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 2wd0_1_A DATA FIRST_RESID 2 DATA SEQUENCE QVNRLPFFTN HFFDTYLLIS EDTPVGSSVT QLLARDMDND PLVFGVSGEE DATA SEQUENCE ASRFFAVEPD TGVVWLRQPL DRETKSEFTV EFSVSDHQGV ITRKVNIQVG DATA SEQUENCE GVNDNAPTFH NQPYSVRIPE NTPVGTPIFI VNATDPDLGA GGSVLYSFQP DATA SEQUENCE PSPFFAIDSA RGIVTVIQEL DYEVTQAYQL TVNATDQDKT RPLSTLANLA DATA SEQUENCE IIITDLEH 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.000 176.000 0.001 0.000 1.003 2 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 2 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 3 V N 3.700 123.615 119.914 0.000 0.000 2.557 3 V HA 0.061 4.180 4.120 -0.003 0.000 0.301 3 V C 0.378 176.472 176.094 0.001 0.000 1.026 3 V CA 0.761 63.061 62.300 0.000 0.000 1.137 3 V CB 0.140 31.962 31.823 -0.001 0.000 0.917 3 V HN 0.492 nan 8.190 nan 0.000 0.484 4 N N 5.102 123.803 118.700 0.001 0.000 2.407 4 N HA 0.063 4.802 4.740 -0.003 0.000 0.250 4 N C -0.143 175.368 175.510 0.002 0.000 1.236 4 N CA 0.362 53.412 53.050 0.001 0.000 0.879 4 N CB 0.394 38.881 38.487 -0.000 0.000 1.088 4 N HN 0.604 nan 8.380 nan 0.000 0.450 5 R N 2.346 122.850 120.500 0.007 0.000 2.460 5 R HA 0.442 4.781 4.340 -0.003 0.000 0.303 5 R C -0.417 175.891 176.300 0.015 0.000 0.968 5 R CA -0.742 55.367 56.100 0.014 0.000 0.889 5 R CB 1.113 31.430 30.300 0.030 0.000 1.123 5 R HN 0.500 nan 8.270 nan 0.000 0.455 6 L N 4.599 125.831 121.223 0.016 0.000 2.395 6 L HA 0.367 4.706 4.340 -0.003 0.000 0.269 6 L C -1.709 175.182 176.870 0.035 0.000 1.133 6 L CA -1.887 52.952 54.840 -0.001 0.000 0.812 6 L CB 0.701 42.752 42.059 -0.013 0.000 1.125 6 L HN 0.381 nan 8.230 nan 0.000 0.452 7 P HA 0.139 nan 4.420 nan 0.000 0.272 7 P C -1.215 176.068 177.300 -0.027 0.000 1.230 7 P CA 0.042 63.075 63.100 -0.112 0.000 0.788 7 P CB 0.547 32.086 31.700 -0.270 0.000 0.949 8 F N -1.598 118.229 119.950 -0.205 0.000 2.626 8 F HA 0.633 5.160 4.527 0.000 0.000 0.311 8 F C -0.882 174.801 175.800 -0.195 0.000 1.088 8 F CA -1.609 56.258 58.000 -0.221 0.000 0.949 8 F CB 0.634 39.570 39.000 -0.106 0.000 1.322 8 F HN -0.011 nan 8.300 nan 0.000 0.461 9 F N 0.793 120.758 119.950 0.024 0.000 2.418 9 F HA 0.404 4.928 4.527 -0.005 0.000 0.341 9 F C 1.437 177.263 175.800 0.043 0.000 1.120 9 F CA 0.038 58.021 58.000 -0.027 0.000 1.232 9 F CB 1.620 40.486 39.000 -0.223 0.000 1.175 9 F HN 0.735 nan 8.300 nan 0.000 0.569 10 T N -2.406 112.299 114.554 0.251 0.000 3.043 10 T HA 0.189 4.538 4.350 -0.003 0.000 0.272 10 T C 0.280 175.042 174.700 0.103 0.000 0.990 10 T CA -0.459 61.737 62.100 0.159 0.000 0.897 10 T CB -0.387 68.512 68.868 0.050 0.000 1.111 10 T HN 0.350 nan 8.240 nan 0.000 0.529 11 N N 2.183 120.913 118.700 0.050 0.000 2.492 11 N HA 0.021 4.760 4.740 -0.003 0.000 0.262 11 N C 0.641 176.003 175.510 -0.248 0.000 1.202 11 N CA -0.037 52.826 53.050 -0.312 0.000 0.926 11 N CB 0.913 38.717 38.487 -1.138 0.000 1.078 11 N HN 0.357 nan 8.380 nan 0.000 0.454 12 H N 2.717 121.618 119.070 -0.282 0.000 2.428 12 H HA -0.099 4.455 4.556 -0.003 0.000 0.296 12 H C 1.455 176.696 175.328 -0.146 0.000 1.062 12 H CA 1.083 57.055 56.048 -0.128 0.000 1.350 12 H CB 0.252 29.985 29.762 -0.048 0.000 1.403 12 H HN 0.629 nan 8.280 nan 0.000 0.533 13 F N -0.410 119.425 119.950 -0.193 0.000 2.236 13 F HA -0.167 4.357 4.527 -0.005 0.000 0.302 13 F C 1.794 177.408 175.800 -0.309 0.000 1.073 13 F CA 0.443 58.244 58.000 -0.331 0.000 1.336 13 F CB -1.623 37.150 39.000 -0.377 0.000 1.040 13 F HN -0.033 nan 8.300 nan 0.000 0.507 14 F N 1.517 121.366 119.950 -0.170 0.000 2.236 14 F HA -0.171 4.354 4.527 -0.003 0.000 0.302 14 F C 2.022 177.797 175.800 -0.040 0.000 1.073 14 F CA 1.676 59.656 58.000 -0.034 0.000 1.336 14 F CB -0.824 38.110 39.000 -0.111 0.000 1.040 14 F HN 0.049 nan 8.300 nan 0.000 0.507 15 D N -1.252 119.147 120.400 -0.001 0.000 2.249 15 D HA -0.025 4.613 4.640 -0.003 0.000 0.205 15 D C 1.953 178.216 176.300 -0.061 0.000 0.962 15 D CA 1.541 55.508 54.000 -0.055 0.000 0.860 15 D CB -0.333 40.380 40.800 -0.144 0.000 0.955 15 D HN 0.349 nan 8.370 nan 0.000 0.505 16 T N -2.128 112.357 114.554 -0.114 0.000 2.281 16 T HA 0.403 4.752 4.350 -0.003 0.000 0.180 16 T C 0.278 175.118 174.700 0.234 0.000 0.683 16 T CA -0.311 61.828 62.100 0.065 0.000 1.735 16 T CB 0.278 69.148 68.868 0.004 0.000 3.036 16 T HN 0.221 nan 8.240 nan 0.000 0.399 17 Y N -1.026 119.263 120.300 -0.018 0.000 2.871 17 Y HA 0.786 5.336 4.550 -0.000 0.000 0.331 17 Y C -2.305 173.553 175.900 -0.070 0.000 1.378 17 Y CA -1.826 56.256 58.100 -0.030 0.000 1.079 17 Y CB 0.880 39.325 38.460 -0.026 0.000 1.441 17 Y HN 0.551 nan 8.280 nan 0.000 0.446 18 L N 2.253 123.359 121.223 -0.195 0.000 2.436 18 L HA 0.629 4.968 4.340 -0.003 0.000 0.268 18 L C -1.777 174.997 176.870 -0.159 0.000 0.974 18 L CA -0.814 53.814 54.840 -0.355 0.000 0.826 18 L CB 1.885 43.655 42.059 -0.481 0.000 1.291 18 L HN 0.734 nan 8.230 nan 0.000 0.406 19 L N 5.784 126.896 121.223 -0.185 0.000 2.313 19 L HA 0.698 5.037 4.340 -0.003 0.000 0.283 19 L C -1.154 175.693 176.870 -0.038 0.000 1.013 19 L CA 0.060 54.885 54.840 -0.024 0.000 0.816 19 L CB 1.205 43.272 42.059 0.013 0.000 1.236 19 L HN 0.505 nan 8.230 nan 0.000 0.419 20 I N 3.561 124.138 120.570 0.011 0.000 2.466 20 I HA 0.331 4.499 4.170 -0.003 0.000 0.289 20 I C 0.033 176.174 176.117 0.038 0.000 1.026 20 I CA -0.584 60.728 61.300 0.020 0.000 1.078 20 I CB 2.056 40.086 38.000 0.050 0.000 1.249 20 I HN 0.580 nan 8.210 nan 0.000 0.429 21 S N 3.908 119.625 115.700 0.028 0.000 2.549 21 S HA 0.031 4.500 4.470 -0.003 0.000 0.279 21 S C 1.323 175.943 174.600 0.033 0.000 1.321 21 S CA -0.319 57.899 58.200 0.029 0.000 1.054 21 S CB 0.580 63.792 63.200 0.020 0.000 0.899 21 S HN 0.798 nan 8.310 nan 0.000 0.497 22 E N 2.594 122.814 120.200 0.034 0.000 2.338 22 E HA -0.163 4.185 4.350 -0.003 0.000 0.197 22 E C 0.559 177.177 176.600 0.031 0.000 1.007 22 E CA 1.236 57.657 56.400 0.036 0.000 0.849 22 E CB -0.210 29.511 29.700 0.036 0.000 0.774 22 E HN 0.779 nan 8.360 nan 0.000 0.506 23 D N 0.851 121.266 120.400 0.025 0.000 2.328 23 D HA -0.031 4.607 4.640 -0.003 0.000 0.221 23 D C -0.136 176.177 176.300 0.023 0.000 1.072 23 D CA -0.088 53.925 54.000 0.022 0.000 0.850 23 D CB -0.295 40.514 40.800 0.016 0.000 0.922 23 D HN -0.141 nan 8.370 nan 0.000 0.516 24 T N 4.017 118.587 114.554 0.027 0.000 2.829 24 T HA 0.180 4.528 4.350 -0.003 0.000 0.293 24 T C -2.221 172.500 174.700 0.035 0.000 0.970 24 T CA -0.711 61.407 62.100 0.031 0.000 1.168 24 T CB 1.051 69.942 68.868 0.039 0.000 0.911 24 T HN 0.216 nan 8.240 nan 0.000 0.535 25 P HA 0.224 nan 4.420 nan 0.000 0.277 25 P C 0.024 177.356 177.300 0.053 0.000 1.240 25 P CA -0.649 62.471 63.100 0.034 0.000 0.798 25 P CB 0.533 32.246 31.700 0.022 0.000 0.979 26 V N -0.265 119.684 119.914 0.059 0.000 2.637 26 V HA 0.519 4.638 4.120 -0.003 0.000 0.296 26 V C 1.158 177.319 176.094 0.111 0.000 1.046 26 V CA 1.074 63.437 62.300 0.104 0.000 1.066 26 V CB -0.263 31.617 31.823 0.096 0.000 0.968 26 V HN 1.010 nan 8.190 nan 0.000 0.483 27 G N 3.328 112.253 108.800 0.209 0.000 2.339 27 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.209 27 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.209 27 G C 0.484 175.419 174.900 0.058 0.000 1.015 27 G CA 0.039 45.163 45.100 0.041 0.000 0.635 27 G HN 1.265 nan 8.290 nan 0.000 0.499 28 S N 1.609 117.370 115.700 0.102 0.000 2.552 28 S HA 0.462 4.930 4.470 -0.003 0.000 0.289 28 S C 0.830 175.525 174.600 0.158 0.000 1.304 28 S CA 0.520 58.772 58.200 0.087 0.000 1.063 28 S CB 1.152 64.395 63.200 0.071 0.000 0.848 28 S HN 1.533 nan 8.310 nan 0.000 0.499 29 S N 1.664 117.428 115.700 0.107 0.000 2.545 29 S HA 0.300 4.769 4.470 -0.003 0.000 0.275 29 S C 1.047 175.686 174.600 0.066 0.000 1.299 29 S CA -0.613 57.662 58.200 0.125 0.000 1.048 29 S CB 1.097 64.338 63.200 0.068 0.000 0.938 29 S HN 0.719 nan 8.310 nan 0.000 0.496 30 V N -0.331 119.613 119.914 0.050 0.000 3.263 30 V HA 0.384 4.503 4.120 -0.003 0.000 0.248 30 V C 0.758 176.777 176.094 -0.125 0.000 1.145 30 V CA 0.933 63.219 62.300 -0.023 0.000 1.107 30 V CB -0.449 31.378 31.823 0.007 0.000 0.797 30 V HN 0.994 nan 8.190 nan 0.000 0.467 31 T N -0.790 113.676 114.554 -0.147 0.000 2.658 31 T HA 0.369 4.717 4.350 -0.003 0.000 0.305 31 T C -2.164 172.447 174.700 -0.149 0.000 1.551 31 T CA -0.394 61.596 62.100 -0.185 0.000 0.985 31 T CB 1.925 70.563 68.868 -0.383 0.000 1.731 31 T HN 0.537 nan 8.240 nan 0.000 0.486 32 Q N 1.998 121.726 119.800 -0.119 0.000 2.274 32 Q HA 0.567 4.905 4.340 -0.003 0.000 0.268 32 Q C -1.164 174.730 176.000 -0.176 0.000 1.015 32 Q CA -0.646 55.062 55.803 -0.158 0.000 0.775 32 Q CB 1.253 29.924 28.738 -0.112 0.000 1.256 32 Q HN 0.670 nan 8.270 nan 0.000 0.442 33 L N 4.229 125.248 121.223 -0.339 0.000 2.456 33 L HA 0.265 4.603 4.340 -0.003 0.000 0.272 33 L C -0.453 176.223 176.870 -0.323 0.000 1.189 33 L CA 0.182 54.830 54.840 -0.320 0.000 0.846 33 L CB 0.247 42.042 42.059 -0.439 0.000 1.111 33 L HN 0.530 nan 8.230 nan 0.000 0.475 34 L N 3.131 124.352 121.223 -0.003 0.000 2.410 34 L HA 0.798 5.137 4.340 -0.003 0.000 0.270 34 L C -0.383 176.650 176.870 0.271 0.000 0.983 34 L CA -0.331 54.552 54.840 0.071 0.000 0.822 34 L CB 1.914 43.984 42.059 0.020 0.000 1.285 34 L HN 0.733 nan 8.230 nan 0.000 0.409 35 A N 3.271 126.241 122.820 0.250 0.000 2.515 35 A HA 0.871 5.190 4.320 -0.003 0.000 0.296 35 A C -1.257 176.211 177.584 -0.193 0.000 1.094 35 A CA -0.686 51.357 52.037 0.009 0.000 0.718 35 A CB 2.280 21.247 19.000 -0.056 0.000 1.307 35 A HN 0.727 nan 8.150 nan 0.000 0.408 36 R N 0.572 120.734 120.500 -0.563 0.000 2.711 36 R HA 0.530 4.868 4.340 -0.003 0.000 0.284 36 R C -1.928 174.052 176.300 -0.534 0.000 0.968 36 R CA -0.466 55.288 56.100 -0.576 0.000 0.924 36 R CB 1.525 31.349 30.300 -0.794 0.000 1.162 36 R HN 0.789 nan 8.270 nan 0.000 0.465 37 D N 4.386 124.643 120.400 -0.238 0.000 2.575 37 D HA 0.102 4.740 4.640 -0.003 0.000 0.250 37 D C 0.540 176.829 176.300 -0.018 0.000 1.279 37 D CA -0.434 53.502 54.000 -0.106 0.000 0.925 37 D CB 1.636 42.371 40.800 -0.109 0.000 1.261 37 D HN 0.429 nan 8.370 nan 0.000 0.567 38 M N 1.896 121.532 119.600 0.059 0.000 2.192 38 M HA -0.147 4.331 4.480 -0.003 0.000 0.259 38 M C 1.130 177.446 176.300 0.027 0.000 1.071 38 M CA 1.500 56.837 55.300 0.061 0.000 1.082 38 M CB -0.091 32.558 32.600 0.082 0.000 1.373 38 M HN 0.353 nan 8.290 nan 0.000 0.408 39 D N -1.043 119.366 120.400 0.015 0.000 2.347 39 D HA -0.079 4.559 4.640 -0.003 0.000 0.215 39 D C 0.500 176.800 176.300 -0.000 0.000 0.976 39 D CA 0.440 54.444 54.000 0.006 0.000 0.884 39 D CB -0.389 40.412 40.800 0.003 0.000 0.915 39 D HN 0.359 nan 8.370 nan 0.000 0.526 40 N N 1.754 120.450 118.700 -0.008 0.000 2.735 40 N HA -0.145 4.593 4.740 -0.003 0.000 0.248 40 N C -1.244 174.259 175.510 -0.012 0.000 1.083 40 N CA 0.383 53.426 53.050 -0.013 0.000 0.703 40 N CB -0.928 37.557 38.487 -0.004 0.000 1.005 40 N HN 0.125 nan 8.380 nan 0.000 0.550 41 D N 0.470 120.860 120.400 -0.018 0.000 2.399 41 D HA 0.172 4.810 4.640 -0.003 0.000 0.241 41 D C -1.915 174.380 176.300 -0.009 0.000 1.133 41 D CA -0.519 53.478 54.000 -0.006 0.000 0.890 41 D CB 0.391 41.188 40.800 -0.006 0.000 1.201 41 D HN 0.266 nan 8.370 nan 0.000 0.432 42 P HA 0.143 nan 4.420 nan 0.000 0.271 42 P C -0.427 176.874 177.300 0.002 0.000 1.216 42 P CA -0.042 63.075 63.100 0.028 0.000 0.771 42 P CB 0.803 32.538 31.700 0.058 0.000 0.864 43 L N 2.771 123.939 121.223 -0.092 0.000 2.322 43 L HA 0.652 4.991 4.340 -0.003 0.000 0.269 43 L C 0.404 177.068 176.870 -0.342 0.000 1.012 43 L CA -1.270 53.383 54.840 -0.312 0.000 0.815 43 L CB 1.991 43.749 42.059 -0.501 0.000 1.295 43 L HN 0.214 nan 8.230 nan 0.000 0.438 44 V N -1.539 118.074 119.914 -0.501 0.000 2.656 44 V HA 0.610 4.729 4.120 -0.003 0.000 0.307 44 V C -0.963 174.887 176.094 -0.408 0.000 1.051 44 V CA -0.615 61.491 62.300 -0.324 0.000 0.893 44 V CB 1.671 33.379 31.823 -0.192 0.000 0.999 44 V HN 0.454 nan 8.190 nan 0.000 0.426 45 F N 2.341 122.315 119.950 0.041 0.000 2.523 45 F HA 1.016 5.542 4.527 -0.002 0.000 0.329 45 F C 0.923 176.800 175.800 0.130 0.000 1.061 45 F CA 0.324 58.387 58.000 0.106 0.000 0.967 45 F CB 2.460 41.536 39.000 0.127 0.000 1.218 45 F HN 1.060 nan 8.300 nan 0.000 0.480 46 G N -0.070 108.975 108.800 0.408 0.000 2.550 46 G HA2 0.508 4.467 3.960 -0.003 0.000 0.293 46 G HA3 0.508 4.467 3.960 -0.003 0.000 0.293 46 G C -2.413 172.728 174.900 0.402 0.000 1.402 46 G CA -0.724 44.563 45.100 0.313 0.000 0.784 46 G HN 0.658 nan 8.290 nan 0.000 0.482 47 V N -0.169 119.913 119.914 0.281 0.000 2.604 47 V HA 0.817 4.935 4.120 -0.003 0.000 0.305 47 V C -0.442 175.707 176.094 0.091 0.000 1.043 47 V CA -0.412 62.008 62.300 0.200 0.000 0.888 47 V CB 1.880 33.796 31.823 0.154 0.000 0.995 47 V HN 0.914 nan 8.190 nan 0.000 0.429 48 S N 3.807 119.530 115.700 0.037 0.000 2.537 48 S HA 0.980 5.449 4.470 -0.003 0.000 0.301 48 S C -0.050 174.558 174.600 0.014 0.000 1.092 48 S CA 0.040 58.261 58.200 0.036 0.000 1.048 48 S CB 1.491 64.720 63.200 0.048 0.000 1.053 48 S HN 1.995 nan 8.310 nan 0.000 0.501 49 G N 1.567 110.385 108.800 0.030 0.000 2.885 49 G HA2 -0.061 3.898 3.960 -0.003 0.000 0.685 49 G HA3 -0.061 3.898 3.960 -0.003 0.000 0.685 49 G C -0.012 174.919 174.900 0.052 0.000 1.216 49 G CA -0.709 44.414 45.100 0.039 0.000 0.790 49 G HN 0.599 nan 8.290 nan 0.000 0.631 50 E N 0.393 120.625 120.200 0.053 0.000 2.031 50 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 50 E C 2.075 178.723 176.600 0.080 0.000 0.994 50 E CA 1.603 58.033 56.400 0.050 0.000 0.800 50 E CB 0.173 29.898 29.700 0.041 0.000 0.752 50 E HN 0.717 nan 8.360 nan 0.000 0.447 51 E N 0.778 121.058 120.200 0.133 0.000 2.007 51 E HA -0.187 4.162 4.350 -0.003 0.000 0.194 51 E C 2.066 178.860 176.600 0.323 0.000 0.999 51 E CA 1.227 57.781 56.400 0.257 0.000 0.811 51 E CB -0.172 29.703 29.700 0.291 0.000 0.762 51 E HN 0.198 nan 8.360 nan 0.000 0.450 52 A N 0.269 123.246 122.820 0.262 0.000 1.927 52 A HA -0.244 4.075 4.320 -0.003 0.000 0.220 52 A C 2.379 180.085 177.584 0.203 0.000 1.185 52 A CA 2.232 54.421 52.037 0.254 0.000 0.639 52 A CB -0.788 18.258 19.000 0.076 0.000 0.820 52 A HN 0.325 nan 8.150 nan 0.000 0.451 53 S N -1.470 114.291 115.700 0.101 0.000 2.453 53 S HA -0.034 4.435 4.470 -0.003 0.000 0.231 53 S C 1.952 176.526 174.600 -0.045 0.000 1.005 53 S CA 0.845 59.064 58.200 0.031 0.000 0.949 53 S CB -0.190 63.021 63.200 0.019 0.000 0.774 53 S HN 0.605 nan 8.310 nan 0.000 0.510 54 R N -0.253 120.215 120.500 -0.052 0.000 2.073 54 R HA 0.066 4.404 4.340 -0.003 0.000 0.229 54 R C 1.259 177.299 176.300 -0.433 0.000 1.120 54 R CA 1.239 57.197 56.100 -0.236 0.000 0.967 54 R CB -0.100 30.031 30.300 -0.281 0.000 0.862 54 R HN 0.397 nan 8.270 nan 0.000 0.436 55 F N -1.487 118.279 119.950 -0.307 0.000 2.619 55 F HA 0.194 4.719 4.527 -0.004 0.000 0.293 55 F C 0.091 175.281 175.800 -1.018 0.000 1.119 55 F CA 0.140 57.733 58.000 -0.678 0.000 1.445 55 F CB 0.473 38.883 39.000 -0.983 0.000 1.119 55 F HN -0.180 nan 8.300 nan 0.000 0.573 56 F N -0.224 119.657 119.950 -0.115 0.000 2.551 56 F HA 0.694 5.219 4.527 -0.004 0.000 0.316 56 F C 0.053 175.649 175.800 -0.341 0.000 1.089 56 F CA -1.579 56.291 58.000 -0.216 0.000 0.915 56 F CB 1.169 40.101 39.000 -0.112 0.000 1.186 56 F HN -0.274 nan 8.300 nan 0.000 0.456 57 A N 1.590 124.120 122.820 -0.483 0.000 2.384 57 A HA 0.939 5.257 4.320 -0.003 0.000 0.312 57 A C -1.615 175.677 177.584 -0.488 0.000 1.113 57 A CA -0.799 50.828 52.037 -0.682 0.000 0.779 57 A CB 1.688 19.785 19.000 -1.506 0.000 1.307 57 A HN 0.548 nan 8.150 nan 0.000 0.436 58 V N 1.398 121.224 119.914 -0.146 0.000 2.638 58 V HA 0.329 4.447 4.120 -0.003 0.000 0.306 58 V C -0.372 175.834 176.094 0.188 0.000 1.052 58 V CA -0.726 61.607 62.300 0.056 0.000 0.885 58 V CB 1.803 33.718 31.823 0.154 0.000 0.999 58 V HN 0.933 nan 8.190 nan 0.000 0.424 59 E N 6.175 126.527 120.200 0.252 0.000 2.265 59 E HA 0.181 4.530 4.350 -0.003 0.000 0.272 59 E C -1.851 174.889 176.600 0.234 0.000 1.067 59 E CA -1.841 54.714 56.400 0.258 0.000 0.900 59 E CB 1.861 31.694 29.700 0.221 0.000 1.017 59 E HN 0.338 nan 8.360 nan 0.000 0.431 60 P HA -0.114 nan 4.420 nan 0.000 0.215 60 P C 0.464 177.932 177.300 0.279 0.000 1.153 60 P CA 1.072 64.313 63.100 0.234 0.000 0.853 60 P CB 0.448 32.245 31.700 0.162 0.000 0.788 61 D N -1.751 118.784 120.400 0.225 0.000 2.201 61 D HA -0.056 4.583 4.640 -0.003 0.000 0.209 61 D C 1.905 178.367 176.300 0.271 0.000 0.961 61 D CA 1.797 55.928 54.000 0.219 0.000 0.861 61 D CB -0.706 40.179 40.800 0.141 0.000 0.997 61 D HN 0.266 nan 8.370 nan 0.000 0.486 62 T N -2.759 111.910 114.554 0.191 0.000 3.057 62 T HA 0.262 4.610 4.350 -0.003 0.000 0.254 62 T C 1.738 176.408 174.700 -0.049 0.000 1.094 62 T CA 0.968 63.126 62.100 0.097 0.000 1.088 62 T CB 0.385 69.284 68.868 0.052 0.000 0.934 62 T HN 0.189 nan 8.240 nan 0.000 0.497 63 G N 0.984 109.747 108.800 -0.062 0.000 2.155 63 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.257 63 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.257 63 G C 0.124 174.841 174.900 -0.304 0.000 0.983 63 G CA 0.106 44.891 45.100 -0.526 0.000 0.676 63 G HN 0.721 nan 8.290 nan 0.000 0.528 64 V N 0.841 120.698 119.914 -0.093 0.000 2.529 64 V HA 0.333 4.452 4.120 -0.003 0.000 0.292 64 V C 0.988 177.111 176.094 0.047 0.000 1.028 64 V CA -0.089 62.197 62.300 -0.024 0.000 1.074 64 V CB 1.568 33.421 31.823 0.050 0.000 0.958 64 V HN 0.267 nan 8.190 nan 0.000 0.481 65 V N 6.654 126.548 119.914 -0.033 0.000 2.383 65 V HA 0.459 4.577 4.120 -0.003 0.000 0.275 65 V C -0.077 176.110 176.094 0.155 0.000 1.036 65 V CA -0.487 61.797 62.300 -0.027 0.000 0.889 65 V CB 0.992 32.676 31.823 -0.233 0.000 0.985 65 V HN 0.956 nan 8.190 nan 0.000 0.459 66 W N 4.581 125.933 121.300 0.086 0.000 2.882 66 W HA 0.725 5.384 4.660 -0.002 0.000 0.345 66 W C -1.540 175.062 176.519 0.138 0.000 1.125 66 W CA -1.748 55.649 57.345 0.087 0.000 1.167 66 W CB 1.673 31.157 29.460 0.039 0.000 1.431 66 W HN 0.422 nan 8.180 nan 0.000 0.543 67 L N 3.595 125.032 121.223 0.356 0.000 2.283 67 L HA 0.296 4.634 4.340 -0.003 0.000 0.287 67 L C 1.489 178.421 176.870 0.103 0.000 1.073 67 L CA 0.139 55.042 54.840 0.104 0.000 0.822 67 L CB 0.688 42.807 42.059 0.101 0.000 1.186 67 L HN 0.684 nan 8.230 nan 0.000 0.436 68 R N 1.978 122.362 120.500 -0.193 0.000 2.112 68 R HA 0.182 4.520 4.340 -0.003 0.000 0.216 68 R C -0.036 176.200 176.300 -0.106 0.000 1.080 68 R CA 0.479 56.484 56.100 -0.159 0.000 0.996 68 R CB 0.456 30.520 30.300 -0.393 0.000 0.902 68 R HN 0.627 nan 8.270 nan 0.000 0.449 69 Q N 0.376 120.055 119.800 -0.201 0.000 2.387 69 Q HA 0.402 4.741 4.340 -0.003 0.000 0.273 69 Q C -2.559 173.437 176.000 -0.007 0.000 1.089 69 Q CA -2.473 53.229 55.803 -0.169 0.000 0.824 69 Q CB 1.924 30.364 28.738 -0.497 0.000 1.367 69 Q HN 0.031 nan 8.270 nan 0.000 0.443 70 P HA 0.078 nan 4.420 nan 0.000 0.268 70 P C -0.409 176.983 177.300 0.154 0.000 1.204 70 P CA 0.200 63.343 63.100 0.073 0.000 0.768 70 P CB 0.406 32.141 31.700 0.059 0.000 0.842 71 L N 3.087 124.360 121.223 0.083 0.000 2.417 71 L HA 0.342 4.680 4.340 -0.003 0.000 0.268 71 L C 0.644 177.562 176.870 0.079 0.000 1.158 71 L CA 0.278 55.156 54.840 0.062 0.000 0.819 71 L CB 0.389 42.452 42.059 0.008 0.000 1.112 71 L HN 0.359 nan 8.230 nan 0.000 0.458 72 D N 1.652 122.101 120.400 0.082 0.000 2.386 72 D HA 0.140 4.778 4.640 -0.003 0.000 0.247 72 D C 0.587 176.910 176.300 0.040 0.000 1.336 72 D CA -0.506 53.533 54.000 0.064 0.000 0.976 72 D CB 1.054 41.903 40.800 0.082 0.000 1.257 72 D HN 0.358 nan 8.370 nan 0.000 0.570 73 R N 1.994 122.512 120.500 0.030 0.000 2.096 73 R HA -0.137 4.202 4.340 -0.003 0.000 0.235 73 R C 0.706 177.004 176.300 -0.004 0.000 1.127 73 R CA 1.336 57.444 56.100 0.013 0.000 0.968 73 R CB 0.363 30.671 30.300 0.014 0.000 0.861 73 R HN 0.337 nan 8.270 nan 0.000 0.440 74 E N -0.907 119.295 120.200 0.004 0.000 2.265 74 E HA -0.105 4.244 4.350 -0.003 0.000 0.196 74 E C 1.566 178.163 176.600 -0.004 0.000 0.996 74 E CA 1.691 58.091 56.400 -0.000 0.000 0.832 74 E CB 0.061 29.765 29.700 0.007 0.000 0.756 74 E HN 0.343 nan 8.360 nan 0.000 0.491 75 T N -0.679 113.875 114.554 -0.000 0.000 2.980 75 T HA 0.116 4.464 4.350 -0.003 0.000 0.239 75 T C 0.637 175.305 174.700 -0.054 0.000 1.011 75 T CA 0.247 62.344 62.100 -0.006 0.000 1.171 75 T CB 0.326 69.214 68.868 0.033 0.000 0.873 75 T HN -0.112 nan 8.240 nan 0.000 0.431 76 K N 1.543 121.890 120.400 -0.087 0.000 2.507 76 K HA 0.363 4.682 4.320 -0.003 0.000 0.251 76 K C -0.003 176.483 176.600 -0.189 0.000 0.943 76 K CA -0.295 55.860 56.287 -0.220 0.000 0.794 76 K CB 1.445 33.691 32.500 -0.423 0.000 1.188 76 K HN 0.161 nan 8.250 nan 0.000 0.428 77 S N 1.849 117.443 115.700 -0.176 0.000 2.559 77 S HA 0.226 4.694 4.470 -0.003 0.000 0.226 77 S C -0.172 174.388 174.600 -0.068 0.000 1.000 77 S CA -0.300 57.853 58.200 -0.077 0.000 0.948 77 S CB 0.275 63.443 63.200 -0.054 0.000 0.870 77 S HN 0.593 nan 8.310 nan 0.000 0.497 78 E N 0.053 120.134 120.200 -0.199 0.000 2.290 78 E HA 0.660 5.009 4.350 -0.003 0.000 0.274 78 E C -1.763 174.640 176.600 -0.328 0.000 0.889 78 E CA -0.371 55.951 56.400 -0.130 0.000 0.760 78 E CB 1.806 31.435 29.700 -0.118 0.000 1.206 78 E HN 0.297 nan 8.360 nan 0.000 0.419 79 F N 0.526 120.443 119.950 -0.055 0.000 2.546 79 F HA 0.515 5.042 4.527 -0.001 0.000 0.320 79 F C 0.154 175.920 175.800 -0.057 0.000 1.076 79 F CA -0.770 57.198 58.000 -0.053 0.000 0.928 79 F CB 2.421 41.411 39.000 -0.016 0.000 1.189 79 F HN 0.142 nan 8.300 nan 0.000 0.465 80 T N 2.946 117.566 114.554 0.111 0.000 2.772 80 T HA 0.567 4.915 4.350 -0.003 0.000 0.288 80 T C -0.677 174.034 174.700 0.018 0.000 0.994 80 T CA -0.503 61.626 62.100 0.047 0.000 0.951 80 T CB 1.021 69.903 68.868 0.022 0.000 0.933 80 T HN 0.238 nan 8.240 nan 0.000 0.447 81 V N 3.519 123.372 119.914 -0.101 0.000 2.513 81 V HA 0.397 4.516 4.120 -0.003 0.000 0.299 81 V C 0.207 176.102 176.094 -0.331 0.000 1.035 81 V CA -0.948 61.178 62.300 -0.291 0.000 0.889 81 V CB 1.991 33.425 31.823 -0.647 0.000 0.988 81 V HN 0.795 nan 8.190 nan 0.000 0.440 82 E N 2.990 123.025 120.200 -0.275 0.000 2.130 82 E HA 0.410 4.758 4.350 -0.003 0.000 0.284 82 E C -1.443 175.020 176.600 -0.228 0.000 1.018 82 E CA -0.279 56.035 56.400 -0.144 0.000 0.817 82 E CB 1.001 30.691 29.700 -0.017 0.000 1.078 82 E HN 0.452 nan 8.360 nan 0.000 0.396 83 F N 1.195 121.251 119.950 0.177 0.000 2.397 83 F HA 0.245 4.773 4.527 0.001 0.000 0.331 83 F C 0.844 176.887 175.800 0.404 0.000 1.090 83 F CA -0.657 57.484 58.000 0.235 0.000 1.065 83 F CB 1.591 40.691 39.000 0.166 0.000 1.184 83 F HN 0.216 nan 8.300 nan 0.000 0.499 84 S N 1.383 117.472 115.700 0.648 0.000 2.536 84 S HA 0.850 5.319 4.470 -0.003 0.000 0.298 84 S C -1.215 173.624 174.600 0.399 0.000 1.083 84 S CA -0.795 57.665 58.200 0.434 0.000 0.995 84 S CB 1.819 65.154 63.200 0.227 0.000 1.058 84 S HN 0.654 nan 8.310 nan 0.000 0.488 85 V N 1.197 121.120 119.914 0.014 0.000 2.841 85 V HA 0.877 4.996 4.120 -0.003 0.000 0.310 85 V C -0.983 174.910 176.094 -0.334 0.000 1.090 85 V CA -0.121 61.979 62.300 -0.333 0.000 0.930 85 V CB 2.117 33.514 31.823 -0.710 0.000 1.014 85 V HN 1.233 nan 8.190 nan 0.000 0.425 86 S N 2.935 118.390 115.700 -0.409 0.000 2.548 86 S HA 0.500 4.969 4.470 -0.003 0.000 0.276 86 S C -0.404 173.946 174.600 -0.416 0.000 1.129 86 S CA -0.041 57.954 58.200 -0.342 0.000 0.931 86 S CB 1.818 64.837 63.200 -0.302 0.000 1.068 86 S HN 1.017 nan 8.310 nan 0.000 0.480 87 D N 2.451 122.680 120.400 -0.285 0.000 2.342 87 D HA 0.186 4.825 4.640 -0.003 0.000 0.221 87 D C 0.618 176.878 176.300 -0.065 0.000 1.101 87 D CA 0.016 53.903 54.000 -0.189 0.000 0.837 87 D CB -0.493 40.250 40.800 -0.096 0.000 0.938 87 D HN 0.738 nan 8.370 nan 0.000 0.508 88 H N -1.202 117.825 119.070 -0.073 0.000 3.636 88 H HA -0.170 4.384 4.556 -0.004 0.000 0.179 88 H C 0.595 175.902 175.328 -0.036 0.000 0.968 88 H CA 1.502 57.522 56.048 -0.047 0.000 1.220 88 H CB -1.344 28.395 29.762 -0.039 0.000 1.023 88 H HN 0.375 nan 8.280 nan 0.000 0.366 89 Q N 0.215 120.036 119.800 0.036 0.000 2.431 89 Q HA 0.357 4.696 4.340 -0.003 0.000 0.244 89 Q C 1.328 177.322 176.000 -0.010 0.000 0.880 89 Q CA 0.700 56.513 55.803 0.017 0.000 0.954 89 Q CB 1.783 30.530 28.738 0.014 0.000 1.105 89 Q HN 0.357 nan 8.270 nan 0.000 0.558 90 G N -0.490 108.288 108.800 -0.037 0.000 2.733 90 G HA2 0.587 4.546 3.960 -0.003 0.000 0.288 90 G HA3 0.587 4.546 3.960 -0.003 0.000 0.288 90 G C -1.588 173.267 174.900 -0.074 0.000 1.373 90 G CA -0.444 44.629 45.100 -0.044 0.000 0.895 90 G HN -0.068 nan 8.290 nan 0.000 0.479 91 V N 0.996 120.875 119.914 -0.058 0.000 2.483 91 V HA 0.457 4.576 4.120 -0.003 0.000 0.297 91 V C -0.262 175.803 176.094 -0.048 0.000 1.027 91 V CA -0.505 61.756 62.300 -0.065 0.000 0.855 91 V CB 1.243 33.045 31.823 -0.034 0.000 0.995 91 V HN 0.597 nan 8.190 nan 0.000 0.424 92 I N 3.031 123.555 120.570 -0.076 0.000 2.607 92 I HA 0.601 4.770 4.170 -0.003 0.000 0.305 92 I C 0.075 176.204 176.117 0.019 0.000 0.995 92 I CA -0.192 61.077 61.300 -0.053 0.000 1.148 92 I CB 2.353 40.288 38.000 -0.108 0.000 1.323 92 I HN 0.598 nan 8.210 nan 0.000 0.461 93 T N 5.433 120.038 114.554 0.084 0.000 2.952 93 T HA 0.548 4.896 4.350 -0.003 0.000 0.305 93 T C -0.959 173.850 174.700 0.183 0.000 1.064 93 T CA -0.523 61.685 62.100 0.181 0.000 1.008 93 T CB 1.162 70.097 68.868 0.112 0.000 1.078 93 T HN 0.574 nan 8.240 nan 0.000 0.459 94 R N 2.748 123.395 120.500 0.244 0.000 2.651 94 R HA 0.469 4.807 4.340 -0.003 0.000 0.278 94 R C -0.965 175.450 176.300 0.193 0.000 1.010 94 R CA -0.964 55.188 56.100 0.086 0.000 0.896 94 R CB 2.127 32.256 30.300 -0.285 0.000 1.211 94 R HN 0.500 nan 8.270 nan 0.000 0.456 95 K N 1.476 121.984 120.400 0.181 0.000 2.130 95 K HA 0.456 4.774 4.320 -0.003 0.000 0.268 95 K C -0.879 175.903 176.600 0.303 0.000 0.983 95 K CA -0.614 55.779 56.287 0.176 0.000 0.893 95 K CB 2.232 34.787 32.500 0.093 0.000 1.066 95 K HN 0.161 nan 8.250 nan 0.000 0.450 96 V N 2.409 122.450 119.914 0.211 0.000 2.823 96 V HA 0.324 4.442 4.120 -0.003 0.000 0.312 96 V C -1.342 174.784 176.094 0.054 0.000 1.072 96 V CA -0.876 61.525 62.300 0.169 0.000 0.937 96 V CB 2.026 33.898 31.823 0.082 0.000 1.013 96 V HN 0.775 nan 8.190 nan 0.000 0.430 97 N N 5.259 124.004 118.700 0.075 0.000 2.455 97 N HA 0.593 5.332 4.740 -0.003 0.000 0.280 97 N C -0.937 174.615 175.510 0.070 0.000 1.055 97 N CA -0.288 52.802 53.050 0.068 0.000 0.961 97 N CB 1.404 39.935 38.487 0.075 0.000 1.121 97 N HN 0.602 nan 8.380 nan 0.000 0.476 98 I N 1.971 122.581 120.570 0.067 0.000 2.382 98 I HA 0.171 4.340 4.170 -0.003 0.000 0.285 98 I C -0.420 175.793 176.117 0.159 0.000 1.007 98 I CA -0.745 60.597 61.300 0.070 0.000 1.142 98 I CB 1.554 39.538 38.000 -0.025 0.000 1.289 98 I HN 0.368 nan 8.210 nan 0.000 0.453 99 Q N 5.690 125.592 119.800 0.171 0.000 2.274 99 Q HA 0.313 4.651 4.340 -0.003 0.000 0.256 99 Q C -0.816 175.263 176.000 0.132 0.000 0.927 99 Q CA -0.357 55.529 55.803 0.138 0.000 0.939 99 Q CB 1.726 30.549 28.738 0.140 0.000 1.201 99 Q HN 0.537 nan 8.270 nan 0.000 0.426 100 V N 4.101 124.089 119.914 0.123 0.000 2.368 100 V HA 0.783 4.901 4.120 -0.003 0.000 0.266 100 V C 0.253 176.387 176.094 0.066 0.000 1.045 100 V CA 0.006 62.370 62.300 0.105 0.000 0.899 100 V CB 0.391 32.294 31.823 0.134 0.000 1.006 100 V HN 0.789 nan 8.190 nan 0.000 0.470 101 G N 4.690 113.525 108.800 0.058 0.000 2.483 101 G HA2 0.509 4.468 3.960 -0.003 0.000 0.248 101 G HA3 0.509 4.468 3.960 -0.003 0.000 0.248 101 G C 0.319 175.238 174.900 0.031 0.000 1.248 101 G CA -0.027 45.099 45.100 0.043 0.000 0.838 101 G HN 1.374 nan 8.290 nan 0.000 0.566 102 G N -1.119 107.694 108.800 0.022 0.000 2.448 102 G HA2 0.515 4.473 3.960 -0.003 0.000 0.285 102 G HA3 0.515 4.473 3.960 -0.003 0.000 0.285 102 G C -0.955 173.952 174.900 0.012 0.000 1.176 102 G CA -0.295 44.814 45.100 0.015 0.000 0.852 102 G HN 0.743 nan 8.290 nan 0.000 0.530 103 V N 0.867 120.786 119.914 0.009 0.000 2.971 103 V HA 0.261 4.380 4.120 -0.003 0.000 0.309 103 V C -0.461 175.633 176.094 0.001 0.000 1.130 103 V CA -1.121 61.182 62.300 0.006 0.000 0.964 103 V CB 2.318 34.146 31.823 0.009 0.000 1.029 103 V HN 0.809 nan 8.190 nan 0.000 0.427 104 N N 3.065 121.763 118.700 -0.003 0.000 2.434 104 N HA 0.106 4.844 4.740 -0.003 0.000 0.273 104 N C 0.146 175.652 175.510 -0.007 0.000 1.210 104 N CA 0.027 53.072 53.050 -0.009 0.000 0.992 104 N CB 0.303 38.782 38.487 -0.013 0.000 1.355 104 N HN 0.727 nan 8.380 nan 0.000 0.495 105 D N 0.530 120.928 120.400 -0.005 0.000 2.513 105 D HA 0.101 4.739 4.640 -0.003 0.000 0.222 105 D C -0.851 175.446 176.300 -0.005 0.000 1.210 105 D CA -0.316 53.683 54.000 -0.002 0.000 0.825 105 D CB -0.493 40.310 40.800 0.006 0.000 1.037 105 D HN 0.252 nan 8.370 nan 0.000 0.506 106 N N 0.392 119.084 118.700 -0.013 0.000 2.346 106 N HA 0.567 5.305 4.740 -0.003 0.000 0.289 106 N C -0.940 174.549 175.510 -0.034 0.000 1.027 106 N CA -0.595 52.443 53.050 -0.020 0.000 0.864 106 N CB 2.168 40.644 38.487 -0.019 0.000 1.370 106 N HN 0.176 nan 8.380 nan 0.000 0.481 107 A N 2.604 125.402 122.820 -0.037 0.000 2.371 107 A HA 0.513 4.831 4.320 -0.003 0.000 0.257 107 A C -2.212 175.318 177.584 -0.089 0.000 1.089 107 A CA -1.066 50.938 52.037 -0.054 0.000 0.794 107 A CB -0.108 18.870 19.000 -0.036 0.000 1.029 107 A HN 0.436 nan 8.150 nan 0.000 0.488 108 P HA 0.183 nan 4.420 nan 0.000 0.268 108 P C -0.180 176.969 177.300 -0.252 0.000 1.208 108 P CA 0.342 63.314 63.100 -0.214 0.000 0.777 108 P CB 0.594 32.105 31.700 -0.316 0.000 0.875 109 T N 1.789 116.183 114.554 -0.267 0.000 2.890 109 T HA 0.528 4.876 4.350 -0.003 0.000 0.295 109 T C -0.744 173.720 174.700 -0.394 0.000 0.993 109 T CA -0.729 61.213 62.100 -0.264 0.000 0.979 109 T CB -0.303 68.463 68.868 -0.169 0.000 0.967 109 T HN -0.047 nan 8.240 nan 0.000 0.441 110 F N 4.347 124.189 119.950 -0.179 0.000 2.471 110 F HA 0.389 4.915 4.527 -0.002 0.000 0.353 110 F C 1.540 177.148 175.800 -0.320 0.000 1.113 110 F CA 0.005 57.943 58.000 -0.104 0.000 1.262 110 F CB 0.666 39.654 39.000 -0.020 0.000 1.146 110 F HN 0.532 nan 8.300 nan 0.000 0.578 111 H N 2.153 121.427 119.070 0.340 0.000 2.670 111 H HA 0.278 4.833 4.556 -0.003 0.000 0.361 111 H C 0.008 175.495 175.328 0.266 0.000 1.169 111 H CA -0.765 55.412 56.048 0.216 0.000 1.198 111 H CB 1.516 31.370 29.762 0.154 0.000 1.700 111 H HN 0.573 nan 8.280 nan 0.000 0.542 112 N N 0.788 119.661 118.700 0.288 0.000 2.776 112 N HA -0.191 4.547 4.740 -0.003 0.000 0.249 112 N C -0.156 175.488 175.510 0.224 0.000 1.111 112 N CA 0.601 53.807 53.050 0.259 0.000 0.711 112 N CB -0.990 37.671 38.487 0.289 0.000 1.065 112 N HN 0.672 nan 8.380 nan 0.000 0.556 113 Q N 0.517 120.264 119.800 -0.090 0.000 2.382 113 Q HA 0.385 4.723 4.340 -0.003 0.000 0.229 113 Q C -1.605 174.342 176.000 -0.089 0.000 1.006 113 Q CA -1.007 54.587 55.803 -0.348 0.000 0.916 113 Q CB 0.446 28.895 28.738 -0.482 0.000 1.235 113 Q HN 0.160 nan 8.270 nan 0.000 0.512 114 P HA 0.050 nan 4.420 nan 0.000 0.277 114 P C -1.500 175.820 177.300 0.033 0.000 1.240 114 P CA 0.036 63.058 63.100 -0.130 0.000 0.798 114 P CB 0.425 32.083 31.700 -0.069 0.000 0.979 115 Y N 0.336 120.627 120.300 -0.015 0.000 2.425 115 Y HA 0.370 4.918 4.550 -0.003 0.000 0.347 115 Y C 0.994 176.741 175.900 -0.254 0.000 0.976 115 Y CA -0.439 57.634 58.100 -0.045 0.000 1.190 115 Y CB 1.265 39.666 38.460 -0.098 0.000 1.136 115 Y HN 0.307 nan 8.280 nan 0.000 0.517 116 S N 3.265 118.916 115.700 -0.081 0.000 2.548 116 S HA 0.646 5.114 4.470 -0.003 0.000 0.276 116 S C -1.750 172.741 174.600 -0.183 0.000 1.129 116 S CA -0.639 57.456 58.200 -0.175 0.000 0.931 116 S CB 1.686 64.852 63.200 -0.056 0.000 1.068 116 S HN 0.409 nan 8.310 nan 0.000 0.480 117 V N 5.635 125.410 119.914 -0.232 0.000 2.733 117 V HA 0.631 4.749 4.120 -0.003 0.000 0.306 117 V C -1.382 174.678 176.094 -0.056 0.000 1.084 117 V CA -0.781 61.462 62.300 -0.096 0.000 0.905 117 V CB 1.954 33.721 31.823 -0.092 0.000 1.010 117 V HN 0.959 nan 8.190 nan 0.000 0.424 118 R N 7.004 127.506 120.500 0.002 0.000 2.265 118 R HA 0.762 5.101 4.340 -0.003 0.000 0.319 118 R C -0.571 175.753 176.300 0.041 0.000 1.006 118 R CA -0.399 55.712 56.100 0.017 0.000 0.880 118 R CB 1.296 31.611 30.300 0.025 0.000 1.077 118 R HN 0.779 nan 8.270 nan 0.000 0.454 119 I N -0.831 119.772 120.570 0.055 0.000 2.686 119 I HA 0.568 4.737 4.170 -0.003 0.000 0.295 119 I C -2.698 173.469 176.117 0.083 0.000 1.114 119 I CA -3.178 58.166 61.300 0.074 0.000 1.038 119 I CB 2.672 40.730 38.000 0.096 0.000 1.238 119 I HN 0.377 nan 8.210 nan 0.000 0.420 120 P HA 0.098 nan 4.420 nan 0.000 0.272 120 P C 0.064 177.414 177.300 0.084 0.000 1.223 120 P CA 0.014 63.156 63.100 0.071 0.000 0.784 120 P CB 0.902 32.628 31.700 0.043 0.000 0.923 121 E N 1.812 122.070 120.200 0.097 0.000 2.204 121 E HA -0.241 4.107 4.350 -0.003 0.000 0.194 121 E C 1.157 177.798 176.600 0.068 0.000 0.989 121 E CA 1.459 57.919 56.400 0.100 0.000 0.824 121 E CB -0.935 28.844 29.700 0.131 0.000 0.756 121 E HN 0.582 nan 8.360 nan 0.000 0.477 122 N N 0.559 119.290 118.700 0.050 0.000 2.521 122 N HA -0.062 4.676 4.740 -0.003 0.000 0.188 122 N C -0.315 175.217 175.510 0.037 0.000 1.146 122 N CA 0.168 53.240 53.050 0.036 0.000 0.893 122 N CB -0.075 38.426 38.487 0.024 0.000 0.975 122 N HN -0.140 nan 8.380 nan 0.000 0.451 123 T N 3.245 117.828 114.554 0.048 0.000 2.792 123 T HA 0.065 4.413 4.350 -0.003 0.000 0.286 123 T C -2.272 172.450 174.700 0.037 0.000 0.970 123 T CA -0.694 61.436 62.100 0.049 0.000 1.187 123 T CB 0.659 69.570 68.868 0.072 0.000 0.915 123 T HN 0.225 nan 8.240 nan 0.000 0.529 124 P HA 0.126 nan 4.420 nan 0.000 0.268 124 P C 0.050 177.358 177.300 0.014 0.000 1.205 124 P CA -0.629 62.483 63.100 0.019 0.000 0.771 124 P CB 0.193 31.903 31.700 0.018 0.000 0.858 125 V N 0.208 120.122 119.914 0.001 0.000 2.681 125 V HA 0.267 4.386 4.120 -0.003 0.000 0.306 125 V C 1.481 177.578 176.094 0.004 0.000 1.077 125 V CA 0.701 62.995 62.300 -0.010 0.000 1.224 125 V CB -0.979 30.831 31.823 -0.021 0.000 0.879 125 V HN 1.020 nan 8.190 nan 0.000 0.494 126 G N 2.663 111.470 108.800 0.012 0.000 2.213 126 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.226 126 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.226 126 G C 0.245 175.166 174.900 0.035 0.000 0.992 126 G CA -0.024 45.089 45.100 0.022 0.000 0.632 126 G HN 1.159 nan 8.290 nan 0.000 0.511 127 T N 4.678 119.258 114.554 0.044 0.000 2.779 127 T HA 0.502 4.851 4.350 -0.003 0.000 0.296 127 T C -2.111 172.634 174.700 0.075 0.000 0.938 127 T CA -0.386 61.746 62.100 0.053 0.000 1.119 127 T CB 1.918 70.820 68.868 0.057 0.000 0.891 127 T HN 0.256 nan 8.240 nan 0.000 0.526 128 P HA 0.233 nan 4.420 nan 0.000 0.276 128 P C 0.445 177.792 177.300 0.078 0.000 1.243 128 P CA -0.295 62.846 63.100 0.067 0.000 0.768 128 P CB 0.588 32.308 31.700 0.033 0.000 0.856 129 I N -0.249 120.390 120.570 0.115 0.000 4.403 129 I HA 0.500 4.668 4.170 -0.003 0.000 0.331 129 I C -0.373 175.871 176.117 0.212 0.000 1.327 129 I CA -0.107 61.276 61.300 0.138 0.000 1.175 129 I CB 0.383 38.474 38.000 0.152 0.000 1.165 129 I HN 0.071 nan 8.210 nan 0.000 0.413 130 F N 1.786 121.706 119.950 -0.049 0.000 2.690 130 F HA 0.550 5.076 4.527 -0.003 0.000 0.311 130 F C -1.704 174.008 175.800 -0.146 0.000 1.111 130 F CA -0.975 56.961 58.000 -0.106 0.000 1.003 130 F CB 2.051 40.967 39.000 -0.141 0.000 1.283 130 F HN -0.271 nan 8.300 nan 0.000 0.442 131 I N 5.743 125.907 120.570 -0.678 0.000 2.339 131 I HA 0.412 4.580 4.170 -0.003 0.000 0.290 131 I C -0.525 175.174 176.117 -0.697 0.000 0.994 131 I CA -0.871 60.116 61.300 -0.522 0.000 1.191 131 I CB 1.144 38.904 38.000 -0.401 0.000 1.343 131 I HN 0.204 nan 8.210 nan 0.000 0.458 132 V N 7.054 126.691 119.914 -0.461 0.000 2.539 132 V HA 0.392 4.510 4.120 -0.003 0.000 0.292 132 V C 0.286 176.237 176.094 -0.239 0.000 1.045 132 V CA -0.635 61.426 62.300 -0.398 0.000 0.945 132 V CB 1.878 33.541 31.823 -0.267 0.000 0.993 132 V HN 0.782 nan 8.190 nan 0.000 0.464 133 N N 2.987 121.771 118.700 0.140 0.000 2.461 133 N HA 0.641 5.379 4.740 -0.003 0.000 0.284 133 N C -1.064 174.732 175.510 0.478 0.000 1.049 133 N CA -0.291 52.927 53.050 0.280 0.000 0.889 133 N CB 1.898 40.503 38.487 0.196 0.000 1.365 133 N HN 0.776 nan 8.380 nan 0.000 0.499 134 A N 2.173 125.233 122.820 0.401 0.000 2.355 134 A HA 0.644 4.963 4.320 -0.003 0.000 0.317 134 A C -0.028 177.593 177.584 0.062 0.000 1.094 134 A CA -0.528 51.519 52.037 0.016 0.000 0.764 134 A CB 1.168 19.840 19.000 -0.546 0.000 1.230 134 A HN 0.618 nan 8.150 nan 0.000 0.448 135 T N -0.910 113.696 114.554 0.087 0.000 2.950 135 T HA 0.737 5.085 4.350 -0.003 0.000 0.288 135 T C -1.108 173.583 174.700 -0.016 0.000 1.035 135 T CA -0.619 61.530 62.100 0.081 0.000 1.028 135 T CB 1.908 70.896 68.868 0.201 0.000 1.109 135 T HN 0.515 nan 8.240 nan 0.000 0.514 136 D N 1.455 121.841 120.400 -0.024 0.000 2.613 136 D HA 0.281 4.919 4.640 -0.003 0.000 0.230 136 D C -2.117 174.169 176.300 -0.024 0.000 1.365 136 D CA -1.714 52.259 54.000 -0.044 0.000 0.976 136 D CB 2.389 43.139 40.800 -0.082 0.000 1.415 136 D HN 0.308 nan 8.370 nan 0.000 0.589 137 P HA 0.089 nan 4.420 nan 0.000 0.241 137 P C -0.001 177.292 177.300 -0.012 0.000 1.191 137 P CA -0.000 63.096 63.100 -0.007 0.000 0.771 137 P CB 0.661 32.362 31.700 0.002 0.000 0.929 138 D N 0.447 120.837 120.400 -0.018 0.000 2.368 138 D HA 0.081 4.719 4.640 -0.003 0.000 0.240 138 D C 0.579 176.868 176.300 -0.018 0.000 1.169 138 D CA 0.039 54.029 54.000 -0.016 0.000 0.906 138 D CB 0.690 41.479 40.800 -0.020 0.000 1.187 138 D HN -0.098 nan 8.370 nan 0.000 0.435 139 L N 0.721 121.935 121.223 -0.014 0.000 2.436 139 L HA 0.317 4.656 4.340 -0.003 0.000 0.265 139 L C 1.596 178.456 176.870 -0.016 0.000 1.168 139 L CA 0.697 55.528 54.840 -0.014 0.000 0.815 139 L CB 0.025 42.078 42.059 -0.010 0.000 1.109 139 L HN 0.757 nan 8.230 nan 0.000 0.462 140 G N 2.182 110.972 108.800 -0.017 0.000 2.578 140 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.275 140 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.275 140 G C 0.991 175.878 174.900 -0.022 0.000 1.271 140 G CA 0.654 45.744 45.100 -0.017 0.000 0.941 140 G HN 1.185 nan 8.290 nan 0.000 0.564 141 A N -0.852 121.955 122.820 -0.021 0.000 1.986 141 A HA 0.140 4.459 4.320 -0.003 0.000 0.220 141 A C 2.845 180.408 177.584 -0.034 0.000 1.171 141 A CA 2.777 54.798 52.037 -0.027 0.000 0.640 141 A CB -1.027 17.959 19.000 -0.022 0.000 0.811 141 A HN 2.312 nan 8.150 nan 0.000 0.451 142 G N -1.438 107.345 108.800 -0.030 0.000 2.679 142 G HA2 0.255 4.214 3.960 -0.003 0.000 0.212 142 G HA3 0.255 4.214 3.960 -0.003 0.000 0.212 142 G C 0.938 175.812 174.900 -0.042 0.000 1.137 142 G CA 0.925 46.005 45.100 -0.034 0.000 0.787 142 G HN 0.851 nan 8.290 nan 0.000 0.534 143 G N -0.633 108.142 108.800 -0.041 0.000 3.774 143 G HA2 0.372 4.331 3.960 -0.003 0.000 0.287 143 G HA3 0.372 4.331 3.960 -0.003 0.000 0.287 143 G C -0.011 174.855 174.900 -0.055 0.000 1.030 143 G CA 0.265 45.338 45.100 -0.046 0.000 0.824 143 G HN 0.310 nan 8.290 nan 0.000 0.518 144 S N 0.639 116.300 115.700 -0.066 0.000 2.566 144 S HA 0.529 4.998 4.470 -0.003 0.000 0.324 144 S C -0.114 174.417 174.600 -0.115 0.000 1.081 144 S CA -0.579 57.578 58.200 -0.072 0.000 1.105 144 S CB 1.026 64.195 63.200 -0.051 0.000 0.981 144 S HN 0.635 nan 8.310 nan 0.000 0.464 145 V N 5.221 125.034 119.914 -0.168 0.000 2.716 145 V HA 0.737 4.856 4.120 -0.003 0.000 0.304 145 V C -0.963 174.902 176.094 -0.383 0.000 1.053 145 V CA -0.679 61.436 62.300 -0.308 0.000 0.984 145 V CB 1.562 33.126 31.823 -0.431 0.000 1.021 145 V HN 0.763 nan 8.190 nan 0.000 0.467 146 L N 5.639 126.604 121.223 -0.430 0.000 2.457 146 L HA 0.547 4.885 4.340 -0.003 0.000 0.266 146 L C -1.296 175.405 176.870 -0.283 0.000 0.979 146 L CA -0.290 54.386 54.840 -0.273 0.000 0.857 146 L CB 1.305 43.285 42.059 -0.132 0.000 1.213 146 L HN 0.885 nan 8.230 nan 0.000 0.418 147 Y N 2.262 122.544 120.300 -0.030 0.000 2.307 147 Y HA 0.572 5.120 4.550 -0.002 0.000 0.324 147 Y C 0.951 176.807 175.900 -0.073 0.000 1.238 147 Y CA -0.070 58.006 58.100 -0.040 0.000 1.280 147 Y CB 1.698 40.123 38.460 -0.057 0.000 1.248 147 Y HN 0.623 nan 8.280 nan 0.000 0.508 148 S N 0.699 116.437 115.700 0.063 0.000 2.595 148 S HA 0.607 5.076 4.470 -0.003 0.000 0.270 148 S C -1.681 172.879 174.600 -0.066 0.000 1.145 148 S CA -1.116 57.071 58.200 -0.023 0.000 0.825 148 S CB 0.707 63.938 63.200 0.051 0.000 1.107 148 S HN 0.264 nan 8.310 nan 0.000 0.461 149 F N 1.535 121.553 119.950 0.114 0.000 2.394 149 F HA 0.651 5.177 4.527 -0.003 0.000 0.340 149 F C 0.703 176.554 175.800 0.084 0.000 1.105 149 F CA -0.111 57.947 58.000 0.096 0.000 1.124 149 F CB 1.585 40.639 39.000 0.089 0.000 1.145 149 F HN 0.758 nan 8.300 nan 0.000 0.505 150 Q N 5.955 125.936 119.800 0.303 0.000 2.444 150 Q HA 0.334 4.672 4.340 -0.003 0.000 0.251 150 Q C -2.745 173.343 176.000 0.147 0.000 0.939 150 Q CA -2.008 53.904 55.803 0.182 0.000 0.740 150 Q CB 2.014 30.838 28.738 0.142 0.000 1.308 150 Q HN 0.286 nan 8.270 nan 0.000 0.461 151 P HA 0.294 nan 4.420 nan 0.000 0.274 151 P C -2.623 174.764 177.300 0.145 0.000 1.256 151 P CA -1.261 61.906 63.100 0.112 0.000 0.795 151 P CB -0.070 31.678 31.700 0.079 0.000 1.038 152 P HA 0.073 nan 4.420 nan 0.000 0.268 152 P C -0.126 177.220 177.300 0.076 0.000 1.208 152 P CA 0.282 63.475 63.100 0.155 0.000 0.777 152 P CB 0.268 32.038 31.700 0.116 0.000 0.875 153 S N 1.914 117.629 115.700 0.026 0.000 2.454 153 S HA 0.460 4.929 4.470 -0.003 0.000 0.306 153 S C -1.647 172.938 174.600 -0.024 0.000 1.100 153 S CA -1.842 56.342 58.200 -0.026 0.000 1.087 153 S CB 0.532 63.626 63.200 -0.177 0.000 1.019 153 S HN 0.263 nan 8.310 nan 0.000 0.480 154 P HA 0.110 nan 4.420 nan 0.000 0.231 154 P C 0.591 177.598 177.300 -0.488 0.000 1.168 154 P CA 0.710 63.648 63.100 -0.269 0.000 0.779 154 P CB -0.010 31.474 31.700 -0.360 0.000 0.844 155 F N -1.486 118.265 119.950 -0.330 0.000 2.656 155 F HA 0.254 4.779 4.527 -0.003 0.000 0.291 155 F C 0.958 176.158 175.800 -0.999 0.000 1.122 155 F CA 0.298 57.863 58.000 -0.725 0.000 1.427 155 F CB -0.020 38.320 39.000 -1.100 0.000 1.125 155 F HN -0.283 nan 8.300 nan 0.000 0.583 156 F N -0.517 119.371 119.950 -0.104 0.000 2.588 156 F HA 0.711 5.237 4.527 -0.003 0.000 0.314 156 F C -0.131 175.731 175.800 0.103 0.000 1.069 156 F CA -1.639 56.319 58.000 -0.069 0.000 0.931 156 F CB 1.302 40.152 39.000 -0.250 0.000 1.260 156 F HN -0.294 nan 8.300 nan 0.000 0.465 157 A N 2.396 125.489 122.820 0.456 0.000 2.435 157 A HA 0.842 5.160 4.320 -0.003 0.000 0.304 157 A C -1.674 176.146 177.584 0.393 0.000 1.064 157 A CA -0.702 51.595 52.037 0.433 0.000 0.727 157 A CB 1.555 20.677 19.000 0.204 0.000 1.284 157 A HN 0.848 nan 8.150 nan 0.000 0.415 158 I N 1.146 121.788 120.570 0.120 0.000 2.433 158 I HA 0.364 4.532 4.170 -0.003 0.000 0.292 158 I C -0.779 175.303 176.117 -0.058 0.000 1.001 158 I CA -0.593 60.624 61.300 -0.138 0.000 1.119 158 I CB 1.618 39.234 38.000 -0.639 0.000 1.289 158 I HN 0.820 nan 8.210 nan 0.000 0.438 159 D N 4.002 124.382 120.400 -0.033 0.000 2.383 159 D HA 0.050 4.689 4.640 -0.003 0.000 0.252 159 D C 1.264 177.603 176.300 0.065 0.000 1.166 159 D CA 0.328 54.336 54.000 0.013 0.000 0.879 159 D CB 1.254 42.058 40.800 0.006 0.000 1.164 159 D HN 0.568 nan 8.370 nan 0.000 0.462 160 S N 3.087 118.836 115.700 0.082 0.000 2.368 160 S HA -0.233 4.235 4.470 -0.003 0.000 0.225 160 S C 1.929 176.637 174.600 0.181 0.000 1.030 160 S CA 0.837 59.109 58.200 0.119 0.000 0.999 160 S CB -0.390 62.844 63.200 0.057 0.000 0.844 160 S HN 0.541 nan 8.310 nan 0.000 0.459 161 A N 1.938 124.835 122.820 0.128 0.000 1.935 161 A HA 0.217 4.535 4.320 -0.003 0.000 0.214 161 A C 2.342 180.040 177.584 0.189 0.000 1.178 161 A CA 0.664 52.773 52.037 0.121 0.000 0.640 161 A CB -0.179 18.857 19.000 0.059 0.000 0.825 161 A HN 0.554 nan 8.150 nan 0.000 0.447 162 R N -1.902 118.675 120.500 0.128 0.000 2.373 162 R HA 0.248 4.587 4.340 -0.003 0.000 0.221 162 R C 0.997 177.218 176.300 -0.132 0.000 0.893 162 R CA 0.535 56.661 56.100 0.043 0.000 1.049 162 R CB 0.333 30.633 30.300 0.000 0.000 1.119 162 R HN 0.637 nan 8.270 nan 0.000 0.535 163 G N 2.457 111.100 108.800 -0.261 0.000 2.198 163 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.260 163 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.260 163 G C 0.046 174.705 174.900 -0.402 0.000 1.025 163 G CA 0.043 44.694 45.100 -0.749 0.000 0.769 163 G HN 0.245 nan 8.290 nan 0.000 0.507 164 I N 0.536 120.985 120.570 -0.201 0.000 2.312 164 I HA 0.359 4.528 4.170 -0.003 0.000 0.291 164 I C 0.807 176.899 176.117 -0.040 0.000 1.031 164 I CA -0.710 60.522 61.300 -0.112 0.000 1.293 164 I CB 1.605 39.568 38.000 -0.062 0.000 1.403 164 I HN 0.006 nan 8.210 nan 0.000 0.484 165 V N 6.697 126.622 119.914 0.018 0.000 2.461 165 V HA 0.352 4.470 4.120 -0.003 0.000 0.275 165 V C 0.055 176.259 176.094 0.183 0.000 1.047 165 V CA 0.441 62.827 62.300 0.143 0.000 0.955 165 V CB 1.510 33.467 31.823 0.224 0.000 0.988 165 V HN 0.794 nan 8.190 nan 0.000 0.471 166 T N 5.437 120.130 114.554 0.232 0.000 2.861 166 T HA 0.491 4.840 4.350 -0.003 0.000 0.287 166 T C -0.730 174.117 174.700 0.244 0.000 1.003 166 T CA -0.353 61.860 62.100 0.189 0.000 0.977 166 T CB 1.502 70.438 68.868 0.114 0.000 0.996 166 T HN 0.597 nan 8.240 nan 0.000 0.448 167 V N 6.503 126.527 119.914 0.183 0.000 2.521 167 V HA 0.215 4.334 4.120 -0.003 0.000 0.286 167 V C 1.250 177.318 176.094 -0.044 0.000 1.034 167 V CA 0.322 62.637 62.300 0.025 0.000 1.045 167 V CB 0.507 32.336 31.823 0.009 0.000 0.974 167 V HN 0.826 nan 8.190 nan 0.000 0.480 168 I N 1.618 122.109 120.570 -0.132 0.000 4.081 168 I HA 0.499 4.667 4.170 -0.003 0.000 0.333 168 I C 0.295 176.329 176.117 -0.138 0.000 1.413 168 I CA 0.064 61.307 61.300 -0.095 0.000 1.110 168 I CB 0.279 38.242 38.000 -0.063 0.000 1.082 168 I HN 0.654 nan 8.210 nan 0.000 0.402 169 Q N 1.891 121.589 119.800 -0.169 0.000 2.386 169 Q HA 0.301 4.639 4.340 -0.003 0.000 0.274 169 Q C -1.263 174.716 176.000 -0.035 0.000 1.011 169 Q CA -0.578 55.139 55.803 -0.144 0.000 0.867 169 Q CB 2.122 30.672 28.738 -0.312 0.000 1.409 169 Q HN 0.311 nan 8.270 nan 0.000 0.395 170 E N 2.881 123.083 120.200 0.004 0.000 2.558 170 E HA -0.001 4.347 4.350 -0.003 0.000 0.255 170 E C -0.268 176.418 176.600 0.144 0.000 0.968 170 E CA 0.441 56.872 56.400 0.053 0.000 0.939 170 E CB 0.490 30.217 29.700 0.045 0.000 0.921 170 E HN 0.384 nan 8.360 nan 0.000 0.477 171 L N 2.481 123.763 121.223 0.097 0.000 2.466 171 L HA 0.233 4.571 4.340 -0.003 0.000 0.257 171 L C 0.394 177.322 176.870 0.095 0.000 1.189 171 L CA -0.104 54.789 54.840 0.089 0.000 0.813 171 L CB 0.434 42.526 42.059 0.055 0.000 1.118 171 L HN 0.531 nan 8.230 nan 0.000 0.471 172 D N -0.609 119.830 120.400 0.065 0.000 2.381 172 D HA 0.066 4.704 4.640 -0.003 0.000 0.245 172 D C 0.358 176.695 176.300 0.060 0.000 1.297 172 D CA -0.477 53.568 54.000 0.076 0.000 0.931 172 D CB 0.464 41.316 40.800 0.086 0.000 1.334 172 D HN 0.454 nan 8.370 nan 0.000 0.535 173 Y N 2.688 122.972 120.300 -0.026 0.000 2.096 173 Y HA -0.328 4.220 4.550 -0.002 0.000 0.278 173 Y C 1.526 177.391 175.900 -0.058 0.000 1.192 173 Y CA 2.295 60.367 58.100 -0.047 0.000 1.143 173 Y CB 0.399 38.838 38.460 -0.035 0.000 0.963 173 Y HN 0.382 nan 8.280 nan 0.000 0.505 174 E N -1.014 119.355 120.200 0.281 0.000 2.338 174 E HA -0.134 4.214 4.350 -0.003 0.000 0.197 174 E C 1.977 178.602 176.600 0.042 0.000 1.007 174 E CA 1.060 57.574 56.400 0.190 0.000 0.849 174 E CB -0.011 29.769 29.700 0.133 0.000 0.774 174 E HN 0.370 nan 8.360 nan 0.000 0.506 175 V N 0.075 119.984 119.914 -0.008 0.000 2.278 175 V HA -0.047 4.072 4.120 -0.003 0.000 0.238 175 V C 0.889 176.878 176.094 -0.176 0.000 1.039 175 V CA 1.242 63.507 62.300 -0.058 0.000 1.017 175 V CB 0.116 31.929 31.823 -0.016 0.000 0.657 175 V HN 0.127 nan 8.190 nan 0.000 0.462 176 T N 1.556 115.930 114.554 -0.299 0.000 2.809 176 T HA 0.347 4.695 4.350 -0.003 0.000 0.284 176 T C 0.311 174.659 174.700 -0.588 0.000 0.992 176 T CA -0.531 61.249 62.100 -0.532 0.000 0.957 176 T CB 1.632 69.932 68.868 -0.945 0.000 0.942 176 T HN 0.413 nan 8.240 nan 0.000 0.439 177 Q N 0.995 120.434 119.800 -0.601 0.000 2.282 177 Q HA 0.483 4.821 4.340 -0.003 0.000 0.206 177 Q C 0.140 175.864 176.000 -0.460 0.000 0.878 177 Q CA -0.314 55.058 55.803 -0.718 0.000 0.944 177 Q CB 0.708 28.896 28.738 -0.917 0.000 1.100 177 Q HN 0.676 nan 8.270 nan 0.000 0.509 178 A N 0.564 123.110 122.820 -0.457 0.000 2.518 178 A HA 0.570 4.888 4.320 -0.003 0.000 0.295 178 A C -1.862 175.499 177.584 -0.371 0.000 1.052 178 A CA -0.716 51.142 52.037 -0.298 0.000 0.824 178 A CB 0.474 19.351 19.000 -0.205 0.000 1.325 178 A HN 0.164 nan 8.150 nan 0.000 0.394 179 Y N 0.614 120.817 120.300 -0.162 0.000 2.352 179 Y HA 0.619 5.167 4.550 -0.003 0.000 0.326 179 Y C 0.656 176.456 175.900 -0.167 0.000 1.166 179 Y CA -0.283 57.727 58.100 -0.151 0.000 1.182 179 Y CB 1.754 40.138 38.460 -0.128 0.000 1.216 179 Y HN 0.637 nan 8.280 nan 0.000 0.474 180 Q N 2.802 122.615 119.800 0.021 0.000 2.607 180 Q HA 0.435 4.774 4.340 -0.003 0.000 0.247 180 Q C -1.542 174.444 176.000 -0.024 0.000 1.033 180 Q CA -0.019 55.766 55.803 -0.030 0.000 0.769 180 Q CB 0.406 29.121 28.738 -0.038 0.000 1.169 180 Q HN 0.600 nan 8.270 nan 0.000 0.508 181 L N 1.133 122.316 121.223 -0.067 0.000 2.357 181 L HA 0.665 5.003 4.340 -0.003 0.000 0.273 181 L C 0.307 177.202 176.870 0.042 0.000 1.080 181 L CA -0.816 53.989 54.840 -0.059 0.000 0.803 181 L CB 1.432 43.344 42.059 -0.245 0.000 1.174 181 L HN 0.438 nan 8.230 nan 0.000 0.443 182 T N -0.719 113.906 114.554 0.119 0.000 2.786 182 T HA 0.593 4.941 4.350 -0.003 0.000 0.283 182 T C -0.349 174.498 174.700 0.245 0.000 0.992 182 T CA -0.716 61.463 62.100 0.131 0.000 0.954 182 T CB 1.470 70.388 68.868 0.083 0.000 0.934 182 T HN 0.173 nan 8.240 nan 0.000 0.440 183 V N 3.508 123.542 119.914 0.199 0.000 2.686 183 V HA 0.460 4.578 4.120 -0.003 0.000 0.295 183 V C 0.385 176.631 176.094 0.255 0.000 1.057 183 V CA -0.848 61.571 62.300 0.200 0.000 1.012 183 V CB 1.288 33.201 31.823 0.150 0.000 1.006 183 V HN 1.047 nan 8.190 nan 0.000 0.477 184 N N 2.558 121.407 118.700 0.249 0.000 2.518 184 N HA 0.589 5.328 4.740 -0.003 0.000 0.254 184 N C -0.577 175.061 175.510 0.213 0.000 0.979 184 N CA -0.351 52.844 53.050 0.241 0.000 0.930 184 N CB 1.355 39.929 38.487 0.144 0.000 1.152 184 N HN 0.885 nan 8.380 nan 0.000 0.505 185 A N 2.711 125.668 122.820 0.228 0.000 2.276 185 A HA 0.541 4.859 4.320 -0.003 0.000 0.300 185 A C 0.240 177.740 177.584 -0.139 0.000 1.235 185 A CA -0.353 51.616 52.037 -0.112 0.000 0.867 185 A CB 0.157 18.903 19.000 -0.422 0.000 1.137 185 A HN 0.698 nan 8.150 nan 0.000 0.527 186 T N 0.097 114.553 114.554 -0.163 0.000 2.916 186 T HA 0.636 4.985 4.350 -0.003 0.000 0.292 186 T C -0.372 174.235 174.700 -0.156 0.000 1.055 186 T CA -0.448 61.578 62.100 -0.124 0.000 1.009 186 T CB 1.294 70.122 68.868 -0.066 0.000 1.118 186 T HN 0.678 nan 8.240 nan 0.000 0.497 187 D N 0.831 121.160 120.400 -0.118 0.000 2.433 187 D HA 0.257 4.895 4.640 -0.003 0.000 0.255 187 D C 0.221 176.476 176.300 -0.076 0.000 1.226 187 D CA -0.652 53.286 54.000 -0.103 0.000 1.015 187 D CB 0.478 41.229 40.800 -0.081 0.000 1.091 187 D HN 0.636 nan 8.370 nan 0.000 0.527 188 Q N -0.877 118.885 119.800 -0.062 0.000 2.211 188 Q HA 0.114 4.453 4.340 -0.003 0.000 0.301 188 Q C -0.851 175.130 176.000 -0.032 0.000 0.884 188 Q CA -0.384 55.392 55.803 -0.046 0.000 1.115 188 Q CB 0.522 29.233 28.738 -0.045 0.000 1.217 188 Q HN 0.480 nan 8.270 nan 0.000 0.451 189 D N 1.179 121.561 120.400 -0.030 0.000 2.412 189 D HA -0.037 4.602 4.640 -0.003 0.000 0.257 189 D C 0.472 176.762 176.300 -0.017 0.000 1.217 189 D CA 0.472 54.459 54.000 -0.021 0.000 0.897 189 D CB 0.939 41.727 40.800 -0.019 0.000 1.132 189 D HN 0.129 nan 8.370 nan 0.000 0.493 190 K N 1.525 121.917 120.400 -0.013 0.000 2.152 190 K HA -0.137 4.182 4.320 -0.003 0.000 0.206 190 K C 1.945 178.541 176.600 -0.007 0.000 1.048 190 K CA 1.769 58.051 56.287 -0.010 0.000 0.933 190 K CB 0.156 32.651 32.500 -0.007 0.000 0.721 190 K HN 0.532 nan 8.250 nan 0.000 0.447 191 T N -1.478 113.073 114.554 -0.007 0.000 2.988 191 T HA 0.100 4.448 4.350 -0.003 0.000 0.240 191 T C 0.925 175.622 174.700 -0.005 0.000 1.014 191 T CA -0.027 62.070 62.100 -0.004 0.000 1.155 191 T CB 0.071 68.938 68.868 -0.003 0.000 0.872 191 T HN -0.040 nan 8.240 nan 0.000 0.440 192 R N 2.535 123.031 120.500 -0.006 0.000 2.651 192 R HA 0.383 4.721 4.340 -0.003 0.000 0.282 192 R C -2.867 173.426 176.300 -0.011 0.000 1.565 192 R CA -1.798 54.298 56.100 -0.007 0.000 1.661 192 R CB 1.290 31.588 30.300 -0.005 0.000 1.189 192 R HN 0.402 nan 8.270 nan 0.000 0.621 193 P HA 0.158 nan 4.420 nan 0.000 0.274 193 P C -0.561 176.727 177.300 -0.019 0.000 1.237 193 P CA -0.215 62.873 63.100 -0.021 0.000 0.793 193 P CB 1.380 33.067 31.700 -0.022 0.000 0.977 194 L N 0.893 122.099 121.223 -0.029 0.000 2.333 194 L HA 0.641 4.979 4.340 -0.003 0.000 0.263 194 L C 0.209 177.056 176.870 -0.037 0.000 1.014 194 L CA -0.423 54.402 54.840 -0.026 0.000 0.820 194 L CB 2.178 44.221 42.059 -0.027 0.000 1.352 194 L HN 0.564 nan 8.230 nan 0.000 0.421 195 S N -0.488 115.198 115.700 -0.024 0.000 2.547 195 S HA 0.788 5.257 4.470 -0.003 0.000 0.270 195 S C -1.038 173.570 174.600 0.013 0.000 1.150 195 S CA -0.720 57.468 58.200 -0.020 0.000 0.850 195 S CB 2.094 65.293 63.200 -0.000 0.000 1.118 195 S HN 0.485 nan 8.310 nan 0.000 0.461 196 T N 2.102 116.678 114.554 0.036 0.000 2.906 196 T HA 0.638 4.987 4.350 -0.003 0.000 0.295 196 T C -0.777 174.125 174.700 0.337 0.000 1.061 196 T CA -0.783 61.401 62.100 0.141 0.000 1.000 196 T CB 1.093 70.022 68.868 0.102 0.000 1.103 196 T HN 0.654 nan 8.240 nan 0.000 0.486 197 L N 1.471 122.883 121.223 0.314 0.000 2.334 197 L HA 0.892 5.230 4.340 -0.003 0.000 0.273 197 L C -0.156 176.770 176.870 0.092 0.000 1.013 197 L CA -1.124 53.865 54.840 0.248 0.000 0.816 197 L CB 1.623 43.754 42.059 0.120 0.000 1.278 197 L HN 0.802 nan 8.230 nan 0.000 0.431 198 A N 1.880 124.577 122.820 -0.205 0.000 2.455 198 A HA 0.521 4.840 4.320 -0.003 0.000 0.300 198 A C -1.155 176.293 177.584 -0.227 0.000 1.040 198 A CA -0.616 51.107 52.037 -0.522 0.000 0.697 198 A CB 1.578 19.646 19.000 -1.552 0.000 1.265 198 A HN 0.728 nan 8.150 nan 0.000 0.407 199 N N 0.824 119.424 118.700 -0.168 0.000 2.529 199 N HA 0.508 5.246 4.740 -0.003 0.000 0.278 199 N C -0.869 174.626 175.510 -0.025 0.000 1.146 199 N CA -0.148 52.859 53.050 -0.072 0.000 0.980 199 N CB 0.736 39.181 38.487 -0.072 0.000 1.124 199 N HN 0.614 nan 8.380 nan 0.000 0.458 200 L N 2.516 123.726 121.223 -0.021 0.000 2.343 200 L HA 0.634 4.973 4.340 -0.003 0.000 0.278 200 L C -0.900 175.869 176.870 -0.169 0.000 0.996 200 L CA -0.843 53.938 54.840 -0.098 0.000 0.831 200 L CB 1.123 43.124 42.059 -0.096 0.000 1.232 200 L HN 0.676 nan 8.230 nan 0.000 0.413 201 A N 6.966 129.667 122.820 -0.199 0.000 2.279 201 A HA 0.565 4.883 4.320 -0.003 0.000 0.306 201 A C -0.426 177.012 177.584 -0.244 0.000 1.300 201 A CA -0.349 51.581 52.037 -0.177 0.000 0.925 201 A CB -0.014 18.911 19.000 -0.125 0.000 1.152 201 A HN 0.700 nan 8.150 nan 0.000 0.544 202 I N 4.879 125.314 120.570 -0.224 0.000 2.330 202 I HA 0.308 4.477 4.170 -0.003 0.000 0.286 202 I C -0.089 175.998 176.117 -0.051 0.000 1.025 202 I CA -0.249 60.924 61.300 -0.211 0.000 1.197 202 I CB 1.007 38.747 38.000 -0.433 0.000 1.358 202 I HN 0.703 nan 8.210 nan 0.000 0.467 203 I N 6.051 126.590 120.570 -0.051 0.000 2.354 203 I HA 0.515 4.683 4.170 -0.003 0.000 0.292 203 I C -0.798 175.316 176.117 -0.005 0.000 0.989 203 I CA -0.554 60.720 61.300 -0.044 0.000 1.188 203 I CB 1.255 39.221 38.000 -0.055 0.000 1.342 203 I HN 0.279 nan 8.210 nan 0.000 0.457 204 I N 5.901 126.449 120.570 -0.038 0.000 2.428 204 I HA 0.397 4.566 4.170 -0.003 0.000 0.296 204 I C 0.613 176.785 176.117 0.091 0.000 0.985 204 I CA -0.186 61.125 61.300 0.018 0.000 1.260 204 I CB 1.406 39.385 38.000 -0.036 0.000 1.389 204 I HN 0.749 nan 8.210 nan 0.000 0.484 205 T N 0.622 115.286 114.554 0.184 0.000 2.887 205 T HA 0.610 4.958 4.350 -0.003 0.000 0.288 205 T C -0.924 173.883 174.700 0.178 0.000 1.021 205 T CA -0.728 61.505 62.100 0.222 0.000 1.000 205 T CB 2.456 71.381 68.868 0.094 0.000 1.034 205 T HN 0.503 nan 8.240 nan 0.000 0.467 206 D N 2.089 122.479 120.400 -0.018 0.000 2.336 206 D HA 0.393 5.031 4.640 -0.003 0.000 0.248 206 D C 0.233 176.274 176.300 -0.432 0.000 1.326 206 D CA -0.644 53.192 54.000 -0.275 0.000 0.973 206 D CB 0.904 41.328 40.800 -0.626 0.000 1.255 206 D HN 0.316 nan 8.370 nan 0.000 0.558 207 L N 1.954 122.992 121.223 -0.309 0.000 2.202 207 L HA 0.249 4.588 4.340 -0.003 0.000 0.205 207 L C 0.993 177.614 176.870 -0.415 0.000 1.083 207 L CA 0.845 55.471 54.840 -0.356 0.000 0.790 207 L CB -0.334 41.639 42.059 -0.143 0.000 0.942 207 L HN 0.365 nan 8.230 nan 0.000 0.452 208 E N -0.118 119.933 120.200 -0.250 0.000 1.852 208 E HA 0.101 4.450 4.350 -0.003 0.000 0.276 208 E C -0.233 176.280 176.600 -0.145 0.000 1.163 208 E CA -0.032 56.289 56.400 -0.132 0.000 1.117 208 E CB -0.374 29.287 29.700 -0.064 0.000 1.124 208 E HN 0.300 nan 8.360 nan 0.000 0.458 209 H N 0.000 119.010 119.070 -0.099 0.000 2.539 209 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 209 H CA 0.000 55.968 56.048 -0.133 0.000 1.023 209 H CB 0.000 29.698 29.762 -0.107 0.000 1.292 209 H HN 0.000 nan 8.280 nan 0.000 0.496