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 1qlr_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQWGAG LLKPSETLSL TcAVYGGSFS DYYWSWIRQP PGKGLEWIGE DATA SEQUENCE INHSGSTNYN PSLKSRVTIS VDTSKNQFSL KLSSVTAADT AVYYcARPPH DATA SEQUENCE DTSGHYWNYW GQGTLVTVSS GSASAPTLFP LVSCXXXXXX XXXVAVGcLA DATA SEQUENCE QDFLPDSITF SWKYKNNSDI SSTRGFPSVL RGGKYAATSQ VLLPXXXXXX DATA SEQUENCE XTDEHVVcKV QHPNGNKEKN VPLPV 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.503 176.600 -0.161 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 1 E CB 0.000 29.746 29.700 0.077 0.000 0.812 2 V N 2.612 122.306 119.914 -0.367 0.000 2.604 2 V HA 0.573 4.693 4.120 0.000 0.000 0.305 2 V C -0.983 175.051 176.094 -0.100 0.000 1.043 2 V CA -0.816 61.263 62.300 -0.369 0.000 0.888 2 V CB 1.898 33.220 31.823 -0.835 0.000 0.995 2 V HN 0.070 nan 8.190 nan 0.000 0.429 3 Q N 4.360 124.190 119.800 0.050 0.000 2.337 3 Q HA 0.639 4.979 4.340 0.000 0.000 0.266 3 Q C -1.234 174.878 176.000 0.187 0.000 1.023 3 Q CA -0.452 55.435 55.803 0.139 0.000 0.829 3 Q CB 2.967 31.803 28.738 0.163 0.000 1.306 3 Q HN 0.605 nan 8.270 nan 0.000 0.449 4 L N 2.546 123.881 121.223 0.187 0.000 2.316 4 L HA 0.401 4.741 4.340 0.000 0.000 0.280 4 L C -0.076 176.900 176.870 0.176 0.000 1.006 4 L CA -0.448 54.491 54.840 0.165 0.000 0.836 4 L CB 1.478 43.639 42.059 0.169 0.000 1.221 4 L HN 0.379 nan 8.230 nan 0.000 0.418 5 Q N 3.602 123.526 119.800 0.205 0.000 2.241 5 Q HA 0.450 4.790 4.340 0.000 0.000 0.254 5 Q C -1.034 175.093 176.000 0.211 0.000 0.917 5 Q CA -0.626 55.330 55.803 0.255 0.000 0.919 5 Q CB 2.381 31.356 28.738 0.394 0.000 1.237 5 Q HN 0.517 nan 8.270 nan 0.000 0.434 6 Q N 2.102 122.036 119.800 0.222 0.000 2.365 6 Q HA 0.645 4.985 4.340 0.000 0.000 0.269 6 Q C -1.202 174.982 176.000 0.306 0.000 1.061 6 Q CA -0.768 55.118 55.803 0.139 0.000 0.816 6 Q CB 1.900 30.705 28.738 0.112 0.000 1.325 6 Q HN 0.645 nan 8.270 nan 0.000 0.446 7 W N -0.146 121.172 121.300 0.030 0.000 3.062 7 W HA 0.857 5.517 4.660 0.000 0.000 0.336 7 W C -0.802 175.705 176.519 -0.020 0.000 1.224 7 W CA -0.859 56.488 57.345 0.004 0.000 1.159 7 W CB 1.105 30.562 29.460 -0.005 0.000 1.454 7 W HN 0.902 nan 8.180 nan 0.000 0.569 8 G N 0.026 108.932 108.800 0.177 0.000 2.368 8 G HA2 0.544 4.504 3.960 0.000 0.000 0.303 8 G HA3 0.544 4.504 3.960 0.000 0.000 0.303 8 G C -1.139 173.773 174.900 0.020 0.000 1.590 8 G CA -0.495 44.624 45.100 0.031 0.000 0.938 8 G HN 1.426 nan 8.290 nan 0.000 0.675 9 A N -0.321 122.494 122.820 -0.009 0.000 2.567 9 A HA 0.532 4.852 4.320 0.000 0.000 0.240 9 A C 1.571 179.128 177.584 -0.045 0.000 1.053 9 A CA 1.393 53.417 52.037 -0.021 0.000 0.755 9 A CB 0.417 19.398 19.000 -0.032 0.000 0.978 9 A HN 2.224 nan 8.150 nan 0.000 0.507 10 G N 0.939 109.726 108.800 -0.023 0.000 3.126 10 G HA2 0.397 4.357 3.960 0.000 0.000 0.224 10 G HA3 0.397 4.357 3.960 0.000 0.000 0.224 10 G C -0.075 174.822 174.900 -0.005 0.000 1.142 10 G CA 0.300 45.389 45.100 -0.019 0.000 0.759 10 G HN 0.722 nan 8.290 nan 0.000 0.550 11 L N 1.157 122.378 121.223 -0.003 0.000 2.406 11 L HA 0.710 5.050 4.340 0.000 0.000 0.272 11 L C -1.079 175.792 176.870 0.000 0.000 0.980 11 L CA -0.900 53.949 54.840 0.015 0.000 0.831 11 L CB 1.451 43.529 42.059 0.032 0.000 1.253 11 L HN -0.084 nan 8.230 nan 0.000 0.406 12 L N 3.152 124.373 121.223 -0.002 0.000 2.277 12 L HA 0.650 4.990 4.340 0.000 0.000 0.254 12 L C -0.592 176.276 176.870 -0.004 0.000 1.044 12 L CA -1.125 53.706 54.840 -0.015 0.000 0.842 12 L CB 2.206 44.243 42.059 -0.037 0.000 1.422 12 L HN 0.446 nan 8.230 nan 0.000 0.422 13 K N 0.355 120.749 120.400 -0.011 0.000 2.259 13 K HA 0.455 4.775 4.320 0.000 0.000 0.249 13 K C -2.574 174.019 176.600 -0.013 0.000 0.942 13 K CA -1.758 54.525 56.287 -0.007 0.000 0.816 13 K CB 1.963 34.459 32.500 -0.007 0.000 1.155 13 K HN 0.167 nan 8.250 nan 0.000 0.428 14 P HA -0.164 nan 4.420 nan 0.000 0.257 14 P C -0.166 177.125 177.300 -0.016 0.000 1.162 14 P CA 1.101 64.195 63.100 -0.011 0.000 0.762 14 P CB 0.318 32.012 31.700 -0.009 0.000 0.753 15 S N 0.610 116.298 115.700 -0.020 0.000 2.931 15 S HA -0.200 4.270 4.470 0.000 0.000 0.271 15 S C 0.287 174.869 174.600 -0.030 0.000 1.309 15 S CA 0.821 59.007 58.200 -0.024 0.000 1.181 15 S CB -2.333 60.855 63.200 -0.020 0.000 1.435 15 S HN 0.530 nan 8.310 nan 0.000 0.670 16 E N 1.328 121.508 120.200 -0.033 0.000 2.620 16 E HA 0.495 4.845 4.350 0.000 0.000 0.255 16 E C 0.562 177.129 176.600 -0.056 0.000 1.346 16 E CA 0.066 56.442 56.400 -0.040 0.000 1.013 16 E CB 0.375 30.052 29.700 -0.038 0.000 1.131 16 E HN 0.558 nan 8.360 nan 0.000 0.608 17 T N -0.525 113.989 114.554 -0.067 0.000 2.807 17 T HA 0.413 4.763 4.350 0.000 0.000 0.279 17 T C -0.681 173.948 174.700 -0.119 0.000 0.993 17 T CA -1.075 60.971 62.100 -0.090 0.000 0.970 17 T CB 0.771 69.587 68.868 -0.086 0.000 0.950 17 T HN 0.279 nan 8.240 nan 0.000 0.441 18 L N 3.212 124.339 121.223 -0.160 0.000 2.326 18 L HA 0.780 5.120 4.340 0.000 0.000 0.278 18 L C -0.148 176.568 176.870 -0.256 0.000 1.092 18 L CA 0.159 54.866 54.840 -0.222 0.000 0.810 18 L CB 1.289 43.174 42.059 -0.289 0.000 1.153 18 L HN 0.802 nan 8.230 nan 0.000 0.439 19 S N 5.712 121.259 115.700 -0.255 0.000 2.647 19 S HA 0.768 5.238 4.470 0.000 0.000 0.300 19 S C -1.107 173.299 174.600 -0.324 0.000 1.129 19 S CA -0.684 57.354 58.200 -0.271 0.000 1.029 19 S CB 0.372 63.468 63.200 -0.173 0.000 1.007 19 S HN 0.733 nan 8.310 nan 0.000 0.484 20 L N 3.221 124.175 121.223 -0.447 0.000 2.354 20 L HA 0.705 5.045 4.340 0.000 0.000 0.264 20 L C -0.372 176.213 176.870 -0.475 0.000 1.008 20 L CA -0.712 53.846 54.840 -0.469 0.000 0.819 20 L CB 2.739 44.441 42.059 -0.595 0.000 1.339 20 L HN 0.581 nan 8.230 nan 0.000 0.420 21 T N 0.093 114.308 114.554 -0.565 0.000 2.906 21 T HA 0.433 4.783 4.350 0.000 0.000 0.295 21 T C -1.561 172.669 174.700 -0.784 0.000 1.061 21 T CA -0.425 61.239 62.100 -0.728 0.000 1.000 21 T CB 2.109 70.282 68.868 -1.158 0.000 1.103 21 T HN 0.647 nan 8.240 nan 0.000 0.486 22 c N 2.584 120.725 118.600 -0.766 0.000 2.551 22 c HA 0.862 5.432 4.570 0.000 0.000 0.332 22 c C -0.474 173.255 174.090 -0.602 0.000 1.139 22 c CA -0.306 55.605 56.329 -0.697 0.000 1.328 22 c CB -0.726 41.185 42.510 -0.999 0.000 1.903 22 c HN 1.091 nan 8.230 nan 0.000 0.459 23 A N 4.897 127.557 122.820 -0.267 0.000 2.324 23 A HA 0.806 5.126 4.320 0.000 0.000 0.330 23 A C -0.865 176.598 177.584 -0.202 0.000 1.165 23 A CA -0.392 51.544 52.037 -0.168 0.000 0.813 23 A CB 1.183 20.284 19.000 0.168 0.000 1.197 23 A HN 1.031 nan 8.150 nan 0.000 0.484 24 V N 2.679 122.375 119.914 -0.363 0.000 2.370 24 V HA 0.322 4.442 4.120 0.000 0.000 0.283 24 V C -1.301 174.514 176.094 -0.466 0.000 1.023 24 V CA -0.204 61.935 62.300 -0.268 0.000 0.857 24 V CB 0.415 32.138 31.823 -0.168 0.000 0.985 24 V HN 0.727 nan 8.190 nan 0.000 0.443 25 Y N 3.591 123.909 120.300 0.031 0.000 2.356 25 Y HA 0.741 5.291 4.550 0.000 0.000 0.334 25 Y C 0.944 176.855 175.900 0.018 0.000 0.958 25 Y CA 0.354 58.468 58.100 0.024 0.000 1.196 25 Y CB 1.885 40.357 38.460 0.019 0.000 1.137 25 Y HN 0.801 nan 8.280 nan 0.000 0.485 26 G N 1.230 110.099 108.800 0.114 0.000 4.278 26 G HA2 0.137 4.097 3.960 0.000 0.000 0.160 26 G HA3 0.137 4.097 3.960 0.000 0.000 0.160 26 G C 0.425 175.353 174.900 0.046 0.000 2.002 26 G CA 0.166 45.302 45.100 0.060 0.000 1.013 26 G HN 0.955 nan 8.290 nan 0.000 0.315 27 G N 0.169 109.009 108.800 0.067 0.000 3.364 27 G HA2 0.538 4.498 3.960 0.000 0.000 0.191 27 G HA3 0.538 4.498 3.960 0.000 0.000 0.191 27 G C 0.047 175.040 174.900 0.155 0.000 1.352 27 G CA 1.122 46.275 45.100 0.088 0.000 0.758 27 G HN 1.154 nan 8.290 nan 0.000 0.730 28 S N -0.934 114.898 115.700 0.221 0.000 2.610 28 S HA 0.412 4.882 4.470 0.000 0.000 0.273 28 S C 0.189 175.030 174.600 0.402 0.000 1.274 28 S CA -0.520 57.825 58.200 0.241 0.000 1.023 28 S CB 0.919 64.215 63.200 0.160 0.000 0.962 28 S HN 0.427 nan 8.310 nan 0.000 0.523 29 F N 2.973 123.036 119.950 0.189 0.000 2.721 29 F HA 0.326 4.854 4.527 0.000 0.000 0.301 29 F C 2.012 177.997 175.800 0.308 0.000 1.096 29 F CA 0.230 58.413 58.000 0.304 0.000 1.308 29 F CB -0.107 38.944 39.000 0.085 0.000 1.086 29 F HN 0.580 nan 8.300 nan 0.000 0.587 30 S N -0.075 115.658 115.700 0.055 0.000 2.368 30 S HA -0.129 4.341 4.470 0.000 0.000 0.224 30 S C 1.505 175.810 174.600 -0.492 0.000 1.029 30 S CA 1.715 59.718 58.200 -0.327 0.000 0.988 30 S CB -0.150 62.855 63.200 -0.326 0.000 0.838 30 S HN 0.492 nan 8.310 nan 0.000 0.462 31 D N -1.137 118.921 120.400 -0.570 0.000 2.479 31 D HA 0.130 4.770 4.640 0.000 0.000 0.216 31 D C -0.556 175.463 176.300 -0.467 0.000 1.110 31 D CA -0.058 53.669 54.000 -0.455 0.000 0.841 31 D CB 0.381 40.945 40.800 -0.393 0.000 1.040 31 D HN 0.305 nan 8.370 nan 0.000 0.505 32 Y N 0.564 120.619 120.300 -0.408 0.000 2.757 32 Y HA -0.076 4.474 4.550 0.000 0.000 0.344 32 Y C 0.283 175.774 175.900 -0.682 0.000 1.263 32 Y CA 0.343 58.089 58.100 -0.589 0.000 1.493 32 Y CB 0.034 37.929 38.460 -0.942 0.000 1.342 32 Y HN -0.070 nan 8.280 nan 0.000 0.627 33 Y N 1.195 121.281 120.300 -0.356 0.000 2.404 33 Y HA 0.182 4.732 4.550 0.000 0.000 0.344 33 Y C -0.723 174.945 175.900 -0.387 0.000 0.970 33 Y CA -0.906 57.033 58.100 -0.267 0.000 1.180 33 Y CB 0.161 38.492 38.460 -0.215 0.000 1.138 33 Y HN 0.525 nan 8.280 nan 0.000 0.510 34 W N 2.244 123.383 121.300 -0.269 0.000 2.272 34 W HA 0.503 5.163 4.660 0.000 0.000 0.318 34 W C 0.233 176.549 176.519 -0.339 0.000 1.255 34 W CA -0.115 56.920 57.345 -0.517 0.000 1.200 34 W CB 1.087 29.747 29.460 -1.334 0.000 1.170 34 W HN 0.302 nan 8.180 nan 0.000 0.549 35 S N 1.335 116.987 115.700 -0.079 0.000 2.664 35 S HA 0.566 5.036 4.470 0.000 0.000 0.304 35 S C -1.555 172.911 174.600 -0.223 0.000 1.099 35 S CA -0.675 57.504 58.200 -0.036 0.000 1.003 35 S CB 0.925 64.044 63.200 -0.135 0.000 1.092 35 S HN 0.387 nan 8.310 nan 0.000 0.525 36 W N 1.438 122.753 121.300 0.026 0.000 2.632 36 W HA 0.716 5.376 4.660 0.000 0.000 0.328 36 W C -0.556 175.905 176.519 -0.097 0.000 1.044 36 W CA -0.345 57.014 57.345 0.023 0.000 1.225 36 W CB 0.825 30.329 29.460 0.074 0.000 1.396 36 W HN 0.374 nan 8.180 nan 0.000 0.499 37 I N 2.899 123.595 120.570 0.209 0.000 3.042 37 I HA 0.616 4.786 4.170 0.000 0.000 0.310 37 I C -0.219 176.025 176.117 0.213 0.000 1.117 37 I CA -1.352 60.043 61.300 0.157 0.000 1.003 37 I CB 2.307 40.352 38.000 0.076 0.000 1.228 37 I HN 0.433 nan 8.210 nan 0.000 0.443 38 R N 2.349 122.916 120.500 0.111 0.000 2.752 38 R HA 0.671 5.011 4.340 0.000 0.000 0.271 38 R C -1.753 174.552 176.300 0.007 0.000 1.026 38 R CA -0.940 55.108 56.100 -0.088 0.000 0.901 38 R CB 1.957 31.885 30.300 -0.620 0.000 1.243 38 R HN 0.610 nan 8.270 nan 0.000 0.463 39 Q N 1.508 121.285 119.800 -0.038 0.000 2.374 39 Q HA 0.400 4.740 4.340 0.000 0.000 0.250 39 Q C -2.689 173.310 176.000 -0.002 0.000 0.918 39 Q CA -1.939 53.889 55.803 0.042 0.000 0.778 39 Q CB 2.743 31.581 28.738 0.167 0.000 1.328 39 Q HN 0.440 nan 8.270 nan 0.000 0.445 40 P HA 0.155 nan 4.420 nan 0.000 0.271 40 P C -2.578 174.751 177.300 0.047 0.000 1.216 40 P CA -0.972 62.142 63.100 0.023 0.000 0.776 40 P CB 0.169 31.888 31.700 0.032 0.000 0.881 41 P HA 0.062 nan 4.420 nan 0.000 0.268 41 P C 1.109 178.448 177.300 0.066 0.000 1.204 41 P CA 0.915 64.055 63.100 0.067 0.000 0.768 41 P CB 0.202 31.950 31.700 0.080 0.000 0.842 42 G N 1.562 110.400 108.800 0.063 0.000 2.396 42 G HA2 -0.244 3.716 3.960 0.000 0.000 0.242 42 G HA3 -0.244 3.716 3.960 0.000 0.000 0.242 42 G C 0.350 175.281 174.900 0.053 0.000 1.069 42 G CA 0.309 45.443 45.100 0.057 0.000 0.633 42 G HN 0.541 nan 8.290 nan 0.000 0.517 43 K N 1.151 121.583 120.400 0.053 0.000 2.419 43 K HA 0.685 5.005 4.320 0.000 0.000 0.246 43 K C 1.092 177.727 176.600 0.058 0.000 1.037 43 K CA -0.006 56.313 56.287 0.052 0.000 0.982 43 K CB -0.174 32.356 32.500 0.051 0.000 1.283 43 K HN 0.464 nan 8.250 nan 0.000 0.500 44 G N -0.152 108.686 108.800 0.063 0.000 2.525 44 G HA2 0.480 4.440 3.960 0.000 0.000 0.287 44 G HA3 0.480 4.440 3.960 0.000 0.000 0.287 44 G C -0.505 174.451 174.900 0.094 0.000 1.350 44 G CA -0.705 44.439 45.100 0.074 0.000 1.039 44 G HN 0.247 nan 8.290 nan 0.000 0.513 45 L N -0.196 121.099 121.223 0.120 0.000 2.375 45 L HA 0.471 4.811 4.340 0.000 0.000 0.271 45 L C 0.381 177.357 176.870 0.177 0.000 1.107 45 L CA -0.218 54.719 54.840 0.162 0.000 0.806 45 L CB 1.418 43.600 42.059 0.205 0.000 1.146 45 L HN 0.652 nan 8.230 nan 0.000 0.447 46 E N 1.887 122.199 120.200 0.186 0.000 2.278 46 E HA 0.132 4.482 4.350 0.000 0.000 0.272 46 E C -1.791 174.968 176.600 0.264 0.000 0.890 46 E CA -0.795 55.730 56.400 0.209 0.000 0.770 46 E CB 1.148 30.930 29.700 0.137 0.000 1.212 46 E HN 0.510 nan 8.360 nan 0.000 0.415 47 W N 6.665 128.049 121.300 0.140 0.000 2.266 47 W HA 0.288 4.948 4.660 0.000 0.000 0.317 47 W C -0.165 176.450 176.519 0.160 0.000 1.310 47 W CA -0.149 57.282 57.345 0.142 0.000 1.207 47 W CB 0.587 30.177 29.460 0.218 0.000 1.199 47 W HN 0.692 nan 8.180 nan 0.000 0.544 48 I N 4.554 124.876 120.570 -0.414 0.000 2.810 48 I HA 0.380 4.551 4.170 0.000 0.000 0.262 48 I C 1.380 177.023 176.117 -0.791 0.000 1.131 48 I CA 0.799 61.861 61.300 -0.398 0.000 1.453 48 I CB -0.341 37.599 38.000 -0.100 0.000 1.161 48 I HN 0.575 nan 8.210 nan 0.000 0.444 49 G N 0.785 108.885 108.800 -1.168 0.000 2.316 49 G HA2 0.373 4.333 3.960 0.000 0.000 0.296 49 G HA3 0.373 4.333 3.960 0.000 0.000 0.296 49 G C -1.835 172.988 174.900 -0.127 0.000 1.399 49 G CA -0.616 44.030 45.100 -0.757 0.000 0.833 49 G HN 0.175 nan 8.290 nan 0.000 0.565 50 E N -1.252 119.048 120.200 0.167 0.000 2.449 50 E HA 0.826 5.176 4.350 0.000 0.000 0.278 50 E C -1.481 175.280 176.600 0.268 0.000 0.992 50 E CA -1.083 55.510 56.400 0.321 0.000 0.807 50 E CB 2.866 32.887 29.700 0.536 0.000 1.350 50 E HN 0.913 nan 8.360 nan 0.000 0.462 51 I N 0.559 121.291 120.570 0.269 0.000 2.984 51 I HA 0.338 4.508 4.170 0.000 0.000 0.303 51 I C -1.758 174.370 176.117 0.018 0.000 1.381 51 I CA -0.712 60.702 61.300 0.190 0.000 0.988 51 I CB 2.259 40.344 38.000 0.141 0.000 1.307 51 I HN 0.887 nan 8.210 nan 0.000 0.460 52 N N 3.133 121.744 118.700 -0.148 0.000 2.619 52 N HA 0.313 5.053 4.740 0.000 0.000 0.294 52 N C 0.446 175.930 175.510 -0.044 0.000 1.279 52 N CA -0.654 52.237 53.050 -0.264 0.000 0.867 52 N CB 0.705 38.832 38.487 -0.600 0.000 1.329 52 N HN 0.717 nan 8.380 nan 0.000 0.557 53 H N -0.773 118.221 119.070 -0.126 0.000 2.489 53 H HA -0.074 4.482 4.556 0.000 0.000 0.293 53 H C 1.091 176.448 175.328 0.047 0.000 1.066 53 H CA 1.707 57.777 56.048 0.036 0.000 1.305 53 H CB -0.420 29.403 29.762 0.102 0.000 1.386 53 H HN 0.590 nan 8.280 nan 0.000 0.551 54 S N -1.000 114.372 115.700 -0.548 0.000 2.597 54 S HA 0.342 4.812 4.470 0.000 0.000 0.224 54 S C 1.619 176.130 174.600 -0.150 0.000 0.955 54 S CA 0.272 58.225 58.200 -0.410 0.000 0.933 54 S CB -0.379 62.518 63.200 -0.505 0.000 0.788 54 S HN 0.820 nan 8.310 nan 0.000 0.488 55 G N 1.306 110.066 108.800 -0.066 0.000 2.217 55 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 55 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 55 G C 0.211 175.123 174.900 0.020 0.000 0.990 55 G CA 0.076 45.177 45.100 0.002 0.000 0.627 55 G HN 1.348 nan 8.290 nan 0.000 0.522 56 S N 0.638 116.349 115.700 0.018 0.000 2.565 56 S HA 0.653 5.123 4.470 0.000 0.000 0.276 56 S C 0.265 174.939 174.600 0.124 0.000 1.326 56 S CA 0.704 58.948 58.200 0.074 0.000 1.045 56 S CB 1.837 65.103 63.200 0.111 0.000 0.918 56 S HN 1.597 nan 8.310 nan 0.000 0.505 57 T N -0.628 113.949 114.554 0.039 0.000 2.907 57 T HA 0.635 4.985 4.350 0.000 0.000 0.290 57 T C -1.237 173.356 174.700 -0.178 0.000 1.066 57 T CA -1.126 60.932 62.100 -0.070 0.000 1.012 57 T CB 1.268 69.944 68.868 -0.321 0.000 1.184 57 T HN 0.637 nan 8.240 nan 0.000 0.522 58 N N 0.680 119.246 118.700 -0.222 0.000 2.371 58 N HA 0.408 5.148 4.740 0.000 0.000 0.291 58 N C -1.827 173.571 175.510 -0.186 0.000 1.053 58 N CA -0.457 52.524 53.050 -0.116 0.000 0.870 58 N CB 1.897 40.460 38.487 0.127 0.000 1.503 58 N HN 0.601 nan 8.380 nan 0.000 0.485 59 Y N -0.093 120.280 120.300 0.122 0.000 2.509 59 Y HA 0.312 4.862 4.550 0.000 0.000 0.341 59 Y C 0.883 176.812 175.900 0.048 0.000 1.038 59 Y CA -1.081 57.003 58.100 -0.027 0.000 1.089 59 Y CB 0.913 39.359 38.460 -0.022 0.000 1.241 59 Y HN 0.400 nan 8.280 nan 0.000 0.468 60 N N 4.066 122.814 118.700 0.079 0.000 2.454 60 N HA 0.016 4.756 4.740 0.000 0.000 0.260 60 N C -1.738 173.879 175.510 0.178 0.000 1.218 60 N CA -1.191 51.993 53.050 0.223 0.000 0.904 60 N CB 1.046 39.605 38.487 0.120 0.000 1.065 60 N HN 0.364 nan 8.380 nan 0.000 0.462 61 P HA -0.073 nan 4.420 nan 0.000 0.223 61 P C 0.690 178.039 177.300 0.082 0.000 1.151 61 P CA 0.844 64.018 63.100 0.124 0.000 0.787 61 P CB 0.030 31.801 31.700 0.118 0.000 0.788 62 S N -1.575 114.174 115.700 0.082 0.000 2.660 62 S HA 0.127 4.597 4.470 0.000 0.000 0.223 62 S C 1.394 176.010 174.600 0.027 0.000 0.963 62 S CA 0.165 58.397 58.200 0.054 0.000 0.932 62 S CB -0.915 62.325 63.200 0.065 0.000 0.775 62 S HN 0.133 nan 8.310 nan 0.000 0.531 63 L N -0.681 120.544 121.223 0.005 0.000 3.467 63 L HA 0.346 4.686 4.340 0.000 0.000 0.315 63 L C 2.036 178.846 176.870 -0.100 0.000 1.184 63 L CA -0.109 54.707 54.840 -0.041 0.000 1.124 63 L CB 0.020 42.049 42.059 -0.050 0.000 1.585 63 L HN 0.141 nan 8.230 nan 0.000 0.617 64 K N 1.198 121.554 120.400 -0.073 0.000 2.107 64 K HA -0.260 4.060 4.320 0.000 0.000 0.211 64 K C 2.036 178.549 176.600 -0.146 0.000 1.049 64 K CA 2.292 58.505 56.287 -0.123 0.000 0.927 64 K CB 0.044 32.559 32.500 0.026 0.000 0.714 64 K HN 0.431 nan 8.250 nan 0.000 0.452 65 S N 0.472 116.124 115.700 -0.080 0.000 2.368 65 S HA -0.128 4.342 4.470 0.000 0.000 0.225 65 S C 1.710 176.246 174.600 -0.107 0.000 1.030 65 S CA 0.938 59.093 58.200 -0.074 0.000 0.999 65 S CB -0.318 62.859 63.200 -0.039 0.000 0.844 65 S HN 0.387 nan 8.310 nan 0.000 0.459 66 R N 0.401 120.833 120.500 -0.114 0.000 2.320 66 R HA 0.412 4.752 4.340 0.000 0.000 0.211 66 R C -0.562 175.637 176.300 -0.169 0.000 0.931 66 R CA -0.030 55.999 56.100 -0.118 0.000 1.071 66 R CB 0.152 30.400 30.300 -0.087 0.000 1.025 66 R HN 0.232 nan 8.270 nan 0.000 0.495 67 V N 0.457 120.213 119.914 -0.264 0.000 2.628 67 V HA 0.367 4.487 4.120 0.000 0.000 0.306 67 V C -0.392 175.472 176.094 -0.383 0.000 1.045 67 V CA -0.475 61.627 62.300 -0.330 0.000 0.905 67 V CB 2.334 33.910 31.823 -0.411 0.000 0.997 67 V HN 0.067 nan 8.190 nan 0.000 0.436 68 T N 5.841 120.261 114.554 -0.225 0.000 2.928 68 T HA 0.636 4.986 4.350 0.000 0.000 0.296 68 T C -0.685 174.037 174.700 0.037 0.000 1.000 68 T CA -0.222 61.828 62.100 -0.083 0.000 0.989 68 T CB 1.310 70.155 68.868 -0.038 0.000 1.005 68 T HN 0.356 nan 8.240 nan 0.000 0.442 69 I N 2.825 123.538 120.570 0.239 0.000 2.530 69 I HA 0.696 4.867 4.170 0.000 0.000 0.297 69 I C 0.148 176.409 176.117 0.241 0.000 1.011 69 I CA -0.535 60.927 61.300 0.270 0.000 1.107 69 I CB 1.995 40.248 38.000 0.421 0.000 1.285 69 I HN 0.796 nan 8.210 nan 0.000 0.436 70 S N 4.791 120.635 115.700 0.239 0.000 2.596 70 S HA 0.836 5.306 4.470 0.000 0.000 0.270 70 S C -1.049 173.692 174.600 0.234 0.000 1.155 70 S CA -0.722 57.595 58.200 0.195 0.000 0.827 70 S CB 1.981 65.254 63.200 0.122 0.000 1.130 70 S HN 0.512 nan 8.310 nan 0.000 0.467 71 V N -0.891 119.138 119.914 0.193 0.000 2.876 71 V HA 0.771 4.891 4.120 0.000 0.000 0.312 71 V C -1.435 174.742 176.094 0.137 0.000 1.085 71 V CA -0.626 61.808 62.300 0.224 0.000 0.945 71 V CB 1.879 33.866 31.823 0.273 0.000 1.017 71 V HN 0.974 nan 8.190 nan 0.000 0.428 72 D N 2.717 123.172 120.400 0.092 0.000 2.462 72 D HA 0.274 4.914 4.640 0.000 0.000 0.249 72 D C 1.338 177.574 176.300 -0.106 0.000 1.117 72 D CA 0.417 54.417 54.000 0.001 0.000 0.900 72 D CB 1.785 42.572 40.800 -0.021 0.000 1.039 72 D HN 0.930 nan 8.370 nan 0.000 0.516 73 T N -0.548 113.984 114.554 -0.037 0.000 2.962 73 T HA -0.143 4.207 4.350 0.000 0.000 0.270 73 T C 1.819 176.418 174.700 -0.168 0.000 1.088 73 T CA 1.185 63.220 62.100 -0.108 0.000 1.127 73 T CB 0.103 69.034 68.868 0.105 0.000 0.883 73 T HN 0.134 nan 8.240 nan 0.000 0.493 74 S N 1.315 116.953 115.700 -0.103 0.000 2.382 74 S HA -0.047 4.423 4.470 0.000 0.000 0.228 74 S C 1.829 176.356 174.600 -0.122 0.000 1.027 74 S CA 1.094 59.244 58.200 -0.084 0.000 0.991 74 S CB -0.224 62.949 63.200 -0.045 0.000 0.823 74 S HN 0.702 nan 8.310 nan 0.000 0.469 75 K N 0.167 120.465 120.400 -0.170 0.000 2.373 75 K HA 0.291 4.611 4.320 0.000 0.000 0.200 75 K C -0.093 176.305 176.600 -0.336 0.000 1.054 75 K CA -0.016 56.163 56.287 -0.179 0.000 1.065 75 K CB 0.216 32.654 32.500 -0.102 0.000 0.886 75 K HN 0.375 nan 8.250 nan 0.000 0.546 76 N N 2.376 120.726 118.700 -0.582 0.000 2.780 76 N HA -0.176 4.564 4.740 0.000 0.000 0.247 76 N C -1.256 173.815 175.510 -0.732 0.000 1.076 76 N CA 0.273 52.669 53.050 -1.091 0.000 0.688 76 N CB -0.563 37.474 38.487 -0.749 0.000 0.957 76 N HN 0.315 nan 8.380 nan 0.000 0.551 77 Q N 0.046 119.581 119.800 -0.442 0.000 2.451 77 Q HA 0.768 5.108 4.340 0.000 0.000 0.281 77 Q C -0.848 175.187 176.000 0.059 0.000 1.099 77 Q CA -0.852 54.837 55.803 -0.190 0.000 0.806 77 Q CB 1.820 30.463 28.738 -0.159 0.000 1.419 77 Q HN 0.264 nan 8.270 nan 0.000 0.427 78 F N -1.483 118.407 119.950 -0.099 0.000 2.664 78 F HA 0.874 5.401 4.527 0.000 0.000 0.317 78 F C -0.767 175.121 175.800 0.146 0.000 1.108 78 F CA -0.932 57.093 58.000 0.042 0.000 0.957 78 F CB 1.574 40.613 39.000 0.066 0.000 1.365 78 F HN 0.605 nan 8.300 nan 0.000 0.475 79 S N 0.964 116.869 115.700 0.342 0.000 2.615 79 S HA 0.782 5.252 4.470 0.000 0.000 0.269 79 S C -2.140 172.477 174.600 0.029 0.000 1.161 79 S CA -0.821 57.467 58.200 0.146 0.000 0.817 79 S CB 1.835 64.985 63.200 -0.083 0.000 1.131 79 S HN 1.273 nan 8.310 nan 0.000 0.467 80 L N 0.438 121.382 121.223 -0.465 0.000 2.362 80 L HA 0.833 5.173 4.340 0.000 0.000 0.271 80 L C -1.099 175.500 176.870 -0.452 0.000 1.002 80 L CA -0.301 54.148 54.840 -0.651 0.000 0.818 80 L CB 1.734 42.870 42.059 -1.539 0.000 1.298 80 L HN 0.883 nan 8.230 nan 0.000 0.420 81 K N 4.202 124.417 120.400 -0.308 0.000 2.507 81 K HA 0.652 4.972 4.320 0.000 0.000 0.252 81 K C -1.868 174.599 176.600 -0.221 0.000 0.943 81 K CA -0.471 55.673 56.287 -0.239 0.000 0.808 81 K CB 1.755 34.162 32.500 -0.154 0.000 1.142 81 K HN 0.554 nan 8.250 nan 0.000 0.426 82 L N 3.271 124.365 121.223 -0.215 0.000 2.415 82 L HA 0.432 4.772 4.340 0.000 0.000 0.268 82 L C -0.714 176.076 176.870 -0.132 0.000 0.984 82 L CA -0.086 54.651 54.840 -0.171 0.000 0.853 82 L CB 1.502 43.458 42.059 -0.172 0.000 1.215 82 L HN 0.684 nan 8.230 nan 0.000 0.419 83 S N 2.098 117.732 115.700 -0.109 0.000 2.672 83 S HA 0.659 5.129 4.470 0.000 0.000 0.276 83 S C 0.279 174.840 174.600 -0.065 0.000 1.207 83 S CA 0.016 58.165 58.200 -0.084 0.000 1.002 83 S CB 1.213 64.368 63.200 -0.076 0.000 0.998 83 S HN 0.864 nan 8.310 nan 0.000 0.542 84 S N -0.421 115.247 115.700 -0.053 0.000 3.572 84 S HA -0.113 4.357 4.470 0.000 0.000 0.394 84 S C 0.357 174.936 174.600 -0.035 0.000 0.923 84 S CA 0.375 58.552 58.200 -0.039 0.000 1.291 84 S CB -2.879 60.301 63.200 -0.033 0.000 0.914 84 S HN 1.744 nan 8.310 nan 0.000 0.545 85 V N -0.585 119.307 119.914 -0.038 0.000 3.376 85 V HA 0.831 4.951 4.120 0.000 0.000 0.303 85 V C 0.766 176.853 176.094 -0.012 0.000 1.100 85 V CA 0.312 62.597 62.300 -0.025 0.000 1.126 85 V CB 1.311 33.116 31.823 -0.031 0.000 1.085 85 V HN 0.991 nan 8.190 nan 0.000 0.480 86 T N -2.019 112.535 114.554 0.001 0.000 2.778 86 T HA 0.727 5.077 4.350 0.000 0.000 0.293 86 T C 0.761 175.469 174.700 0.015 0.000 1.144 86 T CA -0.260 61.842 62.100 0.004 0.000 1.010 86 T CB 1.337 70.207 68.868 0.004 0.000 1.325 86 T HN 1.461 nan 8.240 nan 0.000 0.515 87 A N -0.019 122.809 122.820 0.014 0.000 2.178 87 A HA 0.379 4.699 4.320 0.000 0.000 0.218 87 A C 2.275 179.880 177.584 0.035 0.000 1.157 87 A CA 1.506 53.556 52.037 0.022 0.000 0.689 87 A CB -1.334 17.672 19.000 0.010 0.000 0.787 87 A HN 1.323 nan 8.150 nan 0.000 0.465 88 A N -0.543 122.296 122.820 0.032 0.000 2.206 88 A HA 0.014 4.334 4.320 0.000 0.000 0.211 88 A C 1.249 178.866 177.584 0.055 0.000 1.158 88 A CA 1.093 53.154 52.037 0.039 0.000 0.761 88 A CB -0.183 18.834 19.000 0.030 0.000 0.801 88 A HN 0.409 nan 8.150 nan 0.000 0.473 89 D N 0.023 120.464 120.400 0.068 0.000 2.340 89 D HA 0.019 4.659 4.640 0.000 0.000 0.220 89 D C 0.096 176.498 176.300 0.170 0.000 1.039 89 D CA 0.456 54.525 54.000 0.116 0.000 0.866 89 D CB -0.102 40.758 40.800 0.101 0.000 0.913 89 D HN 0.211 nan 8.370 nan 0.000 0.523 90 T N 1.395 116.024 114.554 0.125 0.000 2.928 90 T HA 0.427 4.777 4.350 0.000 0.000 0.305 90 T C 0.306 175.089 174.700 0.138 0.000 1.035 90 T CA 0.077 62.265 62.100 0.146 0.000 1.145 90 T CB 1.091 70.029 68.868 0.116 0.000 0.963 90 T HN 0.197 nan 8.240 nan 0.000 0.545 91 A N 2.485 125.407 122.820 0.169 0.000 2.481 91 A HA 0.523 4.843 4.320 0.000 0.000 0.295 91 A C -1.208 176.401 177.584 0.043 0.000 0.986 91 A CA -0.870 51.185 52.037 0.031 0.000 0.617 91 A CB 0.561 19.443 19.000 -0.196 0.000 1.364 91 A HN 0.591 nan 8.150 nan 0.000 0.452 92 V N 1.304 121.175 119.914 -0.072 0.000 2.432 92 V HA 0.430 4.550 4.120 0.000 0.000 0.275 92 V C -0.884 175.053 176.094 -0.261 0.000 1.043 92 V CA 0.044 62.275 62.300 -0.116 0.000 0.925 92 V CB 0.428 32.144 31.823 -0.179 0.000 0.985 92 V HN 0.644 nan 8.190 nan 0.000 0.466 93 Y N 4.428 124.617 120.300 -0.184 0.000 2.342 93 Y HA 0.620 5.170 4.550 0.000 0.000 0.334 93 Y C -0.237 175.621 175.900 -0.071 0.000 1.067 93 Y CA -0.402 57.676 58.100 -0.036 0.000 1.128 93 Y CB 1.268 39.745 38.460 0.029 0.000 1.200 93 Y HN 0.523 nan 8.280 nan 0.000 0.464 94 Y N 0.990 121.514 120.300 0.373 0.000 2.570 94 Y HA 0.617 5.167 4.550 0.000 0.000 0.345 94 Y C -0.095 175.860 175.900 0.093 0.000 1.014 94 Y CA -1.404 56.869 58.100 0.288 0.000 1.063 94 Y CB 1.527 40.206 38.460 0.365 0.000 1.272 94 Y HN 0.693 nan 8.280 nan 0.000 0.477 95 c N 0.381 119.012 118.600 0.052 0.000 2.562 95 c HA 1.053 5.623 4.570 0.000 0.000 0.332 95 c C -0.202 173.769 174.090 -0.199 0.000 1.201 95 c CA -0.908 55.196 56.329 -0.375 0.000 1.803 95 c CB 0.699 42.738 42.510 -0.784 0.000 2.328 95 c HN 1.046 nan 8.230 nan 0.000 0.500 96 A N 1.516 124.158 122.820 -0.297 0.000 2.610 96 A HA 0.941 5.261 4.320 0.000 0.000 0.291 96 A C -1.231 176.198 177.584 -0.259 0.000 1.086 96 A CA -0.494 51.265 52.037 -0.464 0.000 0.677 96 A CB 1.662 19.881 19.000 -1.301 0.000 1.278 96 A HN 1.040 nan 8.150 nan 0.000 0.414 97 R N 0.717 121.087 120.500 -0.217 0.000 2.673 97 R HA 0.620 4.960 4.340 0.000 0.000 0.281 97 R C -3.235 172.921 176.300 -0.241 0.000 0.991 97 R CA -1.975 53.891 56.100 -0.390 0.000 0.896 97 R CB 2.463 32.300 30.300 -0.773 0.000 1.201 97 R HN 0.559 nan 8.270 nan 0.000 0.457 98 P HA 0.230 nan 4.420 nan 0.000 0.274 98 P C -2.192 174.818 177.300 -0.483 0.000 1.246 98 P CA -1.177 61.623 63.100 -0.501 0.000 0.795 98 P CB 0.504 31.859 31.700 -0.575 0.000 1.006 99 P HA -0.059 nan 4.420 nan 0.000 0.222 99 P C -0.193 176.782 177.300 -0.543 0.000 1.153 99 P CA 1.568 64.334 63.100 -0.556 0.000 0.798 99 P CB 0.052 31.341 31.700 -0.685 0.000 0.796 100 H N -1.693 117.370 119.070 -0.011 0.000 2.977 100 H HA 0.165 4.721 4.556 0.000 0.000 0.350 100 H C 0.807 176.145 175.328 0.016 0.000 1.238 100 H CA -0.697 55.398 56.048 0.079 0.000 1.124 100 H CB 0.799 30.558 29.762 -0.004 0.000 1.866 100 H HN -0.204 nan 8.280 nan 0.000 0.550 101 D N -0.653 119.754 120.400 0.012 0.000 2.277 101 D HA -0.074 4.566 4.640 0.000 0.000 0.208 101 D C 0.877 177.166 176.300 -0.019 0.000 0.962 101 D CA 0.815 54.726 54.000 -0.149 0.000 0.865 101 D CB -0.065 40.558 40.800 -0.295 0.000 0.939 101 D HN 0.385 nan 8.370 nan 0.000 0.510 102 T N -0.343 114.222 114.554 0.018 0.000 3.293 102 T HA 0.338 4.688 4.350 0.000 0.000 0.276 102 T C -0.403 174.312 174.700 0.023 0.000 1.003 102 T CA -0.277 61.828 62.100 0.008 0.000 0.916 102 T CB -0.087 68.760 68.868 -0.035 0.000 1.134 102 T HN -0.022 nan 8.240 nan 0.000 0.530 103 S N -1.003 114.736 115.700 0.066 0.000 2.880 103 S HA 0.711 5.181 4.470 0.000 0.000 0.308 103 S C 0.276 174.935 174.600 0.098 0.000 1.195 103 S CA -0.580 57.666 58.200 0.077 0.000 0.866 103 S CB 0.917 64.194 63.200 0.128 0.000 1.254 103 S HN 0.441 nan 8.310 nan 0.000 0.571 104 G N 0.264 109.137 108.800 0.122 0.000 2.484 104 G HA2 0.204 4.164 3.960 0.000 0.000 0.235 104 G HA3 0.204 4.164 3.960 0.000 0.000 0.235 104 G C -0.599 174.296 174.900 -0.009 0.000 1.282 104 G CA -0.044 45.122 45.100 0.110 0.000 0.857 104 G HN 0.728 nan 8.290 nan 0.000 0.571 105 H N 1.616 120.489 119.070 -0.327 0.000 3.195 105 H HA 0.185 4.741 4.556 0.000 0.000 0.241 105 H C -0.412 174.323 175.328 -0.989 0.000 1.823 105 H CA -0.314 55.368 56.048 -0.610 0.000 1.466 105 H CB -0.429 29.047 29.762 -0.477 0.000 1.819 105 H HN 0.582 nan 8.280 nan 0.000 0.575 106 Y N -1.006 118.803 120.300 -0.818 0.000 2.587 106 Y HA 0.470 5.020 4.550 0.000 0.000 0.337 106 Y C -1.034 174.336 175.900 -0.884 0.000 1.065 106 Y CA -2.054 55.477 58.100 -0.948 0.000 1.126 106 Y CB 1.097 39.296 38.460 -0.435 0.000 1.279 106 Y HN 0.153 nan 8.280 nan 0.000 0.489 107 W N 3.261 124.520 121.300 -0.067 0.000 2.538 107 W HA 0.242 4.902 4.660 0.000 0.000 0.322 107 W C -0.207 176.253 176.519 -0.098 0.000 1.028 107 W CA -0.790 56.389 57.345 -0.277 0.000 1.228 107 W CB 1.878 30.983 29.460 -0.592 0.000 1.356 107 W HN 0.842 nan 8.180 nan 0.000 0.452 108 N N 1.179 119.818 118.700 -0.100 0.000 2.282 108 N HA -0.047 4.693 4.740 0.000 0.000 0.185 108 N C -0.504 174.845 175.510 -0.268 0.000 1.099 108 N CA 0.282 53.247 53.050 -0.142 0.000 0.878 108 N CB 0.150 38.434 38.487 -0.338 0.000 0.993 108 N HN 0.210 nan 8.380 nan 0.000 0.481 109 Y N 0.139 120.473 120.300 0.056 0.000 2.341 109 Y HA 0.476 5.026 4.550 0.000 0.000 0.338 109 Y C -0.768 175.129 175.900 -0.005 0.000 0.965 109 Y CA -1.103 57.046 58.100 0.082 0.000 1.108 109 Y CB 0.794 39.250 38.460 -0.008 0.000 1.180 109 Y HN -0.088 nan 8.280 nan 0.000 0.458 110 W N 1.128 122.544 121.300 0.193 0.000 2.761 110 W HA 0.707 5.367 4.660 0.000 0.000 0.340 110 W C 0.395 177.011 176.519 0.161 0.000 1.072 110 W CA -1.097 56.321 57.345 0.122 0.000 1.215 110 W CB 1.672 31.142 29.460 0.016 0.000 1.420 110 W HN 0.698 nan 8.180 nan 0.000 0.519 111 G N 0.622 109.658 108.800 0.395 0.000 2.557 111 G HA2 0.323 4.283 3.960 0.000 0.000 0.292 111 G HA3 0.323 4.283 3.960 0.000 0.000 0.292 111 G C 0.139 175.290 174.900 0.418 0.000 1.237 111 G CA -0.425 44.870 45.100 0.325 0.000 0.978 111 G HN 0.489 nan 8.290 nan 0.000 0.498 112 Q N -0.738 119.252 119.800 0.317 0.000 2.435 112 Q HA 0.370 4.710 4.340 0.000 0.000 0.207 112 Q C 1.123 177.291 176.000 0.280 0.000 0.956 112 Q CA 0.341 56.318 55.803 0.290 0.000 0.917 112 Q CB -0.288 28.563 28.738 0.189 0.000 0.997 112 Q HN 1.470 nan 8.270 nan 0.000 0.497 113 G N -0.281 108.630 108.800 0.185 0.000 2.785 113 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 113 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 113 G C -0.715 174.152 174.900 -0.055 0.000 1.155 113 G CA -0.457 44.545 45.100 -0.164 0.000 0.760 113 G HN 0.113 nan 8.290 nan 0.000 0.624 114 T N 2.276 116.809 114.554 -0.036 0.000 2.786 114 T HA 0.526 4.876 4.350 0.000 0.000 0.283 114 T C 0.182 174.905 174.700 0.038 0.000 0.992 114 T CA -0.463 61.654 62.100 0.027 0.000 0.954 114 T CB 1.662 70.561 68.868 0.051 0.000 0.934 114 T HN 1.320 nan 8.240 nan 0.000 0.440 115 L N 5.102 126.343 121.223 0.030 0.000 2.313 115 L HA 0.577 4.917 4.340 0.000 0.000 0.282 115 L C -0.784 176.127 176.870 0.068 0.000 1.092 115 L CA -0.083 54.791 54.840 0.057 0.000 0.831 115 L CB 0.445 42.522 42.059 0.030 0.000 1.159 115 L HN 0.427 nan 8.230 nan 0.000 0.442 116 V N 5.128 125.111 119.914 0.114 0.000 2.347 116 V HA 0.452 4.572 4.120 0.000 0.000 0.280 116 V C 0.225 176.371 176.094 0.086 0.000 1.021 116 V CA -0.349 61.981 62.300 0.049 0.000 0.847 116 V CB 1.479 33.257 31.823 -0.075 0.000 0.990 116 V HN 0.922 nan 8.190 nan 0.000 0.444 117 T N 4.757 119.351 114.554 0.067 0.000 2.824 117 T HA 0.551 4.901 4.350 0.000 0.000 0.280 117 T C -0.338 174.404 174.700 0.070 0.000 0.995 117 T CA -0.357 61.801 62.100 0.097 0.000 1.009 117 T CB 1.690 70.636 68.868 0.130 0.000 0.955 117 T HN 0.306 nan 8.240 nan 0.000 0.452 118 V N 3.092 123.048 119.914 0.069 0.000 2.350 118 V HA 0.684 4.804 4.120 0.000 0.000 0.285 118 V C 0.013 176.129 176.094 0.037 0.000 1.014 118 V CA -0.359 61.964 62.300 0.039 0.000 0.831 118 V CB 1.286 33.126 31.823 0.028 0.000 1.000 118 V HN 0.933 nan 8.190 nan 0.000 0.433 119 S N 2.765 118.483 115.700 0.029 0.000 2.651 119 S HA 0.513 4.983 4.470 0.000 0.000 0.279 119 S C 0.849 175.452 174.600 0.006 0.000 1.148 119 S CA 0.188 58.398 58.200 0.017 0.000 0.837 119 S CB 2.283 65.500 63.200 0.029 0.000 1.138 119 S HN 0.825 nan 8.310 nan 0.000 0.478 120 S N 0.845 116.541 115.700 -0.006 0.000 2.535 120 S HA 0.330 4.800 4.470 0.000 0.000 0.214 120 S C 1.122 175.719 174.600 -0.005 0.000 0.980 120 S CA 0.147 58.343 58.200 -0.007 0.000 0.907 120 S CB -0.317 62.875 63.200 -0.013 0.000 0.790 120 S HN 0.900 nan 8.310 nan 0.000 0.510 121 G N 1.165 109.964 108.800 -0.003 0.000 2.481 121 G HA2 0.523 4.483 3.960 0.000 0.000 0.251 121 G HA3 0.523 4.483 3.960 0.000 0.000 0.251 121 G C -0.558 174.353 174.900 0.018 0.000 1.492 121 G CA -0.364 44.738 45.100 0.003 0.000 1.060 121 G HN 0.430 nan 8.290 nan 0.000 0.553 122 S N -1.691 114.027 115.700 0.029 0.000 2.535 122 S HA 0.590 5.061 4.470 0.000 0.000 0.272 122 S C 0.123 174.757 174.600 0.056 0.000 1.149 122 S CA -0.021 58.200 58.200 0.035 0.000 0.888 122 S CB 1.507 64.721 63.200 0.023 0.000 1.110 122 S HN 1.238 nan 8.310 nan 0.000 0.463 123 A N 2.255 125.117 122.820 0.070 0.000 2.632 123 A HA 0.465 4.785 4.320 0.000 0.000 0.229 123 A C 0.524 178.165 177.584 0.094 0.000 1.047 123 A CA 0.727 52.830 52.037 0.109 0.000 0.754 123 A CB -0.345 18.716 19.000 0.102 0.000 0.969 123 A HN 1.672 nan 8.150 nan 0.000 0.509 124 S N 0.022 115.788 115.700 0.110 0.000 2.558 124 S HA 0.686 5.156 4.470 0.000 0.000 0.277 124 S C -0.511 174.037 174.600 -0.087 0.000 1.143 124 S CA -0.263 57.957 58.200 0.034 0.000 0.865 124 S CB 0.822 64.035 63.200 0.021 0.000 1.102 124 S HN 2.254 nan 8.310 nan 0.000 0.454 125 A N 2.371 125.106 122.820 -0.141 0.000 2.304 125 A HA 0.859 5.179 4.320 0.000 0.000 0.271 125 A C -2.426 175.020 177.584 -0.230 0.000 1.091 125 A CA -1.706 50.135 52.037 -0.327 0.000 0.812 125 A CB -0.569 18.339 19.000 -0.154 0.000 1.056 125 A HN 0.707 nan 8.150 nan 0.000 0.489 126 P HA 0.211 nan 4.420 nan 0.000 0.272 126 P C -0.232 176.980 177.300 -0.147 0.000 1.230 126 P CA 0.147 63.180 63.100 -0.111 0.000 0.788 126 P CB 0.669 32.225 31.700 -0.240 0.000 0.949 127 T N 1.039 115.506 114.554 -0.144 0.000 2.797 127 T HA 0.559 4.909 4.350 0.000 0.000 0.279 127 T C -0.542 173.857 174.700 -0.502 0.000 0.991 127 T CA -0.800 61.117 62.100 -0.305 0.000 0.979 127 T CB 0.033 68.733 68.868 -0.280 0.000 0.943 127 T HN 0.165 nan 8.240 nan 0.000 0.444 128 L N 4.599 125.485 121.223 -0.562 0.000 2.296 128 L HA 0.631 4.971 4.340 0.000 0.000 0.286 128 L C -0.991 175.544 176.870 -0.559 0.000 1.023 128 L CA -0.924 53.639 54.840 -0.461 0.000 0.812 128 L CB 1.163 43.074 42.059 -0.247 0.000 1.223 128 L HN 0.635 nan 8.230 nan 0.000 0.421 129 F N 2.756 122.732 119.950 0.043 0.000 2.561 129 F HA 0.650 5.177 4.527 0.000 0.000 0.321 129 F C -2.137 173.696 175.800 0.056 0.000 1.065 129 F CA -2.525 55.498 58.000 0.039 0.000 0.934 129 F CB 1.251 40.275 39.000 0.041 0.000 1.215 129 F HN 0.263 nan 8.300 nan 0.000 0.471 130 P HA 0.471 nan 4.420 nan 0.000 0.278 130 P C -1.254 176.152 177.300 0.176 0.000 1.266 130 P CA -0.483 62.729 63.100 0.187 0.000 0.807 130 P CB 1.424 33.210 31.700 0.143 0.000 1.094 131 L N 0.466 121.790 121.223 0.170 0.000 2.415 131 L HA 0.442 4.782 4.340 0.000 0.000 0.268 131 L C -0.634 176.299 176.870 0.104 0.000 0.984 131 L CA -0.866 54.048 54.840 0.123 0.000 0.853 131 L CB 1.881 44.010 42.059 0.116 0.000 1.215 131 L HN 0.044 nan 8.230 nan 0.000 0.419 132 V N 0.747 120.707 119.914 0.076 0.000 2.628 132 V HA 0.416 4.536 4.120 0.000 0.000 0.306 132 V C 0.393 176.511 176.094 0.041 0.000 1.045 132 V CA -0.641 61.697 62.300 0.064 0.000 0.905 132 V CB 1.929 33.791 31.823 0.064 0.000 0.997 132 V HN 0.696 nan 8.190 nan 0.000 0.436 133 S N 1.363 117.082 115.700 0.032 0.000 2.576 133 S HA 0.253 4.723 4.470 0.000 0.000 0.276 133 S C 0.153 174.765 174.600 0.019 0.000 1.339 133 S CA -0.250 57.962 58.200 0.020 0.000 1.039 133 S CB 0.609 63.817 63.200 0.013 0.000 0.902 133 S HN 1.005 nan 8.310 nan 0.000 0.516 145 A N 3.464 126.267 122.820 -0.028 0.000 2.335 145 A HA 0.902 5.222 4.320 0.000 0.000 0.304 145 A C -1.295 176.264 177.584 -0.042 0.000 1.118 145 A CA -0.366 51.641 52.037 -0.050 0.000 0.757 145 A CB 1.720 20.700 19.000 -0.034 0.000 1.188 145 A HN 1.488 nan 8.150 nan 0.000 0.460 146 V N 1.792 121.652 119.914 -0.089 0.000 2.914 146 V HA 0.951 5.072 4.120 0.000 0.000 0.314 146 V C 0.417 176.468 176.094 -0.072 0.000 1.084 146 V CA 0.493 62.771 62.300 -0.037 0.000 0.963 146 V CB 2.371 34.201 31.823 0.011 0.000 1.025 146 V HN 1.468 nan 8.190 nan 0.000 0.432 147 G N 1.754 110.623 108.800 0.114 0.000 2.727 147 G HA2 0.631 4.591 3.960 0.000 0.000 0.289 147 G HA3 0.631 4.591 3.960 0.000 0.000 0.289 147 G C -1.748 173.409 174.900 0.428 0.000 1.418 147 G CA -0.290 44.948 45.100 0.230 0.000 0.818 147 G HN 0.992 nan 8.290 nan 0.000 0.486 148 c N 0.123 118.970 118.600 0.411 0.000 2.783 148 c HA 0.798 5.368 4.570 0.000 0.000 0.312 148 c C -0.961 173.285 174.090 0.261 0.000 1.182 148 c CA -0.652 55.861 56.329 0.307 0.000 1.432 148 c CB 0.537 43.193 42.510 0.243 0.000 1.933 148 c HN 0.772 nan 8.230 nan 0.000 0.473 149 L N 5.143 126.524 121.223 0.262 0.000 2.349 149 L HA 0.732 5.072 4.340 0.000 0.000 0.278 149 L C 0.049 177.090 176.870 0.285 0.000 0.996 149 L CA -0.115 54.900 54.840 0.292 0.000 0.825 149 L CB 1.445 43.693 42.059 0.315 0.000 1.243 149 L HN 0.932 nan 8.230 nan 0.000 0.412 150 A N 5.144 128.180 122.820 0.360 0.000 2.276 150 A HA 0.634 4.954 4.320 0.000 0.000 0.316 150 A C -0.701 177.143 177.584 0.434 0.000 1.229 150 A CA -0.339 51.865 52.037 0.279 0.000 0.851 150 A CB 1.337 20.410 19.000 0.121 0.000 1.165 150 A HN 0.780 nan 8.150 nan 0.000 0.513 151 Q N 1.222 121.205 119.800 0.305 0.000 2.484 151 Q HA 0.400 4.740 4.340 0.000 0.000 0.285 151 Q C -1.113 174.999 176.000 0.188 0.000 1.097 151 Q CA -0.634 55.328 55.803 0.267 0.000 0.802 151 Q CB 1.481 30.380 28.738 0.269 0.000 1.444 151 Q HN 0.770 nan 8.270 nan 0.000 0.429 152 D N 1.499 121.924 120.400 0.042 0.000 2.689 152 D HA -0.198 4.443 4.640 0.000 0.000 0.237 152 D C -0.959 175.357 176.300 0.027 0.000 1.148 152 D CA 1.161 55.154 54.000 -0.011 0.000 0.656 152 D CB -1.360 39.456 40.800 0.026 0.000 1.050 152 D HN 0.330 nan 8.370 nan 0.000 0.426 153 F N -0.881 119.078 119.950 0.015 0.000 2.483 153 F HA 0.796 5.323 4.527 0.000 0.000 0.329 153 F C -0.353 175.529 175.800 0.137 0.000 1.064 153 F CA -1.517 56.449 58.000 -0.057 0.000 0.986 153 F CB 1.297 40.167 39.000 -0.217 0.000 1.218 153 F HN -0.096 nan 8.300 nan 0.000 0.484 154 L N 3.501 124.930 121.223 0.344 0.000 2.666 154 L HA 0.536 4.876 4.340 0.000 0.000 0.259 154 L C -2.836 174.252 176.870 0.364 0.000 0.919 154 L CA -1.588 53.470 54.840 0.363 0.000 0.927 154 L CB 2.331 44.524 42.059 0.224 0.000 1.423 154 L HN 0.501 nan 8.230 nan 0.000 0.426 155 P HA 0.131 nan 4.420 nan 0.000 0.286 155 P C -0.977 176.464 177.300 0.236 0.000 1.293 155 P CA -0.179 63.055 63.100 0.225 0.000 0.770 155 P CB 0.563 32.319 31.700 0.094 0.000 1.206 156 D N -0.021 120.342 120.400 -0.061 0.000 2.508 156 D HA 0.163 4.803 4.640 0.000 0.000 0.224 156 D C -0.731 175.542 176.300 -0.045 0.000 1.171 156 D CA 0.098 53.997 54.000 -0.167 0.000 1.006 156 D CB -1.210 39.109 40.800 -0.803 0.000 1.073 156 D HN 0.091 nan 8.370 nan 0.000 0.513 157 S N 4.276 119.975 115.700 -0.002 0.000 2.389 157 S HA 0.318 4.788 4.470 0.000 0.000 0.201 157 S C -0.264 174.265 174.600 -0.118 0.000 1.422 157 S CA -0.868 57.280 58.200 -0.086 0.000 1.216 157 S CB 0.723 63.827 63.200 -0.160 0.000 1.130 157 S HN 0.399 nan 8.310 nan 0.000 0.465 158 I N 1.968 122.455 120.570 -0.138 0.000 2.797 158 I HA 0.668 4.838 4.170 0.000 0.000 0.307 158 I C -0.625 175.359 176.117 -0.220 0.000 1.033 158 I CA -0.158 60.964 61.300 -0.297 0.000 1.071 158 I CB 2.423 40.045 38.000 -0.630 0.000 1.255 158 I HN 0.421 nan 8.210 nan 0.000 0.445 159 T N 5.472 119.844 114.554 -0.304 0.000 2.933 159 T HA 0.579 4.929 4.350 0.000 0.000 0.305 159 T C -1.163 173.406 174.700 -0.217 0.000 1.092 159 T CA -0.204 61.808 62.100 -0.147 0.000 1.008 159 T CB 1.269 70.085 68.868 -0.086 0.000 1.102 159 T HN 0.254 nan 8.240 nan 0.000 0.469 160 F N 1.705 121.634 119.950 -0.035 0.000 2.546 160 F HA 0.740 5.267 4.527 0.000 0.000 0.320 160 F C 0.441 176.232 175.800 -0.015 0.000 1.076 160 F CA -0.538 57.433 58.000 -0.049 0.000 0.928 160 F CB 2.315 41.329 39.000 0.023 0.000 1.189 160 F HN 0.581 nan 8.300 nan 0.000 0.465 161 S N 0.428 116.198 115.700 0.116 0.000 2.537 161 S HA 0.662 5.132 4.470 0.000 0.000 0.271 161 S C -1.967 172.644 174.600 0.019 0.000 1.148 161 S CA -0.915 57.360 58.200 0.124 0.000 0.868 161 S CB 1.043 64.284 63.200 0.068 0.000 1.115 161 S HN 0.564 nan 8.310 nan 0.000 0.461 162 W N 1.348 122.652 121.300 0.006 0.000 2.736 162 W HA 0.715 5.375 4.660 0.000 0.000 0.335 162 W C 0.021 176.486 176.519 -0.089 0.000 1.059 162 W CA -0.431 56.892 57.345 -0.038 0.000 1.226 162 W CB 2.062 31.480 29.460 -0.071 0.000 1.416 162 W HN 0.633 nan 8.180 nan 0.000 0.505 163 K N 1.768 122.238 120.400 0.118 0.000 2.482 163 K HA 0.419 4.739 4.320 0.000 0.000 0.257 163 K C -1.256 175.338 176.600 -0.010 0.000 0.969 163 K CA -1.172 55.131 56.287 0.027 0.000 0.842 163 K CB 2.361 34.903 32.500 0.069 0.000 1.359 163 K HN 0.265 nan 8.250 nan 0.000 0.441 164 Y N 1.264 121.641 120.300 0.128 0.000 2.282 164 Y HA 0.057 4.607 4.550 0.000 0.000 0.335 164 Y C 1.958 177.901 175.900 0.072 0.000 1.335 164 Y CA -0.071 58.086 58.100 0.095 0.000 1.529 164 Y CB 0.469 38.961 38.460 0.054 0.000 1.429 164 Y HN 0.626 nan 8.280 nan 0.000 0.563 165 K N 1.126 121.651 120.400 0.209 0.000 1.978 165 K HA -0.175 4.145 4.320 0.000 0.000 0.214 165 K C 0.184 176.848 176.600 0.107 0.000 1.049 165 K CA 1.454 57.796 56.287 0.092 0.000 0.939 165 K CB -0.457 32.024 32.500 -0.032 0.000 0.721 165 K HN 0.772 nan 8.250 nan 0.000 0.441 166 N N 2.897 121.653 118.700 0.094 0.000 2.383 166 N HA -0.126 4.614 4.740 0.000 0.000 0.295 166 N C -1.087 174.486 175.510 0.106 0.000 1.281 166 N CA 0.355 53.447 53.050 0.071 0.000 1.048 166 N CB -0.880 37.625 38.487 0.030 0.000 1.455 166 N HN 0.188 nan 8.380 nan 0.000 0.488 167 N N 1.433 120.186 118.700 0.090 0.000 2.034 167 N HA -0.144 4.596 4.740 0.000 0.000 0.293 167 N C -0.055 175.513 175.510 0.096 0.000 1.336 167 N CA 1.083 54.186 53.050 0.088 0.000 0.819 167 N CB 0.092 38.615 38.487 0.060 0.000 1.071 167 N HN 0.895 nan 8.380 nan 0.000 0.495 168 S N 2.023 117.795 115.700 0.120 0.000 2.719 168 S HA 0.061 4.531 4.470 0.000 0.000 0.272 168 S C -2.315 172.384 174.600 0.164 0.000 0.964 168 S CA -1.081 57.199 58.200 0.133 0.000 0.944 168 S CB 0.576 63.864 63.200 0.146 0.000 1.199 168 S HN 0.309 nan 8.310 nan 0.000 0.461 169 D N 1.124 121.614 120.400 0.150 0.000 2.163 169 D HA 0.610 5.250 4.640 0.000 0.000 0.248 169 D C 0.081 176.444 176.300 0.105 0.000 1.035 169 D CA -0.278 53.789 54.000 0.111 0.000 0.872 169 D CB 0.990 41.843 40.800 0.088 0.000 1.183 169 D HN 0.629 nan 8.370 nan 0.000 0.445 170 I N 0.753 121.302 120.570 -0.035 0.000 2.612 170 I HA 0.118 4.289 4.170 0.000 0.000 0.295 170 I C 0.925 177.039 176.117 -0.005 0.000 1.011 170 I CA -0.074 61.149 61.300 -0.128 0.000 1.326 170 I CB 1.199 39.005 38.000 -0.325 0.000 1.427 170 I HN 0.405 nan 8.210 nan 0.000 0.537 171 S N 0.071 115.770 115.700 -0.002 0.000 2.684 171 S HA 0.023 4.493 4.470 0.000 0.000 0.268 171 S C 0.457 175.034 174.600 -0.037 0.000 1.075 171 S CA -0.432 57.768 58.200 0.001 0.000 1.184 171 S CB 0.122 63.340 63.200 0.030 0.000 1.129 171 S HN 0.630 nan 8.310 nan 0.000 0.630 172 S N 2.297 117.959 115.700 -0.063 0.000 3.919 172 S HA 0.508 4.978 4.470 0.000 0.000 0.245 172 S C -0.232 174.264 174.600 -0.172 0.000 1.344 172 S CA -0.326 57.820 58.200 -0.091 0.000 0.896 172 S CB -0.089 63.069 63.200 -0.071 0.000 1.557 172 S HN 0.264 nan 8.310 nan 0.000 0.468 173 T N 1.924 116.386 114.554 -0.153 0.000 2.916 173 T HA 0.757 5.107 4.350 0.000 0.000 0.292 173 T C -0.735 173.869 174.700 -0.160 0.000 1.055 173 T CA -0.779 61.205 62.100 -0.194 0.000 1.009 173 T CB 1.564 70.372 68.868 -0.101 0.000 1.118 173 T HN 0.619 nan 8.240 nan 0.000 0.497 174 R N 0.634 121.024 120.500 -0.184 0.000 2.560 174 R HA 0.599 4.939 4.340 0.000 0.000 0.267 174 R C -1.129 174.989 176.300 -0.305 0.000 1.150 174 R CA -0.367 55.586 56.100 -0.245 0.000 0.997 174 R CB 1.220 31.370 30.300 -0.249 0.000 1.250 174 R HN 0.859 nan 8.270 nan 0.000 0.433 175 G N 3.069 111.642 108.800 -0.378 0.000 2.542 175 G HA2 0.656 4.616 3.960 0.000 0.000 0.311 175 G HA3 0.656 4.616 3.960 0.000 0.000 0.311 175 G C -1.516 173.144 174.900 -0.399 0.000 1.298 175 G CA -0.456 44.469 45.100 -0.291 0.000 0.973 175 G HN 0.272 nan 8.290 nan 0.000 0.487 176 F N 0.719 120.672 119.950 0.005 0.000 2.507 176 F HA 0.567 5.094 4.527 0.000 0.000 0.327 176 F C -1.763 174.095 175.800 0.098 0.000 1.068 176 F CA -2.120 55.907 58.000 0.046 0.000 0.965 176 F CB 1.479 40.504 39.000 0.041 0.000 1.192 176 F HN 0.219 nan 8.300 nan 0.000 0.476 177 P HA 0.200 nan 4.420 nan 0.000 0.270 177 P C -0.720 176.737 177.300 0.263 0.000 1.223 177 P CA -0.362 62.872 63.100 0.224 0.000 0.785 177 P CB 0.521 32.323 31.700 0.170 0.000 0.923 178 S N -0.325 115.532 115.700 0.262 0.000 2.603 178 S HA 0.383 4.853 4.470 0.000 0.000 0.268 178 S C -0.037 174.731 174.600 0.280 0.000 1.317 178 S CA -0.570 57.822 58.200 0.319 0.000 1.012 178 S CB 0.531 63.938 63.200 0.344 0.000 0.926 178 S HN 0.190 nan 8.310 nan 0.000 0.539 179 V N 2.171 122.238 119.914 0.255 0.000 2.769 179 V HA 0.445 4.565 4.120 0.000 0.000 0.312 179 V C -0.735 175.412 176.094 0.089 0.000 1.061 179 V CA -0.862 61.532 62.300 0.156 0.000 0.931 179 V CB 1.715 33.588 31.823 0.084 0.000 1.010 179 V HN 0.664 nan 8.190 nan 0.000 0.433 180 L N 5.706 126.905 121.223 -0.040 0.000 2.272 180 L HA 0.598 4.938 4.340 0.000 0.000 0.284 180 L C 0.091 176.817 176.870 -0.240 0.000 1.045 180 L CA -0.091 54.547 54.840 -0.337 0.000 0.842 180 L CB 0.276 42.148 42.059 -0.311 0.000 1.224 180 L HN 0.797 nan 8.230 nan 0.000 0.430 181 R N 3.471 123.824 120.500 -0.245 0.000 2.451 181 R HA 0.752 5.092 4.340 0.000 0.000 0.307 181 R C 0.165 176.366 176.300 -0.165 0.000 0.965 181 R CA -0.400 55.605 56.100 -0.158 0.000 0.865 181 R CB 1.140 31.382 30.300 -0.097 0.000 1.174 181 R HN 0.778 nan 8.270 nan 0.000 0.455 182 G N 1.626 110.344 108.800 -0.137 0.000 2.324 182 G HA2 -0.026 3.934 3.960 0.000 0.000 0.292 182 G HA3 -0.026 3.934 3.960 0.000 0.000 0.292 182 G C 0.872 175.695 174.900 -0.128 0.000 1.079 182 G CA 0.230 45.264 45.100 -0.109 0.000 1.026 182 G HN 1.689 nan 8.290 nan 0.000 0.506 183 G N -1.226 107.477 108.800 -0.162 0.000 2.257 183 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 183 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 183 G C 0.560 175.325 174.900 -0.224 0.000 0.984 183 G CA 1.600 46.605 45.100 -0.158 0.000 0.626 183 G HN 1.086 nan 8.290 nan 0.000 0.540 184 K N -1.168 119.059 120.400 -0.289 0.000 2.378 184 K HA 0.705 5.025 4.320 0.000 0.000 0.244 184 K C -1.017 175.258 176.600 -0.542 0.000 1.039 184 K CA -0.865 55.241 56.287 -0.303 0.000 0.863 184 K CB 1.530 33.940 32.500 -0.150 0.000 1.326 184 K HN 0.096 nan 8.250 nan 0.000 0.460 185 Y N -0.646 119.362 120.300 -0.486 0.000 2.630 185 Y HA 0.642 5.192 4.550 0.000 0.000 0.337 185 Y C -0.203 175.151 175.900 -0.910 0.000 1.051 185 Y CA -0.794 56.917 58.100 -0.649 0.000 1.121 185 Y CB 2.234 40.196 38.460 -0.830 0.000 1.299 185 Y HN 0.681 nan 8.280 nan 0.000 0.498 186 A N 0.564 123.230 122.820 -0.257 0.000 2.566 186 A HA 0.996 5.316 4.320 0.000 0.000 0.292 186 A C -1.622 176.179 177.584 0.362 0.000 1.112 186 A CA -0.250 51.817 52.037 0.050 0.000 0.707 186 A CB 1.537 20.583 19.000 0.076 0.000 1.302 186 A HN 1.226 nan 8.150 nan 0.000 0.409 187 A N -0.168 122.949 122.820 0.495 0.000 2.599 187 A HA 0.878 5.199 4.320 0.000 0.000 0.294 187 A C -0.506 177.322 177.584 0.406 0.000 1.055 187 A CA 0.208 52.540 52.037 0.491 0.000 0.683 187 A CB 0.977 20.391 19.000 0.690 0.000 1.278 187 A HN 2.365 nan 8.150 nan 0.000 0.412 188 T N -1.606 113.098 114.554 0.251 0.000 2.903 188 T HA 0.843 5.193 4.350 0.000 0.000 0.299 188 T C -0.524 174.186 174.700 0.018 0.000 1.093 188 T CA -0.277 61.891 62.100 0.112 0.000 1.002 188 T CB 1.722 70.591 68.868 0.000 0.000 1.127 188 T HN 1.844 nan 8.240 nan 0.000 0.488 189 S N 0.913 116.548 115.700 -0.107 0.000 2.548 189 S HA 0.637 5.107 4.470 0.000 0.000 0.276 189 S C -1.393 173.281 174.600 0.124 0.000 1.129 189 S CA -0.693 57.424 58.200 -0.138 0.000 0.931 189 S CB 1.524 64.230 63.200 -0.824 0.000 1.068 189 S HN 1.134 nan 8.310 nan 0.000 0.480 190 Q N 2.139 121.960 119.800 0.036 0.000 2.423 190 Q HA 0.834 5.174 4.340 0.000 0.000 0.278 190 Q C -1.307 174.426 176.000 -0.445 0.000 1.097 190 Q CA -1.029 54.701 55.803 -0.121 0.000 0.809 190 Q CB 1.868 30.627 28.738 0.036 0.000 1.391 190 Q HN 0.553 nan 8.270 nan 0.000 0.428 191 V N -0.026 119.499 119.914 -0.649 0.000 2.769 191 V HA 0.711 4.831 4.120 0.000 0.000 0.312 191 V C -1.034 174.857 176.094 -0.337 0.000 1.061 191 V CA -1.032 60.880 62.300 -0.646 0.000 0.931 191 V CB 1.641 32.868 31.823 -0.993 0.000 1.010 191 V HN 0.761 nan 8.190 nan 0.000 0.433 192 L N 4.149 125.233 121.223 -0.232 0.000 2.345 192 L HA 0.621 4.961 4.340 0.000 0.000 0.274 192 L C -0.559 176.256 176.870 -0.091 0.000 0.999 192 L CA 0.073 54.835 54.840 -0.129 0.000 0.849 192 L CB 1.228 43.234 42.059 -0.088 0.000 1.220 192 L HN 0.638 nan 8.230 nan 0.000 0.422 193 L N 6.212 127.397 121.223 -0.063 0.000 2.309 193 L HA 0.652 4.992 4.340 0.000 0.000 0.282 193 L C -1.865 175.007 176.870 0.002 0.000 1.036 193 L CA -1.630 53.204 54.840 -0.010 0.000 0.806 193 L CB 1.221 43.291 42.059 0.018 0.000 1.220 193 L HN 0.414 nan 8.230 nan 0.000 0.429 203 D N 0.301 120.685 120.400 -0.028 0.000 2.613 203 D HA 0.286 4.926 4.640 0.000 0.000 0.230 203 D C 0.356 176.620 176.300 -0.060 0.000 1.365 203 D CA -0.342 53.627 54.000 -0.052 0.000 0.976 203 D CB 2.072 42.856 40.800 -0.026 0.000 1.415 203 D HN 0.730 nan 8.370 nan 0.000 0.589 204 E N 1.161 121.290 120.200 -0.118 0.000 2.396 204 E HA -0.128 4.222 4.350 0.000 0.000 0.200 204 E C 0.757 177.366 176.600 0.015 0.000 1.023 204 E CA 1.082 57.444 56.400 -0.063 0.000 0.857 204 E CB -0.011 29.660 29.700 -0.049 0.000 0.775 204 E HN 0.618 nan 8.360 nan 0.000 0.525 205 H N -4.455 114.667 119.070 0.087 0.000 2.832 205 H HA 0.375 4.931 4.556 0.000 0.000 0.259 205 H C -1.648 173.757 175.328 0.129 0.000 1.448 205 H CA -0.953 55.154 56.048 0.098 0.000 1.122 205 H CB 0.534 30.345 29.762 0.081 0.000 1.772 205 H HN -0.098 nan 8.280 nan 0.000 0.491 206 V N 0.715 120.893 119.914 0.439 0.000 3.078 206 V HA 0.505 4.625 4.120 0.000 0.000 0.311 206 V C -0.902 175.399 176.094 0.345 0.000 1.138 206 V CA -0.727 61.794 62.300 0.368 0.000 1.007 206 V CB 2.263 34.250 31.823 0.274 0.000 1.045 206 V HN 0.596 nan 8.190 nan 0.000 0.432 207 V N 3.182 123.243 119.914 0.244 0.000 2.459 207 V HA 0.418 4.538 4.120 0.000 0.000 0.295 207 V C -0.232 175.745 176.094 -0.196 0.000 1.029 207 V CA -0.564 61.764 62.300 0.048 0.000 0.874 207 V CB 1.479 33.330 31.823 0.045 0.000 0.985 207 V HN 0.989 nan 8.190 nan 0.000 0.438 208 c N 6.805 125.135 118.600 -0.451 0.000 2.251 208 c HA 0.601 5.171 4.570 0.000 0.000 0.323 208 c C 0.049 173.843 174.090 -0.494 0.000 1.241 208 c CA -0.853 54.933 56.329 -0.905 0.000 1.601 208 c CB -0.780 41.117 42.510 -1.021 0.000 2.251 208 c HN 0.951 nan 8.230 nan 0.000 0.488 209 K N 4.456 124.614 120.400 -0.405 0.000 2.182 209 K HA 0.697 5.017 4.320 0.000 0.000 0.262 209 K C -0.425 176.018 176.600 -0.262 0.000 0.957 209 K CA -0.498 55.636 56.287 -0.255 0.000 0.842 209 K CB 1.872 34.272 32.500 -0.167 0.000 1.099 209 K HN 0.672 nan 8.250 nan 0.000 0.438 210 V N -0.441 119.289 119.914 -0.306 0.000 2.876 210 V HA 0.492 4.612 4.120 0.000 0.000 0.312 210 V C -1.151 174.759 176.094 -0.307 0.000 1.085 210 V CA -0.853 61.183 62.300 -0.441 0.000 0.945 210 V CB 1.897 33.286 31.823 -0.723 0.000 1.017 210 V HN 0.732 nan 8.190 nan 0.000 0.428 211 Q N 3.175 122.810 119.800 -0.274 0.000 2.337 211 Q HA 0.611 4.951 4.340 0.000 0.000 0.266 211 Q C -1.369 174.550 176.000 -0.135 0.000 1.023 211 Q CA -0.593 55.108 55.803 -0.170 0.000 0.829 211 Q CB 1.944 30.603 28.738 -0.132 0.000 1.306 211 Q HN 0.974 nan 8.270 nan 0.000 0.449 212 H N 2.487 121.438 119.070 -0.199 0.000 3.094 212 H HA 0.152 4.708 4.556 0.000 0.000 0.346 212 H C -2.414 172.847 175.328 -0.112 0.000 1.238 212 H CA -1.682 54.256 56.048 -0.183 0.000 1.209 212 H CB 2.127 31.749 29.762 -0.234 0.000 1.911 212 H HN 0.310 nan 8.280 nan 0.000 0.540 213 P HA -0.174 nan 4.420 nan 0.000 0.216 213 P C 0.648 177.935 177.300 -0.021 0.000 1.167 213 P CA 1.599 64.530 63.100 -0.280 0.000 0.914 213 P CB 0.157 31.635 31.700 -0.371 0.000 0.793 214 N N -0.351 118.472 118.700 0.205 0.000 2.501 214 N HA 0.169 4.909 4.740 0.000 0.000 0.195 214 N C 0.727 176.309 175.510 0.121 0.000 1.213 214 N CA 0.555 53.711 53.050 0.176 0.000 0.864 214 N CB 0.153 38.747 38.487 0.178 0.000 0.999 214 N HN 0.220 nan 8.380 nan 0.000 0.454 215 G N 0.556 109.420 108.800 0.105 0.000 2.351 215 G HA2 -0.030 3.930 3.960 0.000 0.000 0.296 215 G HA3 -0.030 3.930 3.960 0.000 0.000 0.296 215 G C -1.581 173.302 174.900 -0.029 0.000 1.685 215 G CA -0.885 44.220 45.100 0.009 0.000 0.936 215 G HN -0.049 nan 8.290 nan 0.000 0.714 216 N N 0.808 119.473 118.700 -0.057 0.000 2.515 216 N HA 0.724 5.464 4.740 0.000 0.000 0.279 216 N C -0.090 175.352 175.510 -0.112 0.000 1.164 216 N CA -0.286 52.709 53.050 -0.093 0.000 0.982 216 N CB 1.312 39.749 38.487 -0.084 0.000 1.170 216 N HN 0.475 nan 8.380 nan 0.000 0.474 217 K N 0.839 121.150 120.400 -0.149 0.000 2.512 217 K HA 0.487 4.808 4.320 0.000 0.000 0.263 217 K C -0.656 175.846 176.600 -0.163 0.000 0.966 217 K CA -0.566 55.631 56.287 -0.151 0.000 0.851 217 K CB 2.260 34.656 32.500 -0.173 0.000 1.395 217 K HN 0.542 nan 8.250 nan 0.000 0.440 218 E N 0.810 120.921 120.200 -0.148 0.000 2.392 218 E HA 0.599 4.949 4.350 0.000 0.000 0.269 218 E C -1.289 175.219 176.600 -0.154 0.000 0.924 218 E CA -1.006 55.302 56.400 -0.153 0.000 0.784 218 E CB 2.655 32.283 29.700 -0.119 0.000 1.292 218 E HN 0.288 nan 8.360 nan 0.000 0.447 219 K N 1.025 121.326 120.400 -0.165 0.000 2.580 219 K HA 0.222 4.542 4.320 0.000 0.000 0.258 219 K C -1.707 174.802 176.600 -0.151 0.000 0.936 219 K CA -0.493 55.709 56.287 -0.143 0.000 0.852 219 K CB 1.106 33.531 32.500 -0.124 0.000 1.329 219 K HN 0.459 nan 8.250 nan 0.000 0.430 220 N N 2.098 120.703 118.700 -0.159 0.000 2.524 220 N HA 0.325 5.065 4.740 0.000 0.000 0.283 220 N C -0.830 174.648 175.510 -0.053 0.000 1.142 220 N CA -0.563 52.373 53.050 -0.191 0.000 0.984 220 N CB 1.656 39.837 38.487 -0.510 0.000 1.155 220 N HN 0.136 nan 8.380 nan 0.000 0.467 221 V N 2.224 122.175 119.914 0.061 0.000 2.350 221 V HA 0.254 4.375 4.120 0.000 0.000 0.285 221 V C -2.177 174.026 176.094 0.181 0.000 1.014 221 V CA -1.831 60.558 62.300 0.149 0.000 0.831 221 V CB 1.388 33.379 31.823 0.278 0.000 1.000 221 V HN 0.560 nan 8.190 nan 0.000 0.433 222 P HA 0.020 nan 4.420 nan 0.000 0.257 222 P C 0.034 177.418 177.300 0.140 0.000 1.189 222 P CA 0.312 63.500 63.100 0.146 0.000 0.780 222 P CB 0.423 32.185 31.700 0.104 0.000 0.772 223 L N 6.298 127.614 121.223 0.155 0.000 2.485 223 L HA 0.124 4.465 4.340 0.000 0.000 0.275 223 L C -1.165 175.756 176.870 0.084 0.000 1.207 223 L CA -1.088 53.821 54.840 0.115 0.000 0.855 223 L CB -0.162 41.962 42.059 0.108 0.000 1.114 223 L HN 0.284 nan 8.230 nan 0.000 0.485 224 P HA 0.547 nan 4.420 nan 0.000 0.285 224 P C -0.976 176.348 177.300 0.040 0.000 1.285 224 P CA -0.389 62.740 63.100 0.049 0.000 0.854 224 P CB 2.784 34.509 31.700 0.041 0.000 1.180 225 V N 0.000 119.934 119.914 0.033 0.000 2.409 225 V HA 0.000 4.120 4.120 0.000 0.000 0.244 225 V CA 0.000 62.315 62.300 0.025 0.000 1.235 225 V CB 0.000 31.837 31.823 0.024 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556