487 -0.051 0.000 0.980 3040 N HN 0.640 nan 8.380 nan 0.000 0.430 3041 G N 0.980 109.711 108.800 -0.116 0.000 2.394 3041 G HA2 -0.159 3.801 3.960 0.000 0.000 0.214 3041 G HA3 -0.159 3.801 3.960 0.000 0.000 0.214 3041 G C 1.585 176.405 174.900 -0.132 0.000 1.176 3041 G CA 0.290 45.304 45.100 -0.142 0.000 0.786 3041 G HN 0.232 nan 8.290 nan 0.000 0.533 3042 L N 1.493 122.595 121.223 -0.202 0.000 2.042 3042 L HA -0.069 4.271 4.340 0.000 0.000 0.210 3042 L C 2.933 179.752 176.870 -0.085 0.000 1.076 3042 L CA 2.082 56.818 54.840 -0.174 0.000 0.749 3042 L CB -0.335 41.573 42.059 -0.251 0.000 0.893 3042 L HN 0.205 nan 8.230 nan 0.000 0.432 3043 V N -2.196 117.678 119.914 -0.066 0.000 3.141 3043 V HA -0.008 4.112 4.120 0.000 0.000 0.265 3043 V C 0.924 177.002 176.094 -0.027 0.000 1.126 3043 V CA 1.031 63.309 62.300 -0.036 0.000 1.141 3043 V CB -1.110 30.698 31.823 -0.024 0.000 0.743 3043 V HN 0.607 nan 8.190 nan 0.000 0.492 3044 N N 2.581 121.262 118.700 -0.032 0.000 2.699 3044 N HA 0.284 5.024 4.740 0.000 0.000 0.232 3044 N C -1.042 174.470 175.510 0.003 0.000 1.027 3044 N CA -0.297 52.741 53.050 -0.020 0.000 0.920 3044 N CB 0.012 38.477 38.487 -0.036 0.000 1.148 3044 N HN 0.485 nan 8.380 nan 0.000 0.509 3045 N N 1.970 120.682 118.700 0.022 0.000 2.430 3045 N HA 0.494 5.234 4.740 0.000 0.000 0.298 3045 N C -0.701 174.855 175.510 0.076 0.000 1.130 3045 N CA -0.200 52.884 53.050 0.057 0.000 0.894 3045 N CB 1.565 40.079 38.487 0.044 0.000 1.209 3045 N HN 0.432 nan 8.380 nan 0.000 0.503 3046 K N -0.479 119.999 120.400 0.131 0.000 2.466 3046 K HA 0.278 4.598 4.320 0.000 0.000 0.260 3046 K C -0.940 175.795 176.600 0.226 0.000 1.011 3046 K CA -0.816 55.565 56.287 0.156 0.000 0.871 3046 K CB 1.100 33.682 32.500 0.136 0.000 1.404 3046 K HN 0.428 nan 8.250 nan 0.000 0.450 3047 H N 0.284 119.426 119.070 0.121 0.000 3.070 3047 H HA 0.198 4.754 4.556 0.000 0.000 0.313 3047 H C 1.150 176.582 175.328 0.174 0.000 0.997 3047 H CA 2.072 58.185 56.048 0.108 0.000 1.438 3047 H CB 0.070 29.877 29.762 0.075 0.000 1.455 3047 H HN 0.738 nan 8.280 nan 0.000 0.575 3048 G N 3.730 112.304 108.800 -0.377 0.000 2.205 3048 G HA2 -0.257 3.703 3.960 0.000 0.000 0.261 3048 G HA3 -0.257 3.703 3.960 0.000 0.000 0.261 3048 G C -0.012 174.533 174.900 -0.592 0.000 0.980 3048 G CA 0.358 45.174 45.100 -0.473 0.000 0.632 3048 G HN 0.549 nan 8.290 nan 0.000 0.533 3049 F N 1.364 121.307 119.950 -0.012 0.000 2.902 3049 F HA 0.551 5.078 4.527 0.000 0.000 0.368 3049 F C 0.017 175.863 175.800 0.077 0.000 1.202 3049 F CA -0.559 57.474 58.000 0.056 0.000 1.109 3049 F CB 2.022 41.051 39.000 0.050 0.000 1.418 3049 F HN -0.025 nan 8.300 nan 0.000 0.527 3050 T N 1.630 116.308 114.554 0.206 0.000 2.807 3050 T HA 0.517 4.867 4.350 0.000 0.000 0.279 3050 T C -0.269 174.562 174.700 0.219 0.000 0.993 3050 T CA -0.603 61.583 62.100 0.143 0.000 0.970 3050 T CB 1.524 70.406 68.868 0.024 0.000 0.950 3050 T HN 0.311 nan 8.240 nan 0.000 0.441 3051 S N 3.143 118.941 115.700 0.165 0.000 2.525 3051 S HA 0.758 5.228 4.470 0.000 0.000 0.290 3051 S C -0.574 174.078 174.600 0.087 0.000 1.152 3051 S CA -0.734 57.597 58.200 0.218 0.000 1.072 3051 S CB 0.561 63.860 63.200 0.166 0.000 1.027 3051 S HN 0.460 nan 8.310 nan 0.000 0.500 3052 L N 1.862 123.180 121.223 0.158 0.000 2.359 3052 L HA 0.553 4.893 4.340 0.000 0.000 0.256 3052 L C -0.930 176.013 176.870 0.122 0.000 1.026 3052 L CA -1.034 53.828 54.840 0.037 0.000 0.828 3052 L CB 1.228 43.180 42.059 -0.178 0.000 1.406 3052 L HN 0.422 nan 8.230 nan 0.000 0.413 3053 L N 1.600 122.872 121.223 0.082 0.000 2.426 3053 L HA 0.352 4.692 4.340 0.000 0.000 0.271 3053 L C 0.534 177.509 176.870 0.175 0.000 1.169 3053 L CA -0.170 54.756 54.840 0.144 0.000 0.836 3053 L CB 0.928 43.079 42.059 0.153 0.000 1.112 3053 L HN 0.686 nan 8.230 nan 0.000 0.465 3054 A N 3.865 126.796 122.820 0.185 0.000 2.409 3054 A HA 0.537 4.857 4.320 0.000 0.000 0.262 3054 A C -0.275 177.389 177.584 0.133 0.000 1.113 3054 A CA -0.399 51.734 52.037 0.161 0.000 0.790 3054 A CB 0.446 19.520 19.000 0.123 0.000 1.046 3054 A HN 0.574 nan 8.150 nan 0.000 0.496 3055 V N 1.490 121.482 119.914 0.131 0.000 2.735 3055 V HA 0.510 4.630 4.120 0.000 0.000 0.310 3055 V C 0.783 176.945 176.094 0.114 0.000 1.061 3055 V CA -0.617 61.749 62.300 0.110 0.000 0.913 3055 V CB 1.371 33.258 31.823 0.106 0.000 1.005 3055 V HN 0.819 nan 8.190 nan 0.000 0.428 3056 I N 2.144 122.770 120.570 0.093 0.000 2.315 3056 I HA 0.259 4.429 4.170 0.000 0.000 0.248 3056 I C 1.180 177.439 176.117 0.236 0.000 1.117 3056 I CA 2.010 63.374 61.300 0.107 0.000 1.404 3056 I CB 0.063 38.102 38.000 0.065 0.000 1.071 3056 I HN 0.987 nan 8.210 nan 0.000 0.419 3057 A N -0.708 122.202 122.820 0.149 0.000 2.597 3057 A HA 0.564 4.884 4.320 0.000 0.000 0.292 3057 A C -2.742 174.892 177.584 0.082 0.000 1.057 3057 A CA -1.005 51.104 52.037 0.119 0.000 0.674 3057 A CB 0.429 19.486 19.000 0.095 0.000 1.278 3057 A HN -0.232 nan 8.150 nan 0.000 0.416 3058 P HA 0.160 nan 4.420 nan 0.000 0.264 3058 P C 0.051 177.377 177.300 0.044 0.000 1.183 3058 P CA 0.879 64.008 63.100 0.049 0.000 0.763 3058 P CB 0.217 31.939 31.700 0.035 0.000 0.807 3059 N N -0.051 118.674 118.700 0.041 0.000 2.878 3059 N HA -0.191 4.549 4.740 0.000 0.000 0.247 3059 N C -0.452 175.082 175.510 0.040 0.000 1.021 3059 N CA 0.737 53.809 53.050 0.036 0.000 0.873 3059 N CB -1.270 37.234 38.487 0.029 0.000 1.128 3059 N HN 0.292 nan 8.380 nan 0.000 0.571 3060 L N 0.492 121.745 121.223 0.050 0.000 2.448 3060 L HA 0.387 4.728 4.340 0.000 0.000 0.257 3060 L C -2.434 174.471 176.870 0.058 0.000 1.504 3060 L CA -1.096 53.774 54.840 0.050 0.000 0.852 3060 L CB 1.330 43.420 42.059 0.052 0.000 1.051 3060 L HN -0.168 nan 8.230 nan 0.000 0.518 3061 P HA 0.196 nan 4.420 nan 0.000 0.274 3061 P C -0.195 177.137 177.300 0.053 0.000 1.231 3061 P CA -0.316 62.825 63.100 0.068 0.000 0.790 3061 P CB 0.951 32.697 31.700 0.078 0.000 0.951 3062 C N 1.904 121.238 119.300 0.055 0.000 2.595 3062 C HA 0.587 5.047 4.460 0.000 0.000 0.384 3062 C C 0.061 175.065 174.990 0.023 0.000 1.289 3062 C CA -0.593 58.446 59.018 0.034 0.000 2.372 3062 C CB -0.257 27.502 27.740 0.031 0.000 2.593 3062 C HN 0.395 nan 8.230 nan 0.000 0.639 3063 K N 2.594 122.993 120.400 -0.001 0.000 2.443 3063 K HA 0.579 4.899 4.320 0.000 0.000 0.252 3063 K C -2.663 173.913 176.600 -0.040 0.000 0.933 3063 K CA -1.833 54.434 56.287 -0.033 0.000 0.792 3063 K CB 1.955 34.431 32.500 -0.039 0.000 1.185 3063 K HN 0.554 nan 8.250 nan 0.000 0.425 3064 P HA -0.059 nan 4.420 nan 0.000 0.267 3064 P C -0.376 176.867 177.300 -0.095 0.000 1.200 3064 P CA -0.152 62.873 63.100 -0.125 0.000 0.772 3064 P CB 0.431 32.047 31.700 -0.141 0.000 0.855 3065 N N 1.346 119.935 118.700 -0.186 0.000 2.294 3065 N HA 0.014 4.754 4.740 0.000 0.000 0.263 3065 N C 0.028 175.612 175.510 0.124 0.000 1.281 3065 N CA 0.996 53.999 53.050 -0.078 0.000 0.846 3065 N CB -0.221 38.061 38.487 -0.342 0.000 1.061 3065 N HN 0.389 nan 8.380 nan 0.000 0.478 3066 T N 2.381 117.130 114.554 0.326 0.000 2.848 3066 T HA 0.378 4.728 4.350 0.000 0.000 0.285 3066 T C -0.239 174.733 174.700 0.455 0.000 0.995 3066 T CA -0.609 61.719 62.100 0.379 0.000 0.970 3066 T CB 1.705 70.687 68.868 0.191 0.000 0.976 3066 T HN 0.248 nan 8.240 nan 0.000 0.441 3067 L N 3.826 125.312 121.223 0.438 0.000 2.307 3067 L HA 0.721 5.061 4.340 0.000 0.000 0.284 3067 L C -0.853 176.153 176.870 0.227 0.000 1.023 3067 L CA -0.403 54.556 54.840 0.200 0.000 0.810 3067 L CB 0.977 43.016 42.059 -0.033 0.000 1.231 3067 L HN 0.675 nan 8.230 nan 0.000 0.423 3068 M N 5.850 125.569 119.600 0.198 0.000 2.364 3068 M HA 0.559 5.039 4.480 0.000 0.000 0.334 3068 M C -1.368 175.058 176.300 0.210 0.000 1.107 3068 M CA -0.477 54.865 55.300 0.070 0.000 0.988 3068 M CB 1.653 34.301 32.600 0.080 0.000 1.673 3068 M HN 0.580 nan 8.290 nan 0.000 0.441 3069 F N 0.709 120.727 119.950 0.112 0.000 2.591 3069 F HA 0.620 5.147 4.527 0.000 0.000 0.309 3069 F C -0.688 175.179 175.800 0.112 0.000 1.098 3069 F CA -1.311 56.776 58.000 0.144 0.000 0.937 3069 F CB 0.774 39.854 39.000 0.133 0.000 1.250 3069 F HN 0.555 nan 8.300 nan 0.000 0.447 3070 N N 1.639 120.503 118.700 0.273 0.000 2.508 3070 N HA 0.318 5.058 4.740 0.000 0.000 0.285 3070 N C -0.537 175.191 175.510 0.364 0.000 1.144 3070 N CA -0.676 52.458 53.050 0.139 0.000 0.978 3070 N CB 2.474 40.939 38.487 -0.037 0.000 1.180 3070 N HN 0.901 nan 8.380 nan 0.000 0.484 3071 K N -0.053 120.510 120.400 0.272 0.000 2.244 3071 K HA 0.179 4.499 4.320 0.000 0.000 0.200 3071 K C 0.067 176.892 176.600 0.376 0.000 1.052 3071 K CA 0.228 56.742 56.287 0.380 0.000 0.980 3071 K CB 0.397 33.095 32.500 0.330 0.000 0.838 3071 K HN 0.285 nan 8.250 nan 0.000 0.481 3072 V N 2.798 122.801 119.914 0.148 0.000 2.465 3072 V HA 0.082 4.202 4.120 0.000 0.000 0.279 3072 V C 0.122 176.099 176.094 -0.194 0.000 1.045 3072 V CA -0.551 61.770 62.300 0.034 0.000 0.938 3072 V CB 1.370 33.139 31.823 -0.089 0.000 0.986 3072 V HN 0.207 nan 8.190 nan 0.000 0.467 3073 T N 6.441 120.887 114.554 -0.181 0.000 2.905 3073 T HA 0.170 4.520 4.350 0.000 0.000 0.299 3073 T C 0.115 174.579 174.700 -0.393 0.000 1.024 3073 T CA 0.548 62.365 62.100 -0.472 0.000 1.151 3073 T CB -0.173 68.611 68.868 -0.141 0.000 0.987 3073 T HN 0.378 nan 8.240 nan 0.000 0.535 3074 I N 4.491 124.765 120.570 -0.495 0.000 2.297 3074 I HA 0.184 4.354 4.170 0.000 0.000 0.291 3074 I C 1.113 177.084 176.117 -0.244 0.000 1.033 3074 I CA -0.387 60.742 61.300 -0.285 0.000 1.253 3074 I CB 0.787 38.650 38.000 -0.227 0.000 1.396 3074 I HN 0.616 nan 8.210 nan 0.000 0.476 3075 N N 4.265 122.873 118.700 -0.153 0.000 2.322 3075 N HA 0.044 4.784 4.740 0.000 0.000 0.181 3075 N C -0.366 175.120 175.510 -0.039 0.000 1.088 3075 N CA 0.311 53.297 53.050 -0.106 0.000 0.885 3075 N CB 0.495 38.931 38.487 -0.084 0.000 1.013 3075 N HN 0.699 nan 8.380 nan 0.000 0.472 3076 D N -2.001 118.382 120.400 -0.027 0.000 2.664 3076 D HA 0.440 5.080 4.640 0.000 0.000 0.292 3076 D C 0.492 176.797 176.300 0.009 0.000 1.214 3076 D CA -0.704 53.297 54.000 0.003 0.000 0.932 3076 D CB 0.392 41.200 40.800 0.014 0.000 1.420 3076 D HN -0.145 nan 8.370 nan 0.000 0.471 3077 A N -0.156 122.675 122.820 0.019 0.000 1.933 3077 A HA -0.163 4.157 4.320 0.000 0.000 0.218 3077 A C 2.077 179.676 177.584 0.026 0.000 1.175 3077 A CA 1.913 53.965 52.037 0.025 0.000 0.628 3077 A CB -0.760 18.253 19.000 0.022 0.000 0.814 3077 A HN 0.572 nan 8.150 nan 0.000 0.444 3078 R N -0.441 120.073 120.500 0.022 0.000 2.083 3078 R HA -0.219 4.121 4.340 0.000 0.000 0.237 3078 R C 2.372 178.680 176.300 0.013 0.000 1.137 3078 R CA 2.102 58.214 56.100 0.020 0.000 0.951 3078 R CB -0.344 29.971 30.300 0.026 0.000 0.851 3078 R HN 0.700 nan 8.270 nan 0.000 0.434 3079 Q N -0.599 119.206 119.800 0.009 0.000 2.084 3079 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 3079 Q C 2.144 178.138 176.000 -0.010 0.000 0.978 3079 Q CA 1.554 57.348 55.803 -0.015 0.000 0.844 3079 Q CB -0.096 28.623 28.738 -0.032 0.000 0.898 3079 Q HN 0.458 nan 8.270 nan 0.000 0.426 3080 A N 0.254 123.093 122.820 0.031 0.000 1.902 3080 A HA -0.149 4.171 4.320 0.000 0.000 0.217 3080 A C 2.277 179.959 177.584 0.162 0.000 1.181 3080 A CA 1.437 53.547 52.037 0.122 0.000 0.623 3080 A CB -0.624 18.442 19.000 0.111 0.000 0.818 3080 A HN 0.226 nan 8.150 nan 0.000 0.443 3081 V N -0.182 119.785 119.914 0.089 0.000 2.548 3081 V HA -0.272 3.848 4.120 0.000 0.000 0.249 3081 V C 2.569 178.689 176.094 0.042 0.000 1.055 3081 V CA 2.039 64.388 62.300 0.082 0.000 1.065 3081 V CB -0.889 30.963 31.823 0.047 0.000 0.681 3081 V HN 0.628 nan 8.190 nan 0.000 0.462 3082 Q N -0.895 118.904 119.800 -0.002 0.000 2.050 3082 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 3082 Q C 2.275 178.217 176.000 -0.097 0.000 0.980 3082 Q CA 2.021 57.799 55.803 -0.041 0.000 0.840 3082 Q CB -0.325 28.379 28.738 -0.055 0.000 0.898 3082 Q HN 0.535 nan 8.270 nan 0.000 0.424 3083 M N -0.014 119.482 119.600 -0.174 0.000 2.086 3083 M HA -0.114 4.366 4.480 0.000 0.000 0.261 3083 M C 0.444 176.392 176.300 -0.586 0.000 1.067 3083 M CA 1.710 56.745 55.300 -0.441 0.000 1.116 3083 M CB 0.022 32.249 32.600 -0.621 0.000 1.348 3083 M HN 0.094 nan 8.290 nan 0.000 0.407 3084 F N -0.355 119.594 119.950 -0.000 0.000 2.916 3084 F HA 0.474 5.001 4.527 0.000 0.000 0.294 3084 F C 1.211 177.025 175.800 0.023 0.000 1.189 3084 F CA -0.044 57.965 58.000 0.015 0.000 1.369 3084 F CB -0.362 38.645 39.000 0.011 0.000 0.961 3084 F HN 0.242 nan 8.300 nan 0.000 0.508 3085 G N 0.571 109.428 108.800 0.096 0.000 2.673 3085 G HA2 0.112 4.072 3.960 0.000 0.000 0.185 3085 G HA3 0.112 4.072 3.960 0.000 0.000 0.185 3085 G C -1.437 173.502 174.900 0.065 0.000 1.731 3085 G CA -0.080 45.066 45.100 0.076 0.000 0.788 3085 G HN -0.080 nan 8.290 nan 0.000 0.793 3086 P HA -0.055 nan 4.420 nan 0.000 0.215 3086 P C 1.984 179.316 177.300 0.053 0.000 1.157 3086 P CA 2.512 65.634 63.100 0.038 0.000 0.868 3086 P CB -0.121 31.575 31.700 -0.006 0.000 0.788 3087 A N 0.238 123.056 122.820 -0.004 0.000 1.877 3087 A HA -0.229 4.091 4.320 0.000 0.000 0.216 3087 A C 2.567 180.146 177.584 -0.009 0.000 1.186 3087 A CA 1.935 53.957 52.037 -0.025 0.000 0.620 3087 A CB -1.631 17.305 19.000 -0.106 0.000 0.822 3087 A HN 0.238 nan 8.150 nan 0.000 0.443 3088 Q N -1.206 118.587 119.800 -0.011 0.000 2.061 3088 Q HA -0.310 4.030 4.340 0.000 0.000 0.204 3088 Q C 2.015 178.076 176.000 0.101 0.000 0.984 3088 Q CA 2.259 58.092 55.803 0.050 0.000 0.846 3088 Q CB -0.336 28.487 28.738 0.142 0.000 0.902 3088 Q HN 0.844 nan 8.270 nan 0.000 0.421 3089 H N -0.740 118.359 119.070 0.047 0.000 2.353 3089 H HA -0.050 4.506 4.556 0.000 0.000 0.300 3089 H C 1.770 177.147 175.328 0.082 0.000 1.090 3089 H CA 2.141 58.222 56.048 0.056 0.000 1.327 3089 H CB -0.530 29.252 29.762 0.034 0.000 1.383 3089 H HN 0.410 nan 8.280 nan 0.000 0.508 3090 G N -0.248 108.605 108.800 0.089 0.000 2.421 3090 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 3090 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 3090 G C 1.856 176.820 174.900 0.106 0.000 1.171 3090 G CA 1.192 46.368 45.100 0.127 0.000 0.775 3090 G HN 0.377 nan 8.290 nan 0.000 0.543 3091 V N 1.643 121.579 119.914 0.036 0.000 2.295 3091 V HA -0.158 3.962 4.120 0.000 0.000 0.246 3091 V C 3.353 179.445 176.094 -0.005 0.000 1.049 3091 V CA 2.161 64.459 62.300 -0.002 0.000 1.024 3091 V CB -0.987 30.828 31.823 -0.014 0.000 0.648 3091 V HN 0.484 nan 8.190 nan 0.000 0.447 3092 A N -0.704 122.115 122.820 -0.002 0.000 1.902 3092 A HA -0.224 4.096 4.320 0.000 0.000 0.217 3092 A C 2.236 179.804 177.584 -0.026 0.000 1.181 3092 A CA 2.071 54.103 52.037 -0.007 0.000 0.623 3092 A CB -0.490 18.512 19.000 0.002 0.000 0.818 3092 A HN 0.407 nan 8.150 nan 0.000 0.443 3093 M N -0.519 119.042 119.600 -0.066 0.000 2.159 3093 M HA -0.105 4.375 4.480 0.000 0.000 0.263 3093 M C 2.486 178.892 176.300 0.175 0.000 1.063 3093 M CA 1.473 56.780 55.300 0.012 0.000 1.110 3093 M CB -1.345 31.214 32.600 -0.069 0.000 1.374 3093 M HN 0.512 nan 8.290 nan 0.000 0.411 3094 A N -0.285 122.592 122.820 0.095 0.000 1.902 3094 A HA -0.085 4.235 4.320 0.000 0.000 0.217 3094 A C 2.386 179.909 177.584 -0.102 0.000 1.181 3094 A CA 1.639 53.542 52.037 -0.223 0.000 0.623 3094 A CB -0.890 17.844 19.000 -0.443 0.000 0.818 3094 A HN 0.293 nan 8.150 nan 0.000 0.443 3095 V N -0.475 119.410 119.914 -0.048 0.000 2.295 3095 V HA -0.262 3.858 4.120 0.000 0.000 0.246 3095 V C 2.734 178.822 176.094 -0.009 0.000 1.049 3095 V CA 2.318 64.603 62.300 -0.026 0.000 1.024 3095 V CB -0.735 31.086 31.823 -0.004 0.000 0.648 3095 V HN 0.598 nan 8.190 nan 0.000 0.447 3096 Q N -0.086 119.718 119.800 0.008 0.000 2.119 3096 Q HA -0.177 4.163 4.340 0.000 0.000 0.201 3096 Q C 1.844 177.860 176.000 0.027 0.000 0.972 3096 Q CA 1.660 57.472 55.803 0.015 0.000 0.847 3096 Q CB -0.408 28.339 28.738 0.016 0.000 0.903 3096 Q HN 0.618 nan 8.270 nan 0.000 0.433 3097 D N -0.792 119.642 120.400 0.057 0.000 2.178 3097 D HA -0.063 4.577 4.640 0.000 0.000 0.202 3097 D C 1.479 177.800 176.300 0.034 0.000 0.974 3097 D CA 1.213 55.258 54.000 0.075 0.000 0.841 3097 D CB -0.199 40.709 40.800 0.181 0.000 0.953 3097 D HN 0.336 nan 8.370 nan 0.000 0.478 3098 A N 0.335 123.156 122.820 0.002 0.000 1.930 3098 A HA -0.113 4.207 4.320 0.000 0.000 0.217 3098 A C 2.439 180.019 177.584 -0.007 0.000 1.175 3098 A CA 1.011 53.039 52.037 -0.015 0.000 0.627 3098 A CB -0.541 18.437 19.000 -0.036 0.000 0.815 3098 A HN 0.145 nan 8.150 nan 0.000 0.443 3099 V N -0.253 119.658 119.914 -0.005 0.000 2.323 3099 V HA -0.194 3.926 4.120 0.000 0.000 0.244 3099 V C 3.055 179.149 176.094 0.000 0.000 1.041 3099 V CA 1.782 64.078 62.300 -0.006 0.000 1.025 3099 V CB -1.220 30.597 31.823 -0.009 0.000 0.656 3099 V HN 0.593 nan 8.190 nan 0.000 0.451 3100 A N -0.124 122.701 122.820 0.008 0.000 1.908 3100 A HA -0.256 4.064 4.320 0.000 0.000 0.218 3100 A C 2.052 179.643 177.584 0.011 0.000 1.181 3100 A CA 1.965 54.009 52.037 0.011 0.000 0.627 3100 A CB -0.485 18.527 19.000 0.020 0.000 0.818 3100 A HN 0.638 nan 8.150 nan 0.000 0.445 3101 E N -1.575 118.633 120.200 0.013 0.000 2.511 3101 E HA 0.258 4.608 4.350 0.000 0.000 0.196 3101 E C 1.167 177.770 176.600 0.005 0.000 1.066 3101 E CA 0.298 56.705 56.400 0.012 0.000 0.871 3101 E CB -0.150 29.560 29.700 0.016 0.000 0.863 3101 E HN 0.766 nan 8.360 nan 0.000 0.520 3102 G N 1.024 109.825 108.800 0.001 0.000 2.179 3102 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 3102 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 3102 G C 0.912 175.809 174.900 -0.005 0.000 0.977 3102 G CA 0.452 45.550 45.100 -0.002 0.000 0.641 3102 G HN 0.332 nan 8.290 nan 0.000 0.533 3103 I N 0.052 120.619 120.570 -0.006 0.000 2.286 3103 I HA 0.072 4.242 4.170 0.000 0.000 0.248 3103 I C 1.361 177.472 176.117 -0.011 0.000 1.115 3103 I CA 1.168 62.462 61.300 -0.009 0.000 1.392 3103 I CB -0.054 37.937 38.000 -0.014 0.000 1.065 3103 I HN 0.193 nan 8.210 nan 0.000 0.418 3104 I N 1.863 122.425 120.570 -0.012 0.000 2.359 3104 I HA 0.256 4.426 4.170 0.000 0.000 0.284 3104 I C -2.324 173.784 176.117 -0.015 0.000 1.018 3104 I CA -2.033 59.258 61.300 -0.015 0.000 1.173 3104 I CB 1.122 39.111 38.000 -0.019 0.000 1.326 3104 I HN -0.269 nan 8.210 nan 0.000 0.462 3105 P HA -0.065 nan 4.420 nan 0.000 0.261 3105 P C 0.549 177.838 177.300 -0.018 0.000 1.173 3105 P CA 0.236 63.328 63.100 -0.014 0.000 0.760 3105 P CB 0.890 32.583 31.700 -0.012 0.000 0.783 3106 A N 4.273 127.084 122.820 -0.015 0.000 1.940 3106 A HA -0.203 4.117 4.320 0.000 0.000 0.219 3106 A C 1.524 179.095 177.584 -0.022 0.000 1.176 3106 A CA 2.001 54.028 52.037 -0.017 0.000 0.631 3106 A CB -1.014 17.979 19.000 -0.012 0.000 0.814 3106 A HN 0.633 nan 8.150 nan 0.000 0.446 3107 D N -0.878 119.511 120.400 -0.019 0.000 2.324 3107 D HA 0.007 4.647 4.640 0.000 0.000 0.235 3107 D C 0.933 177.217 176.300 -0.027 0.000 1.095 3107 D CA 0.679 54.666 54.000 -0.021 0.000 0.871 3107 D CB -0.169 40.622 40.800 -0.015 0.000 0.906 3107 D HN 0.638 nan 8.370 nan 0.000 0.522 3108 E N -0.607 119.573 120.200 -0.032 0.000 2.508 3108 E HA 0.274 4.624 4.350 0.000 0.000 0.217 3108 E C 1.806 178.368 176.600 -0.063 0.000 0.896 3108 E CA 0.257 56.633 56.400 -0.041 0.000 1.118 3108 E CB 0.510 30.191 29.700 -0.031 0.000 1.133 3108 E HN 0.238 nan 8.360 nan 0.000 0.526 3109 A N 1.670 124.454 122.820 -0.060 0.000 1.986 3109 A HA -0.213 4.107 4.320 0.000 0.000 0.220 3109 A C 1.522 179.037 177.584 -0.116 0.000 1.171 3109 A CA 1.559 53.550 52.037 -0.078 0.000 0.640 3109 A CB -0.235 18.732 19.000 -0.054 0.000 0.811 3109 A HN 0.080 nan 8.150 nan 0.000 0.451 3110 D N -0.298 120.039 120.400 -0.105 0.000 2.340 3110 D HA 0.021 4.661 4.640 0.000 0.000 0.220 3110 D C -0.180 176.014 176.300 -0.178 0.000 1.039 3110 D CA 0.457 54.381 54.000 -0.128 0.000 0.866 3110 D CB 0.143 40.894 40.800 -0.081 0.000 0.913 3110 D HN 0.402 nan 8.370 nan 0.000 0.523 3111 D N 0.344 120.635 120.400 -0.181 0.000 2.673 3111 D HA 0.197 4.837 4.640 0.000 0.000 0.278 3111 D C 0.265 176.424 176.300 -0.235 0.000 1.393 3111 D CA -0.034 53.851 54.000 -0.191 0.000 0.805 3111 D CB 1.433 42.182 40.800 -0.085 0.000 1.110 3111 D HN 0.116 nan 8.370 nan 0.000 0.476 3112 L N -0.089 120.924 121.223 -0.351 0.000 2.333 3112 L HA 0.514 4.854 4.340 0.000 0.000 0.263 3112 L C -1.173 175.372 176.870 -0.541 0.000 1.014 3112 L CA -1.010 53.665 54.840 -0.275 0.000 0.820 3112 L CB 1.914 43.897 42.059 -0.127 0.000 1.352 3112 L HN -0.156 nan 8.230 nan 0.000 0.421 3113 Y N 0.124 120.363 120.300 -0.102 0.000 2.477 3113 Y HA 0.634 5.184 4.550 0.000 0.000 0.347 3113 Y C -0.504 175.406 175.900 0.018 0.000 0.981 3113 Y CA -0.880 57.136 58.100 -0.139 0.000 1.033 3113 Y CB 2.298 40.633 38.460 -0.209 0.000 1.245 3113 Y HN 0.039 nan 8.280 nan 0.000 0.455 3114 V N 4.641 124.695 119.914 0.233 0.000 2.604 3114 V HA 0.507 4.628 4.120 0.000 0.000 0.305 3114 V C -0.704 175.584 176.094 0.324 0.000 1.043 3114 V CA -0.957 61.474 62.300 0.218 0.000 0.888 3114 V CB 1.937 33.836 31.823 0.127 0.000 0.995 3114 V HN 0.556 nan 8.190 nan 0.000 0.429 3115 L N 4.893 126.292 121.223 0.292 0.000 2.325 3115 L HA 0.730 5.070 4.340 0.000 0.000 0.281 3115 L C -0.959 176.061 176.870 0.251 0.000 1.004 3115 L CA -0.754 54.317 54.840 0.385 0.000 0.823 3115 L CB 1.943 44.255 42.059 0.422 0.000 1.236 3115 L HN 0.362 nan 8.230 nan 0.000 0.415 3116 V N 1.715 121.643 119.914 0.024 0.000 2.443 3116 V HA 0.540 4.660 4.120 0.000 0.000 0.293 3116 V C 0.470 175.950 176.094 -1.023 0.000 1.021 3116 V CA -0.562 61.565 62.300 -0.290 0.000 0.848 3116 V CB 1.653 33.388 31.823 -0.146 0.000 0.998 3116 V HN 0.858 nan 8.190 nan 0.000 0.424 3117 G N 3.623 111.864 108.800 -0.931 0.000 2.320 3117 G HA2 0.575 4.535 3.960 0.000 0.000 0.300 3117 G HA3 0.575 4.535 3.960 0.000 0.000 0.300 3117 G C -0.733 173.972 174.900 -0.326 0.000 1.126 3117 G CA -0.304 44.229 45.100 -0.945 0.000 0.896 3117 G HN 0.548 nan 8.290 nan 0.000 0.436 3118 V N 2.846 122.613 119.914 -0.246 0.000 2.513 3118 V HA 0.514 4.634 4.120 0.000 0.000 0.299 3118 V C -0.774 175.353 176.094 0.055 0.000 1.035 3118 V CA -0.872 61.381 62.300 -0.079 0.000 0.889 3118 V CB 1.603 33.333 31.823 -0.156 0.000 0.988 3118 V HN 0.665 nan 8.190 nan 0.000 0.440 3119 F N 5.872 125.820 119.950 -0.002 0.000 2.427 3119 F HA 0.754 5.281 4.527 0.000 0.000 0.346 3119 F C -0.458 175.379 175.800 0.060 0.000 1.120 3119 F CA -0.744 57.287 58.000 0.051 0.000 1.033 3119 F CB 0.922 39.984 39.000 0.104 0.000 1.126 3119 F HN 0.335 nan 8.300 nan 0.000 0.462 3120 I N 6.801 126.898 120.570 -0.788 0.000 2.531 3120 I HA 0.114 4.284 4.170 0.000 0.000 0.283 3120 I C -0.544 175.139 176.117 -0.723 0.000 1.083 3120 I CA -0.727 60.233 61.300 -0.566 0.000 1.071 3120 I CB 1.097 38.938 38.000 -0.264 0.000 1.210 3120 I HN 0.601 nan 8.210 nan 0.000 0.450 3121 H N 6.940 125.522 119.070 -0.813 0.000 2.948 3121 H HA -0.070 4.486 4.556 0.000 0.000 0.351 3121 H C 0.691 175.911 175.328 -0.180 0.000 1.079 3121 H CA 0.624 56.434 56.048 -0.397 0.000 1.407 3121 H CB 1.043 30.746 29.762 -0.099 0.000 1.373 3121 H HN 0.778 nan 8.280 nan 0.000 0.605 3122 W N 4.749 125.823 121.300 -0.378 0.000 2.538 3122 W HA -0.038 4.622 4.660 0.000 0.000 0.254 3122 W C 0.084 176.653 176.519 0.084 0.000 1.249 3122 W CA 0.413 57.673 57.345 -0.141 0.000 1.253 3122 W CB -0.232 29.115 29.460 -0.188 0.000 1.130 3122 W HN 0.624 nan 8.180 nan 0.000 0.618 3123 E N 0.671 120.718 120.200 -0.256 0.000 2.476 3123 E HA 0.244 4.594 4.350 0.000 0.000 0.196 3123 E C 0.960 177.445 176.600 -0.193 0.000 1.029 3123 E CA -0.199 55.938 56.400 -0.439 0.000 0.896 3123 E CB 0.453 29.743 29.700 -0.682 0.000 1.012 3123 E HN 0.097 nan 8.360 nan 0.000 0.475 3124 A N 0.906 123.679 122.820 -0.078 0.000 2.531 3124 A HA 0.322 4.643 4.320 0.000 0.000 0.236 3124 A C 0.870 178.416 177.584 -0.064 0.000 1.062 3124 A CA 0.921 52.921 52.037 -0.061 0.000 0.760 3124 A CB 0.428 19.403 19.000 -0.042 0.000 0.995 3124 A HN 0.280 nan 8.150 nan 0.000 0.501 3125 A N 1.070 123.854 122.820 -0.059 0.000 1.999 3125 A HA 0.291 4.611 4.320 0.000 0.000 0.190 3125 A C 0.488 178.043 177.584 -0.049 0.000 1.737 3125 A CA 0.543 52.549 52.037 -0.052 0.000 1.257 3125 A CB 0.082 19.048 19.000 -0.057 0.000 1.401 3125 A HN 0.693 nan 8.150 nan 0.000 0.430 3126 D N 1.208 121.574 120.400 -0.057 0.000 2.393 3126 D HA 0.230 4.870 4.640 0.000 0.000 0.232 3126 D C -0.082 176.168 176.300 -0.083 0.000 1.192 3126 D CA -0.158 53.801 54.000 -0.068 0.000 0.882 3126 D CB 0.617 41.370 40.800 -0.078 0.000 1.038 3126 D HN 0.152 nan 8.370 nan 0.000 0.499 3127 D N 3.103 123.462 120.400 -0.068 0.000 2.133 3127 D HA -0.192 4.448 4.640 0.000 0.000 0.195 3127 D C 1.786 178.034 176.300 -0.087 0.000 0.997 3127 D CA 1.376 55.336 54.000 -0.066 0.000 0.840 3127 D CB -0.048 40.722 40.800 -0.050 0.000 0.947 3127 D HN 0.571 nan 8.370 nan 0.000 0.452 3128 A N 0.950 123.710 122.820 -0.100 0.000 1.908 3128 A HA -0.230 4.090 4.320 0.000 0.000 0.218 3128 A C 2.093 179.556 177.584 -0.202 0.000 1.181 3128 A CA 1.600 53.565 52.037 -0.120 0.000 0.627 3128 A CB -0.352 18.583 19.000 -0.109 0.000 0.818 3128 A HN 0.173 nan 8.150 nan 0.000 0.445 3129 K N -0.581 119.651 120.400 -0.280 0.000 2.062 3129 K HA 0.046 4.366 4.320 0.000 0.000 0.205 3129 K C 1.827 178.124 176.600 -0.505 0.000 1.051 3129 K CA 1.263 57.194 56.287 -0.593 0.000 0.941 3129 K CB -0.321 31.845 32.500 -0.558 0.000 0.719 3129 K HN 0.515 nan 8.250 nan 0.000 0.440 3130 I N 1.381 121.828 120.570 -0.205 0.000 2.127 3130 I HA -0.364 3.806 4.170 0.000 0.000 0.241 3130 I C 2.844 178.945 176.117 -0.027 0.000 1.075 3130 I CA 1.479 62.742 61.300 -0.061 0.000 1.334 3130 I CB -0.301 37.673 38.000 -0.043 0.000 1.040 3130 I HN 0.296 nan 8.210 nan 0.000 0.405 3131 Q N 1.286 121.060 119.800 -0.043 0.000 2.050 3131 Q HA -0.284 4.056 4.340 0.000 0.000 0.202 3131 Q C 2.284 178.315 176.000 0.051 0.000 0.980 3131 Q CA 1.967 57.782 55.803 0.021 0.000 0.840 3131 Q CB -0.032 28.719 28.738 0.021 0.000 0.898 3131 Q HN 0.351 nan 8.270 nan 0.000 0.424 3132 K N -0.661 119.715 120.400 -0.040 0.000 2.025 3132 K HA -0.158 4.163 4.320 0.000 0.000 0.207 3132 K C 1.921 178.647 176.600 0.210 0.000 1.049 3132 K CA 1.390 57.693 56.287 0.027 0.000 0.933 3132 K CB -0.271 32.169 32.500 -0.099 0.000 0.714 3132 K HN 0.382 nan 8.250 nan 0.000 0.438 3133 Y N 0.756 121.104 120.300 0.079 0.000 2.181 3133 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 3133 Y C 2.327 178.268 175.900 0.069 0.000 1.146 3133 Y CA 0.453 58.593 58.100 0.066 0.000 1.164 3133 Y CB -0.099 38.390 38.460 0.048 0.000 0.982 3133 Y HN 0.228 nan 8.280 nan 0.000 0.515 3134 N N -0.191 118.648 118.700 0.231 0.000 2.244 3134 N HA -0.205 4.535 4.740 0.000 0.000 0.183 3134 N C 1.654 177.227 175.510 0.106 0.000 1.016 3134 N CA 1.191 54.324 53.050 0.137 0.000 0.866 3134 N CB -0.469 38.071 38.487 0.088 0.000 0.980 3134 N HN 0.416 nan 8.380 nan 0.000 0.430 3135 Y N 2.476 122.803 120.300 0.046 0.000 2.145 3135 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 3135 Y C 2.258 178.177 175.900 0.031 0.000 1.145 3135 Y CA 1.534 59.646 58.100 0.020 0.000 1.148 3135 Y CB -0.120 38.347 38.460 0.011 0.000 0.981 3135 Y HN -0.059 nan 8.280 nan 0.000 0.507 3136 E N 0.573 120.850 120.200 0.129 0.000 2.051 3136 E HA -0.210 4.140 4.350 0.000 0.000 0.192 3136 E C 2.443 179.011 176.600 -0.055 0.000 0.991 3136 E CA 1.227 57.649 56.400 0.037 0.000 0.799 3136 E CB -0.818 28.982 29.700 0.166 0.000 0.748 3136 E HN 0.593 nan 8.360 nan 0.000 0.449 3137 A N 0.940 123.758 122.820 -0.004 0.000 1.933 3137 A HA -0.148 4.172 4.320 0.000 0.000 0.218 3137 A C 2.460 180.014 177.584 -0.050 0.000 1.175 3137 A CA 2.058 54.083 52.037 -0.020 0.000 0.628 3137 A CB -0.851 18.163 19.000 0.023 0.000 0.814 3137 A HN 0.237 nan 8.150 nan 0.000 0.444 3138 T N -0.567 113.938 114.554 -0.082 0.000 2.777 3138 T HA -0.113 4.237 4.350 0.000 0.000 0.266 3138 T C 1.990 176.601 174.700 -0.148 0.000 1.040 3138 T CA 1.627 63.666 62.100 -0.101 0.000 1.141 3138 T CB -0.136 68.665 68.868 -0.112 0.000 0.868 3138 T HN 0.572 nan 8.240 nan 0.000 0.444 3139 K N 0.596 120.842 120.400 -0.258 0.000 2.097 3139 K HA 0.051 4.371 4.320 0.000 0.000 0.206 3139 K C 2.261 178.780 176.600 -0.135 0.000 1.049 3139 K CA 0.835 56.969 56.287 -0.255 0.000 0.933 3139 K CB -0.260 31.991 32.500 -0.414 0.000 0.717 3139 K HN 0.252 nan 8.250 nan 0.000 0.442 3140 L N 0.485 121.644 121.223 -0.107 0.000 2.046 3140 L HA -0.185 4.155 4.340 0.000 0.000 0.208 3140 L C 2.167 179.011 176.870 -0.044 0.000 1.077 3140 L CA 1.372 56.175 54.840 -0.063 0.000 0.747 3140 L CB -0.226 41.801 42.059 -0.054 0.000 0.896 3140 L HN 0.232 nan 8.230 nan 0.000 0.432 3141 S N 0.077 115.754 115.700 -0.039 0.000 2.368 3141 S HA -0.175 4.295 4.470 0.000 0.000 0.225 3141 S C 1.841 176.432 174.600 -0.014 0.000 1.030 3141 S CA 1.335 59.526 58.200 -0.015 0.000 0.999 3141 S CB -0.263 62.936 63.200 -0.002 0.000 0.844 3141 S HN 0.333 nan 8.310 nan 0.000 0.459 3142 I N 1.274 121.825 120.570 -0.031 0.000 2.179 3142 I HA -0.226 3.944 4.170 0.000 0.000 0.242 3142 I C 2.792 178.897 176.117 -0.020 0.000 1.088 3142 I CA 1.339 62.624 61.300 -0.024 0.000 1.357 3142 I CB -0.368 37.607 38.000 -0.042 0.000 1.051 3142 I HN 0.260 nan 8.210 nan 0.000 0.409 3143 Q N 1.289 121.071 119.800 -0.030 0.000 2.096 3143 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 3143 Q C 2.195 178.187 176.000 -0.013 0.000 0.982 3143 Q CA 1.833 57.622 55.803 -0.022 0.000 0.850 3143 Q CB -0.112 28.610 28.738 -0.028 0.000 0.901 3143 Q HN 0.311 nan 8.270 nan 0.000 0.422 3144 R N -0.643 119.850 120.500 -0.012 0.000 2.066 3144 R HA 0.002 4.342 4.340 0.000 0.000 0.232 3144 R C 2.344 178.645 176.300 0.002 0.000 1.131 3144 R CA 1.218 57.315 56.100 -0.005 0.000 0.955 3144 R CB -0.583 29.715 30.300 -0.004 0.000 0.851 3144 R HN 0.351 nan 8.270 nan 0.000 0.432 3145 A N 0.599 123.423 122.820 0.006 0.000 1.908 3145 A HA -0.134 4.186 4.320 0.000 0.000 0.218 3145 A C 2.314 179.905 177.584 0.012 0.000 1.181 3145 A CA 1.469 53.514 52.037 0.014 0.000 0.627 3145 A CB -0.669 18.345 19.000 0.022 0.000 0.818 3145 A HN 0.146 nan 8.150 nan 0.000 0.445 3146 V N 1.046 120.964 119.914 0.006 0.000 2.568 3146 V HA -0.196 3.924 4.120 0.000 0.000 0.253 3146 V C 1.412 177.508 176.094 0.004 0.000 1.072 3146 V CA 1.969 64.272 62.300 0.004 0.000 1.084 3146 V CB -0.730 31.092 31.823 -0.001 0.000 0.676 3146 V HN 0.588 nan 8.190 nan 0.000 0.469 3147 N N -0.176 118.526 118.700 0.002 0.000 2.230 3147 N HA 0.145 4.886 4.740 0.000 0.000 0.202 3147 N C 1.406 176.918 175.510 0.004 0.000 1.119 3147 N CA 0.867 53.918 53.050 0.002 0.000 0.851 3147 N CB 0.891 39.378 38.487 -0.001 0.000 0.990 3147 N HN 0.504 nan 8.380 nan 0.000 0.497 3148 G N 1.358 110.163 108.800 0.008 0.000 2.249 3148 G HA2 -0.285 3.675 3.960 0.000 0.000 0.273 3148 G HA3 -0.285 3.675 3.960 0.000 0.000 0.273 3148 G C -0.242 174.662 174.900 0.008 0.000 1.036 3148 G CA 0.259 45.365 45.100 0.010 0.000 0.824 3148 G HN 0.415 nan 8.290 nan 0.000 0.504 3149 E N 0.637 120.841 120.200 0.006 0.000 2.222 3149 E HA 0.480 4.830 4.350 0.000 0.000 0.272 3149 E C -2.186 174.417 176.600 0.005 0.000 0.982 3149 E CA -2.028 54.374 56.400 0.003 0.000 0.842 3149 E CB 1.822 31.521 29.700 -0.001 0.000 1.144 3149 E HN 0.206 nan 8.360 nan 0.000 0.397 3150 P HA 0.090 nan 4.420 nan 0.000 0.279 3150 P C -0.731 176.572 177.300 0.004 0.000 1.239 3150 P CA -0.437 62.664 63.100 0.001 0.000 0.789 3150 P CB 0.785 32.484 31.700 -0.001 0.000 0.933 3151 K N 1.805 122.207 120.400 0.003 0.000 2.380 3151 K HA 0.139 4.459 4.320 0.000 0.000 0.267 3151 K C 1.596 178.199 176.600 0.004 0.000 0.990 3151 K CA 0.036 56.326 56.287 0.004 0.000 0.946 3151 K CB 0.221 32.723 32.500 0.003 0.000 0.937 3151 K HN 0.500 nan 8.250 nan 0.000 0.491 3152 A N 1.949 124.773 122.820 0.006 0.000 1.908 3152 A HA -0.217 4.103 4.320 0.000 0.000 0.218 3152 A C 2.155 179.741 177.584 0.004 0.000 1.181 3152 A CA 2.471 54.512 52.037 0.006 0.000 0.627 3152 A CB -0.705 18.299 19.000 0.006 0.000 0.818 3152 A HN 0.795 nan 8.150 nan 0.000 0.445 3153 S N -0.336 115.366 115.700 0.003 0.000 2.383 3153 S HA -0.133 4.338 4.470 0.000 0.000 0.229 3153 S C 1.711 176.311 174.600 0.001 0.000 1.030 3153 S CA 1.482 59.683 58.200 0.002 0.000 1.002 3153 S CB -0.946 62.255 63.200 0.002 0.000 0.829 3153 S HN 0.272 nan 8.310 nan 0.000 0.467 3154 V N 1.696 121.611 119.914 0.001 0.000 2.358 3154 V HA -0.094 4.026 4.120 0.000 0.000 0.246 3154 V C 2.632 178.726 176.094 -0.001 0.000 1.047 3154 V CA 1.455 63.754 62.300 -0.001 0.000 1.035 3154 V CB -0.723 31.099 31.823 -0.002 0.000 0.658 3154 V HN 0.462 nan 8.190 nan 0.000 0.452 3155 V N -0.193 119.722 119.914 0.001 0.000 2.358 3155 V HA -0.238 3.882 4.120 0.000 0.000 0.246 3155 V C 2.556 178.652 176.094 0.003 0.000 1.047 3155 V CA 2.450 64.752 62.300 0.003 0.000 1.035 3155 V CB -1.101 30.726 31.823 0.006 0.000 0.658 3155 V HN 0.588 nan 8.190 nan 0.000 0.452 3156 T N -0.254 114.302 114.554 0.003 0.000 2.684 3156 T HA -0.238 4.112 4.350 0.000 0.000 0.267 3156 T C 1.842 176.543 174.700 0.002 0.000 1.036 3156 T CA 1.844 63.946 62.100 0.003 0.000 1.148 3156 T CB -0.261 68.608 68.868 0.003 0.000 0.863 3156 T HN 0.575 nan 8.240 nan 0.000 0.436 3157 E N 0.965 121.165 120.200 0.000 0.000 2.110 3157 E HA -0.149 4.201 4.350 0.000 0.000 0.193 3157 E C 2.096 178.695 176.600 -0.002 0.000 0.988 3157 E CA 1.008 57.408 56.400 -0.001 0.000 0.804 3157 E CB -0.027 29.672 29.700 -0.002 0.000 0.745 3157 E HN 0.678 nan 8.360 nan 0.000 0.458 3158 Q N 0.485 120.284 119.800 -0.002 0.000 2.172 3158 Q HA 0.105 4.445 4.340 0.000 0.000 0.217 3158 Q C 1.436 177.435 176.000 -0.002 0.000 0.832 3158 Q CA -0.300 55.501 55.803 -0.004 0.000 1.010 3158 Q CB 0.252 28.986 28.738 -0.007 0.000 1.133 3158 Q HN 0.144 nan 8.270 nan 0.000 0.489 3159 R N 0.704 121.205 120.500 0.001 0.000 2.096 3159 R HA -0.057 4.283 4.340 0.000 0.000 0.235 3159 R C 1.240 177.543 176.300 0.005 0.000 1.127 3159 R CA 0.801 56.904 56.100 0.005 0.000 0.968 3159 R CB -0.268 30.036 30.300 0.007 0.000 0.861 3159 R HN -0.029 nan 8.270 nan 0.000 0.440 3160 K N 1.183 121.585 120.400 0.003 0.000 2.365 3160 K HA -0.004 4.316 4.320 0.000 0.000 0.199 3160 K C 1.878 178.479 176.600 0.001 0.000 1.045 3160 K CA 1.437 57.725 56.287 0.003 0.000 0.962 3160 K CB 0.166 32.667 32.500 0.002 0.000 0.759 3160 K HN 0.463 nan 8.250 nan 0.000 0.469 3161 S N -0.774 114.925 115.700 -0.002 0.000 2.524 3161 S HA 0.291 4.761 4.470 0.000 0.000 0.215 3161 S C 0.865 175.460 174.600 -0.009 0.000 0.986 3161 S CA -0.372 57.824 58.200 -0.006 0.000 0.911 3161 S CB 0.213 63.408 63.200 -0.008 0.000 0.805 3161 S HN 0.138 nan 8.310 nan 0.000 0.501 3162 A N 1.570 124.387 122.820 -0.006 0.000 2.407 3162 A HA 0.584 4.904 4.320 0.000 0.000 0.248 3162 A C 0.076 177.658 177.584 -0.003 0.000 1.082 3162 A CA -0.118 51.912 52.037 -0.010 0.000 0.785 3162 A CB 0.190 19.186 19.000 -0.005 0.000 1.020 3162 A HN 0.288 nan 8.150 nan 0.000 0.489 3163 T N 2.552 117.095 114.554 -0.018 0.000 2.864 3163 T HA 0.280 4.631 4.350 0.000 0.000 0.299 3163 T C -0.601 174.090 174.700 -0.015 0.000 1.011 3163 T CA -0.176 61.920 62.100 -0.007 0.000 0.975 3163 T CB 0.193 69.046 68.868 -0.025 0.000 0.962 3163 T HN 0.675 nan 8.240 nan 0.000 0.448 3164 H N 4.930 123.957 119.070 -0.071 0.000 2.620 3164 H HA 0.225 4.781 4.556 0.000 0.000 0.313 3164 H C -1.888 173.349 175.328 -0.153 0.000 1.075 3164 H CA -2.054 53.931 56.048 -0.105 0.000 1.397 3164 H CB 1.731 31.462 29.762 -0.051 0.000 1.446 3164 H HN 0.286 nan 8.280 nan 0.000 0.493 3165 P HA -0.107 nan 4.420 nan 0.000 0.218 3165 P C 0.195 177.391 177.300 -0.175 0.000 1.146 3165 P CA 1.415 64.294 63.100 -0.369 0.000 0.813 3165 P CB 0.033 31.209 31.700 -0.875 0.000 0.778 3166 F N -2.688 117.524 119.950 0.436 0.000 2.724 3166 F HA 0.433 4.960 4.527 0.000 0.000 0.310 3166 F C 1.249 177.047 175.800 -0.004 0.000 1.107 3166 F CA -1.017 57.091 58.000 0.181 0.000 1.218 3166 F CB 0.175 39.282 39.000 0.178 0.000 1.042 3166 F HN -0.199 nan 8.300 nan 0.000 0.540 3167 A N 0.680 123.555 122.820 0.092 0.000 2.310 3167 A HA 0.604 4.924 4.320 0.000 0.000 0.260 3167 A C 1.491 179.091 177.584 0.028 0.000 1.112 3167 A CA 0.486 52.496 52.037 -0.045 0.000 0.804 3167 A CB 0.223 19.197 19.000 -0.044 0.000 1.081 3167 A HN 0.313 nan 8.150 nan 0.000 0.499 3168 A N 0.166 122.988 122.820 0.004 0.000 1.874 3168 A HA 0.136 4.456 4.320 0.000 0.000 0.214 3168 A C 0.959 178.556 177.584 0.022 0.000 1.189 3168 A CA 1.502 53.550 52.037 0.017 0.000 0.615 3168 A CB -0.484 18.519 19.000 0.005 0.000 0.830 3168 A HN 1.064 nan 8.150 nan 0.000 0.443 3169 N N -3.089 115.620 118.700 0.015 0.000 3.449 3169 N HA 0.456 5.196 4.740 0.000 0.000 0.312 3169 N C -0.056 175.464 175.510 0.015 0.000 1.582 3169 N CA 0.016 53.076 53.050 0.017 0.000 0.850 3169 N CB 0.485 38.978 38.487 0.012 0.000 1.822 3169 N HN 1.476 nan 8.380 nan 0.000 0.577 3170 A N 0.000 122.828 122.820 0.014 0.000 2.254 3170 A HA 0.000 4.320 4.320 0.000 0.000 0.244 3170 A CA 0.000 52.045 52.037 0.014 0.000 0.836 3170 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3170 A HN 0.000 nan 8.150 nan 0.000 0.486