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 1pp0_1_D DATA FIRST_RESID 3005 DATA SEQUENCE NVFQPVDQLP EDLIPSSIQV LKFSGKYLKL EQDKAYFDWP GFKTAIDNYT DATA SEQUENCE GEDLSFDKYD QSTINQQSQE VGAMVDKIAK FLHDAFAAVV DLSKLAAIIL DATA SEQUENCE NTFTNLEEES SSGFLQFNTN NVKKNSSWEY RVLFSVPFXX XAPSYFYSLV DATA SEQUENCE TTILITADIE EKTGWWGLTS STKKNFAVQI DALELVVKKG FKAP 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 3005 N HA 0.000 nan 4.740 nan 0.000 0.220 3005 N C 0.000 175.608 175.510 0.164 0.000 1.280 3005 N CA 0.000 53.135 53.050 0.141 0.000 0.885 3005 N CB 0.000 38.571 38.487 0.139 0.000 1.341 3006 V N -0.271 119.720 119.914 0.128 0.000 2.515 3006 V HA 0.103 4.221 4.120 -0.002 0.000 0.250 3006 V C -0.010 176.047 176.094 -0.062 0.000 1.058 3006 V CA 1.621 63.957 62.300 0.060 0.000 1.064 3006 V CB -0.623 31.270 31.823 0.116 0.000 0.675 3006 V HN 0.482 nan 8.190 nan 0.000 0.461 3007 F N -0.943 118.984 119.950 -0.039 0.000 2.551 3007 F HA 0.464 4.990 4.527 -0.002 0.000 0.316 3007 F C 0.196 175.854 175.800 -0.236 0.000 1.089 3007 F CA -0.767 57.127 58.000 -0.176 0.000 0.915 3007 F CB 1.629 40.449 39.000 -0.300 0.000 1.186 3007 F HN -0.180 nan 8.300 nan 0.000 0.456 3008 Q N 4.754 124.311 119.800 -0.406 0.000 2.307 3008 Q HA 0.292 4.631 4.340 -0.002 0.000 0.259 3008 Q C -2.572 173.201 176.000 -0.378 0.000 0.998 3008 Q CA -1.818 53.572 55.803 -0.689 0.000 0.923 3008 Q CB 1.089 29.029 28.738 -1.331 0.000 1.196 3008 Q HN 0.168 nan 8.270 nan 0.000 0.416 3009 P HA 0.102 nan 4.420 nan 0.000 0.281 3009 P C -1.324 175.889 177.300 -0.145 0.000 1.252 3009 P CA -0.198 62.808 63.100 -0.157 0.000 0.778 3009 P CB 1.045 32.701 31.700 -0.073 0.000 0.895 3010 V N 4.483 124.321 119.914 -0.128 0.000 2.398 3010 V HA 0.418 4.537 4.120 -0.002 0.000 0.282 3010 V C -0.443 175.703 176.094 0.086 0.000 1.014 3010 V CA -0.394 61.904 62.300 -0.003 0.000 0.838 3010 V CB 1.369 33.237 31.823 0.075 0.000 1.018 3010 V HN 0.690 nan 8.190 nan 0.000 0.432 3011 D N 3.867 124.302 120.400 0.058 0.000 2.609 3011 D HA 0.295 4.933 4.640 -0.002 0.000 0.239 3011 D C -0.750 175.574 176.300 0.039 0.000 1.229 3011 D CA -0.741 53.297 54.000 0.064 0.000 0.808 3011 D CB 2.482 43.296 40.800 0.024 0.000 1.448 3011 D HN 0.488 nan 8.370 nan 0.000 0.433 3012 Q N 0.755 120.581 119.800 0.043 0.000 2.217 3012 Q HA 0.353 4.692 4.340 -0.002 0.000 0.340 3012 Q C -0.497 175.511 176.000 0.013 0.000 0.893 3012 Q CA -0.563 55.257 55.803 0.029 0.000 1.142 3012 Q CB 0.411 29.176 28.738 0.045 0.000 1.288 3012 Q HN 0.301 nan 8.270 nan 0.000 0.426 3013 L N 1.641 122.848 121.223 -0.026 0.000 2.395 3013 L HA 0.459 4.798 4.340 -0.002 0.000 0.269 3013 L C -1.986 174.845 176.870 -0.065 0.000 1.133 3013 L CA -2.077 52.719 54.840 -0.073 0.000 0.812 3013 L CB 0.376 42.311 42.059 -0.206 0.000 1.125 3013 L HN 0.092 nan 8.230 nan 0.000 0.452 3014 P HA -0.007 nan 4.420 nan 0.000 0.269 3014 P C 0.312 177.578 177.300 -0.056 0.000 1.209 3014 P CA -0.335 62.743 63.100 -0.036 0.000 0.776 3014 P CB 0.426 32.115 31.700 -0.018 0.000 0.876 3015 E N 1.655 121.832 120.200 -0.037 0.000 2.393 3015 E HA -0.267 4.082 4.350 -0.002 0.000 0.201 3015 E C 0.704 177.280 176.600 -0.041 0.000 1.025 3015 E CA 1.247 57.624 56.400 -0.038 0.000 0.856 3015 E CB -0.488 29.198 29.700 -0.022 0.000 0.771 3015 E HN 0.526 nan 8.360 nan 0.000 0.526 3016 D N 1.120 121.496 120.400 -0.040 0.000 2.348 3016 D HA -0.085 4.554 4.640 -0.002 0.000 0.211 3016 D C 1.717 177.986 176.300 -0.052 0.000 0.998 3016 D CA 0.288 54.268 54.000 -0.033 0.000 0.873 3016 D CB -0.049 40.741 40.800 -0.016 0.000 0.925 3016 D HN 0.343 nan 8.370 nan 0.000 0.524 3017 L N 0.103 121.262 121.223 -0.108 0.000 2.693 3017 L HA 0.137 4.476 4.340 -0.002 0.000 0.235 3017 L C 2.031 178.734 176.870 -0.278 0.000 1.127 3017 L CA -0.313 54.401 54.840 -0.210 0.000 0.914 3017 L CB 0.307 42.156 42.059 -0.349 0.000 1.193 3017 L HN -0.129 nan 8.230 nan 0.000 0.502 3018 I N 1.072 121.541 120.570 -0.169 0.000 2.226 3018 I HA -0.142 4.027 4.170 -0.002 0.000 0.245 3018 I C -0.065 176.010 176.117 -0.070 0.000 1.100 3018 I CA 1.608 62.830 61.300 -0.130 0.000 1.374 3018 I CB -2.105 35.850 38.000 -0.075 0.000 1.057 3018 I HN 0.142 nan 8.210 nan 0.000 0.413 3019 P HA -0.083 nan 4.420 nan 0.000 0.216 3019 P C 2.018 179.353 177.300 0.058 0.000 1.150 3019 P CA 1.492 64.598 63.100 0.009 0.000 0.837 3019 P CB 0.048 31.753 31.700 0.008 0.000 0.786 3020 S N -0.342 115.407 115.700 0.082 0.000 2.368 3020 S HA -0.134 4.335 4.470 -0.002 0.000 0.224 3020 S C 2.081 176.890 174.600 0.349 0.000 1.029 3020 S CA 1.696 60.051 58.200 0.259 0.000 0.988 3020 S CB -1.073 62.353 63.200 0.377 0.000 0.838 3020 S HN 0.320 nan 8.310 nan 0.000 0.462 3021 S N 1.800 117.574 115.700 0.124 0.000 2.402 3021 S HA -0.004 4.465 4.470 -0.002 0.000 0.229 3021 S C 1.722 176.410 174.600 0.146 0.000 1.021 3021 S CA 0.607 58.896 58.200 0.147 0.000 0.974 3021 S CB -0.504 62.629 63.200 -0.111 0.000 0.800 3021 S HN 0.314 nan 8.310 nan 0.000 0.484 3022 I N 1.854 122.484 120.570 0.100 0.000 2.315 3022 I HA -0.057 4.112 4.170 -0.002 0.000 0.248 3022 I C 2.696 178.900 176.117 0.145 0.000 1.117 3022 I CA 1.073 62.427 61.300 0.090 0.000 1.404 3022 I CB -1.410 36.622 38.000 0.054 0.000 1.071 3022 I HN 0.350 nan 8.210 nan 0.000 0.419 3023 Q N 0.374 120.293 119.800 0.199 0.000 2.167 3023 Q HA -0.068 4.271 4.340 -0.002 0.000 0.202 3023 Q C 2.518 178.789 176.000 0.451 0.000 0.970 3023 Q CA 0.997 56.944 55.803 0.239 0.000 0.855 3023 Q CB -0.469 28.361 28.738 0.153 0.000 0.911 3023 Q HN 0.363 nan 8.270 nan 0.000 0.438 3024 V N 1.166 121.361 119.914 0.469 0.000 2.427 3024 V HA -0.192 3.927 4.120 -0.002 0.000 0.248 3024 V C 2.264 178.510 176.094 0.253 0.000 1.051 3024 V CA 1.057 63.597 62.300 0.399 0.000 1.048 3024 V CB -0.507 31.445 31.823 0.216 0.000 0.666 3024 V HN 0.293 nan 8.190 nan 0.000 0.456 3025 L N 0.513 121.823 121.223 0.146 0.000 2.056 3025 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 3025 L C 2.393 179.328 176.870 0.107 0.000 1.078 3025 L CA 2.130 56.995 54.840 0.041 0.000 0.749 3025 L CB -0.961 41.123 42.059 0.042 0.000 0.901 3025 L HN 0.383 nan 8.230 nan 0.000 0.433 3026 K N -1.066 119.437 120.400 0.172 0.000 2.057 3026 K HA -0.255 4.064 4.320 -0.002 0.000 0.207 3026 K C 2.211 178.969 176.600 0.263 0.000 1.049 3026 K CA 1.470 57.862 56.287 0.175 0.000 0.931 3026 K CB -0.347 32.244 32.500 0.151 0.000 0.714 3026 K HN 0.163 nan 8.250 nan 0.000 0.440 3027 F N 1.775 121.840 119.950 0.192 0.000 2.075 3027 F HA -0.170 4.355 4.527 -0.002 0.000 0.297 3027 F C 2.111 178.109 175.800 0.330 0.000 1.113 3027 F CA 1.798 59.977 58.000 0.299 0.000 1.218 3027 F CB -0.757 38.499 39.000 0.427 0.000 0.984 3027 F HN -0.014 nan 8.300 nan 0.000 0.472 3028 S N 0.235 115.951 115.700 0.026 0.000 2.382 3028 S HA -0.124 4.345 4.470 -0.002 0.000 0.228 3028 S C 2.315 176.947 174.600 0.053 0.000 1.027 3028 S CA 1.114 59.131 58.200 -0.305 0.000 0.991 3028 S CB -1.285 61.461 63.200 -0.757 0.000 0.823 3028 S HN 0.609 nan 8.310 nan 0.000 0.469 3029 G N 1.539 110.401 108.800 0.103 0.000 2.470 3029 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.220 3029 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.220 3029 G C 1.224 176.143 174.900 0.033 0.000 1.121 3029 G CA 0.430 45.612 45.100 0.137 0.000 0.766 3029 G HN 0.463 nan 8.290 nan 0.000 0.553 3030 K N -0.584 119.780 120.400 -0.060 0.000 2.555 3030 K HA 0.042 4.361 4.320 -0.002 0.000 0.193 3030 K C 0.323 176.504 176.600 -0.699 0.000 1.032 3030 K CA 0.337 56.429 56.287 -0.325 0.000 1.004 3030 K CB 0.035 32.325 32.500 -0.351 0.000 0.804 3030 K HN 0.483 nan 8.250 nan 0.000 0.496 3031 Y N 0.268 120.507 120.300 -0.102 0.000 2.720 3031 Y HA 0.188 4.738 4.550 -0.001 0.000 0.277 3031 Y C -0.215 175.520 175.900 -0.274 0.000 1.144 3031 Y CA -0.882 57.059 58.100 -0.265 0.000 1.221 3031 Y CB 0.410 38.561 38.460 -0.515 0.000 1.163 3031 Y HN -0.070 nan 8.280 nan 0.000 0.537 3032 L N 1.858 123.060 121.223 -0.035 0.000 2.265 3032 L HA 0.356 4.695 4.340 -0.002 0.000 0.288 3032 L C -0.120 176.734 176.870 -0.027 0.000 1.058 3032 L CA -0.542 54.313 54.840 0.026 0.000 0.809 3032 L CB 0.658 42.745 42.059 0.047 0.000 1.179 3032 L HN 0.005 nan 8.230 nan 0.000 0.429 3033 K N 5.182 125.580 120.400 -0.003 0.000 2.240 3033 K HA 0.425 4.744 4.320 -0.002 0.000 0.271 3033 K C -1.391 175.223 176.600 0.025 0.000 1.018 3033 K CA -0.768 55.523 56.287 0.007 0.000 0.874 3033 K CB 1.018 33.534 32.500 0.026 0.000 1.098 3033 K HN 0.600 nan 8.250 nan 0.000 0.458 3034 L N 3.868 125.092 121.223 0.002 0.000 2.296 3034 L HA 0.457 4.795 4.340 -0.002 0.000 0.286 3034 L C -1.189 175.687 176.870 0.011 0.000 1.023 3034 L CA 0.226 55.064 54.840 -0.003 0.000 0.812 3034 L CB 1.313 43.359 42.059 -0.021 0.000 1.223 3034 L HN 0.812 nan 8.230 nan 0.000 0.421 3035 E N 3.347 123.562 120.200 0.025 0.000 2.354 3035 E HA 0.277 4.626 4.350 -0.002 0.000 0.283 3035 E C -1.182 175.435 176.600 0.029 0.000 0.938 3035 E CA -0.357 56.059 56.400 0.027 0.000 0.777 3035 E CB 1.170 30.894 29.700 0.040 0.000 1.222 3035 E HN 0.675 nan 8.360 nan 0.000 0.423 3036 Q N 2.743 122.552 119.800 0.015 0.000 2.475 3036 Q HA -0.241 4.098 4.340 -0.002 0.000 0.280 3036 Q C -0.800 175.202 176.000 0.003 0.000 1.234 3036 Q CA 0.952 56.761 55.803 0.011 0.000 0.873 3036 Q CB -1.270 27.479 28.738 0.019 0.000 1.256 3036 Q HN 0.832 nan 8.270 nan 0.000 0.475 3037 D N -1.586 118.811 120.400 -0.006 0.000 3.012 3037 D HA -0.156 4.483 4.640 -0.002 0.000 0.222 3037 D C -0.377 175.897 176.300 -0.043 0.000 1.167 3037 D CA 1.716 55.704 54.000 -0.021 0.000 0.854 3037 D CB -0.509 40.281 40.800 -0.015 0.000 1.107 3037 D HN 0.526 nan 8.370 nan 0.000 0.421 3038 K N -0.124 120.249 120.400 -0.043 0.000 2.378 3038 K HA 0.735 5.054 4.320 -0.002 0.000 0.252 3038 K C -0.509 175.994 176.600 -0.161 0.000 0.931 3038 K CA -0.614 55.600 56.287 -0.122 0.000 0.794 3038 K CB 2.420 34.892 32.500 -0.045 0.000 1.181 3038 K HN 0.041 nan 8.250 nan 0.000 0.425 3039 A N 3.085 125.716 122.820 -0.314 0.000 2.287 3039 A HA 0.645 4.964 4.320 -0.002 0.000 0.317 3039 A C -1.531 175.803 177.584 -0.416 0.000 1.220 3039 A CA -0.437 51.457 52.037 -0.239 0.000 0.835 3039 A CB 0.227 19.133 19.000 -0.158 0.000 1.180 3039 A HN 0.637 nan 8.150 nan 0.000 0.500 3040 Y N 0.529 120.833 120.300 0.007 0.000 2.512 3040 Y HA 0.508 5.058 4.550 -0.001 0.000 0.348 3040 Y C -0.295 175.642 175.900 0.063 0.000 0.990 3040 Y CA -1.011 57.112 58.100 0.040 0.000 1.033 3040 Y CB 1.677 40.165 38.460 0.046 0.000 1.259 3040 Y HN 0.697 nan 8.280 nan 0.000 0.461 3041 F N 2.563 122.553 119.950 0.068 0.000 2.471 3041 F HA 0.151 4.677 4.527 -0.002 0.000 0.353 3041 F C 0.379 176.149 175.800 -0.049 0.000 1.113 3041 F CA -0.582 57.354 58.000 -0.107 0.000 1.262 3041 F CB 0.493 39.307 39.000 -0.310 0.000 1.146 3041 F HN 0.458 nan 8.300 nan 0.000 0.578 3042 D N 5.362 125.344 120.400 -0.698 0.000 2.499 3042 D HA 0.061 4.700 4.640 -0.002 0.000 0.225 3042 D C 0.540 176.496 176.300 -0.573 0.000 1.124 3042 D CA -0.175 53.580 54.000 -0.408 0.000 0.938 3042 D CB -0.193 40.481 40.800 -0.209 0.000 1.014 3042 D HN 0.576 nan 8.370 nan 0.000 0.517 3043 W N 2.688 123.849 121.300 -0.231 0.000 2.355 3043 W HA -0.046 4.613 4.660 -0.001 0.000 0.309 3043 W C -0.677 175.766 176.519 -0.127 0.000 1.206 3043 W CA 0.657 57.950 57.345 -0.085 0.000 1.284 3043 W CB -0.914 28.616 29.460 0.116 0.000 1.145 3043 W HN 0.465 nan 8.180 nan 0.000 0.502 3044 P HA -0.163 nan 4.420 nan 0.000 0.215 3044 P C 1.708 178.985 177.300 -0.039 0.000 1.157 3044 P CA 2.625 65.742 63.100 0.029 0.000 0.868 3044 P CB -0.506 31.213 31.700 0.031 0.000 0.788 3045 G N -1.233 107.543 108.800 -0.040 0.000 2.418 3045 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.217 3045 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.217 3045 G C 1.389 176.121 174.900 -0.280 0.000 1.158 3045 G CA 0.302 45.385 45.100 -0.029 0.000 0.771 3045 G HN 0.170 nan 8.290 nan 0.000 0.545 3046 F N 1.561 121.117 119.950 -0.656 0.000 2.146 3046 F HA 0.124 4.650 4.527 -0.001 0.000 0.298 3046 F C 2.611 178.090 175.800 -0.536 0.000 1.096 3046 F CA 1.344 58.739 58.000 -1.008 0.000 1.275 3046 F CB -0.154 38.326 39.000 -0.867 0.000 1.008 3046 F HN 0.046 nan 8.300 nan 0.000 0.480 3047 K N -0.614 119.592 120.400 -0.323 0.000 2.057 3047 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 3047 K C 1.993 178.362 176.600 -0.384 0.000 1.049 3047 K CA 1.958 58.008 56.287 -0.396 0.000 0.931 3047 K CB -0.587 31.741 32.500 -0.286 0.000 0.714 3047 K HN 0.209 nan 8.250 nan 0.000 0.440 3048 T N 0.966 115.362 114.554 -0.264 0.000 2.746 3048 T HA -0.139 4.209 4.350 -0.002 0.000 0.267 3048 T C 1.990 176.590 174.700 -0.165 0.000 1.039 3048 T CA 1.345 63.341 62.100 -0.173 0.000 1.142 3048 T CB -0.284 68.530 68.868 -0.091 0.000 0.866 3048 T HN 0.337 nan 8.240 nan 0.000 0.444 3049 A N 1.186 123.867 122.820 -0.232 0.000 1.908 3049 A HA -0.070 4.249 4.320 -0.002 0.000 0.218 3049 A C 2.279 179.828 177.584 -0.057 0.000 1.181 3049 A CA 1.373 53.346 52.037 -0.107 0.000 0.627 3049 A CB -0.804 18.037 19.000 -0.265 0.000 0.818 3049 A HN 0.544 nan 8.150 nan 0.000 0.445 3050 I N -0.383 120.001 120.570 -0.310 0.000 2.315 3050 I HA -0.194 3.975 4.170 -0.002 0.000 0.248 3050 I C 1.756 177.784 176.117 -0.149 0.000 1.117 3050 I CA 1.282 62.423 61.300 -0.264 0.000 1.404 3050 I CB -0.458 37.203 38.000 -0.566 0.000 1.071 3050 I HN 0.268 nan 8.210 nan 0.000 0.419 3051 D N 1.035 121.308 120.400 -0.212 0.000 2.144 3051 D HA -0.125 4.514 4.640 -0.002 0.000 0.199 3051 D C 1.199 177.488 176.300 -0.018 0.000 0.984 3051 D CA 1.147 55.070 54.000 -0.128 0.000 0.834 3051 D CB -0.319 40.395 40.800 -0.143 0.000 0.955 3051 D HN 0.335 nan 8.370 nan 0.000 0.465 3052 N N 0.101 118.804 118.700 0.005 0.000 2.295 3052 N HA -0.058 4.681 4.740 -0.002 0.000 0.221 3052 N C -0.318 175.244 175.510 0.087 0.000 1.129 3052 N CA -0.183 52.889 53.050 0.037 0.000 0.836 3052 N CB -0.013 38.491 38.487 0.029 0.000 1.040 3052 N HN 0.229 nan 8.380 nan 0.000 0.494 3053 Y N 2.329 122.625 120.300 -0.006 0.000 2.436 3053 Y HA 0.088 4.637 4.550 -0.002 0.000 0.343 3053 Y C 0.772 176.679 175.900 0.011 0.000 1.008 3053 Y CA -0.431 57.676 58.100 0.012 0.000 1.241 3053 Y CB 0.493 38.955 38.460 0.003 0.000 1.153 3053 Y HN -0.044 nan 8.280 nan 0.000 0.521 3054 T N 2.897 117.118 114.554 -0.556 0.000 3.255 3054 T HA 0.567 4.916 4.350 -0.002 0.000 0.243 3054 T C 0.574 174.893 174.700 -0.635 0.000 1.057 3054 T CA -0.133 61.701 62.100 -0.443 0.000 1.121 3054 T CB -0.331 68.408 68.868 -0.216 0.000 1.104 3054 T HN 0.741 nan 8.240 nan 0.000 0.571 3055 G N 1.262 109.360 108.800 -1.170 0.000 2.940 3055 G HA2 0.589 4.548 3.960 -0.002 0.000 0.164 3055 G HA3 0.589 4.548 3.960 -0.002 0.000 0.164 3055 G C 0.427 175.253 174.900 -0.123 0.000 1.326 3055 G CA -0.273 44.439 45.100 -0.646 0.000 1.020 3055 G HN 0.351 nan 8.290 nan 0.000 0.586 3056 E N -1.468 118.803 120.200 0.120 0.000 2.646 3056 E HA 0.044 4.393 4.350 -0.002 0.000 0.207 3056 E C -0.238 176.474 176.600 0.187 0.000 0.922 3056 E CA 0.145 56.623 56.400 0.130 0.000 1.482 3056 E CB 0.235 29.976 29.700 0.069 0.000 1.509 3056 E HN 0.303 nan 8.360 nan 0.000 0.831 3057 D N 1.077 121.636 120.400 0.265 0.000 2.424 3057 D HA 0.263 4.902 4.640 -0.002 0.000 0.220 3057 D C -0.319 176.033 176.300 0.085 0.000 1.150 3057 D CA -0.025 54.093 54.000 0.198 0.000 0.831 3057 D CB 1.104 42.054 40.800 0.250 0.000 0.981 3057 D HN 0.081 nan 8.370 nan 0.000 0.500 3058 L N 0.150 121.435 121.223 0.102 0.000 2.464 3058 L HA 0.444 4.782 4.340 -0.002 0.000 0.266 3058 L C -1.281 175.570 176.870 -0.032 0.000 0.965 3058 L CA -0.350 54.362 54.840 -0.215 0.000 0.833 3058 L CB 2.427 44.046 42.059 -0.733 0.000 1.296 3058 L HN -0.255 nan 8.230 nan 0.000 0.405 3059 S N 3.545 119.199 115.700 -0.077 0.000 2.547 3059 S HA 0.594 5.063 4.470 -0.002 0.000 0.281 3059 S C -1.279 173.355 174.600 0.055 0.000 1.118 3059 S CA -0.492 57.724 58.200 0.026 0.000 0.947 3059 S CB 0.782 63.989 63.200 0.011 0.000 1.053 3059 S HN 0.464 nan 8.310 nan 0.000 0.482 3060 F N 4.480 124.407 119.950 -0.038 0.000 2.438 3060 F HA 0.426 4.952 4.527 -0.002 0.000 0.356 3060 F C 0.863 176.670 175.800 0.012 0.000 1.099 3060 F CA -0.585 57.404 58.000 -0.019 0.000 1.185 3060 F CB 1.045 40.040 39.000 -0.008 0.000 1.115 3060 F HN 0.787 nan 8.300 nan 0.000 0.526 3061 D N 3.650 123.769 120.400 -0.467 0.000 2.805 3061 D HA 0.111 4.750 4.640 -0.002 0.000 0.271 3061 D C -0.435 175.361 176.300 -0.839 0.000 1.166 3061 D CA 0.934 54.654 54.000 -0.467 0.000 1.004 3061 D CB 0.386 41.105 40.800 -0.135 0.000 1.136 3061 D HN 0.664 nan 8.370 nan 0.000 0.444 3062 K N -1.651 118.385 120.400 -0.606 0.000 2.607 3062 K HA 0.316 4.635 4.320 -0.002 0.000 0.287 3062 K C -1.916 174.879 176.600 0.324 0.000 0.996 3062 K CA -1.006 55.086 56.287 -0.325 0.000 0.876 3062 K CB 1.415 33.843 32.500 -0.121 0.000 1.496 3062 K HN 0.027 nan 8.250 nan 0.000 0.415 3063 Y N 1.231 121.743 120.300 0.354 0.000 2.361 3063 Y HA 0.493 5.042 4.550 -0.002 0.000 0.337 3063 Y C -1.839 174.204 175.900 0.239 0.000 0.965 3063 Y CA -0.523 57.796 58.100 0.365 0.000 1.091 3063 Y CB 2.059 40.736 38.460 0.362 0.000 1.182 3063 Y HN 0.745 nan 8.280 nan 0.000 0.450 3064 D N 4.259 124.410 120.400 -0.415 0.000 2.457 3064 D HA 0.395 5.034 4.640 -0.002 0.000 0.240 3064 D C -1.337 174.693 176.300 -0.451 0.000 1.041 3064 D CA -0.396 53.414 54.000 -0.317 0.000 0.861 3064 D CB 1.996 42.775 40.800 -0.035 0.000 1.394 3064 D HN 0.680 nan 8.370 nan 0.000 0.473 3065 Q N -0.942 118.733 119.800 -0.209 0.000 2.416 3065 Q HA 0.769 5.108 4.340 -0.002 0.000 0.281 3065 Q C -1.439 174.431 176.000 -0.217 0.000 1.067 3065 Q CA -1.027 54.658 55.803 -0.196 0.000 0.809 3065 Q CB 2.276 30.865 28.738 -0.250 0.000 1.418 3065 Q HN 0.193 nan 8.270 nan 0.000 0.411 3066 S N 0.591 116.046 115.700 -0.408 0.000 2.575 3066 S HA 0.588 5.057 4.470 -0.002 0.000 0.278 3066 S C -1.470 172.951 174.600 -0.299 0.000 1.139 3066 S CA -0.326 57.539 58.200 -0.558 0.000 0.954 3066 S CB 1.973 64.402 63.200 -1.286 0.000 1.054 3066 S HN 0.591 nan 8.310 nan 0.000 0.483 3067 T N 5.506 119.945 114.554 -0.191 0.000 2.791 3067 T HA 0.524 4.873 4.350 -0.002 0.000 0.288 3067 T C -0.535 174.111 174.700 -0.090 0.000 0.999 3067 T CA -0.329 61.711 62.100 -0.100 0.000 0.952 3067 T CB 0.330 69.165 68.868 -0.055 0.000 0.938 3067 T HN 0.566 nan 8.240 nan 0.000 0.444 3068 I N 3.393 123.923 120.570 -0.066 0.000 2.378 3068 I HA 0.351 4.520 4.170 -0.002 0.000 0.291 3068 I C 0.329 176.443 176.117 -0.005 0.000 0.992 3068 I CA -1.038 60.236 61.300 -0.044 0.000 1.154 3068 I CB 1.518 39.490 38.000 -0.046 0.000 1.315 3068 I HN 0.434 nan 8.210 nan 0.000 0.448 3069 N N 4.087 122.786 118.700 -0.002 0.000 2.415 3069 N HA 0.016 4.754 4.740 -0.002 0.000 0.248 3069 N C -0.237 175.289 175.510 0.028 0.000 1.271 3069 N CA 0.023 53.080 53.050 0.012 0.000 0.913 3069 N CB 0.541 39.031 38.487 0.005 0.000 1.129 3069 N HN 0.397 nan 8.380 nan 0.000 0.444 3070 Q N 1.336 121.156 119.800 0.034 0.000 2.304 3070 Q HA 0.004 4.343 4.340 -0.002 0.000 0.315 3070 Q C -0.663 175.357 176.000 0.034 0.000 1.075 3070 Q CA 1.325 57.153 55.803 0.042 0.000 0.988 3070 Q CB 0.159 28.910 28.738 0.022 0.000 1.146 3070 Q HN 0.403 nan 8.270 nan 0.000 0.383 3071 Q N 0.648 120.479 119.800 0.052 0.000 2.309 3071 Q HA 0.342 4.681 4.340 -0.002 0.000 0.273 3071 Q C -1.286 174.743 176.000 0.048 0.000 1.040 3071 Q CA -0.558 55.272 55.803 0.044 0.000 0.834 3071 Q CB 2.284 31.053 28.738 0.052 0.000 1.345 3071 Q HN 0.582 nan 8.270 nan 0.000 0.414 3072 S N 2.907 118.618 115.700 0.017 0.000 2.455 3072 S HA 0.232 4.701 4.470 -0.002 0.000 0.278 3072 S C -0.835 173.793 174.600 0.048 0.000 1.216 3072 S CA 0.145 58.345 58.200 0.000 0.000 1.055 3072 S CB 0.047 63.236 63.200 -0.019 0.000 0.939 3072 S HN 0.526 nan 8.310 nan 0.000 0.494 3073 Q N 2.955 122.818 119.800 0.104 0.000 2.633 3073 Q HA 0.456 4.794 4.340 -0.002 0.000 0.289 3073 Q C -1.489 174.644 176.000 0.222 0.000 0.940 3073 Q CA -1.175 54.713 55.803 0.141 0.000 0.785 3073 Q CB 0.760 29.584 28.738 0.145 0.000 1.467 3073 Q HN 0.544 nan 8.270 nan 0.000 0.401 3074 E N 0.297 120.587 120.200 0.150 0.000 2.349 3074 E HA 0.134 4.483 4.350 -0.002 0.000 0.265 3074 E C 0.730 177.400 176.600 0.118 0.000 1.064 3074 E CA -0.300 56.192 56.400 0.153 0.000 0.886 3074 E CB 1.582 31.330 29.700 0.081 0.000 1.036 3074 E HN 0.416 nan 8.360 nan 0.000 0.413 3075 V N 2.583 122.556 119.914 0.098 0.000 2.324 3075 V HA -0.273 3.846 4.120 -0.002 0.000 0.250 3075 V C 2.037 178.072 176.094 -0.100 0.000 1.060 3075 V CA 2.489 64.715 62.300 -0.123 0.000 1.042 3075 V CB -0.828 30.973 31.823 -0.037 0.000 0.650 3075 V HN 0.986 nan 8.190 nan 0.000 0.450 3076 G N -0.686 108.104 108.800 -0.017 0.000 2.418 3076 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.217 3076 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.217 3076 G C 1.757 176.650 174.900 -0.011 0.000 1.158 3076 G CA 1.067 46.163 45.100 -0.007 0.000 0.771 3076 G HN 0.633 nan 8.290 nan 0.000 0.545 3077 A N 0.542 123.361 122.820 -0.001 0.000 1.898 3077 A HA 0.036 4.355 4.320 -0.002 0.000 0.216 3077 A C 2.341 179.917 177.584 -0.013 0.000 1.181 3077 A CA 1.907 53.947 52.037 0.006 0.000 0.620 3077 A CB -0.396 18.621 19.000 0.027 0.000 0.819 3077 A HN 0.438 nan 8.150 nan 0.000 0.442 3078 M N -0.237 119.330 119.600 -0.055 0.000 2.086 3078 M HA -0.116 4.363 4.480 -0.002 0.000 0.261 3078 M C 1.861 178.108 176.300 -0.090 0.000 1.067 3078 M CA 1.996 57.236 55.300 -0.100 0.000 1.116 3078 M CB -0.238 32.203 32.600 -0.265 0.000 1.348 3078 M HN 0.171 nan 8.290 nan 0.000 0.407 3079 V N 1.242 121.099 119.914 -0.096 0.000 2.332 3079 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 3079 V C 1.865 177.967 176.094 0.014 0.000 1.055 3079 V CA 2.148 64.428 62.300 -0.034 0.000 1.038 3079 V CB -1.041 30.776 31.823 -0.009 0.000 0.651 3079 V HN 0.504 nan 8.190 nan 0.000 0.450 3080 D N 0.016 120.421 120.400 0.008 0.000 2.144 3080 D HA -0.153 4.486 4.640 -0.002 0.000 0.199 3080 D C 2.247 178.572 176.300 0.043 0.000 0.984 3080 D CA 1.191 55.205 54.000 0.023 0.000 0.834 3080 D CB -0.166 40.644 40.800 0.016 0.000 0.955 3080 D HN 0.461 nan 8.370 nan 0.000 0.465 3081 K N 0.166 120.588 120.400 0.036 0.000 2.097 3081 K HA -0.023 4.296 4.320 -0.002 0.000 0.205 3081 K C 2.301 178.959 176.600 0.097 0.000 1.050 3081 K CA 0.557 56.877 56.287 0.055 0.000 0.938 3081 K CB 0.073 32.590 32.500 0.029 0.000 0.718 3081 K HN 0.170 nan 8.250 nan 0.000 0.442 3082 I N 0.974 121.595 120.570 0.085 0.000 2.202 3082 I HA -0.239 3.930 4.170 -0.002 0.000 0.242 3082 I C 2.514 178.747 176.117 0.192 0.000 1.091 3082 I CA 1.035 62.421 61.300 0.144 0.000 1.368 3082 I CB -0.369 37.701 38.000 0.118 0.000 1.058 3082 I HN 0.117 nan 8.210 nan 0.000 0.410 3083 A N 0.703 123.603 122.820 0.134 0.000 1.933 3083 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 3083 A C 2.399 180.063 177.584 0.134 0.000 1.175 3083 A CA 1.814 53.918 52.037 0.113 0.000 0.628 3083 A CB -0.521 18.512 19.000 0.055 0.000 0.814 3083 A HN 0.363 nan 8.150 nan 0.000 0.444 3084 K N -1.442 119.039 120.400 0.134 0.000 2.026 3084 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 3084 K C 1.838 178.533 176.600 0.158 0.000 1.048 3084 K CA 1.698 58.072 56.287 0.145 0.000 0.929 3084 K CB -0.371 32.199 32.500 0.117 0.000 0.713 3084 K HN 0.366 nan 8.250 nan 0.000 0.439 3085 F N 1.938 121.916 119.950 0.048 0.000 2.069 3085 F HA -0.192 4.334 4.527 -0.002 0.000 0.298 3085 F C 1.763 177.590 175.800 0.045 0.000 1.113 3085 F CA 1.538 59.553 58.000 0.025 0.000 1.214 3085 F CB -0.315 38.703 39.000 0.030 0.000 0.978 3085 F HN -0.016 nan 8.300 nan 0.000 0.474 3086 L N -0.840 120.419 121.223 0.060 0.000 2.093 3086 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 3086 L C 2.513 179.416 176.870 0.055 0.000 1.085 3086 L CA 1.598 56.482 54.840 0.074 0.000 0.755 3086 L CB -1.008 41.167 42.059 0.194 0.000 0.904 3086 L HN 0.243 nan 8.230 nan 0.000 0.435 3087 H N 0.203 119.244 119.070 -0.049 0.000 2.357 3087 H HA -0.152 4.403 4.556 -0.002 0.000 0.301 3087 H C 1.814 177.066 175.328 -0.128 0.000 1.082 3087 H CA 1.692 57.698 56.048 -0.070 0.000 1.342 3087 H CB 0.028 29.760 29.762 -0.049 0.000 1.389 3087 H HN 0.190 nan 8.280 nan 0.000 0.511 3088 D N -0.006 120.242 120.400 -0.254 0.000 2.117 3088 D HA -0.095 4.544 4.640 -0.002 0.000 0.197 3088 D C 2.083 178.112 176.300 -0.452 0.000 0.987 3088 D CA 1.533 55.327 54.000 -0.343 0.000 0.829 3088 D CB -0.471 40.198 40.800 -0.217 0.000 0.961 3088 D HN 0.558 nan 8.370 nan 0.000 0.460 3089 A N -0.645 121.814 122.820 -0.603 0.000 2.021 3089 A HA 0.044 4.362 4.320 -0.002 0.000 0.216 3089 A C 0.702 177.634 177.584 -1.086 0.000 1.163 3089 A CA 0.444 51.921 52.037 -0.933 0.000 0.676 3089 A CB -0.067 18.114 19.000 -1.364 0.000 0.818 3089 A HN 0.151 nan 8.150 nan 0.000 0.453 3090 F N -1.181 118.583 119.950 -0.310 0.000 2.688 3090 F HA 0.495 5.021 4.527 -0.001 0.000 0.376 3090 F C 1.519 177.161 175.800 -0.263 0.000 1.428 3090 F CA -0.416 57.417 58.000 -0.279 0.000 1.156 3090 F CB -0.015 38.841 39.000 -0.239 0.000 1.141 3090 F HN 0.150 nan 8.300 nan 0.000 0.521 3091 A N 0.541 123.232 122.820 -0.215 0.000 1.986 3091 A HA -0.097 4.222 4.320 -0.002 0.000 0.220 3091 A C 2.352 179.882 177.584 -0.089 0.000 1.171 3091 A CA 2.017 53.916 52.037 -0.230 0.000 0.640 3091 A CB -0.546 18.260 19.000 -0.324 0.000 0.811 3091 A HN 0.470 nan 8.150 nan 0.000 0.451 3092 A N -1.292 121.463 122.820 -0.108 0.000 2.206 3092 A HA 0.305 4.623 4.320 -0.002 0.000 0.211 3092 A C 1.730 179.272 177.584 -0.070 0.000 1.158 3092 A CA 1.407 53.403 52.037 -0.069 0.000 0.761 3092 A CB -0.153 18.793 19.000 -0.091 0.000 0.801 3092 A HN 0.413 nan 8.150 nan 0.000 0.473 3093 V N -1.452 118.403 119.914 -0.099 0.000 3.359 3093 V HA 0.094 4.213 4.120 -0.002 0.000 0.245 3093 V C 0.467 176.529 176.094 -0.053 0.000 1.247 3093 V CA 0.352 62.609 62.300 -0.071 0.000 1.145 3093 V CB 0.720 32.454 31.823 -0.148 0.000 0.906 3093 V HN 0.130 nan 8.190 nan 0.000 0.464 3094 V N 2.060 121.955 119.914 -0.032 0.000 2.439 3094 V HA 0.363 4.482 4.120 -0.002 0.000 0.282 3094 V C -0.542 175.589 176.094 0.060 0.000 1.039 3094 V CA -0.455 61.823 62.300 -0.036 0.000 0.913 3094 V CB 1.607 33.438 31.823 0.013 0.000 0.983 3094 V HN 0.344 nan 8.190 nan 0.000 0.460 3095 D N 3.861 124.233 120.400 -0.046 0.000 2.317 3095 D HA 0.149 4.788 4.640 -0.002 0.000 0.234 3095 D C 0.724 176.926 176.300 -0.163 0.000 1.112 3095 D CA -0.500 53.460 54.000 -0.067 0.000 0.840 3095 D CB 1.852 42.622 40.800 -0.050 0.000 1.078 3095 D HN 0.377 nan 8.370 nan 0.000 0.486 3096 L N 4.672 125.670 121.223 -0.375 0.000 1.971 3096 L HA -0.258 4.081 4.340 -0.002 0.000 0.215 3096 L C 2.408 179.161 176.870 -0.195 0.000 1.072 3096 L CA 2.624 57.202 54.840 -0.436 0.000 0.758 3096 L CB -0.951 40.663 42.059 -0.742 0.000 0.889 3096 L HN 0.577 nan 8.230 nan 0.000 0.433 3097 S N -1.289 114.320 115.700 -0.151 0.000 2.382 3097 S HA -0.240 4.229 4.470 -0.002 0.000 0.228 3097 S C 2.062 176.635 174.600 -0.044 0.000 1.027 3097 S CA 1.218 59.372 58.200 -0.077 0.000 0.991 3097 S CB -0.550 62.614 63.200 -0.059 0.000 0.823 3097 S HN 0.439 nan 8.310 nan 0.000 0.469 3098 K N 1.408 121.779 120.400 -0.048 0.000 2.057 3098 K HA 0.098 4.417 4.320 -0.002 0.000 0.206 3098 K C 2.011 178.610 176.600 -0.003 0.000 1.050 3098 K CA 1.141 57.418 56.287 -0.017 0.000 0.935 3098 K CB -0.905 31.584 32.500 -0.019 0.000 0.715 3098 K HN 0.359 nan 8.250 nan 0.000 0.439 3099 L N 0.514 121.710 121.223 -0.045 0.000 2.046 3099 L HA 0.015 4.354 4.340 -0.002 0.000 0.208 3099 L C 2.105 179.006 176.870 0.052 0.000 1.077 3099 L CA 2.202 57.024 54.840 -0.029 0.000 0.747 3099 L CB -1.092 40.901 42.059 -0.111 0.000 0.896 3099 L HN 0.231 nan 8.230 nan 0.000 0.432 3100 A N -0.419 122.415 122.820 0.023 0.000 1.902 3100 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 3100 A C 2.464 180.086 177.584 0.062 0.000 1.181 3100 A CA 1.934 53.998 52.037 0.045 0.000 0.623 3100 A CB -1.226 17.781 19.000 0.012 0.000 0.818 3100 A HN 0.588 nan 8.150 nan 0.000 0.443 3101 A N -0.081 122.766 122.820 0.045 0.000 1.902 3101 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 3101 A C 2.131 179.760 177.584 0.074 0.000 1.181 3101 A CA 1.551 53.617 52.037 0.049 0.000 0.623 3101 A CB -0.613 18.406 19.000 0.032 0.000 0.818 3101 A HN 0.510 nan 8.150 nan 0.000 0.443 3102 I N -0.407 120.227 120.570 0.107 0.000 2.179 3102 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 3102 I C 2.305 178.525 176.117 0.171 0.000 1.088 3102 I CA 1.415 62.806 61.300 0.150 0.000 1.357 3102 I CB -0.333 37.812 38.000 0.243 0.000 1.051 3102 I HN 0.317 nan 8.210 nan 0.000 0.409 3103 I N 0.028 120.736 120.570 0.229 0.000 2.202 3103 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 3103 I C 2.512 178.768 176.117 0.231 0.000 1.091 3103 I CA 1.036 62.511 61.300 0.292 0.000 1.368 3103 I CB -0.303 37.891 38.000 0.323 0.000 1.058 3103 I HN 0.216 nan 8.210 nan 0.000 0.410 3104 L N 1.315 122.628 121.223 0.150 0.000 2.046 3104 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 3104 L C 2.124 179.043 176.870 0.082 0.000 1.077 3104 L CA 1.946 56.856 54.840 0.117 0.000 0.747 3104 L CB -0.883 41.217 42.059 0.068 0.000 0.896 3104 L HN 0.208 nan 8.230 nan 0.000 0.432 3105 N N -1.015 117.709 118.700 0.041 0.000 2.223 3105 N HA -0.135 4.604 4.740 -0.002 0.000 0.185 3105 N C 1.692 177.153 175.510 -0.082 0.000 1.016 3105 N CA 1.717 54.763 53.050 -0.007 0.000 0.863 3105 N CB -0.550 37.936 38.487 -0.002 0.000 0.983 3105 N HN 0.428 nan 8.380 nan 0.000 0.429 3106 T N 0.378 114.836 114.554 -0.160 0.000 2.737 3106 T HA -0.014 4.335 4.350 -0.002 0.000 0.265 3106 T C 1.505 175.893 174.700 -0.521 0.000 1.038 3106 T CA 0.851 62.687 62.100 -0.440 0.000 1.144 3106 T CB -0.324 68.011 68.868 -0.888 0.000 0.866 3106 T HN 0.147 nan 8.240 nan 0.000 0.434 3107 F N 1.705 121.539 119.950 -0.193 0.000 2.661 3107 F HA 0.042 4.569 4.527 -0.001 0.000 0.298 3107 F C 2.546 178.328 175.800 -0.030 0.000 1.137 3107 F CA 0.768 58.695 58.000 -0.121 0.000 1.454 3107 F CB -0.486 38.483 39.000 -0.052 0.000 1.103 3107 F HN 0.219 nan 8.300 nan 0.000 0.577 3108 T N -4.328 110.269 114.554 0.072 0.000 3.086 3108 T HA 0.099 4.448 4.350 -0.002 0.000 0.250 3108 T C 0.954 175.653 174.700 -0.002 0.000 1.074 3108 T CA 0.183 62.324 62.100 0.070 0.000 0.988 3108 T CB -0.275 68.629 68.868 0.059 0.000 0.988 3108 T HN 0.084 nan 8.240 nan 0.000 0.530 3109 N N -0.012 118.633 118.700 -0.091 0.000 2.377 3109 N HA 0.365 5.104 4.740 -0.002 0.000 0.259 3109 N C 0.957 176.310 175.510 -0.260 0.000 1.332 3109 N CA -0.214 52.746 53.050 -0.150 0.000 0.877 3109 N CB -0.196 38.209 38.487 -0.138 0.000 1.299 3109 N HN 0.263 nan 8.380 nan 0.000 0.501 3110 L N -0.232 120.830 121.223 -0.269 0.000 2.131 3110 L HA -0.076 4.263 4.340 -0.002 0.000 0.210 3110 L C 2.166 178.716 176.870 -0.535 0.000 1.092 3110 L CA 1.157 55.737 54.840 -0.433 0.000 0.759 3110 L CB -0.160 41.639 42.059 -0.433 0.000 0.903 3110 L HN 0.421 nan 8.230 nan 0.000 0.435 3111 E N 0.517 120.283 120.200 -0.723 0.000 2.058 3111 E HA -0.258 4.091 4.350 -0.002 0.000 0.194 3111 E C 2.003 178.136 176.600 -0.779 0.000 0.997 3111 E CA 1.458 56.989 56.400 -1.449 0.000 0.801 3111 E CB 0.100 28.984 29.700 -1.359 0.000 0.746 3111 E HN 0.487 nan 8.360 nan 0.000 0.450 3112 E N -0.177 119.734 120.200 -0.481 0.000 2.152 3112 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 3112 E C 1.595 178.027 176.600 -0.279 0.000 0.983 3112 E CA 0.804 57.012 56.400 -0.320 0.000 0.818 3112 E CB 0.127 29.693 29.700 -0.224 0.000 0.758 3112 E HN 0.356 nan 8.360 nan 0.000 0.467 3113 E N 0.250 120.262 120.200 -0.313 0.000 2.479 3113 E HA 0.005 4.354 4.350 -0.002 0.000 0.193 3113 E C 1.739 178.141 176.600 -0.329 0.000 1.049 3113 E CA -0.142 56.074 56.400 -0.307 0.000 0.870 3113 E CB 0.304 29.827 29.700 -0.295 0.000 0.944 3113 E HN -0.019 nan 8.360 nan 0.000 0.492 3114 S N 1.479 117.015 115.700 -0.274 0.000 2.380 3114 S HA -0.218 4.251 4.470 -0.002 0.000 0.229 3114 S C 2.079 176.675 174.600 -0.007 0.000 1.043 3114 S CA 2.017 60.199 58.200 -0.030 0.000 1.038 3114 S CB -0.163 63.092 63.200 0.092 0.000 0.872 3114 S HN 0.407 nan 8.310 nan 0.000 0.456 3115 S N 1.029 116.669 115.700 -0.101 0.000 2.607 3115 S HA 0.112 4.581 4.470 -0.002 0.000 0.224 3115 S C 0.801 175.294 174.600 -0.179 0.000 0.969 3115 S CA 0.377 58.517 58.200 -0.100 0.000 0.927 3115 S CB -0.707 62.439 63.200 -0.090 0.000 0.772 3115 S HN 0.669 nan 8.310 nan 0.000 0.533 3116 S N 0.758 116.265 115.700 -0.321 0.000 2.560 3116 S HA 0.432 4.901 4.470 -0.002 0.000 0.284 3116 S C 1.270 175.590 174.600 -0.468 0.000 1.327 3116 S CA -0.189 57.684 58.200 -0.545 0.000 1.055 3116 S CB 0.882 63.354 63.200 -1.214 0.000 0.868 3116 S HN 0.388 nan 8.310 nan 0.000 0.506 3117 G N 1.059 109.658 108.800 -0.335 0.000 2.679 3117 G HA2 0.046 4.005 3.960 -0.002 0.000 0.212 3117 G HA3 0.046 4.005 3.960 -0.002 0.000 0.212 3117 G C 0.528 175.353 174.900 -0.125 0.000 1.137 3117 G CA 0.307 45.307 45.100 -0.166 0.000 0.787 3117 G HN 0.917 nan 8.290 nan 0.000 0.534 3118 F N -1.139 118.774 119.950 -0.062 0.000 2.641 3118 F HA 0.640 5.167 4.527 -0.002 0.000 0.302 3118 F C -0.053 175.731 175.800 -0.025 0.000 1.098 3118 F CA -1.417 56.516 58.000 -0.112 0.000 1.318 3118 F CB -0.002 38.938 39.000 -0.101 0.000 1.035 3118 F HN -0.200 nan 8.300 nan 0.000 0.551 3119 L N 1.591 122.772 121.223 -0.071 0.000 2.386 3119 L HA 0.590 4.929 4.340 -0.002 0.000 0.271 3119 L C -1.064 175.875 176.870 0.115 0.000 0.993 3119 L CA -0.975 53.935 54.840 0.117 0.000 0.819 3119 L CB 2.220 44.309 42.059 0.051 0.000 1.294 3119 L HN 0.001 nan 8.230 nan 0.000 0.414 3120 Q N 2.547 122.441 119.800 0.157 0.000 2.274 3120 Q HA 0.433 4.772 4.340 -0.002 0.000 0.268 3120 Q C -1.720 174.172 176.000 -0.179 0.000 1.015 3120 Q CA -0.335 55.406 55.803 -0.103 0.000 0.775 3120 Q CB 1.763 30.220 28.738 -0.468 0.000 1.256 3120 Q HN 0.387 nan 8.270 nan 0.000 0.442 3121 F N 3.548 123.104 119.950 -0.657 0.000 2.399 3121 F HA 0.796 5.322 4.527 -0.002 0.000 0.328 3121 F C -0.626 174.855 175.800 -0.531 0.000 1.084 3121 F CA -0.252 57.076 58.000 -1.120 0.000 1.053 3121 F CB 1.282 39.279 39.000 -1.672 0.000 1.209 3121 F HN 0.704 nan 8.300 nan 0.000 0.502 3122 N N 0.884 118.648 118.700 -1.559 0.000 2.710 3122 N HA 0.434 5.173 4.740 -0.002 0.000 0.257 3122 N C -1.708 173.156 175.510 -1.077 0.000 1.327 3122 N CA -0.317 52.158 53.050 -0.957 0.000 0.861 3122 N CB 1.965 40.269 38.487 -0.305 0.000 1.532 3122 N HN 0.743 nan 8.380 nan 0.000 0.499 3123 T N -0.762 113.463 114.554 -0.549 0.000 2.924 3123 T HA 0.539 4.888 4.350 -0.002 0.000 0.291 3123 T C -1.007 173.604 174.700 -0.149 0.000 1.045 3123 T CA -0.882 61.039 62.100 -0.297 0.000 1.015 3123 T CB 1.461 70.257 68.868 -0.120 0.000 1.103 3123 T HN 0.395 nan 8.240 nan 0.000 0.496 3124 N N 0.892 119.544 118.700 -0.080 0.000 2.569 3124 N HA 0.260 4.999 4.740 -0.002 0.000 0.254 3124 N C 0.347 175.842 175.510 -0.025 0.000 1.004 3124 N CA -0.470 52.551 53.050 -0.049 0.000 0.904 3124 N CB 0.837 39.302 38.487 -0.036 0.000 1.165 3124 N HN 0.771 nan 8.380 nan 0.000 0.513 3125 N N 1.480 120.167 118.700 -0.021 0.000 2.104 3125 N HA -0.155 4.584 4.740 -0.002 0.000 0.190 3125 N C 1.498 177.003 175.510 -0.008 0.000 1.024 3125 N CA 1.023 54.067 53.050 -0.009 0.000 0.853 3125 N CB 0.355 38.837 38.487 -0.008 0.000 1.008 3125 N HN 0.225 nan 8.380 nan 0.000 0.424 3126 V N 1.778 121.686 119.914 -0.011 0.000 2.233 3126 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 3126 V C 1.908 177.998 176.094 -0.008 0.000 1.050 3126 V CA 1.769 64.063 62.300 -0.009 0.000 1.010 3126 V CB -0.373 31.444 31.823 -0.010 0.000 0.637 3126 V HN 0.310 nan 8.190 nan 0.000 0.444 3127 K N -0.533 119.862 120.400 -0.008 0.000 2.366 3127 K HA 0.036 4.355 4.320 -0.002 0.000 0.198 3127 K C 0.701 177.299 176.600 -0.004 0.000 1.044 3127 K CA 0.181 56.464 56.287 -0.006 0.000 0.973 3127 K CB -0.020 32.478 32.500 -0.004 0.000 0.767 3127 K HN 0.386 nan 8.250 nan 0.000 0.475 3128 K N 1.026 121.426 120.400 -0.001 0.000 3.160 3128 K HA -0.178 4.141 4.320 -0.002 0.000 0.280 3128 K C -0.427 176.182 176.600 0.016 0.000 1.154 3128 K CA 0.867 57.158 56.287 0.005 0.000 0.822 3128 K CB -1.708 30.792 32.500 -0.000 0.000 1.239 3128 K HN 0.434 nan 8.250 nan 0.000 0.489 3129 N N -0.011 118.703 118.700 0.022 0.000 2.813 3129 N HA 0.621 5.360 4.740 -0.002 0.000 0.320 3129 N C -0.431 175.129 175.510 0.083 0.000 1.315 3129 N CA -0.114 52.969 53.050 0.054 0.000 0.871 3129 N CB 1.351 39.866 38.487 0.046 0.000 1.241 3129 N HN 0.070 nan 8.380 nan 0.000 0.602 3130 S N -2.708 113.101 115.700 0.182 0.000 2.643 3130 S HA 0.812 5.281 4.470 -0.002 0.000 0.270 3130 S C -1.214 173.550 174.600 0.273 0.000 1.166 3130 S CA -0.588 57.696 58.200 0.139 0.000 0.815 3130 S CB 0.783 64.183 63.200 0.333 0.000 1.139 3130 S HN 1.359 nan 8.310 nan 0.000 0.472 3131 S N -0.882 114.761 115.700 -0.096 0.000 2.596 3131 S HA 0.813 5.282 4.470 -0.002 0.000 0.270 3131 S C -2.347 172.068 174.600 -0.308 0.000 1.155 3131 S CA -0.911 57.298 58.200 0.015 0.000 0.827 3131 S CB 0.672 63.912 63.200 0.068 0.000 1.130 3131 S HN 0.886 nan 8.310 nan 0.000 0.467 3132 W N 0.693 121.965 121.300 -0.047 0.000 2.839 3132 W HA 0.579 5.238 4.660 -0.003 0.000 0.334 3132 W C -0.448 176.200 176.519 0.215 0.000 1.064 3132 W CA -0.329 57.034 57.345 0.031 0.000 1.236 3132 W CB 1.754 31.197 29.460 -0.028 0.000 1.405 3132 W HN 0.917 nan 8.180 nan 0.000 0.478 3133 E N 2.803 123.273 120.200 0.451 0.000 2.156 3133 E HA 0.222 4.571 4.350 -0.002 0.000 0.279 3133 E C -1.633 175.220 176.600 0.421 0.000 0.965 3133 E CA -0.780 55.876 56.400 0.426 0.000 0.789 3133 E CB 1.064 31.012 29.700 0.414 0.000 1.098 3133 E HN 0.422 nan 8.360 nan 0.000 0.397 3134 Y N 4.884 125.348 120.300 0.274 0.000 2.328 3134 Y HA 0.404 4.952 4.550 -0.002 0.000 0.337 3134 Y C -1.154 174.793 175.900 0.078 0.000 0.966 3134 Y CA -1.244 56.963 58.100 0.179 0.000 1.136 3134 Y CB 0.866 39.450 38.460 0.205 0.000 1.170 3134 Y HN 0.491 nan 8.280 nan 0.000 0.470 3135 R N 5.355 125.702 120.500 -0.256 0.000 2.295 3135 R HA 0.678 5.017 4.340 -0.002 0.000 0.324 3135 R C -1.537 174.331 176.300 -0.721 0.000 0.968 3135 R CA -0.996 54.705 56.100 -0.665 0.000 0.837 3135 R CB 2.115 31.699 30.300 -1.194 0.000 1.133 3135 R HN 0.504 nan 8.270 nan 0.000 0.450 3136 V N 5.272 124.843 119.914 -0.571 0.000 2.841 3136 V HA 0.512 4.631 4.120 -0.002 0.000 0.310 3136 V C -1.508 174.300 176.094 -0.477 0.000 1.090 3136 V CA -0.891 61.013 62.300 -0.661 0.000 0.930 3136 V CB 2.202 33.385 31.823 -1.067 0.000 1.014 3136 V HN 0.700 nan 8.190 nan 0.000 0.425 3137 L N 6.442 127.342 121.223 -0.539 0.000 2.372 3137 L HA 0.645 4.984 4.340 -0.002 0.000 0.273 3137 L C -1.503 175.103 176.870 -0.440 0.000 0.989 3137 L CA -0.365 54.203 54.840 -0.453 0.000 0.841 3137 L CB 1.198 43.031 42.059 -0.376 0.000 1.225 3137 L HN 0.654 nan 8.230 nan 0.000 0.414 3138 F N 2.327 122.245 119.950 -0.054 0.000 2.404 3138 F HA 0.503 5.029 4.527 -0.001 0.000 0.339 3138 F C 0.561 176.381 175.800 0.032 0.000 1.105 3138 F CA -0.341 57.649 58.000 -0.015 0.000 1.087 3138 F CB 1.833 40.821 39.000 -0.020 0.000 1.143 3138 F HN 0.284 nan 8.300 nan 0.000 0.491 3139 S N 2.077 117.925 115.700 0.246 0.000 2.557 3139 S HA 0.699 5.168 4.470 -0.002 0.000 0.291 3139 S C -1.249 173.490 174.600 0.231 0.000 1.116 3139 S CA -0.744 57.611 58.200 0.259 0.000 0.992 3139 S CB 2.087 65.413 63.200 0.210 0.000 1.028 3139 S HN 0.490 nan 8.310 nan 0.000 0.484 3140 V N 4.648 124.741 119.914 0.298 0.000 2.841 3140 V HA 0.655 4.774 4.120 -0.002 0.000 0.310 3140 V C -2.549 173.743 176.094 0.329 0.000 1.090 3140 V CA -2.442 60.012 62.300 0.257 0.000 0.930 3140 V CB 2.442 34.405 31.823 0.234 0.000 1.014 3140 V HN 0.686 nan 8.190 nan 0.000 0.425 3141 P HA 0.061 nan 4.420 nan 0.000 0.266 3141 P C 0.006 177.522 177.300 0.359 0.000 1.195 3141 P CA 0.259 63.526 63.100 0.278 0.000 0.768 3141 P CB 0.407 32.212 31.700 0.175 0.000 0.838 3147 P HA 0.054 nan 4.420 nan 0.000 0.234 3147 P C 0.667 178.044 177.300 0.128 0.000 1.167 3147 P CA 1.482 64.651 63.100 0.115 0.000 0.763 3147 P CB 0.164 31.903 31.700 0.065 0.000 0.835 3148 S N -1.733 114.053 115.700 0.143 0.000 2.556 3148 S HA 0.168 4.637 4.470 -0.002 0.000 0.216 3148 S C -0.030 174.478 174.600 -0.153 0.000 0.970 3148 S CA -0.106 58.082 58.200 -0.019 0.000 0.912 3148 S CB -0.356 62.762 63.200 -0.136 0.000 0.790 3148 S HN 0.158 nan 8.310 nan 0.000 0.504 3149 Y N 0.916 121.343 120.300 0.211 0.000 2.536 3149 Y HA 0.645 5.194 4.550 -0.002 0.000 0.347 3149 Y C -0.474 175.609 175.900 0.304 0.000 1.000 3149 Y CA -1.783 56.443 58.100 0.210 0.000 1.051 3149 Y CB 1.266 39.874 38.460 0.247 0.000 1.259 3149 Y HN 0.155 nan 8.280 nan 0.000 0.468 3150 F N -1.161 118.843 119.950 0.090 0.000 2.668 3150 F HA 0.678 5.204 4.527 -0.002 0.000 0.309 3150 F C -2.157 173.568 175.800 -0.126 0.000 1.117 3150 F CA -2.013 55.993 58.000 0.010 0.000 0.951 3150 F CB 0.838 39.873 39.000 0.058 0.000 1.323 3150 F HN 0.255 nan 8.300 nan 0.000 0.451 3151 Y N 0.808 121.164 120.300 0.093 0.000 2.310 3151 Y HA 0.638 5.187 4.550 -0.002 0.000 0.326 3151 Y C 0.153 176.092 175.900 0.065 0.000 1.151 3151 Y CA -0.476 57.588 58.100 -0.060 0.000 1.195 3151 Y CB 1.967 40.410 38.460 -0.028 0.000 1.210 3151 Y HN 0.705 nan 8.280 nan 0.000 0.483 3152 S N 3.268 119.054 115.700 0.144 0.000 2.594 3152 S HA 0.448 4.916 4.470 -0.002 0.000 0.296 3152 S C -1.620 173.018 174.600 0.064 0.000 1.124 3152 S CA -0.576 57.702 58.200 0.129 0.000 1.011 3152 S CB 0.946 64.183 63.200 0.060 0.000 1.016 3152 S HN 0.467 nan 8.310 nan 0.000 0.485 3153 L N 5.482 126.742 121.223 0.061 0.000 2.301 3153 L HA 0.543 4.882 4.340 -0.002 0.000 0.278 3153 L C -0.939 175.937 176.870 0.009 0.000 1.022 3153 L CA -0.405 54.425 54.840 -0.015 0.000 0.854 3153 L CB 0.927 42.947 42.059 -0.066 0.000 1.226 3153 L HN 0.430 nan 8.230 nan 0.000 0.429 3154 V N 4.467 124.389 119.914 0.013 0.000 2.415 3154 V HA 0.376 4.495 4.120 -0.002 0.000 0.267 3154 V C 0.348 176.552 176.094 0.183 0.000 1.042 3154 V CA 0.023 62.265 62.300 -0.097 0.000 1.000 3154 V CB 0.530 32.279 31.823 -0.123 0.000 1.015 3154 V HN 0.835 nan 8.190 nan 0.000 0.478 3155 T N 3.505 118.147 114.554 0.148 0.000 2.861 3155 T HA 0.666 5.015 4.350 -0.002 0.000 0.287 3155 T C -0.023 174.832 174.700 0.259 0.000 1.003 3155 T CA -0.618 61.645 62.100 0.272 0.000 0.977 3155 T CB 1.866 70.862 68.868 0.213 0.000 0.996 3155 T HN 0.816 nan 8.240 nan 0.000 0.448 3156 T N 0.135 114.922 114.554 0.388 0.000 2.893 3156 T HA 0.802 5.151 4.350 -0.002 0.000 0.293 3156 T C -0.801 174.083 174.700 0.306 0.000 1.027 3156 T CA -0.812 61.466 62.100 0.297 0.000 0.988 3156 T CB 0.815 69.970 68.868 0.478 0.000 1.043 3156 T HN 0.505 nan 8.240 nan 0.000 0.461 3157 I N 3.049 123.798 120.570 0.298 0.000 2.468 3157 I HA 0.396 4.565 4.170 -0.002 0.000 0.285 3157 I C -1.211 175.139 176.117 0.390 0.000 1.039 3157 I CA -0.993 60.513 61.300 0.343 0.000 1.074 3157 I CB 1.986 40.249 38.000 0.438 0.000 1.228 3157 I HN 0.543 nan 8.210 nan 0.000 0.436 3158 L N 8.463 129.868 121.223 0.302 0.000 2.276 3158 L HA 0.602 4.941 4.340 -0.002 0.000 0.286 3158 L C -0.891 176.128 176.870 0.248 0.000 1.024 3158 L CA 0.038 55.059 54.840 0.302 0.000 0.826 3158 L CB 0.739 42.942 42.059 0.240 0.000 1.211 3158 L HN 0.412 nan 8.230 nan 0.000 0.422 3159 I N 4.528 125.277 120.570 0.298 0.000 2.354 3159 I HA 0.389 4.558 4.170 -0.002 0.000 0.292 3159 I C -0.212 176.174 176.117 0.449 0.000 0.989 3159 I CA -0.358 61.101 61.300 0.265 0.000 1.188 3159 I CB 1.812 39.831 38.000 0.032 0.000 1.342 3159 I HN 0.543 nan 8.210 nan 0.000 0.457 3160 T N 5.173 119.983 114.554 0.427 0.000 2.856 3160 T HA 0.794 5.143 4.350 -0.002 0.000 0.283 3160 T C -0.378 174.613 174.700 0.486 0.000 1.008 3160 T CA -0.561 61.802 62.100 0.438 0.000 0.997 3160 T CB 1.976 70.984 68.868 0.233 0.000 0.992 3160 T HN 0.716 nan 8.240 nan 0.000 0.454 3161 A N 1.736 124.813 122.820 0.429 0.000 2.566 3161 A HA 0.662 4.981 4.320 -0.002 0.000 0.292 3161 A C -0.831 176.729 177.584 -0.040 0.000 1.112 3161 A CA -0.950 51.114 52.037 0.045 0.000 0.707 3161 A CB 1.136 19.964 19.000 -0.286 0.000 1.302 3161 A HN 0.806 nan 8.150 nan 0.000 0.409 3162 D N 1.200 121.484 120.400 -0.193 0.000 2.801 3162 D HA 0.234 4.873 4.640 -0.002 0.000 0.232 3162 D C -0.512 175.687 176.300 -0.168 0.000 1.128 3162 D CA 0.380 54.299 54.000 -0.136 0.000 1.003 3162 D CB -0.399 40.314 40.800 -0.144 0.000 1.110 3162 D HN 0.366 nan 8.370 nan 0.000 0.477 3163 I N 0.576 121.069 120.570 -0.127 0.000 2.418 3163 I HA 0.108 4.277 4.170 -0.002 0.000 0.287 3163 I C 1.391 177.535 176.117 0.046 0.000 1.008 3163 I CA -0.770 60.444 61.300 -0.144 0.000 1.104 3163 I CB 2.491 40.230 38.000 -0.434 0.000 1.264 3163 I HN 0.055 nan 8.210 nan 0.000 0.438 3164 E N 4.840 125.055 120.200 0.026 0.000 2.076 3164 E HA -0.006 4.343 4.350 -0.002 0.000 0.190 3164 E C 0.050 176.733 176.600 0.137 0.000 0.979 3164 E CA 0.977 57.417 56.400 0.068 0.000 0.807 3164 E CB 0.499 30.212 29.700 0.022 0.000 0.761 3164 E HN 0.616 nan 8.360 nan 0.000 0.454 3165 E N -0.184 120.085 120.200 0.114 0.000 2.263 3165 E HA 0.154 4.503 4.350 -0.002 0.000 0.264 3165 E C 0.062 176.716 176.600 0.090 0.000 0.923 3165 E CA -0.538 55.929 56.400 0.112 0.000 0.802 3165 E CB 1.795 31.498 29.700 0.005 0.000 1.228 3165 E HN -0.067 nan 8.360 nan 0.000 0.417 3166 K N 0.577 120.896 120.400 -0.134 0.000 2.044 3166 K HA -0.196 4.123 4.320 -0.002 0.000 0.210 3166 K C 1.874 177.971 176.600 -0.838 0.000 1.049 3166 K CA 2.254 58.085 56.287 -0.760 0.000 0.927 3166 K CB -0.234 31.607 32.500 -1.100 0.000 0.713 3166 K HN 0.676 nan 8.250 nan 0.000 0.443 3167 T N -2.496 111.624 114.554 -0.723 0.000 2.946 3167 T HA -0.073 4.276 4.350 -0.002 0.000 0.271 3167 T C 1.850 176.213 174.700 -0.562 0.000 1.104 3167 T CA 1.080 62.612 62.100 -0.946 0.000 1.114 3167 T CB -0.519 68.144 68.868 -0.341 0.000 0.867 3167 T HN 0.327 nan 8.240 nan 0.000 0.513 3168 G N -0.360 108.276 108.800 -0.274 0.000 2.598 3168 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.215 3168 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.215 3168 G C 0.798 175.618 174.900 -0.133 0.000 1.131 3168 G CA -0.132 44.873 45.100 -0.159 0.000 0.785 3168 G HN 0.667 nan 8.290 nan 0.000 0.539 3169 W N -0.122 121.075 121.300 -0.172 0.000 3.197 3169 W HA 0.387 5.046 4.660 -0.001 0.000 0.274 3169 W C 0.590 177.303 176.519 0.324 0.000 1.297 3169 W CA -1.434 55.975 57.345 0.106 0.000 1.662 3169 W CB -0.009 29.609 29.460 0.264 0.000 1.106 3169 W HN 0.004 nan 8.180 nan 0.000 0.663 3170 W N 1.002 122.442 121.300 0.234 0.000 2.218 3170 W HA 0.390 5.049 4.660 -0.002 0.000 0.326 3170 W C 1.400 177.970 176.519 0.084 0.000 1.276 3170 W CA -0.116 57.301 57.345 0.119 0.000 1.210 3170 W CB 0.728 30.234 29.460 0.076 0.000 1.143 3170 W HN 0.067 nan 8.180 nan 0.000 0.563 3171 G N 1.972 110.952 108.800 0.300 0.000 2.179 3171 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.257 3171 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.257 3171 G C -0.090 174.901 174.900 0.152 0.000 1.010 3171 G CA -0.509 44.694 45.100 0.172 0.000 0.736 3171 G HN 0.439 nan 8.290 nan 0.000 0.513 3172 L N 0.847 122.185 121.223 0.191 0.000 2.483 3172 L HA 0.490 4.829 4.340 -0.002 0.000 0.276 3172 L C 1.424 178.370 176.870 0.125 0.000 1.213 3172 L CA 0.804 55.745 54.840 0.168 0.000 0.843 3172 L CB 0.689 42.891 42.059 0.238 0.000 1.107 3172 L HN 0.492 nan 8.230 nan 0.000 0.487 3173 T N -2.794 111.822 114.554 0.104 0.000 2.926 3173 T HA 0.239 4.588 4.350 -0.002 0.000 0.289 3173 T C 0.938 175.683 174.700 0.075 0.000 1.054 3173 T CA -0.159 61.988 62.100 0.077 0.000 1.015 3173 T CB 1.606 70.510 68.868 0.059 0.000 1.167 3173 T HN 0.605 nan 8.240 nan 0.000 0.526 3174 S N 0.396 116.130 115.700 0.056 0.000 2.442 3174 S HA -0.084 4.385 4.470 -0.002 0.000 0.236 3174 S C 1.732 176.362 174.600 0.050 0.000 1.007 3174 S CA 1.113 59.340 58.200 0.046 0.000 0.965 3174 S CB -0.909 62.312 63.200 0.034 0.000 0.773 3174 S HN 0.642 nan 8.310 nan 0.000 0.504 3175 S N 1.050 116.782 115.700 0.053 0.000 2.548 3175 S HA 0.135 4.604 4.470 -0.002 0.000 0.215 3175 S C 0.465 175.105 174.600 0.067 0.000 0.976 3175 S CA 0.000 58.231 58.200 0.052 0.000 0.908 3175 S CB -0.164 63.059 63.200 0.039 0.000 0.781 3175 S HN 0.599 nan 8.310 nan 0.000 0.519 3176 T N 3.470 118.077 114.554 0.088 0.000 2.829 3176 T HA 0.088 4.437 4.350 -0.002 0.000 0.293 3176 T C -0.079 174.709 174.700 0.147 0.000 0.970 3176 T CA 0.330 62.490 62.100 0.100 0.000 1.168 3176 T CB 0.362 69.301 68.868 0.118 0.000 0.911 3176 T HN 0.179 nan 8.240 nan 0.000 0.535 3177 K N 3.482 123.926 120.400 0.073 0.000 2.213 3177 K HA 0.388 4.706 4.320 -0.002 0.000 0.270 3177 K C -0.402 176.134 176.600 -0.107 0.000 1.002 3177 K CA -0.718 55.600 56.287 0.052 0.000 0.868 3177 K CB 0.405 32.916 32.500 0.018 0.000 1.093 3177 K HN 0.368 nan 8.250 nan 0.000 0.454 3178 K N 2.246 122.465 120.400 -0.301 0.000 2.469 3178 K HA 0.290 4.609 4.320 -0.002 0.000 0.268 3178 K C -0.996 175.235 176.600 -0.615 0.000 1.027 3178 K CA -1.011 54.868 56.287 -0.680 0.000 0.893 3178 K CB 1.159 32.818 32.500 -1.401 0.000 1.460 3178 K HN 0.575 nan 8.250 nan 0.000 0.449 3179 N N 1.551 119.954 118.700 -0.495 0.000 2.482 3179 N HA 0.236 4.975 4.740 -0.002 0.000 0.242 3179 N C -0.990 174.360 175.510 -0.267 0.000 1.100 3179 N CA 0.104 53.000 53.050 -0.257 0.000 0.946 3179 N CB -0.195 38.199 38.487 -0.155 0.000 1.227 3179 N HN 0.219 nan 8.380 nan 0.000 0.508 3180 F N 1.012 120.957 119.950 -0.007 0.000 2.422 3180 F HA 0.594 5.120 4.527 -0.002 0.000 0.333 3180 F C 0.732 176.545 175.800 0.023 0.000 1.095 3180 F CA -0.931 57.078 58.000 0.016 0.000 1.038 3180 F CB 1.320 40.322 39.000 0.003 0.000 1.156 3180 F HN 0.258 nan 8.300 nan 0.000 0.483 3181 A N 2.143 125.125 122.820 0.270 0.000 2.423 3181 A HA 0.896 5.215 4.320 -0.002 0.000 0.304 3181 A C -1.542 176.127 177.584 0.142 0.000 1.104 3181 A CA -0.853 51.276 52.037 0.153 0.000 0.757 3181 A CB 1.998 21.066 19.000 0.114 0.000 1.313 3181 A HN 0.687 nan 8.150 nan 0.000 0.423 3182 V N 0.406 120.367 119.914 0.077 0.000 3.012 3182 V HA 0.706 4.825 4.120 -0.002 0.000 0.307 3182 V C -1.715 174.398 176.094 0.031 0.000 1.166 3182 V CA -0.379 61.957 62.300 0.060 0.000 0.974 3182 V CB 2.261 34.095 31.823 0.018 0.000 1.040 3182 V HN 1.196 nan 8.190 nan 0.000 0.428 3183 Q N 4.752 124.587 119.800 0.060 0.000 2.310 3183 Q HA 0.702 5.041 4.340 -0.002 0.000 0.270 3183 Q C -1.800 174.242 176.000 0.070 0.000 1.025 3183 Q CA -0.208 55.618 55.803 0.039 0.000 0.772 3183 Q CB 1.718 30.499 28.738 0.072 0.000 1.253 3183 Q HN 0.733 nan 8.270 nan 0.000 0.450 3184 I N 3.080 123.653 120.570 0.004 0.000 2.433 3184 I HA 0.500 4.669 4.170 -0.002 0.000 0.292 3184 I C -0.940 175.206 176.117 0.048 0.000 1.001 3184 I CA -0.812 60.534 61.300 0.076 0.000 1.119 3184 I CB 2.106 40.146 38.000 0.067 0.000 1.289 3184 I HN 0.615 nan 8.210 nan 0.000 0.438 3185 D N 5.065 125.529 120.400 0.107 0.000 2.787 3185 D HA 0.743 5.382 4.640 -0.002 0.000 0.246 3185 D C -0.972 175.389 176.300 0.100 0.000 1.150 3185 D CA -0.268 53.676 54.000 -0.093 0.000 0.864 3185 D CB 2.298 42.823 40.800 -0.459 0.000 1.481 3185 D HN 0.653 nan 8.370 nan 0.000 0.509 3186 A N 2.186 125.019 122.820 0.022 0.000 2.437 3186 A HA 0.649 4.968 4.320 -0.002 0.000 0.293 3186 A C -1.675 176.039 177.584 0.217 0.000 1.038 3186 A CA -0.620 51.512 52.037 0.159 0.000 0.708 3186 A CB 0.910 19.940 19.000 0.050 0.000 1.251 3186 A HN 0.586 nan 8.150 nan 0.000 0.409 3187 L N 1.940 123.408 121.223 0.409 0.000 2.349 3187 L HA 0.593 4.932 4.340 -0.002 0.000 0.278 3187 L C -0.146 176.878 176.870 0.257 0.000 0.996 3187 L CA -0.305 54.850 54.840 0.524 0.000 0.825 3187 L CB 1.431 43.994 42.059 0.840 0.000 1.243 3187 L HN 0.865 nan 8.230 nan 0.000 0.412 3188 E N 5.353 125.665 120.200 0.187 0.000 2.174 3188 E HA 0.486 4.835 4.350 -0.002 0.000 0.282 3188 E C -1.543 175.138 176.600 0.135 0.000 0.992 3188 E CA -0.527 55.910 56.400 0.061 0.000 0.803 3188 E CB 1.122 30.850 29.700 0.047 0.000 1.090 3188 E HN 0.592 nan 8.360 nan 0.000 0.396 3189 L N 3.619 124.893 121.223 0.085 0.000 2.333 3189 L HA 0.515 4.854 4.340 -0.002 0.000 0.269 3189 L C -0.821 175.994 176.870 -0.092 0.000 1.010 3189 L CA -1.247 53.599 54.840 0.010 0.000 0.818 3189 L CB 2.138 44.164 42.059 -0.054 0.000 1.306 3189 L HN 0.338 nan 8.230 nan 0.000 0.430 3190 V N 2.996 122.794 119.914 -0.192 0.000 2.357 3190 V HA 0.415 4.534 4.120 -0.002 0.000 0.284 3190 V C -0.179 175.689 176.094 -0.376 0.000 1.018 3190 V CA -0.524 61.559 62.300 -0.361 0.000 0.841 3190 V CB 1.845 33.440 31.823 -0.381 0.000 0.991 3190 V HN 0.412 nan 8.190 nan 0.000 0.437 3191 V N 4.912 124.449 119.914 -0.628 0.000 2.581 3191 V HA 0.535 4.654 4.120 -0.002 0.000 0.303 3191 V C -0.073 175.700 176.094 -0.534 0.000 1.041 3191 V CA -1.004 60.841 62.300 -0.758 0.000 0.907 3191 V CB 1.952 32.947 31.823 -1.379 0.000 0.994 3191 V HN 0.821 nan 8.190 nan 0.000 0.442 3192 K N 2.702 122.922 120.400 -0.300 0.000 2.164 3192 K HA 0.431 4.750 4.320 -0.002 0.000 0.258 3192 K C -0.088 176.476 176.600 -0.059 0.000 0.951 3192 K CA -0.814 55.248 56.287 -0.375 0.000 0.844 3192 K CB 1.368 33.594 32.500 -0.457 0.000 1.099 3192 K HN 0.684 nan 8.250 nan 0.000 0.435 3193 K N 1.870 122.246 120.400 -0.039 0.000 2.491 3193 K HA -0.038 4.281 4.320 -0.002 0.000 0.279 3193 K C 0.401 177.034 176.600 0.054 0.000 1.026 3193 K CA 1.591 57.925 56.287 0.079 0.000 1.070 3193 K CB -0.024 32.487 32.500 0.018 0.000 0.887 3193 K HN 0.865 nan 8.250 nan 0.000 0.481 3194 G N 3.775 112.638 108.800 0.104 0.000 2.211 3194 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.201 3194 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.201 3194 G C -0.145 174.810 174.900 0.093 0.000 0.997 3194 G CA -0.166 44.976 45.100 0.069 0.000 0.652 3194 G HN 0.642 nan 8.290 nan 0.000 0.500 3195 F N 2.821 122.787 119.950 0.026 0.000 2.572 3195 F HA 0.566 5.092 4.527 -0.002 0.000 0.370 3195 F C 0.220 176.032 175.800 0.020 0.000 1.103 3195 F CA -0.057 57.951 58.000 0.014 0.000 1.286 3195 F CB 0.657 39.652 39.000 -0.008 0.000 1.105 3195 F HN -0.090 nan 8.300 nan 0.000 0.583 3196 K N 5.471 125.241 120.400 -1.050 0.000 2.443 3196 K HA 0.515 4.834 4.320 -0.002 0.000 0.252 3196 K C -0.800 175.094 176.600 -1.177 0.000 0.933 3196 K CA -0.748 55.057 56.287 -0.804 0.000 0.792 3196 K CB 1.768 34.054 32.500 -0.358 0.000 1.185 3196 K HN 0.746 nan 8.250 nan 0.000 0.425 3197 A N 5.000 127.403 122.820 -0.695 0.000 2.546 3197 A HA 0.209 4.528 4.320 -0.002 0.000 0.243 3197 A C -1.505 175.962 177.584 -0.196 0.000 1.063 3197 A CA -0.428 51.410 52.037 -0.331 0.000 0.757 3197 A CB -0.724 18.322 19.000 0.076 0.000 0.991 3197 A HN 0.437 nan 8.150 nan 0.000 0.503 3198 P HA 0.000 nan 4.420 nan 0.000 0.216 3198 P CA 0.000 63.121 63.100 0.035 0.000 0.800 3198 P CB 0.000 31.792 31.700 0.153 0.000 0.726