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 1vsy_1_J DATA FIRST_RESID 301 DATA SEQUENCE SDPSSINGXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE GIVVAMTGKD CVAIACDLRL GSQSLGVSNK FEKIFHYGHV FLGITGLATD DATA SEQUENCE VTTLNEMFRY KTNLYKLKEE RAIEPETFTQ LVSSSLYERR FGPYFVGPVV DATA SEQUENCE AGINSKSGKP FIAGFDLIGC IDEAKDFIVS GTASDQLFGM CESLYEPNLE DATA SEQUENCE PEDLFETISQ ALLNAADRDA LSGWGAVVYI IKKDEVVKRY LKMRQD 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 301 S HA 0.000 nan 4.470 nan 0.000 0.327 301 S C 0.000 174.547 174.600 -0.088 0.000 1.055 301 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 301 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 302 D N 2.610 122.957 120.400 -0.087 0.000 2.351 302 D HA 0.320 4.959 4.640 -0.001 0.000 0.251 302 D C -1.803 174.400 176.300 -0.161 0.000 1.137 302 D CA -1.489 52.440 54.000 -0.119 0.000 0.879 302 D CB 1.623 42.376 40.800 -0.080 0.000 1.181 302 D HN 0.018 nan 8.370 nan 0.000 0.448 303 P HA -0.103 nan 4.420 nan 0.000 0.215 303 P C 1.149 178.329 177.300 -0.201 0.000 1.157 303 P CA 1.050 63.910 63.100 -0.400 0.000 0.874 303 P CB 0.256 31.314 31.700 -1.071 0.000 0.790 304 S N -1.183 114.447 115.700 -0.117 0.000 2.515 304 S HA -0.017 4.452 4.470 -0.001 0.000 0.231 304 S C 1.168 175.775 174.600 0.011 0.000 0.987 304 S CA 1.112 59.324 58.200 0.021 0.000 0.936 304 S CB -0.552 62.697 63.200 0.082 0.000 0.766 304 S HN 0.246 nan 8.310 nan 0.000 0.528 305 S N -0.209 115.474 115.700 -0.028 0.000 2.668 305 S HA 0.448 4.918 4.470 -0.001 0.000 0.244 305 S C 0.684 175.256 174.600 -0.046 0.000 1.140 305 S CA -0.494 57.691 58.200 -0.026 0.000 1.134 305 S CB -0.303 62.885 63.200 -0.020 0.000 0.954 305 S HN 0.275 nan 8.310 nan 0.000 0.490 306 I N 1.581 122.119 120.570 -0.053 0.000 2.364 306 I HA -0.022 4.147 4.170 -0.001 0.000 0.241 306 I C 1.851 177.929 176.117 -0.065 0.000 1.082 306 I CA 0.962 62.225 61.300 -0.061 0.000 1.401 306 I CB -0.065 37.896 38.000 -0.065 0.000 1.126 306 I HN 0.397 nan 8.210 nan 0.000 0.429 307 N N -0.013 118.652 118.700 -0.058 0.000 2.387 307 N HA 0.177 4.917 4.740 -0.001 0.000 0.176 307 N C 0.713 176.189 175.510 -0.056 0.000 1.022 307 N CA 0.681 53.683 53.050 -0.079 0.000 0.883 307 N CB 0.212 38.639 38.487 -0.100 0.000 1.019 307 N HN 0.398 nan 8.380 nan 0.000 0.435 3002 I N -2.130 118.471 120.570 0.052 0.000 2.934 3002 I HA 0.924 5.093 4.170 -0.001 0.000 0.306 3002 I C -1.033 175.104 176.117 0.032 0.000 1.110 3002 I CA -1.504 59.817 61.300 0.035 0.000 1.019 3002 I CB 2.352 40.359 38.000 0.012 0.000 1.227 3002 I HN 0.408 nan 8.210 nan 0.000 0.434 3003 V N 3.940 123.867 119.914 0.022 0.000 2.808 3003 V HA 0.651 4.771 4.120 -0.001 0.000 0.308 3003 V C -0.995 175.091 176.094 -0.013 0.000 1.099 3003 V CA -0.643 61.666 62.300 0.016 0.000 0.920 3003 V CB 2.454 34.304 31.823 0.045 0.000 1.014 3003 V HN 0.658 nan 8.190 nan 0.000 0.425 3004 V N 3.656 123.557 119.914 -0.021 0.000 2.888 3004 V HA 1.000 5.119 4.120 -0.001 0.000 0.309 3004 V C -0.794 175.285 176.094 -0.025 0.000 1.114 3004 V CA 0.134 62.408 62.300 -0.044 0.000 0.940 3004 V CB 2.072 33.854 31.823 -0.068 0.000 1.021 3004 V HN 1.376 nan 8.190 nan 0.000 0.426 3005 A N 7.370 130.176 122.820 -0.023 0.000 2.455 3005 A HA 0.968 5.287 4.320 -0.001 0.000 0.300 3005 A C -1.005 176.590 177.584 0.018 0.000 1.040 3005 A CA -0.688 51.345 52.037 -0.006 0.000 0.697 3005 A CB 1.935 20.927 19.000 -0.014 0.000 1.265 3005 A HN 0.897 nan 8.150 nan 0.000 0.407 3006 M N 1.058 120.685 119.600 0.046 0.000 2.658 3006 M HA 0.564 5.043 4.480 -0.001 0.000 0.295 3006 M C 0.001 176.375 176.300 0.124 0.000 1.248 3006 M CA -0.665 54.703 55.300 0.113 0.000 0.843 3006 M CB 2.585 35.299 32.600 0.191 0.000 1.749 3006 M HN 0.849 nan 8.290 nan 0.000 0.464 3007 T N -1.312 113.364 114.554 0.204 0.000 2.918 3007 T HA 0.895 5.244 4.350 -0.001 0.000 0.286 3007 T C -0.171 174.651 174.700 0.203 0.000 1.026 3007 T CA -0.433 61.771 62.100 0.173 0.000 1.031 3007 T CB 2.047 70.999 68.868 0.140 0.000 1.046 3007 T HN 0.868 nan 8.240 nan 0.000 0.479 3008 G N 0.679 109.547 108.800 0.113 0.000 3.166 3008 G HA2 0.544 4.503 3.960 -0.001 0.000 0.267 3008 G HA3 0.544 4.503 3.960 -0.001 0.000 0.267 3008 G C -1.125 173.804 174.900 0.050 0.000 1.256 3008 G CA -1.053 44.084 45.100 0.062 0.000 0.859 3008 G HN 0.799 nan 8.290 nan 0.000 0.590 3009 K N 1.625 122.041 120.400 0.026 0.000 2.363 3009 K HA 0.241 4.561 4.320 -0.001 0.000 0.289 3009 K C -0.269 176.352 176.600 0.035 0.000 1.063 3009 K CA 0.161 56.464 56.287 0.026 0.000 0.967 3009 K CB -0.286 32.221 32.500 0.013 0.000 0.987 3009 K HN 0.404 nan 8.250 nan 0.000 0.473 3010 D N 2.334 122.760 120.400 0.043 0.000 2.692 3010 D HA -0.227 4.412 4.640 -0.001 0.000 0.233 3010 D C -0.390 175.940 176.300 0.050 0.000 1.172 3010 D CA 1.405 55.433 54.000 0.048 0.000 0.636 3010 D CB -1.538 39.285 40.800 0.038 0.000 1.028 3010 D HN 0.675 nan 8.370 nan 0.000 0.419 3011 C N -3.001 116.334 119.300 0.057 0.000 3.306 3011 C HA 0.834 5.294 4.460 -0.001 0.000 0.335 3011 C C -0.566 174.463 174.990 0.064 0.000 1.382 3011 C CA -0.493 58.558 59.018 0.056 0.000 1.254 3011 C CB 2.070 29.836 27.740 0.043 0.000 1.555 3011 C HN 0.419 nan 8.230 nan 0.000 0.463 3012 V N -1.527 118.420 119.914 0.055 0.000 3.114 3012 V HA 1.036 5.156 4.120 -0.001 0.000 0.308 3012 V C -0.314 175.792 176.094 0.021 0.000 1.168 3012 V CA 0.001 62.331 62.300 0.050 0.000 1.015 3012 V CB 1.204 33.062 31.823 0.057 0.000 1.050 3012 V HN 2.546 nan 8.190 nan 0.000 0.433 3013 A N 3.395 126.230 122.820 0.025 0.000 2.414 3013 A HA 0.951 5.270 4.320 -0.001 0.000 0.306 3013 A C -1.098 176.486 177.584 0.000 0.000 1.054 3013 A CA -0.657 51.388 52.037 0.014 0.000 0.724 3013 A CB 1.655 20.684 19.000 0.050 0.000 1.267 3013 A HN 1.516 nan 8.150 nan 0.000 0.418 3014 I N 0.994 121.558 120.570 -0.011 0.000 2.686 3014 I HA 0.785 4.955 4.170 -0.001 0.000 0.295 3014 I C -0.480 175.669 176.117 0.054 0.000 1.114 3014 I CA -0.555 60.746 61.300 0.001 0.000 1.038 3014 I CB 2.056 40.035 38.000 -0.036 0.000 1.238 3014 I HN 1.005 nan 8.210 nan 0.000 0.420 3015 A N 5.544 128.383 122.820 0.032 0.000 2.606 3015 A HA 0.870 5.189 4.320 -0.001 0.000 0.293 3015 A C -1.228 176.355 177.584 -0.001 0.000 1.082 3015 A CA -0.392 51.655 52.037 0.017 0.000 0.685 3015 A CB 1.244 20.230 19.000 -0.022 0.000 1.284 3015 A HN 1.094 nan 8.150 nan 0.000 0.408 3016 C N 0.091 119.378 119.300 -0.021 0.000 3.320 3016 C HA 0.899 5.358 4.460 -0.001 0.000 0.335 3016 C C -1.339 173.638 174.990 -0.023 0.000 1.430 3016 C CA -0.328 58.682 59.018 -0.014 0.000 1.271 3016 C CB 1.304 29.040 27.740 -0.006 0.000 1.609 3016 C HN 1.092 nan 8.230 nan 0.000 0.457 3017 D N 0.600 121.009 120.400 0.015 0.000 2.326 3017 D HA 0.444 5.083 4.640 -0.001 0.000 0.251 3017 D C 0.048 176.398 176.300 0.084 0.000 1.023 3017 D CA -0.843 53.181 54.000 0.042 0.000 0.966 3017 D CB 1.079 41.916 40.800 0.061 0.000 1.156 3017 D HN 0.736 nan 8.370 nan 0.000 0.494 3018 L N -0.415 120.882 121.223 0.125 0.000 2.912 3018 L HA 0.276 4.616 4.340 -0.001 0.000 0.240 3018 L C 1.062 178.117 176.870 0.308 0.000 1.262 3018 L CA -0.437 54.516 54.840 0.188 0.000 1.058 3018 L CB -0.302 41.845 42.059 0.147 0.000 1.383 3018 L HN 0.141 nan 8.230 nan 0.000 0.512 3019 R N 1.954 122.615 120.500 0.268 0.000 2.368 3019 R HA 0.534 4.874 4.340 -0.001 0.000 0.302 3019 R C -1.406 174.966 176.300 0.119 0.000 1.002 3019 R CA -0.515 55.723 56.100 0.230 0.000 0.929 3019 R CB 1.682 32.026 30.300 0.074 0.000 1.073 3019 R HN 0.061 nan 8.270 nan 0.000 0.464 3020 L N 3.524 124.769 121.223 0.037 0.000 2.482 3020 L HA 0.576 4.915 4.340 -0.001 0.000 0.269 3020 L C -1.418 175.374 176.870 -0.129 0.000 0.967 3020 L CA -0.124 54.604 54.840 -0.186 0.000 0.851 3020 L CB 1.662 43.436 42.059 -0.474 0.000 1.242 3020 L HN 0.866 nan 8.230 nan 0.000 0.404 3021 G N 1.468 110.172 108.800 -0.160 0.000 2.731 3021 G HA2 0.335 4.295 3.960 -0.001 0.000 0.298 3021 G HA3 0.335 4.295 3.960 -0.001 0.000 0.298 3021 G C -1.107 173.722 174.900 -0.118 0.000 1.424 3021 G CA -0.460 44.553 45.100 -0.147 0.000 1.029 3021 G HN 0.536 nan 8.290 nan 0.000 0.518 3022 S N 2.169 117.817 115.700 -0.087 0.000 2.414 3022 S HA 0.318 4.788 4.470 -0.001 0.000 0.290 3022 S C 1.134 175.691 174.600 -0.072 0.000 1.160 3022 S CA 0.080 58.238 58.200 -0.069 0.000 1.069 3022 S CB -0.229 62.943 63.200 -0.046 0.000 1.012 3022 S HN 0.722 nan 8.310 nan 0.000 0.510 3023 Q N 2.827 122.582 119.800 -0.074 0.000 1.932 3023 Q HA -0.295 4.044 4.340 -0.001 0.000 0.407 3023 Q C 1.731 177.678 176.000 -0.089 0.000 0.787 3023 Q CA 2.084 57.844 55.803 -0.071 0.000 0.852 3023 Q CB -2.369 26.335 28.738 -0.055 0.000 3.472 3023 Q HN 1.031 nan 8.270 nan 0.000 0.793 3024 S N 0.670 116.324 115.700 -0.077 0.000 2.402 3024 S HA -0.030 4.440 4.470 -0.001 0.000 0.229 3024 S C 1.122 175.654 174.600 -0.112 0.000 1.021 3024 S CA 1.080 59.227 58.200 -0.088 0.000 0.974 3024 S CB -0.173 62.991 63.200 -0.060 0.000 0.800 3024 S HN 0.358 nan 8.310 nan 0.000 0.484 3025 L N 3.193 124.362 121.223 -0.089 0.000 2.369 3025 L HA 0.553 4.893 4.340 -0.001 0.000 0.279 3025 L C 0.580 177.370 176.870 -0.133 0.000 1.108 3025 L CA -0.048 54.746 54.840 -0.077 0.000 0.852 3025 L CB 0.039 42.081 42.059 -0.030 0.000 1.169 3025 L HN 0.231 nan 8.230 nan 0.000 0.452 3026 G N 4.183 112.846 108.800 -0.227 0.000 2.380 3026 G HA2 0.436 4.395 3.960 -0.001 0.000 0.262 3026 G HA3 0.436 4.395 3.960 -0.001 0.000 0.262 3026 G C 0.485 175.452 174.900 0.111 0.000 1.243 3026 G CA -0.156 44.700 45.100 -0.406 0.000 0.865 3026 G HN 0.643 nan 8.290 nan 0.000 0.513 3027 V N 1.414 121.442 119.914 0.189 0.000 3.013 3027 V HA 0.249 4.368 4.120 -0.001 0.000 0.238 3027 V C 1.219 177.506 176.094 0.322 0.000 1.161 3027 V CA 1.010 63.450 62.300 0.232 0.000 1.170 3027 V CB 0.309 32.186 31.823 0.091 0.000 0.917 3027 V HN 0.664 nan 8.190 nan 0.000 0.478 3028 S N 1.216 117.143 115.700 0.377 0.000 2.536 3028 S HA 0.437 4.906 4.470 -0.001 0.000 0.287 3028 S C -0.206 174.658 174.600 0.440 0.000 1.101 3028 S CA -0.429 57.957 58.200 0.310 0.000 0.950 3028 S CB 1.361 64.702 63.200 0.234 0.000 1.056 3028 S HN 0.666 nan 8.310 nan 0.000 0.481 3029 N N 1.975 120.794 118.700 0.198 0.000 2.338 3029 N HA 0.355 5.095 4.740 -0.001 0.000 0.251 3029 N C -0.254 175.348 175.510 0.153 0.000 1.199 3029 N CA -0.567 52.583 53.050 0.167 0.000 0.879 3029 N CB 0.335 38.630 38.487 -0.319 0.000 1.159 3029 N HN 0.387 nan 8.380 nan 0.000 0.514 3030 K N 0.413 120.941 120.400 0.212 0.000 2.788 3030 K HA 0.121 4.441 4.320 -0.001 0.000 0.190 3030 K C -1.363 175.377 176.600 0.233 0.000 1.143 3030 K CA -0.406 55.996 56.287 0.192 0.000 1.099 3030 K CB 0.395 32.980 32.500 0.142 0.000 0.767 3030 K HN 0.142 nan 8.250 nan 0.000 0.466 3031 F N 3.037 123.060 119.950 0.122 0.000 2.309 3031 F HA 0.246 4.772 4.527 -0.001 0.000 0.366 3031 F C -0.041 175.805 175.800 0.077 0.000 1.104 3031 F CA -0.506 57.565 58.000 0.119 0.000 1.179 3031 F CB 0.329 39.410 39.000 0.135 0.000 1.437 3031 F HN -0.061 nan 8.300 nan 0.000 0.528 3032 E N 5.357 125.393 120.200 -0.273 0.000 2.354 3032 E HA 0.111 4.460 4.350 -0.001 0.000 0.269 3032 E C 0.281 176.542 176.600 -0.564 0.000 1.036 3032 E CA -0.362 55.856 56.400 -0.303 0.000 0.876 3032 E CB 0.977 30.533 29.700 -0.239 0.000 1.009 3032 E HN 0.611 nan 8.360 nan 0.000 0.416 3033 K N 1.892 122.071 120.400 -0.370 0.000 2.358 3033 K HA 0.272 4.591 4.320 -0.001 0.000 0.197 3033 K C 0.186 176.474 176.600 -0.520 0.000 1.025 3033 K CA 0.193 56.285 56.287 -0.324 0.000 1.104 3033 K CB 0.479 32.980 32.500 0.000 0.000 0.855 3033 K HN 0.438 nan 8.250 nan 0.000 0.531 3034 I N 1.484 121.649 120.570 -0.675 0.000 2.389 3034 I HA 0.331 4.501 4.170 -0.001 0.000 0.288 3034 I C -0.848 174.836 176.117 -0.721 0.000 0.999 3034 I CA -0.848 60.153 61.300 -0.498 0.000 1.129 3034 I CB 0.983 38.909 38.000 -0.122 0.000 1.288 3034 I HN -0.195 nan 8.210 nan 0.000 0.444 3035 F N 3.755 123.640 119.950 -0.108 0.000 2.579 3035 F HA 0.521 5.047 4.527 -0.001 0.000 0.324 3035 F C 0.103 175.575 175.800 -0.547 0.000 1.058 3035 F CA -0.808 57.008 58.000 -0.306 0.000 0.944 3035 F CB 1.408 40.222 39.000 -0.310 0.000 1.245 3035 F HN 0.471 nan 8.300 nan 0.000 0.477 3036 H N -1.424 117.263 119.070 -0.637 0.000 2.690 3036 H HA 0.681 5.236 4.556 -0.001 0.000 0.368 3036 H C -2.259 172.455 175.328 -1.024 0.000 1.150 3036 H CA -1.308 54.115 56.048 -1.040 0.000 1.174 3036 H CB 1.262 30.190 29.762 -1.390 0.000 1.684 3036 H HN 0.482 nan 8.280 nan 0.000 0.538 3037 Y N 2.749 122.827 120.300 -0.370 0.000 2.488 3037 Y HA 0.505 5.054 4.550 -0.001 0.000 0.330 3037 Y C 1.132 176.868 175.900 -0.272 0.000 1.013 3037 Y CA -0.197 57.715 58.100 -0.313 0.000 1.304 3037 Y CB 1.275 39.483 38.460 -0.420 0.000 1.098 3037 Y HN 1.329 nan 8.280 nan 0.000 0.498 3038 G N 1.989 110.796 108.800 0.012 0.000 2.543 3038 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.286 3038 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.286 3038 G C 0.704 175.585 174.900 -0.031 0.000 1.153 3038 G CA 0.587 45.716 45.100 0.049 0.000 0.968 3038 G HN 0.873 nan 8.290 nan 0.000 0.544 3039 H N 0.202 119.179 119.070 -0.155 0.000 2.549 3039 H HA 0.549 5.104 4.556 -0.001 0.000 0.279 3039 H C 0.518 175.755 175.328 -0.152 0.000 1.018 3039 H CA 0.598 56.559 56.048 -0.145 0.000 1.175 3039 H CB -0.391 29.352 29.762 -0.032 0.000 1.485 3039 H HN 0.497 nan 8.280 nan 0.000 0.543 3040 V N 2.211 121.793 119.914 -0.553 0.000 2.394 3040 V HA 0.233 4.352 4.120 -0.001 0.000 0.282 3040 V C -0.526 175.282 176.094 -0.477 0.000 1.031 3040 V CA -0.522 61.511 62.300 -0.444 0.000 0.881 3040 V CB 0.890 32.385 31.823 -0.547 0.000 0.982 3040 V HN 0.051 nan 8.190 nan 0.000 0.451 3041 F N 4.926 124.768 119.950 -0.179 0.000 2.425 3041 F HA 0.721 5.248 4.527 -0.001 0.000 0.331 3041 F C -0.119 175.650 175.800 -0.052 0.000 1.085 3041 F CA -0.675 57.220 58.000 -0.175 0.000 1.028 3041 F CB 1.751 40.633 39.000 -0.198 0.000 1.177 3041 F HN 0.314 nan 8.300 nan 0.000 0.487 3042 L N 2.241 123.548 121.223 0.139 0.000 2.441 3042 L HA 0.757 5.096 4.340 -0.001 0.000 0.270 3042 L C -0.571 176.439 176.870 0.233 0.000 0.973 3042 L CA -0.065 54.940 54.840 0.275 0.000 0.842 3042 L CB 1.558 43.898 42.059 0.468 0.000 1.239 3042 L HN 0.600 nan 8.230 nan 0.000 0.406 3043 G N 5.680 114.599 108.800 0.199 0.000 2.371 3043 G HA2 0.695 4.655 3.960 -0.001 0.000 0.326 3043 G HA3 0.695 4.655 3.960 -0.001 0.000 0.326 3043 G C -0.990 174.040 174.900 0.217 0.000 1.127 3043 G CA -0.497 44.687 45.100 0.140 0.000 0.885 3043 G HN 0.612 nan 8.290 nan 0.000 0.477 3044 I N 1.344 122.051 120.570 0.228 0.000 2.534 3044 I HA 0.394 4.563 4.170 -0.001 0.000 0.288 3044 I C 0.109 176.367 176.117 0.235 0.000 1.077 3044 I CA -0.855 60.604 61.300 0.266 0.000 1.051 3044 I CB 2.454 40.660 38.000 0.345 0.000 1.234 3044 I HN 0.589 nan 8.210 nan 0.000 0.425 3045 T N 1.320 115.996 114.554 0.202 0.000 2.950 3045 T HA 0.955 5.304 4.350 -0.001 0.000 0.288 3045 T C 0.303 175.117 174.700 0.190 0.000 1.035 3045 T CA 0.069 62.281 62.100 0.186 0.000 1.028 3045 T CB 2.258 71.209 68.868 0.138 0.000 1.109 3045 T HN 1.220 nan 8.240 nan 0.000 0.514 3046 G N 0.654 109.556 108.800 0.171 0.000 2.436 3046 G HA2 0.104 4.063 3.960 -0.001 0.000 0.205 3046 G HA3 0.104 4.063 3.960 -0.001 0.000 0.205 3046 G C -1.159 173.830 174.900 0.147 0.000 1.188 3046 G CA -0.326 44.869 45.100 0.159 0.000 1.267 3046 G HN 1.117 nan 8.290 nan 0.000 0.536 3047 L N 2.475 123.807 121.223 0.182 0.000 2.290 3047 L HA 0.804 5.144 4.340 -0.001 0.000 0.284 3047 L C 1.854 178.826 176.870 0.170 0.000 1.078 3047 L CA 0.997 55.928 54.840 0.151 0.000 0.815 3047 L CB 0.928 43.103 42.059 0.194 0.000 1.162 3047 L HN 1.516 nan 8.230 nan 0.000 0.435 3048 A N 3.275 126.161 122.820 0.109 0.000 1.865 3048 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 3048 A C 1.943 179.650 177.584 0.205 0.000 1.191 3048 A CA 2.161 54.284 52.037 0.145 0.000 0.623 3048 A CB -0.997 17.963 19.000 -0.067 0.000 0.826 3048 A HN 0.862 nan 8.150 nan 0.000 0.444 3049 T N -1.579 113.059 114.554 0.141 0.000 3.098 3049 T HA -0.075 4.275 4.350 -0.001 0.000 0.266 3049 T C 1.006 175.795 174.700 0.147 0.000 1.145 3049 T CA 1.712 63.892 62.100 0.134 0.000 1.092 3049 T CB -0.484 68.444 68.868 0.100 0.000 0.908 3049 T HN 0.413 nan 8.240 nan 0.000 0.526 3050 D N -0.466 120.044 120.400 0.183 0.000 2.379 3050 D HA 0.185 4.824 4.640 -0.001 0.000 0.218 3050 D C 2.117 178.499 176.300 0.136 0.000 1.006 3050 D CA 0.270 54.387 54.000 0.196 0.000 0.893 3050 D CB -0.154 40.816 40.800 0.282 0.000 1.019 3050 D HN 0.216 nan 8.370 nan 0.000 0.503 3051 V N 0.648 120.684 119.914 0.205 0.000 2.295 3051 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 3051 V C 2.327 178.514 176.094 0.154 0.000 1.049 3051 V CA 1.974 64.421 62.300 0.246 0.000 1.024 3051 V CB -0.382 31.679 31.823 0.396 0.000 0.648 3051 V HN 0.242 nan 8.190 nan 0.000 0.447 3052 T N -0.979 113.673 114.554 0.163 0.000 2.701 3052 T HA -0.188 4.161 4.350 -0.001 0.000 0.263 3052 T C 1.920 176.572 174.700 -0.080 0.000 1.040 3052 T CA 2.143 64.266 62.100 0.038 0.000 1.147 3052 T CB -0.348 68.604 68.868 0.140 0.000 0.865 3052 T HN 0.532 nan 8.240 nan 0.000 0.426 3053 T N 2.370 116.900 114.554 -0.040 0.000 2.759 3053 T HA 0.014 4.363 4.350 -0.001 0.000 0.269 3053 T C 1.892 176.436 174.700 -0.259 0.000 1.042 3053 T CA 0.865 62.902 62.100 -0.106 0.000 1.140 3053 T CB -0.349 68.499 68.868 -0.033 0.000 0.864 3053 T HN 0.245 nan 8.240 nan 0.000 0.455 3054 L N 0.955 121.997 121.223 -0.302 0.000 2.156 3054 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 3054 L C 2.602 179.277 176.870 -0.326 0.000 1.095 3054 L CA 0.926 55.475 54.840 -0.485 0.000 0.770 3054 L CB -0.569 41.267 42.059 -0.373 0.000 0.914 3054 L HN 0.280 nan 8.230 nan 0.000 0.439 3055 N N 0.879 119.448 118.700 -0.218 0.000 2.028 3055 N HA -0.241 4.499 4.740 -0.001 0.000 0.194 3055 N C 1.666 177.085 175.510 -0.152 0.000 1.050 3055 N CA 1.794 54.711 53.050 -0.221 0.000 0.848 3055 N CB -0.089 37.834 38.487 -0.939 0.000 1.038 3055 N HN 0.217 nan 8.380 nan 0.000 0.423 3056 E N -0.372 119.706 120.200 -0.204 0.000 2.187 3056 E HA -0.277 4.073 4.350 -0.001 0.000 0.199 3056 E C 1.926 178.447 176.600 -0.132 0.000 1.004 3056 E CA 1.408 57.732 56.400 -0.126 0.000 0.813 3056 E CB -0.239 29.397 29.700 -0.107 0.000 0.736 3056 E HN 0.564 nan 8.360 nan 0.000 0.468 3057 M N -0.260 119.177 119.600 -0.272 0.000 2.160 3057 M HA -0.094 4.385 4.480 -0.001 0.000 0.264 3057 M C 1.470 177.591 176.300 -0.299 0.000 1.073 3057 M CA 1.399 56.473 55.300 -0.377 0.000 1.142 3057 M CB 0.081 32.302 32.600 -0.632 0.000 1.358 3057 M HN -0.006 nan 8.290 nan 0.000 0.422 3058 F N 0.578 120.383 119.950 -0.242 0.000 2.325 3058 F HA 0.037 4.564 4.527 -0.001 0.000 0.299 3058 F C 2.585 178.018 175.800 -0.612 0.000 1.090 3058 F CA 0.890 58.660 58.000 -0.382 0.000 1.392 3058 F CB -0.948 37.821 39.000 -0.386 0.000 1.053 3058 F HN 0.197 nan 8.300 nan 0.000 0.521 3059 R N -0.705 119.608 120.500 -0.312 0.000 2.082 3059 R HA -0.257 4.082 4.340 -0.001 0.000 0.234 3059 R C 2.255 178.548 176.300 -0.012 0.000 1.136 3059 R CA 1.957 57.981 56.100 -0.127 0.000 0.935 3059 R CB -0.958 29.386 30.300 0.072 0.000 0.842 3059 R HN 0.251 nan 8.270 nan 0.000 0.430 3060 Y N 1.743 121.985 120.300 -0.098 0.000 1.977 3060 Y HA -0.352 4.197 4.550 -0.001 0.000 0.264 3060 Y C 2.020 177.899 175.900 -0.036 0.000 1.167 3060 Y CA 2.164 60.227 58.100 -0.061 0.000 1.102 3060 Y CB -0.398 38.017 38.460 -0.075 0.000 0.948 3060 Y HN 0.013 nan 8.280 nan 0.000 0.489 3061 K N -0.940 119.703 120.400 0.404 0.000 2.059 3061 K HA -0.224 4.096 4.320 -0.001 0.000 0.212 3061 K C 2.025 178.722 176.600 0.163 0.000 1.050 3061 K CA 2.570 59.029 56.287 0.286 0.000 0.927 3061 K CB -0.724 31.913 32.500 0.228 0.000 0.714 3061 K HN 0.639 nan 8.250 nan 0.000 0.447 3062 T N -0.842 113.754 114.554 0.070 0.000 2.951 3062 T HA -0.038 4.311 4.350 -0.001 0.000 0.268 3062 T C 1.648 176.386 174.700 0.064 0.000 1.073 3062 T CA 0.973 63.090 62.100 0.029 0.000 1.134 3062 T CB -0.165 68.629 68.868 -0.124 0.000 0.884 3062 T HN 0.036 nan 8.240 nan 0.000 0.479 3063 N N 1.559 120.270 118.700 0.019 0.000 2.166 3063 N HA 0.087 4.826 4.740 -0.001 0.000 0.186 3063 N C 1.780 177.292 175.510 0.003 0.000 1.019 3063 N CA 0.927 53.977 53.050 0.001 0.000 0.856 3063 N CB -0.486 37.970 38.487 -0.051 0.000 0.993 3063 N HN 0.420 nan 8.380 nan 0.000 0.426 3064 L N -1.017 120.202 121.223 -0.007 0.000 2.156 3064 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 3064 L C 2.062 178.974 176.870 0.070 0.000 1.095 3064 L CA 0.678 55.515 54.840 -0.004 0.000 0.770 3064 L CB -0.462 41.577 42.059 -0.033 0.000 0.914 3064 L HN 0.150 nan 8.230 nan 0.000 0.439 3065 Y N 1.341 121.642 120.300 0.001 0.000 2.165 3065 Y HA -0.339 4.210 4.550 -0.001 0.000 0.286 3065 Y C 2.733 178.636 175.900 0.005 0.000 1.155 3065 Y CA 1.972 60.079 58.100 0.012 0.000 1.164 3065 Y CB -0.025 38.452 38.460 0.029 0.000 0.978 3065 Y HN 0.016 nan 8.280 nan 0.000 0.513 3066 K N 0.013 120.531 120.400 0.196 0.000 2.026 3066 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 3066 K C 1.931 178.538 176.600 0.011 0.000 1.048 3066 K CA 1.930 58.281 56.287 0.106 0.000 0.929 3066 K CB -0.330 32.229 32.500 0.097 0.000 0.713 3066 K HN 0.405 nan 8.250 nan 0.000 0.439 3067 L N 0.523 121.744 121.223 -0.003 0.000 2.056 3067 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 3067 L C 2.703 179.542 176.870 -0.052 0.000 1.078 3067 L CA 1.298 56.121 54.840 -0.028 0.000 0.749 3067 L CB -0.449 41.591 42.059 -0.032 0.000 0.901 3067 L HN 0.176 nan 8.230 nan 0.000 0.433 3068 K N -0.053 120.304 120.400 -0.072 0.000 2.167 3068 K HA -0.082 4.237 4.320 -0.001 0.000 0.203 3068 K C 1.711 178.222 176.600 -0.149 0.000 1.052 3068 K CA 0.856 57.085 56.287 -0.096 0.000 0.956 3068 K CB 0.293 32.740 32.500 -0.088 0.000 0.735 3068 K HN 0.263 nan 8.250 nan 0.000 0.451 3069 E N 0.246 120.307 120.200 -0.232 0.000 2.474 3069 E HA -0.040 4.309 4.350 -0.001 0.000 0.195 3069 E C -0.302 176.200 176.600 -0.163 0.000 1.039 3069 E CA 0.181 56.401 56.400 -0.301 0.000 0.881 3069 E CB 0.744 30.026 29.700 -0.697 0.000 0.970 3069 E HN 0.233 nan 8.360 nan 0.000 0.486 3070 E N -0.135 120.006 120.200 -0.099 0.000 3.673 3070 E HA -0.243 4.106 4.350 -0.001 0.000 0.309 3070 E C 0.354 176.941 176.600 -0.021 0.000 0.819 3070 E CA 1.164 57.534 56.400 -0.049 0.000 1.111 3070 E CB -1.540 28.132 29.700 -0.046 0.000 1.561 3070 E HN 0.481 nan 8.360 nan 0.000 0.450 3071 R N -1.003 119.493 120.500 -0.006 0.000 2.831 3071 R HA 0.813 5.152 4.340 -0.001 0.000 0.266 3071 R C -0.639 175.744 176.300 0.139 0.000 1.051 3071 R CA -0.405 55.727 56.100 0.053 0.000 0.943 3071 R CB 1.192 31.526 30.300 0.058 0.000 1.228 3071 R HN 0.009 nan 8.270 nan 0.000 0.467 3072 A N 1.433 124.345 122.820 0.153 0.000 2.354 3072 A HA 0.377 4.696 4.320 -0.001 0.000 0.269 3072 A C -0.003 177.754 177.584 0.289 0.000 1.109 3072 A CA -0.785 51.380 52.037 0.213 0.000 0.800 3072 A CB 0.266 19.384 19.000 0.197 0.000 1.045 3072 A HN 0.728 nan 8.150 nan 0.000 0.489 3073 I N 1.474 122.153 120.570 0.182 0.000 2.588 3073 I HA 0.145 4.314 4.170 -0.001 0.000 0.283 3073 I C 0.111 176.173 176.117 -0.091 0.000 1.119 3073 I CA -0.271 60.991 61.300 -0.063 0.000 1.419 3073 I CB 0.540 38.211 38.000 -0.548 0.000 1.394 3073 I HN 0.615 nan 8.210 nan 0.000 0.562 3074 E N 8.212 128.376 120.200 -0.060 0.000 2.349 3074 E HA 0.206 4.555 4.350 -0.001 0.000 0.262 3074 E C -1.899 174.592 176.600 -0.182 0.000 1.088 3074 E CA -1.979 54.381 56.400 -0.067 0.000 0.899 3074 E CB 0.536 30.235 29.700 -0.002 0.000 1.044 3074 E HN 0.436 nan 8.360 nan 0.000 0.420 3075 P HA -0.102 nan 4.420 nan 0.000 0.215 3075 P C 0.779 177.801 177.300 -0.463 0.000 1.157 3075 P CA 1.249 64.205 63.100 -0.240 0.000 0.863 3075 P CB 0.363 31.943 31.700 -0.201 0.000 0.787 3076 E N -0.817 118.956 120.200 -0.713 0.000 2.070 3076 E HA -0.160 4.190 4.350 -0.001 0.000 0.197 3076 E C 1.968 178.400 176.600 -0.281 0.000 1.004 3076 E CA 2.033 58.006 56.400 -0.712 0.000 0.805 3076 E CB -1.321 28.105 29.700 -0.455 0.000 0.744 3076 E HN 0.248 nan 8.360 nan 0.000 0.451 3077 T N 0.497 114.943 114.554 -0.180 0.000 2.643 3077 T HA -0.165 4.185 4.350 -0.001 0.000 0.264 3077 T C 1.593 176.227 174.700 -0.110 0.000 1.045 3077 T CA 1.245 63.279 62.100 -0.110 0.000 1.155 3077 T CB -0.594 68.206 68.868 -0.113 0.000 0.863 3077 T HN 0.165 nan 8.240 nan 0.000 0.420 3078 F N 2.121 121.910 119.950 -0.269 0.000 2.154 3078 F HA -0.187 4.339 4.527 -0.001 0.000 0.301 3078 F C 2.401 178.090 175.800 -0.184 0.000 1.087 3078 F CA 1.331 59.162 58.000 -0.283 0.000 1.274 3078 F CB -0.971 37.861 39.000 -0.280 0.000 1.009 3078 F HN 0.075 nan 8.300 nan 0.000 0.485 3079 T N 0.286 114.823 114.554 -0.028 0.000 2.622 3079 T HA -0.245 4.104 4.350 -0.001 0.000 0.266 3079 T C 1.872 176.572 174.700 0.000 0.000 1.047 3079 T CA 1.716 63.903 62.100 0.145 0.000 1.159 3079 T CB -0.342 68.750 68.868 0.373 0.000 0.863 3079 T HN 0.286 nan 8.240 nan 0.000 0.422 3080 Q N 0.289 120.075 119.800 -0.025 0.000 2.368 3080 Q HA -0.047 4.292 4.340 -0.001 0.000 0.210 3080 Q C 2.236 178.151 176.000 -0.141 0.000 0.982 3080 Q CA 0.799 56.575 55.803 -0.045 0.000 0.884 3080 Q CB -0.366 28.357 28.738 -0.026 0.000 0.933 3080 Q HN 0.405 nan 8.270 nan 0.000 0.460 3081 L N -0.976 120.085 121.223 -0.271 0.000 2.249 3081 L HA -0.017 4.322 4.340 -0.001 0.000 0.207 3081 L C 1.974 178.600 176.870 -0.407 0.000 1.090 3081 L CA 0.886 55.545 54.840 -0.300 0.000 0.802 3081 L CB -0.164 41.697 42.059 -0.330 0.000 0.947 3081 L HN -0.145 nan 8.230 nan 0.000 0.453 3082 V N -0.931 118.540 119.914 -0.739 0.000 2.379 3082 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 3082 V C 2.696 178.460 176.094 -0.549 0.000 1.044 3082 V CA 1.651 63.473 62.300 -0.797 0.000 1.036 3082 V CB -0.395 30.636 31.823 -1.319 0.000 0.664 3082 V HN 0.641 nan 8.190 nan 0.000 0.453 3083 S N 0.964 116.389 115.700 -0.458 0.000 2.378 3083 S HA -0.256 4.213 4.470 -0.001 0.000 0.221 3083 S C 2.392 176.943 174.600 -0.081 0.000 1.037 3083 S CA 2.662 60.756 58.200 -0.176 0.000 1.069 3083 S CB -0.597 62.615 63.200 0.020 0.000 1.006 3083 S HN 0.799 nan 8.310 nan 0.000 0.423 3084 S N 0.392 116.047 115.700 -0.076 0.000 2.383 3084 S HA -0.096 4.373 4.470 -0.001 0.000 0.229 3084 S C 2.133 176.740 174.600 0.012 0.000 1.030 3084 S CA 1.726 59.907 58.200 -0.031 0.000 1.002 3084 S CB -1.138 62.035 63.200 -0.044 0.000 0.829 3084 S HN 0.495 nan 8.310 nan 0.000 0.467 3085 S N 1.071 116.758 115.700 -0.021 0.000 2.383 3085 S HA 0.141 4.610 4.470 -0.001 0.000 0.227 3085 S C 1.753 176.364 174.600 0.018 0.000 1.026 3085 S CA 1.040 59.244 58.200 0.007 0.000 0.981 3085 S CB -0.520 62.728 63.200 0.080 0.000 0.818 3085 S HN 0.554 nan 8.310 nan 0.000 0.472 3086 L N -0.684 120.542 121.223 0.006 0.000 2.072 3086 L HA -0.009 4.330 4.340 -0.001 0.000 0.205 3086 L C 2.132 179.037 176.870 0.059 0.000 1.079 3086 L CA 1.338 56.204 54.840 0.043 0.000 0.752 3086 L CB -0.439 41.610 42.059 -0.017 0.000 0.906 3086 L HN 0.425 nan 8.230 nan 0.000 0.436 3087 Y N 0.565 120.824 120.300 -0.067 0.000 2.616 3087 Y HA -0.202 4.348 4.550 -0.001 0.000 0.296 3087 Y C 2.374 178.214 175.900 -0.101 0.000 1.154 3087 Y CA 0.889 58.931 58.100 -0.098 0.000 1.325 3087 Y CB 0.055 38.465 38.460 -0.084 0.000 1.007 3087 Y HN 0.226 nan 8.280 nan 0.000 0.542 3088 E N 0.323 120.576 120.200 0.089 0.000 2.070 3088 E HA -0.200 4.150 4.350 -0.001 0.000 0.197 3088 E C 0.737 177.289 176.600 -0.081 0.000 1.004 3088 E CA 0.896 57.315 56.400 0.032 0.000 0.805 3088 E CB 0.083 29.805 29.700 0.036 0.000 0.744 3088 E HN 0.248 nan 8.360 nan 0.000 0.451 3089 R N 0.778 121.202 120.500 -0.127 0.000 3.863 3089 R HA 0.098 4.437 4.340 -0.001 0.000 0.304 3089 R C 1.065 177.150 176.300 -0.358 0.000 1.485 3089 R CA -0.086 55.875 56.100 -0.231 0.000 1.355 3089 R CB 0.381 30.481 30.300 -0.334 0.000 1.457 3089 R HN 0.046 nan 8.270 nan 0.000 0.669 3090 R N 0.433 120.611 120.500 -0.537 0.000 2.105 3090 R HA -0.087 4.252 4.340 -0.001 0.000 0.239 3090 R C 0.287 176.111 176.300 -0.794 0.000 1.135 3090 R CA 1.711 57.284 56.100 -0.879 0.000 0.967 3090 R CB -0.089 29.315 30.300 -1.494 0.000 0.861 3090 R HN 0.132 nan 8.270 nan 0.000 0.442 3091 F N -0.567 119.246 119.950 -0.228 0.000 2.925 3091 F HA 0.497 5.023 4.527 -0.001 0.000 0.302 3091 F C 0.422 176.125 175.800 -0.162 0.000 1.189 3091 F CA -0.119 57.782 58.000 -0.165 0.000 1.346 3091 F CB 1.231 40.157 39.000 -0.123 0.000 0.954 3091 F HN 0.186 nan 8.300 nan 0.000 0.506 3092 G N 1.049 109.767 108.800 -0.136 0.000 4.024 3092 G HA2 0.180 4.139 3.960 -0.001 0.000 0.237 3092 G HA3 0.180 4.139 3.960 -0.001 0.000 0.237 3092 G C -3.088 171.562 174.900 -0.416 0.000 3.869 3092 G CA -0.710 44.270 45.100 -0.200 0.000 0.560 3092 G HN -0.058 nan 8.290 nan 0.000 0.230 3093 P HA 0.376 nan 4.420 nan 0.000 0.274 3093 P C -0.684 176.129 177.300 -0.812 0.000 1.246 3093 P CA -0.370 62.367 63.100 -0.604 0.000 0.795 3093 P CB 0.645 32.027 31.700 -0.530 0.000 1.006 3094 Y N -0.034 120.021 120.300 -0.409 0.000 2.359 3094 Y HA 0.239 4.788 4.550 -0.001 0.000 0.334 3094 Y C 0.528 176.251 175.900 -0.295 0.000 1.058 3094 Y CA 0.060 57.985 58.100 -0.291 0.000 1.244 3094 Y CB -0.116 38.257 38.460 -0.144 0.000 1.187 3094 Y HN 0.211 nan 8.280 nan 0.000 0.510 3095 F N 4.040 124.072 119.950 0.137 0.000 2.661 3095 F HA 0.320 4.846 4.527 -0.001 0.000 0.356 3095 F C 0.327 176.201 175.800 0.123 0.000 1.244 3095 F CA -0.579 57.480 58.000 0.099 0.000 1.290 3095 F CB -0.458 38.580 39.000 0.064 0.000 1.677 3095 F HN 0.216 nan 8.300 nan 0.000 0.649 3096 V N -1.271 118.784 119.914 0.235 0.000 3.102 3096 V HA 1.023 5.143 4.120 -0.001 0.000 0.312 3096 V C -0.011 176.200 176.094 0.194 0.000 1.135 3096 V CA -0.961 61.466 62.300 0.213 0.000 1.022 3096 V CB 1.868 33.806 31.823 0.192 0.000 1.056 3096 V HN 0.327 nan 8.190 nan 0.000 0.436 3097 G N 1.296 110.214 108.800 0.197 0.000 4.566 3097 G HA2 0.613 4.572 3.960 -0.001 0.000 0.307 3097 G HA3 0.613 4.572 3.960 -0.001 0.000 0.307 3097 G C -2.958 172.070 174.900 0.214 0.000 1.383 3097 G CA -1.264 43.951 45.100 0.191 0.000 0.910 3097 G HN 0.637 nan 8.290 nan 0.000 0.538 3098 P HA 0.289 nan 4.420 nan 0.000 0.268 3098 P C -0.224 177.289 177.300 0.355 0.000 1.205 3098 P CA -0.144 63.163 63.100 0.346 0.000 0.771 3098 P CB 1.814 33.741 31.700 0.378 0.000 0.858 3099 V N 4.149 124.228 119.914 0.275 0.000 2.525 3099 V HA 0.231 4.350 4.120 -0.001 0.000 0.299 3099 V C -0.025 176.208 176.094 0.232 0.000 1.034 3099 V CA -0.662 61.739 62.300 0.169 0.000 0.863 3099 V CB 2.203 34.074 31.823 0.080 0.000 0.999 3099 V HN 0.213 nan 8.190 nan 0.000 0.423 3100 V N 4.096 124.153 119.914 0.238 0.000 2.481 3100 V HA 0.905 5.025 4.120 -0.001 0.000 0.286 3100 V C 0.310 176.534 176.094 0.216 0.000 1.042 3100 V CA -0.084 62.411 62.300 0.325 0.000 0.928 3100 V CB 1.622 33.748 31.823 0.505 0.000 0.986 3100 V HN 1.050 nan 8.190 nan 0.000 0.462 3101 A N 3.422 126.385 122.820 0.238 0.000 2.517 3101 A HA 0.988 5.307 4.320 -0.001 0.000 0.297 3101 A C -0.244 177.484 177.584 0.239 0.000 1.050 3101 A CA 0.127 52.277 52.037 0.188 0.000 0.694 3101 A CB 1.943 20.993 19.000 0.083 0.000 1.277 3101 A HN 1.591 nan 8.150 nan 0.000 0.400 3102 G N -0.153 108.790 108.800 0.238 0.000 2.313 3102 G HA2 0.518 4.477 3.960 -0.001 0.000 0.296 3102 G HA3 0.518 4.477 3.960 -0.001 0.000 0.296 3102 G C -1.808 173.221 174.900 0.214 0.000 1.356 3102 G CA -0.526 44.709 45.100 0.226 0.000 0.833 3102 G HN 0.981 nan 8.290 nan 0.000 0.552 3103 I N 1.236 121.930 120.570 0.208 0.000 2.410 3103 I HA 0.258 4.428 4.170 -0.001 0.000 0.286 3103 I C -0.216 176.028 176.117 0.213 0.000 1.009 3103 I CA -0.997 60.420 61.300 0.195 0.000 1.111 3103 I CB 1.885 39.981 38.000 0.161 0.000 1.262 3103 I HN 0.391 nan 8.210 nan 0.000 0.443 3104 N N 4.046 122.835 118.700 0.149 0.000 2.417 3104 N HA -0.076 4.664 4.740 -0.001 0.000 0.272 3104 N C 1.249 176.823 175.510 0.108 0.000 1.304 3104 N CA 0.432 53.554 53.050 0.119 0.000 0.906 3104 N CB 0.883 39.402 38.487 0.054 0.000 1.135 3104 N HN 0.726 nan 8.380 nan 0.000 0.483 3105 S N 3.103 118.868 115.700 0.108 0.000 2.423 3105 S HA -0.117 4.352 4.470 -0.001 0.000 0.231 3105 S C 1.617 176.219 174.600 0.003 0.000 1.014 3105 S CA 0.748 58.949 58.200 0.001 0.000 0.965 3105 S CB 0.035 63.139 63.200 -0.159 0.000 0.785 3105 S HN 0.493 nan 8.310 nan 0.000 0.495 3106 K N 2.029 122.442 120.400 0.022 0.000 2.098 3106 K HA 0.125 4.445 4.320 -0.001 0.000 0.203 3106 K C 2.290 178.904 176.600 0.023 0.000 1.051 3106 K CA 1.346 57.644 56.287 0.018 0.000 0.957 3106 K CB -0.295 32.218 32.500 0.022 0.000 0.738 3106 K HN 0.543 nan 8.250 nan 0.000 0.447 3107 S N -1.679 114.041 115.700 0.033 0.000 2.524 3107 S HA 0.195 4.664 4.470 -0.001 0.000 0.215 3107 S C 1.426 176.052 174.600 0.043 0.000 0.986 3107 S CA 0.284 58.505 58.200 0.036 0.000 0.911 3107 S CB 0.352 63.575 63.200 0.038 0.000 0.805 3107 S HN 0.400 nan 8.310 nan 0.000 0.501 3108 G N 1.620 110.449 108.800 0.048 0.000 2.186 3108 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.266 3108 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.266 3108 G C 0.034 174.976 174.900 0.070 0.000 0.982 3108 G CA 0.657 45.790 45.100 0.055 0.000 0.670 3108 G HN 0.584 nan 8.290 nan 0.000 0.533 3109 K N 1.098 121.546 120.400 0.080 0.000 2.322 3109 K HA 0.335 4.655 4.320 -0.001 0.000 0.283 3109 K C -2.194 174.487 176.600 0.135 0.000 1.042 3109 K CA -1.551 54.795 56.287 0.098 0.000 0.958 3109 K CB 0.845 33.405 32.500 0.100 0.000 0.984 3109 K HN 0.069 nan 8.250 nan 0.000 0.473 3110 P HA 0.087 nan 4.420 nan 0.000 0.271 3110 P C -1.145 176.286 177.300 0.218 0.000 1.218 3110 P CA -0.051 63.139 63.100 0.151 0.000 0.780 3110 P CB 0.364 32.128 31.700 0.107 0.000 0.901 3111 F N 4.104 124.082 119.950 0.047 0.000 2.607 3111 F HA 0.581 5.107 4.527 -0.002 0.000 0.322 3111 F C -1.224 174.592 175.800 0.028 0.000 1.176 3111 F CA -0.851 57.169 58.000 0.034 0.000 0.977 3111 F CB 0.988 40.012 39.000 0.039 0.000 1.242 3111 F HN 0.209 nan 8.300 nan 0.000 0.465 3112 I N 2.989 123.176 120.570 -0.639 0.000 2.828 3112 I HA 1.047 5.216 4.170 -0.001 0.000 0.302 3112 I C -1.316 174.313 176.117 -0.813 0.000 1.101 3112 I CA -0.969 60.018 61.300 -0.521 0.000 1.031 3112 I CB 2.073 39.929 38.000 -0.240 0.000 1.231 3112 I HN 0.789 nan 8.210 nan 0.000 0.427 3113 A N 2.640 125.155 122.820 -0.509 0.000 2.605 3113 A HA 0.908 5.228 4.320 -0.001 0.000 0.294 3113 A C -0.805 176.494 177.584 -0.475 0.000 1.062 3113 A CA -0.164 51.570 52.037 -0.505 0.000 0.682 3113 A CB 1.331 20.037 19.000 -0.491 0.000 1.278 3113 A HN 1.286 nan 8.150 nan 0.000 0.410 3114 G N -0.546 107.907 108.800 -0.578 0.000 2.605 3114 G HA2 0.801 4.760 3.960 -0.001 0.000 0.296 3114 G HA3 0.801 4.760 3.960 -0.001 0.000 0.296 3114 G C -1.335 173.132 174.900 -0.721 0.000 1.304 3114 G CA -0.621 44.169 45.100 -0.516 0.000 0.941 3114 G HN 0.619 nan 8.290 nan 0.000 0.475 3115 F N -0.177 119.791 119.950 0.030 0.000 2.603 3115 F HA 0.467 4.994 4.527 -0.001 0.000 0.317 3115 F C -0.173 175.660 175.800 0.054 0.000 1.066 3115 F CA -1.007 57.016 58.000 0.038 0.000 0.941 3115 F CB 2.190 41.214 39.000 0.040 0.000 1.291 3115 F HN 0.519 nan 8.300 nan 0.000 0.472 3116 D N 0.645 121.193 120.400 0.246 0.000 2.387 3116 D HA 0.228 4.867 4.640 -0.001 0.000 0.255 3116 D C 1.039 177.436 176.300 0.161 0.000 1.081 3116 D CA -0.731 53.373 54.000 0.174 0.000 0.994 3116 D CB 0.707 41.582 40.800 0.125 0.000 1.127 3116 D HN 0.660 nan 8.370 nan 0.000 0.513 3117 L N -1.584 119.708 121.223 0.114 0.000 2.551 3117 L HA 0.006 4.345 4.340 -0.001 0.000 0.230 3117 L C 1.407 178.285 176.870 0.013 0.000 1.163 3117 L CA 1.127 56.006 54.840 0.065 0.000 0.826 3117 L CB -0.934 41.139 42.059 0.023 0.000 0.943 3117 L HN 0.531 nan 8.230 nan 0.000 0.452 3118 I N -3.920 116.669 120.570 0.032 0.000 4.050 3118 I HA 0.597 4.767 4.170 -0.001 0.000 0.327 3118 I C 0.993 177.196 176.117 0.144 0.000 1.473 3118 I CA 0.185 61.489 61.300 0.006 0.000 1.124 3118 I CB 0.530 38.467 38.000 -0.106 0.000 1.129 3118 I HN 0.180 nan 8.210 nan 0.000 0.428 3119 G N 1.443 110.337 108.800 0.156 0.000 2.148 3119 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.203 3119 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.203 3119 G C 0.237 175.299 174.900 0.269 0.000 0.993 3119 G CA -0.098 45.112 45.100 0.182 0.000 0.661 3119 G HN 0.534 nan 8.290 nan 0.000 0.518 3120 C N 1.660 121.096 119.300 0.227 0.000 2.638 3120 C HA 0.515 4.975 4.460 -0.001 0.000 0.410 3120 C C 1.242 176.335 174.990 0.171 0.000 1.404 3120 C CA -0.483 58.631 59.018 0.161 0.000 1.651 3120 C CB -1.355 26.446 27.740 0.102 0.000 2.495 3120 C HN 0.371 nan 8.230 nan 0.000 0.606 3121 I N 6.097 126.734 120.570 0.112 0.000 2.294 3121 I HA 0.171 4.340 4.170 -0.001 0.000 0.295 3121 I C 0.207 176.253 176.117 -0.118 0.000 1.098 3121 I CA 0.317 61.600 61.300 -0.028 0.000 1.277 3121 I CB 0.254 38.294 38.000 0.066 0.000 1.434 3121 I HN 0.610 nan 8.210 nan 0.000 0.498 3122 D N 7.045 127.317 120.400 -0.213 0.000 2.422 3122 D HA 0.051 4.690 4.640 -0.001 0.000 0.227 3122 D C -0.045 176.100 176.300 -0.259 0.000 1.190 3122 D CA -0.164 53.725 54.000 -0.185 0.000 0.905 3122 D CB 0.538 41.247 40.800 -0.151 0.000 1.034 3122 D HN 0.525 nan 8.370 nan 0.000 0.507 3123 E N 2.253 122.331 120.200 -0.204 0.000 2.249 3123 E HA 0.589 4.938 4.350 -0.001 0.000 0.280 3123 E C -1.404 175.058 176.600 -0.231 0.000 1.016 3123 E CA -0.851 55.398 56.400 -0.252 0.000 0.830 3123 E CB 0.999 30.604 29.700 -0.158 0.000 1.081 3123 E HN 0.479 nan 8.360 nan 0.000 0.395 3124 A N 3.668 126.314 122.820 -0.291 0.000 2.547 3124 A HA 0.237 4.556 4.320 -0.001 0.000 0.297 3124 A C 0.103 177.538 177.584 -0.249 0.000 1.056 3124 A CA -0.669 51.211 52.037 -0.262 0.000 0.688 3124 A CB 1.343 20.154 19.000 -0.314 0.000 1.282 3124 A HN 0.793 nan 8.150 nan 0.000 0.400 3125 K N 0.722 121.012 120.400 -0.183 0.000 2.116 3125 K HA -0.094 4.226 4.320 -0.001 0.000 0.203 3125 K C 0.645 177.183 176.600 -0.103 0.000 1.052 3125 K CA 1.887 58.111 56.287 -0.105 0.000 0.952 3125 K CB -0.177 32.299 32.500 -0.040 0.000 0.729 3125 K HN 0.645 nan 8.250 nan 0.000 0.446 3126 D N 1.178 121.432 120.400 -0.243 0.000 2.191 3126 D HA 0.003 4.642 4.640 -0.001 0.000 0.221 3126 D C 0.642 176.723 176.300 -0.365 0.000 1.006 3126 D CA 0.739 54.488 54.000 -0.418 0.000 0.910 3126 D CB -0.294 40.161 40.800 -0.575 0.000 1.031 3126 D HN 0.410 nan 8.370 nan 0.000 0.447 3127 F N -2.436 117.258 119.950 -0.427 0.000 2.693 3127 F HA 0.610 5.136 4.527 -0.001 0.000 0.309 3127 F C -1.567 174.071 175.800 -0.270 0.000 1.129 3127 F CA -1.594 56.202 58.000 -0.340 0.000 0.948 3127 F CB 1.361 40.128 39.000 -0.388 0.000 1.315 3127 F HN -0.206 nan 8.300 nan 0.000 0.447 3128 I N 3.275 123.798 120.570 -0.078 0.000 2.545 3128 I HA 0.675 4.844 4.170 -0.001 0.000 0.292 3128 I C -0.524 175.501 176.117 -0.154 0.000 1.040 3128 I CA -0.943 60.257 61.300 -0.167 0.000 1.068 3128 I CB 1.827 39.726 38.000 -0.169 0.000 1.251 3128 I HN 0.779 nan 8.210 nan 0.000 0.424 3129 V N 2.348 122.095 119.914 -0.279 0.000 3.074 3129 V HA 0.996 5.115 4.120 -0.001 0.000 0.314 3129 V C -0.458 175.538 176.094 -0.164 0.000 1.117 3129 V CA -0.703 61.435 62.300 -0.271 0.000 1.014 3129 V CB 2.034 33.572 31.823 -0.474 0.000 1.057 3129 V HN 0.891 nan 8.190 nan 0.000 0.438 3130 S N 0.789 116.443 115.700 -0.078 0.000 2.556 3130 S HA 0.858 5.328 4.470 -0.001 0.000 0.280 3130 S C -0.334 174.285 174.600 0.031 0.000 1.141 3130 S CA 0.887 59.091 58.200 0.006 0.000 0.883 3130 S CB 0.984 64.210 63.200 0.043 0.000 1.103 3130 S HN 3.058 nan 8.310 nan 0.000 0.453 3131 G N 2.064 110.899 108.800 0.058 0.000 2.250 3131 G HA2 0.118 4.077 3.960 -0.001 0.000 0.252 3131 G HA3 0.118 4.077 3.960 -0.001 0.000 0.252 3131 G C 0.526 175.460 174.900 0.056 0.000 1.325 3131 G CA 0.783 45.920 45.100 0.062 0.000 1.091 3131 G HN 1.860 nan 8.290 nan 0.000 0.476 3132 T N -1.675 112.904 114.554 0.042 0.000 3.067 3132 T HA 0.494 4.843 4.350 -0.001 0.000 0.257 3132 T C 1.608 176.326 174.700 0.029 0.000 1.105 3132 T CA 1.816 63.934 62.100 0.030 0.000 1.104 3132 T CB 0.317 69.192 68.868 0.012 0.000 0.925 3132 T HN 1.927 nan 8.240 nan 0.000 0.498 3133 A N 1.000 123.837 122.820 0.028 0.000 2.842 3133 A HA 0.656 4.975 4.320 -0.001 0.000 0.298 3133 A C 1.863 179.474 177.584 0.044 0.000 1.293 3133 A CA -0.215 51.840 52.037 0.030 0.000 0.959 3133 A CB -0.425 18.583 19.000 0.013 0.000 1.119 3133 A HN 0.353 nan 8.150 nan 0.000 0.564 3134 S N 1.003 116.744 115.700 0.068 0.000 2.378 3134 S HA -0.240 4.229 4.470 -0.001 0.000 0.229 3134 S C 1.529 176.256 174.600 0.211 0.000 1.052 3134 S CA 2.060 60.329 58.200 0.114 0.000 1.084 3134 S CB -0.314 62.980 63.200 0.156 0.000 0.950 3134 S HN 0.771 nan 8.310 nan 0.000 0.440 3135 D N 1.093 121.606 120.400 0.188 0.000 2.084 3135 D HA -0.137 4.502 4.640 -0.001 0.000 0.194 3135 D C 2.181 178.582 176.300 0.168 0.000 0.990 3135 D CA 1.278 55.396 54.000 0.198 0.000 0.826 3135 D CB -0.393 40.469 40.800 0.104 0.000 0.971 3135 D HN 0.394 nan 8.370 nan 0.000 0.453 3136 Q N 0.763 120.619 119.800 0.092 0.000 2.084 3136 Q HA -0.069 4.270 4.340 -0.001 0.000 0.202 3136 Q C 2.522 178.550 176.000 0.047 0.000 0.978 3136 Q CA 0.699 56.536 55.803 0.057 0.000 0.844 3136 Q CB -0.367 28.386 28.738 0.026 0.000 0.898 3136 Q HN 0.286 nan 8.270 nan 0.000 0.426 3137 L N -0.999 120.238 121.223 0.023 0.000 2.042 3137 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 3137 L C 1.983 178.840 176.870 -0.021 0.000 1.076 3137 L CA 0.975 55.789 54.840 -0.042 0.000 0.749 3137 L CB -0.363 41.635 42.059 -0.103 0.000 0.893 3137 L HN 0.205 nan 8.230 nan 0.000 0.432 3138 F N 0.296 120.268 119.950 0.036 0.000 2.202 3138 F HA -0.164 4.363 4.527 -0.001 0.000 0.301 3138 F C 2.334 178.157 175.800 0.038 0.000 1.082 3138 F CA 1.412 59.463 58.000 0.084 0.000 1.313 3138 F CB -1.012 38.039 39.000 0.084 0.000 1.024 3138 F HN 0.026 nan 8.300 nan 0.000 0.495 3139 G N -0.844 108.076 108.800 0.200 0.000 2.394 3139 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.214 3139 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.214 3139 G C 1.678 176.598 174.900 0.034 0.000 1.176 3139 G CA 0.623 45.784 45.100 0.103 0.000 0.786 3139 G HN 0.076 nan 8.290 nan 0.000 0.533 3140 M N 0.518 120.112 119.600 -0.009 0.000 2.077 3140 M HA -0.028 4.451 4.480 -0.001 0.000 0.261 3140 M C 2.815 179.034 176.300 -0.135 0.000 1.070 3140 M CA 0.796 56.058 55.300 -0.063 0.000 1.125 3140 M CB -1.494 31.060 32.600 -0.077 0.000 1.339 3140 M HN 0.262 nan 8.290 nan 0.000 0.409 3141 C N 0.327 119.477 119.300 -0.250 0.000 2.413 3141 C HA -0.157 4.302 4.460 -0.001 0.000 0.276 3141 C C 2.669 177.344 174.990 -0.525 0.000 1.248 3141 C CA 1.113 59.763 59.018 -0.612 0.000 1.742 3141 C CB -1.086 25.918 27.740 -1.226 0.000 2.017 3141 C HN 0.549 nan 8.230 nan 0.000 0.481 3142 E N 1.111 121.212 120.200 -0.165 0.000 2.209 3142 E HA -0.126 4.223 4.350 -0.001 0.000 0.196 3142 E C 2.144 178.777 176.600 0.055 0.000 0.993 3142 E CA 1.539 57.995 56.400 0.093 0.000 0.819 3142 E CB -0.037 29.780 29.700 0.195 0.000 0.745 3142 E HN 0.645 nan 8.360 nan 0.000 0.477 3143 S N -0.720 114.978 115.700 -0.003 0.000 2.384 3143 S HA 0.107 4.576 4.470 -0.001 0.000 0.217 3143 S C 1.789 176.384 174.600 -0.008 0.000 1.041 3143 S CA 0.437 58.640 58.200 0.005 0.000 0.948 3143 S CB -0.159 63.038 63.200 -0.005 0.000 0.872 3143 S HN 0.223 nan 8.310 nan 0.000 0.512 3144 L N 0.318 121.514 121.223 -0.045 0.000 2.456 3144 L HA 0.089 4.428 4.340 -0.001 0.000 0.224 3144 L C 0.635 177.483 176.870 -0.036 0.000 1.148 3144 L CA 0.513 55.322 54.840 -0.052 0.000 0.825 3144 L CB -0.452 41.559 42.059 -0.079 0.000 0.937 3144 L HN 0.303 nan 8.230 nan 0.000 0.450 3145 Y N 2.696 122.904 120.300 -0.153 0.000 2.304 3145 Y HA 0.259 4.809 4.550 -0.000 0.000 0.328 3145 Y C 0.380 176.264 175.900 -0.027 0.000 1.123 3145 Y CA -0.912 57.116 58.100 -0.120 0.000 1.218 3145 Y CB 0.628 38.962 38.460 -0.209 0.000 1.207 3145 Y HN 0.133 nan 8.280 nan 0.000 0.495 3146 E N 6.650 126.431 120.200 -0.699 0.000 2.340 3146 E HA 0.526 4.875 4.350 -0.001 0.000 0.273 3146 E C -3.192 172.848 176.600 -0.934 0.000 0.891 3146 E CA -2.720 53.333 56.400 -0.579 0.000 0.757 3146 E CB 2.357 31.907 29.700 -0.251 0.000 1.231 3146 E HN 0.278 nan 8.360 nan 0.000 0.439 3147 P HA 0.243 nan 4.420 nan 0.000 0.281 3147 P C -0.809 176.404 177.300 -0.146 0.000 1.249 3147 P CA -0.324 62.641 63.100 -0.225 0.000 0.810 3147 P CB 0.251 32.003 31.700 0.087 0.000 1.008 3148 N N -1.543 117.119 118.700 -0.064 0.000 2.869 3148 N HA -0.134 4.605 4.740 -0.001 0.000 0.249 3148 N C -0.619 174.856 175.510 -0.059 0.000 1.104 3148 N CA -0.066 52.963 53.050 -0.034 0.000 0.760 3148 N CB -1.601 36.875 38.487 -0.019 0.000 1.108 3148 N HN 0.365 nan 8.380 nan 0.000 0.555 3149 L N 1.101 122.265 121.223 -0.098 0.000 2.490 3149 L HA 0.031 4.370 4.340 -0.001 0.000 0.274 3149 L C 1.127 177.981 176.870 -0.028 0.000 1.201 3149 L CA 0.443 55.235 54.840 -0.080 0.000 0.869 3149 L CB 0.302 42.298 42.059 -0.105 0.000 1.123 3149 L HN 0.147 nan 8.230 nan 0.000 0.484 3150 E N 4.425 124.614 120.200 -0.018 0.000 2.398 3150 E HA 0.029 4.378 4.350 -0.001 0.000 0.263 3150 E C -1.564 175.044 176.600 0.013 0.000 1.046 3150 E CA -1.591 54.808 56.400 -0.000 0.000 0.908 3150 E CB 0.605 30.304 29.700 -0.001 0.000 0.963 3150 E HN 0.357 nan 8.360 nan 0.000 0.431 3151 P HA -0.173 nan 4.420 nan 0.000 0.214 3151 P C 0.637 177.972 177.300 0.058 0.000 1.163 3151 P CA 1.422 64.544 63.100 0.037 0.000 0.889 3151 P CB 0.262 31.975 31.700 0.023 0.000 0.790 3152 E N -0.850 119.373 120.200 0.039 0.000 2.331 3152 E HA -0.163 4.186 4.350 -0.001 0.000 0.199 3152 E C 1.538 178.197 176.600 0.099 0.000 1.008 3152 E CA 1.008 57.440 56.400 0.054 0.000 0.843 3152 E CB -0.635 29.075 29.700 0.018 0.000 0.761 3152 E HN 0.333 nan 8.360 nan 0.000 0.507 3153 D N -0.262 120.175 120.400 0.062 0.000 2.197 3153 D HA -0.025 4.615 4.640 -0.001 0.000 0.212 3153 D C 1.792 178.113 176.300 0.036 0.000 0.963 3153 D CA 0.367 54.390 54.000 0.039 0.000 0.864 3153 D CB -0.074 40.726 40.800 0.001 0.000 1.009 3153 D HN 0.135 nan 8.370 nan 0.000 0.479 3154 L N 0.337 121.585 121.223 0.042 0.000 2.362 3154 L HA -0.044 4.295 4.340 -0.001 0.000 0.219 3154 L C 1.955 178.861 176.870 0.060 0.000 1.134 3154 L CA 0.768 55.626 54.840 0.030 0.000 0.807 3154 L CB -0.216 41.866 42.059 0.039 0.000 0.927 3154 L HN -0.100 nan 8.230 nan 0.000 0.447 3155 F N 0.173 120.107 119.950 -0.026 0.000 2.146 3155 F HA -0.137 4.389 4.527 -0.001 0.000 0.298 3155 F C 2.272 178.053 175.800 -0.031 0.000 1.096 3155 F CA 1.515 59.496 58.000 -0.030 0.000 1.275 3155 F CB -0.098 38.883 39.000 -0.032 0.000 1.008 3155 F HN 0.097 nan 8.300 nan 0.000 0.480 3156 E N -0.037 120.081 120.200 -0.137 0.000 2.047 3156 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 3156 E C 2.308 178.766 176.600 -0.237 0.000 0.987 3156 E CA 1.759 58.017 56.400 -0.238 0.000 0.799 3156 E CB -1.042 28.628 29.700 -0.049 0.000 0.752 3156 E HN 0.367 nan 8.360 nan 0.000 0.449 3157 T N 2.091 116.558 114.554 -0.145 0.000 2.674 3157 T HA -0.082 4.268 4.350 -0.001 0.000 0.265 3157 T C 1.946 176.558 174.700 -0.146 0.000 1.039 3157 T CA 0.748 62.774 62.100 -0.123 0.000 1.150 3157 T CB -0.238 68.579 68.868 -0.085 0.000 0.864 3157 T HN 0.119 nan 8.240 nan 0.000 0.427 3158 I N 0.508 120.990 120.570 -0.146 0.000 2.394 3158 I HA -0.158 4.011 4.170 -0.001 0.000 0.251 3158 I C 2.482 178.478 176.117 -0.202 0.000 1.136 3158 I CA 0.985 62.202 61.300 -0.138 0.000 1.425 3158 I CB -0.178 37.775 38.000 -0.079 0.000 1.079 3158 I HN 0.198 nan 8.210 nan 0.000 0.425 3159 S N 0.241 115.733 115.700 -0.347 0.000 2.368 3159 S HA -0.190 4.279 4.470 -0.001 0.000 0.225 3159 S C 1.824 176.283 174.600 -0.235 0.000 1.030 3159 S CA 1.147 59.121 58.200 -0.377 0.000 0.999 3159 S CB -0.047 62.727 63.200 -0.710 0.000 0.844 3159 S HN 0.470 nan 8.310 nan 0.000 0.459 3160 Q N 0.521 120.193 119.800 -0.213 0.000 2.172 3160 Q HA 0.120 4.459 4.340 -0.001 0.000 0.200 3160 Q C 2.371 178.305 176.000 -0.111 0.000 0.964 3160 Q CA 1.155 56.873 55.803 -0.140 0.000 0.855 3160 Q CB -0.614 28.051 28.738 -0.121 0.000 0.918 3160 Q HN 0.561 nan 8.270 nan 0.000 0.444 3161 A N 0.861 123.607 122.820 -0.123 0.000 1.898 3161 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 3161 A C 2.149 179.677 177.584 -0.094 0.000 1.181 3161 A CA 1.087 53.057 52.037 -0.111 0.000 0.620 3161 A CB -0.684 18.233 19.000 -0.139 0.000 0.819 3161 A HN 0.346 nan 8.150 nan 0.000 0.442 3162 L N -1.085 120.079 121.223 -0.099 0.000 1.988 3162 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 3162 L C 2.355 179.190 176.870 -0.058 0.000 1.071 3162 L CA 1.141 55.935 54.840 -0.076 0.000 0.744 3162 L CB -0.308 41.704 42.059 -0.079 0.000 0.893 3162 L HN 0.280 nan 8.230 nan 0.000 0.433 3163 L N 0.587 121.770 121.223 -0.067 0.000 1.997 3163 L HA -0.322 4.017 4.340 -0.001 0.000 0.216 3163 L C 2.309 179.160 176.870 -0.033 0.000 1.074 3163 L CA 1.869 56.682 54.840 -0.046 0.000 0.763 3163 L CB -1.511 40.514 42.059 -0.057 0.000 0.890 3163 L HN 0.436 nan 8.230 nan 0.000 0.434 3164 N N -1.151 117.524 118.700 -0.041 0.000 2.494 3164 N HA -0.009 4.730 4.740 -0.001 0.000 0.182 3164 N C 1.625 177.121 175.510 -0.022 0.000 1.076 3164 N CA 0.966 53.998 53.050 -0.030 0.000 0.908 3164 N CB 0.202 38.668 38.487 -0.035 0.000 0.967 3164 N HN 0.390 nan 8.380 nan 0.000 0.449 3165 A N 0.886 123.690 122.820 -0.026 0.000 1.878 3165 A HA 0.224 4.543 4.320 -0.001 0.000 0.213 3165 A C 2.266 179.844 177.584 -0.010 0.000 1.192 3165 A CA 1.147 53.175 52.037 -0.016 0.000 0.619 3165 A CB -0.557 18.431 19.000 -0.020 0.000 0.837 3165 A HN 0.218 nan 8.150 nan 0.000 0.446 3166 A N -0.142 122.672 122.820 -0.011 0.000 2.125 3166 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 3166 A C 1.537 179.119 177.584 -0.002 0.000 1.156 3166 A CA 1.834 53.868 52.037 -0.005 0.000 0.671 3166 A CB -0.439 18.562 19.000 0.002 0.000 0.794 3166 A HN 0.426 nan 8.150 nan 0.000 0.459 3167 D N -0.821 119.578 120.400 -0.002 0.000 2.249 3167 D HA -0.001 4.638 4.640 -0.001 0.000 0.205 3167 D C 1.595 177.894 176.300 -0.002 0.000 0.962 3167 D CA 0.526 54.528 54.000 0.002 0.000 0.860 3167 D CB -0.093 40.709 40.800 0.004 0.000 0.955 3167 D HN 0.156 nan 8.370 nan 0.000 0.505 3168 R N 0.919 121.417 120.500 -0.004 0.000 2.391 3168 R HA 0.106 4.446 4.340 -0.001 0.000 0.249 3168 R C -0.375 175.921 176.300 -0.006 0.000 0.957 3168 R CA 0.072 56.170 56.100 -0.004 0.000 1.093 3168 R CB 0.128 30.427 30.300 -0.001 0.000 1.156 3168 R HN 0.074 nan 8.270 nan 0.000 0.526 3169 D N -1.082 119.311 120.400 -0.011 0.000 2.649 3169 D HA 0.322 4.961 4.640 -0.001 0.000 0.249 3169 D C 0.268 176.547 176.300 -0.036 0.000 1.112 3169 D CA -0.327 53.662 54.000 -0.018 0.000 0.850 3169 D CB 2.016 42.808 40.800 -0.013 0.000 1.399 3169 D HN -0.011 nan 8.370 nan 0.000 0.503 3170 A N 3.399 126.193 122.820 -0.044 0.000 1.930 3170 A HA 0.042 4.361 4.320 -0.001 0.000 0.215 3170 A C 1.819 179.340 177.584 -0.104 0.000 1.176 3170 A CA 0.755 52.751 52.037 -0.068 0.000 0.632 3170 A CB -0.155 18.810 19.000 -0.058 0.000 0.819 3170 A HN 0.620 nan 8.150 nan 0.000 0.445 3171 L N 0.285 121.456 121.223 -0.087 0.000 2.628 3171 L HA 0.166 4.506 4.340 -0.001 0.000 0.229 3171 L C -0.215 176.600 176.870 -0.092 0.000 1.137 3171 L CA -0.166 54.611 54.840 -0.105 0.000 0.909 3171 L CB 0.246 42.261 42.059 -0.074 0.000 1.137 3171 L HN 0.207 nan 8.230 nan 0.000 0.470 3172 S N -0.959 114.698 115.700 -0.071 0.000 2.568 3172 S HA 0.911 5.381 4.470 -0.001 0.000 0.293 3172 S C 0.106 174.690 174.600 -0.028 0.000 1.089 3172 S CA -0.179 57.999 58.200 -0.036 0.000 0.945 3172 S CB 2.532 65.728 63.200 -0.006 0.000 1.077 3172 S HN 0.299 nan 8.310 nan 0.000 0.485 3173 G N 0.255 109.072 108.800 0.027 0.000 2.236 3173 G HA2 0.222 4.182 3.960 -0.001 0.000 0.231 3173 G HA3 0.222 4.182 3.960 -0.001 0.000 0.231 3173 G C -1.232 173.814 174.900 0.244 0.000 1.334 3173 G CA -0.019 45.136 45.100 0.092 0.000 1.137 3173 G HN 0.986 nan 8.290 nan 0.000 0.482 3174 W N -0.312 121.001 121.300 0.022 0.000 2.560 3174 W HA 0.153 4.812 4.660 -0.001 0.000 0.279 3174 W C 1.118 177.662 176.519 0.042 0.000 1.090 3174 W CA 2.469 59.833 57.345 0.033 0.000 0.535 3174 W CB -1.496 27.986 29.460 0.038 0.000 2.121 3174 W HN 2.558 nan 8.180 nan 0.000 1.314 3175 G N -1.087 107.835 108.800 0.204 0.000 2.347 3175 G HA2 0.636 4.595 3.960 -0.001 0.000 0.321 3175 G HA3 0.636 4.595 3.960 -0.001 0.000 0.321 3175 G C -1.199 173.738 174.900 0.063 0.000 1.412 3175 G CA -0.045 45.124 45.100 0.115 0.000 0.990 3175 G HN 1.346 nan 8.290 nan 0.000 0.637 3176 A N -1.390 121.426 122.820 -0.007 0.000 2.605 3176 A HA 0.987 5.306 4.320 -0.001 0.000 0.294 3176 A C -1.405 176.049 177.584 -0.216 0.000 1.062 3176 A CA 0.063 52.054 52.037 -0.077 0.000 0.682 3176 A CB 1.779 20.757 19.000 -0.037 0.000 1.278 3176 A HN 2.262 nan 8.150 nan 0.000 0.410 3177 V N 0.914 120.659 119.914 -0.281 0.000 2.925 3177 V HA 0.785 4.905 4.120 -0.001 0.000 0.311 3177 V C -1.467 174.469 176.094 -0.263 0.000 1.104 3177 V CA -0.407 61.621 62.300 -0.453 0.000 0.954 3177 V CB 2.210 33.573 31.823 -0.767 0.000 1.022 3177 V HN 1.179 nan 8.190 nan 0.000 0.427 3178 V N 6.371 126.133 119.914 -0.253 0.000 2.509 3178 V HA 0.413 4.532 4.120 -0.001 0.000 0.289 3178 V C -1.298 174.708 176.094 -0.147 0.000 1.026 3178 V CA -0.733 61.519 62.300 -0.081 0.000 0.872 3178 V CB 1.295 33.203 31.823 0.142 0.000 1.017 3178 V HN 0.794 nan 8.190 nan 0.000 0.436 3179 Y N 4.637 124.876 120.300 -0.102 0.000 2.359 3179 Y HA 0.496 5.045 4.550 -0.001 0.000 0.334 3179 Y C 0.457 176.266 175.900 -0.151 0.000 1.058 3179 Y CA -0.586 57.400 58.100 -0.190 0.000 1.244 3179 Y CB 0.866 39.066 38.460 -0.433 0.000 1.187 3179 Y HN 0.378 nan 8.280 nan 0.000 0.510 3180 I N 5.785 126.359 120.570 0.006 0.000 2.339 3180 I HA 0.289 4.458 4.170 -0.001 0.000 0.290 3180 I C -0.354 175.745 176.117 -0.030 0.000 0.994 3180 I CA -0.774 60.526 61.300 0.000 0.000 1.191 3180 I CB 1.197 39.202 38.000 0.008 0.000 1.343 3180 I HN 0.565 nan 8.210 nan 0.000 0.458 3181 I N 6.540 127.089 120.570 -0.035 0.000 2.428 3181 I HA 0.286 4.456 4.170 -0.001 0.000 0.279 3181 I C 0.553 176.685 176.117 0.025 0.000 1.040 3181 I CA -0.520 60.768 61.300 -0.021 0.000 1.171 3181 I CB 0.826 38.791 38.000 -0.057 0.000 1.312 3181 I HN 0.470 nan 8.210 nan 0.000 0.470 3182 K N 3.601 124.018 120.400 0.028 0.000 2.155 3182 K HA 0.260 4.579 4.320 -0.001 0.000 0.237 3182 K C 1.251 177.880 176.600 0.049 0.000 1.040 3182 K CA -0.705 55.602 56.287 0.034 0.000 0.912 3182 K CB 0.820 33.332 32.500 0.020 0.000 1.137 3182 K HN 0.337 nan 8.250 nan 0.000 0.498 3183 K N 1.097 121.523 120.400 0.042 0.000 2.360 3183 K HA -0.162 4.157 4.320 -0.001 0.000 0.201 3183 K C 0.187 176.809 176.600 0.037 0.000 1.046 3183 K CA 2.000 58.314 56.287 0.045 0.000 0.945 3183 K CB 0.118 32.638 32.500 0.034 0.000 0.750 3183 K HN 0.627 nan 8.250 nan 0.000 0.464 3184 D N -2.740 117.679 120.400 0.031 0.000 2.249 3184 D HA -0.016 4.623 4.640 -0.001 0.000 0.371 3184 D C 0.144 176.459 176.300 0.024 0.000 1.055 3184 D CA -0.307 53.706 54.000 0.021 0.000 0.897 3184 D CB -0.026 40.778 40.800 0.007 0.000 1.466 3184 D HN 0.043 nan 8.370 nan 0.000 0.516 3185 E N 0.834 121.049 120.200 0.025 0.000 2.191 3185 E HA 0.555 4.905 4.350 -0.001 0.000 0.274 3185 E C -1.325 175.294 176.600 0.032 0.000 0.948 3185 E CA -0.858 55.555 56.400 0.022 0.000 0.802 3185 E CB 2.255 31.959 29.700 0.008 0.000 1.137 3185 E HN -0.143 nan 8.360 nan 0.000 0.397 3186 V N 4.688 124.625 119.914 0.039 0.000 2.488 3186 V HA 0.233 4.352 4.120 -0.001 0.000 0.293 3186 V C -0.559 175.559 176.094 0.040 0.000 1.027 3186 V CA -0.800 61.529 62.300 0.049 0.000 0.862 3186 V CB 1.639 33.529 31.823 0.111 0.000 1.008 3186 V HN 0.492 nan 8.190 nan 0.000 0.428 3187 V N 3.923 123.836 119.914 -0.001 0.000 2.472 3187 V HA 0.563 4.682 4.120 -0.001 0.000 0.290 3187 V C -0.029 176.019 176.094 -0.076 0.000 1.037 3187 V CA -0.840 61.435 62.300 -0.042 0.000 0.908 3187 V CB 1.707 33.472 31.823 -0.097 0.000 0.985 3187 V HN 0.854 nan 8.190 nan 0.000 0.454 3188 K N 5.125 125.463 120.400 -0.104 0.000 2.527 3188 K HA 0.482 4.801 4.320 -0.001 0.000 0.240 3188 K C -0.521 175.997 176.600 -0.136 0.000 0.989 3188 K CA -0.598 55.540 56.287 -0.249 0.000 0.985 3188 K CB 0.783 33.117 32.500 -0.277 0.000 1.221 3188 K HN 0.761 nan 8.250 nan 0.000 0.458 3189 R N 3.029 123.447 120.500 -0.137 0.000 2.368 3189 R HA 0.270 4.610 4.340 -0.001 0.000 0.302 3189 R C -0.751 175.609 176.300 0.099 0.000 1.002 3189 R CA -0.792 55.302 56.100 -0.009 0.000 0.929 3189 R CB 0.668 30.894 30.300 -0.122 0.000 1.073 3189 R HN 0.350 nan 8.270 nan 0.000 0.464 3190 Y N 1.701 121.965 120.300 -0.060 0.000 2.335 3190 Y HA 0.354 4.903 4.550 -0.002 0.000 0.323 3190 Y C 0.577 176.489 175.900 0.021 0.000 1.224 3190 Y CA -0.573 57.509 58.100 -0.030 0.000 1.241 3190 Y CB 0.981 39.419 38.460 -0.037 0.000 1.235 3190 Y HN 0.273 nan 8.280 nan 0.000 0.492 3191 L N 2.139 123.441 121.223 0.132 0.000 2.322 3191 L HA 0.540 4.880 4.340 -0.001 0.000 0.269 3191 L C -0.357 176.565 176.870 0.086 0.000 1.012 3191 L CA -1.321 53.580 54.840 0.102 0.000 0.815 3191 L CB 1.869 43.957 42.059 0.048 0.000 1.295 3191 L HN 0.431 nan 8.230 nan 0.000 0.438 3192 K N 3.049 123.488 120.400 0.066 0.000 2.240 3192 K HA 0.670 4.990 4.320 -0.001 0.000 0.271 3192 K C -0.987 175.636 176.600 0.039 0.000 1.018 3192 K CA -0.410 55.907 56.287 0.050 0.000 0.874 3192 K CB 1.017 33.542 32.500 0.041 0.000 1.098 3192 K HN 0.668 nan 8.250 nan 0.000 0.458 3193 M N 1.131 120.758 119.600 0.044 0.000 2.683 3193 M HA 0.484 4.963 4.480 -0.001 0.000 0.274 3193 M C -0.836 175.498 176.300 0.056 0.000 1.272 3193 M CA -1.253 54.072 55.300 0.043 0.000 0.833 3193 M CB 1.461 34.088 32.600 0.045 0.000 1.708 3193 M HN 0.350 nan 8.290 nan 0.000 0.463 3194 R N 0.615 121.148 120.500 0.055 0.000 2.862 3194 R HA 0.061 4.400 4.340 -0.001 0.000 0.267 3194 R C -0.479 175.891 176.300 0.117 0.000 0.995 3194 R CA -0.086 56.056 56.100 0.070 0.000 1.140 3194 R CB -0.119 30.218 30.300 0.062 0.000 1.031 3194 R HN 0.607 nan 8.270 nan 0.000 0.459 3195 Q N 1.349 121.233 119.800 0.140 0.000 2.470 3195 Q HA 0.129 4.468 4.340 -0.001 0.000 0.389 3195 Q C -1.173 175.036 176.000 0.348 0.000 0.888 3195 Q CA -0.185 55.772 55.803 0.256 0.000 1.106 3195 Q CB 0.818 29.625 28.738 0.115 0.000 1.368 3195 Q HN 0.642 nan 8.270 nan 0.000 0.403 3196 D N 0.000 120.537 120.400 0.228 0.000 6.856 3196 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 3196 D CA 0.000 54.086 54.000 0.144 0.000 0.868 3196 D CB 0.000 40.853 40.800 0.089 0.000 0.688 3196 D HN 0.000 nan 8.370 nan 0.000 0.683