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 1ks7_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.097 176.117 -0.033 0.000 1.063 1 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 1 I CB 0.000 37.817 38.000 -0.306 0.000 1.214 2 T N 2.089 116.620 114.554 -0.038 0.000 2.771 2 T HA 0.821 5.171 4.350 -0.000 0.000 0.291 2 T C 0.180 174.866 174.700 -0.023 0.000 0.954 2 T CA 0.329 62.421 62.100 -0.014 0.000 1.045 2 T CB 0.864 69.726 68.868 -0.010 0.000 0.917 2 T HN 1.205 nan 8.240 nan 0.000 0.484 3 G N 1.832 110.633 108.800 0.001 0.000 2.494 3 G HA2 0.517 4.477 3.960 -0.000 0.000 0.308 3 G HA3 0.517 4.477 3.960 -0.000 0.000 0.308 3 G C -1.200 173.728 174.900 0.048 0.000 1.263 3 G CA -0.687 44.417 45.100 0.008 0.000 0.840 3 G HN 0.547 nan 8.290 nan 0.000 0.479 4 T N 1.387 115.996 114.554 0.092 0.000 2.767 4 T HA 0.580 4.930 4.350 -0.000 0.000 0.284 4 T C 0.235 175.020 174.700 0.143 0.000 0.973 4 T CA -0.098 62.075 62.100 0.122 0.000 0.996 4 T CB 1.288 70.258 68.868 0.172 0.000 0.927 4 T HN 0.468 nan 8.240 nan 0.000 0.456 5 S N 2.679 118.439 115.700 0.100 0.000 2.531 5 S HA 0.489 4.959 4.470 -0.000 0.000 0.279 5 S C 0.532 175.199 174.600 0.111 0.000 1.305 5 S CA -0.395 57.860 58.200 0.093 0.000 1.058 5 S CB 0.864 64.093 63.200 0.048 0.000 0.899 5 S HN 0.804 nan 8.310 nan 0.000 0.493 6 T N 1.748 116.383 114.554 0.136 0.000 2.647 6 T HA 0.628 4.978 4.350 -0.000 0.000 0.295 6 T C -1.664 173.101 174.700 0.107 0.000 1.126 6 T CA -0.505 61.673 62.100 0.130 0.000 1.040 6 T CB 0.996 69.979 68.868 0.192 0.000 1.472 6 T HN 0.293 nan 8.240 nan 0.000 0.500 7 V N 1.439 121.402 119.914 0.082 0.000 2.577 7 V HA 0.777 4.897 4.120 -0.000 0.000 0.303 7 V C 0.734 176.851 176.094 0.038 0.000 1.042 7 V CA -0.404 61.929 62.300 0.055 0.000 0.872 7 V CB 1.256 33.100 31.823 0.034 0.000 0.998 7 V HN 1.088 nan 8.190 nan 0.000 0.423 8 G N 2.036 110.862 108.800 0.044 0.000 2.705 8 G HA2 0.739 4.699 3.960 -0.000 0.000 0.299 8 G HA3 0.739 4.699 3.960 -0.000 0.000 0.299 8 G C -1.315 173.594 174.900 0.015 0.000 1.315 8 G CA -0.753 44.378 45.100 0.052 0.000 1.045 8 G HN 0.747 nan 8.290 nan 0.000 0.517 9 V N -0.964 118.959 119.914 0.014 0.000 2.925 9 V HA 0.963 5.083 4.120 -0.000 0.000 0.311 9 V C 0.137 176.035 176.094 -0.327 0.000 1.104 9 V CA 0.555 62.802 62.300 -0.088 0.000 0.954 9 V CB 1.792 33.625 31.823 0.016 0.000 1.022 9 V HN 1.591 nan 8.190 nan 0.000 0.427 10 G N 4.779 113.294 108.800 -0.476 0.000 2.606 10 G HA2 0.604 4.564 3.960 -0.000 0.000 0.300 10 G HA3 0.604 4.564 3.960 -0.000 0.000 0.300 10 G C -1.780 172.850 174.900 -0.450 0.000 1.360 10 G CA -0.974 43.662 45.100 -0.773 0.000 0.783 10 G HN 0.730 nan 8.290 nan 0.000 0.484 11 R N -0.586 119.744 120.500 -0.283 0.000 2.599 11 R HA 0.597 4.937 4.340 -0.000 0.000 0.295 11 R C 0.405 176.638 176.300 -0.111 0.000 0.963 11 R CA -0.454 55.612 56.100 -0.057 0.000 0.883 11 R CB 2.136 32.533 30.300 0.162 0.000 1.171 11 R HN 0.724 nan 8.270 nan 0.000 0.450 12 G N 0.326 109.046 108.800 -0.133 0.000 2.535 12 G HA2 0.194 4.154 3.960 -0.000 0.000 0.282 12 G HA3 0.194 4.154 3.960 -0.000 0.000 0.282 12 G C 1.028 175.892 174.900 -0.060 0.000 1.350 12 G CA -0.611 44.400 45.100 -0.147 0.000 1.039 12 G HN 0.317 nan 8.290 nan 0.000 0.509 13 V N -0.052 119.835 119.914 -0.045 0.000 2.392 13 V HA -0.134 3.986 4.120 -0.000 0.000 0.249 13 V C 2.477 178.586 176.094 0.025 0.000 1.059 13 V CA 1.390 63.692 62.300 0.004 0.000 1.051 13 V CB -0.577 31.257 31.823 0.018 0.000 0.658 13 V HN 0.449 nan 8.190 nan 0.000 0.455 14 L N 0.195 121.431 121.223 0.022 0.000 2.612 14 L HA 0.304 4.644 4.340 -0.000 0.000 0.230 14 L C 1.693 178.573 176.870 0.018 0.000 1.140 14 L CA 0.760 55.615 54.840 0.025 0.000 0.896 14 L CB -0.519 41.557 42.059 0.029 0.000 1.065 14 L HN 0.563 nan 8.230 nan 0.000 0.447 15 G N 0.555 109.365 108.800 0.016 0.000 2.159 15 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.256 15 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.256 15 G C -0.017 174.894 174.900 0.017 0.000 0.977 15 G CA 0.299 45.415 45.100 0.027 0.000 0.652 15 G HN 0.548 nan 8.290 nan 0.000 0.531 16 D N 0.153 120.545 120.400 -0.013 0.000 2.255 16 D HA 0.425 5.065 4.640 -0.000 0.000 0.249 16 D C 0.221 176.488 176.300 -0.055 0.000 1.078 16 D CA -0.387 53.593 54.000 -0.034 0.000 0.896 16 D CB 1.166 41.931 40.800 -0.058 0.000 1.194 16 D HN 0.437 nan 8.370 nan 0.000 0.429 17 Q N 1.038 120.822 119.800 -0.027 0.000 2.261 17 Q HA 0.279 4.619 4.340 -0.000 0.000 0.252 17 Q C -0.584 175.343 176.000 -0.122 0.000 0.915 17 Q CA -0.629 55.166 55.803 -0.013 0.000 0.915 17 Q CB 0.779 29.571 28.738 0.090 0.000 1.204 17 Q HN 0.571 nan 8.270 nan 0.000 0.421 18 K N 2.270 122.555 120.400 -0.192 0.000 2.556 18 K HA 0.419 4.739 4.320 -0.000 0.000 0.274 18 K C -1.295 175.194 176.600 -0.185 0.000 0.966 18 K CA -0.962 55.159 56.287 -0.276 0.000 0.865 18 K CB 1.058 33.162 32.500 -0.660 0.000 1.444 18 K HN 0.477 nan 8.250 nan 0.000 0.433 19 N N 1.791 120.442 118.700 -0.081 0.000 2.498 19 N HA 0.465 5.205 4.740 -0.000 0.000 0.287 19 N C -0.194 175.344 175.510 0.046 0.000 1.097 19 N CA -0.423 52.619 53.050 -0.014 0.000 0.973 19 N CB 1.227 39.730 38.487 0.027 0.000 1.153 19 N HN 0.580 nan 8.380 nan 0.000 0.472 20 I N -1.369 119.198 120.570 -0.006 0.000 2.730 20 I HA 0.469 4.639 4.170 -0.000 0.000 0.298 20 I C -0.529 175.600 176.117 0.021 0.000 1.089 20 I CA -1.085 60.227 61.300 0.021 0.000 1.041 20 I CB 1.972 39.913 38.000 -0.098 0.000 1.235 20 I HN 0.056 nan 8.210 nan 0.000 0.423 21 N N 4.031 122.762 118.700 0.053 0.000 2.430 21 N HA 0.330 5.070 4.740 -0.000 0.000 0.265 21 N C -0.231 175.350 175.510 0.117 0.000 1.100 21 N CA 0.072 53.156 53.050 0.056 0.000 0.961 21 N CB 1.612 40.094 38.487 -0.009 0.000 1.075 21 N HN 0.879 nan 8.380 nan 0.000 0.478 22 T N -1.407 113.213 114.554 0.110 0.000 2.858 22 T HA 0.596 4.946 4.350 -0.000 0.000 0.285 22 T C -0.167 174.651 174.700 0.197 0.000 1.052 22 T CA -0.706 61.487 62.100 0.155 0.000 1.009 22 T CB 1.726 70.744 68.868 0.249 0.000 1.241 22 T HN 0.173 nan 8.240 nan 0.000 0.542 23 T N 1.412 116.122 114.554 0.260 0.000 2.848 23 T HA 0.479 4.829 4.350 -0.000 0.000 0.285 23 T C -1.917 172.989 174.700 0.343 0.000 0.995 23 T CA -0.454 61.793 62.100 0.245 0.000 0.970 23 T CB 0.930 69.890 68.868 0.153 0.000 0.976 23 T HN 0.622 nan 8.240 nan 0.000 0.441 24 Y N 2.292 122.650 120.300 0.097 0.000 2.328 24 Y HA 0.611 5.161 4.550 -0.000 0.000 0.337 24 Y C -0.018 175.867 175.900 -0.024 0.000 1.008 24 Y CA -0.817 57.229 58.100 -0.090 0.000 1.129 24 Y CB 1.299 39.619 38.460 -0.234 0.000 1.185 24 Y HN 0.581 nan 8.280 nan 0.000 0.476 25 S N 4.679 120.061 115.700 -0.530 0.000 2.548 25 S HA 0.356 4.826 4.470 -0.000 0.000 0.168 25 S C 0.056 174.439 174.600 -0.362 0.000 1.068 25 S CA 0.321 58.261 58.200 -0.434 0.000 1.129 25 S CB -0.370 62.780 63.200 -0.084 0.000 1.435 25 S HN 1.021 nan 8.310 nan 0.000 0.410 26 T N 1.832 115.940 114.554 -0.743 0.000 13.029 26 T HA -0.252 4.098 4.350 -0.000 0.000 0.417 26 T C -0.082 174.359 174.700 -0.431 0.000 1.457 26 T CA 2.038 63.868 62.100 -0.449 0.000 2.388 26 T CB -1.416 67.333 68.868 -0.198 0.000 2.799 26 T HN 0.652 nan 8.240 nan 0.000 0.661 27 Y N -0.454 119.702 120.300 -0.241 0.000 2.602 27 Y HA 0.634 5.184 4.550 -0.000 0.000 0.330 27 Y C -0.223 175.501 175.900 -0.293 0.000 1.114 27 Y CA -1.143 56.802 58.100 -0.258 0.000 1.182 27 Y CB 0.891 39.054 38.460 -0.496 0.000 1.305 27 Y HN 0.233 nan 8.280 nan 0.000 0.502 28 Y N 0.780 121.163 120.300 0.138 0.000 2.335 28 Y HA 0.371 4.921 4.550 -0.000 0.000 0.339 28 Y C -1.040 174.896 175.900 0.060 0.000 0.987 28 Y CA -0.755 57.475 58.100 0.218 0.000 1.140 28 Y CB 0.413 39.013 38.460 0.233 0.000 1.173 28 Y HN 0.377 nan 8.280 nan 0.000 0.486 29 Y N 2.269 122.773 120.300 0.340 0.000 2.457 29 Y HA 0.396 4.946 4.550 -0.000 0.000 0.333 29 Y C -0.000 175.967 175.900 0.112 0.000 1.119 29 Y CA -1.172 57.066 58.100 0.230 0.000 1.143 29 Y CB 1.133 39.668 38.460 0.125 0.000 1.230 29 Y HN 0.400 nan 8.280 nan 0.000 0.469 30 L N 3.319 124.631 121.223 0.148 0.000 2.384 30 L HA 0.195 4.535 4.340 -0.000 0.000 0.258 30 L C -0.326 176.410 176.870 -0.223 0.000 1.266 30 L CA 0.291 54.906 54.840 -0.374 0.000 1.162 30 L CB -0.350 41.335 42.059 -0.623 0.000 1.375 30 L HN 0.568 nan 8.230 nan 0.000 0.420 31 Q N 1.808 121.569 119.800 -0.064 0.000 2.294 31 Q HA 0.176 4.516 4.340 -0.000 0.000 0.264 31 Q C -1.369 174.569 176.000 -0.104 0.000 0.992 31 Q CA -0.702 54.993 55.803 -0.180 0.000 0.747 31 Q CB 2.130 30.750 28.738 -0.195 0.000 1.262 31 Q HN 0.258 nan 8.270 nan 0.000 0.452 32 D N 3.062 123.369 120.400 -0.155 0.000 2.396 32 D HA 0.176 4.816 4.640 -0.000 0.000 0.225 32 D C -0.077 176.075 176.300 -0.247 0.000 1.121 32 D CA -0.215 53.689 54.000 -0.159 0.000 0.853 32 D CB 0.902 41.538 40.800 -0.272 0.000 1.043 32 D HN 0.544 nan 8.370 nan 0.000 0.500 33 N N 1.899 120.504 118.700 -0.159 0.000 2.336 33 N HA -0.064 4.676 4.740 -0.000 0.000 0.189 33 N C 1.335 176.775 175.510 -0.118 0.000 1.113 33 N CA 0.312 53.283 53.050 -0.132 0.000 0.858 33 N CB 0.448 38.896 38.487 -0.066 0.000 0.970 33 N HN 0.535 nan 8.380 nan 0.000 0.471 34 T N -2.047 112.424 114.554 -0.138 0.000 3.088 34 T HA 0.153 4.503 4.350 -0.000 0.000 0.259 34 T C 0.785 175.372 174.700 -0.189 0.000 1.122 34 T CA 0.171 62.197 62.100 -0.124 0.000 1.095 34 T CB 0.244 69.052 68.868 -0.099 0.000 0.930 34 T HN -0.003 nan 8.240 nan 0.000 0.508 35 R N 1.030 121.337 120.500 -0.321 0.000 2.388 35 R HA 0.554 4.894 4.340 -0.000 0.000 0.314 35 R C 1.112 177.089 176.300 -0.537 0.000 0.959 35 R CA -0.179 55.549 56.100 -0.620 0.000 0.851 35 R CB 1.357 31.033 30.300 -1.040 0.000 1.168 35 R HN 0.349 nan 8.270 nan 0.000 0.472 36 G N 2.956 111.603 108.800 -0.254 0.000 2.614 36 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.303 36 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.303 36 G C 0.378 175.254 174.900 -0.040 0.000 1.270 36 G CA 0.239 45.316 45.100 -0.038 0.000 0.988 36 G HN 0.624 nan 8.290 nan 0.000 0.551 37 N N 3.192 121.898 118.700 0.010 0.000 2.434 37 N HA 0.390 5.130 4.740 -0.000 0.000 0.196 37 N C 1.011 176.603 175.510 0.137 0.000 1.183 37 N CA 1.732 54.821 53.050 0.066 0.000 0.849 37 N CB 0.107 38.644 38.487 0.083 0.000 0.992 37 N HN 1.883 nan 8.380 nan 0.000 0.460 38 G N 0.428 109.232 108.800 0.006 0.000 2.587 38 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 38 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 38 G C -1.176 173.672 174.900 -0.086 0.000 1.236 38 G CA -0.912 44.115 45.100 -0.123 0.000 0.820 38 G HN 0.092 nan 8.290 nan 0.000 0.645 39 I N 0.635 121.002 120.570 -0.338 0.000 2.418 39 I HA 0.560 4.730 4.170 -0.000 0.000 0.287 39 I C -0.555 175.436 176.117 -0.211 0.000 1.008 39 I CA -0.630 60.592 61.300 -0.129 0.000 1.104 39 I CB 1.459 39.303 38.000 -0.261 0.000 1.264 39 I HN 0.352 nan 8.210 nan 0.000 0.438 40 F N 3.331 123.392 119.950 0.185 0.000 2.507 40 F HA 0.489 5.016 4.527 0.000 0.000 0.325 40 F C 0.245 176.163 175.800 0.197 0.000 1.116 40 F CA -0.676 57.417 58.000 0.156 0.000 0.930 40 F CB 2.228 41.311 39.000 0.138 0.000 1.146 40 F HN 0.214 nan 8.300 nan 0.000 0.447 41 T N 2.589 117.267 114.554 0.206 0.000 2.792 41 T HA 0.509 4.859 4.350 -0.000 0.000 0.280 41 T C -1.184 173.590 174.700 0.123 0.000 0.990 41 T CA -0.643 61.592 62.100 0.226 0.000 0.960 41 T CB 0.657 69.592 68.868 0.112 0.000 0.939 41 T HN 0.239 nan 8.240 nan 0.000 0.439 42 Y N 0.900 121.386 120.300 0.309 0.000 2.528 42 Y HA 0.532 5.082 4.550 0.000 0.000 0.335 42 Y C 0.259 176.396 175.900 0.395 0.000 1.093 42 Y CA -1.445 56.849 58.100 0.324 0.000 1.134 42 Y CB 1.066 39.651 38.460 0.208 0.000 1.253 42 Y HN 0.464 nan 8.280 nan 0.000 0.478 43 D N 0.602 121.292 120.400 0.483 0.000 2.329 43 D HA 0.436 5.076 4.640 -0.000 0.000 0.232 43 D C 0.154 176.598 176.300 0.241 0.000 1.088 43 D CA -0.235 53.975 54.000 0.350 0.000 0.835 43 D CB 1.622 42.387 40.800 -0.058 0.000 1.078 43 D HN 0.665 nan 8.370 nan 0.000 0.495 44 A N 3.969 126.943 122.820 0.257 0.000 2.218 44 A HA 0.055 4.375 4.320 -0.000 0.000 0.209 44 A C 0.908 178.558 177.584 0.110 0.000 1.168 44 A CA 0.081 52.233 52.037 0.192 0.000 0.804 44 A CB -0.399 18.757 19.000 0.260 0.000 0.834 44 A HN 0.749 nan 8.150 nan 0.000 0.482 45 K N -1.985 118.446 120.400 0.052 0.000 3.012 45 K HA -0.289 4.031 4.320 -0.000 0.000 0.259 45 K C -0.459 176.102 176.600 -0.065 0.000 0.989 45 K CA 0.710 56.928 56.287 -0.115 0.000 0.728 45 K CB -2.162 30.301 32.500 -0.062 0.000 1.260 45 K HN 0.586 nan 8.250 nan 0.000 0.480 46 Y N -3.478 116.907 120.300 0.141 0.000 4.881 46 Y HA -0.346 4.204 4.550 -0.000 0.000 0.241 46 Y C 0.798 176.679 175.900 -0.033 0.000 0.985 46 Y CA 1.105 59.246 58.100 0.068 0.000 1.976 46 Y CB -1.545 36.953 38.460 0.062 0.000 1.528 46 Y HN 0.296 nan 8.280 nan 0.000 0.581 47 R N -0.140 120.404 120.500 0.073 0.000 2.705 47 R HA 0.658 4.998 4.340 -0.000 0.000 0.246 47 R C 1.384 177.580 176.300 -0.173 0.000 1.142 47 R CA 0.297 56.380 56.100 -0.028 0.000 1.114 47 R CB 0.287 30.592 30.300 0.009 0.000 1.256 47 R HN 0.213 nan 8.270 nan 0.000 0.536 48 T N -3.829 110.620 114.554 -0.175 0.000 3.054 48 T HA 0.039 4.389 4.350 -0.000 0.000 0.255 48 T C 0.571 175.320 174.700 0.082 0.000 1.035 48 T CA -0.370 61.609 62.100 -0.201 0.000 0.941 48 T CB -0.147 68.587 68.868 -0.223 0.000 1.026 48 T HN 0.604 nan 8.240 nan 0.000 0.533 49 T N 1.801 116.383 114.554 0.046 0.000 2.832 49 T HA 0.651 5.001 4.350 -0.000 0.000 0.296 49 T C -0.165 174.574 174.700 0.066 0.000 0.968 49 T CA -0.755 61.375 62.100 0.050 0.000 1.107 49 T CB 0.808 69.688 68.868 0.021 0.000 0.916 49 T HN 0.272 nan 8.240 nan 0.000 0.517 50 L N 4.503 125.746 121.223 0.032 0.000 2.330 50 L HA 0.463 4.803 4.340 -0.000 0.000 0.271 50 L C -1.036 175.773 176.870 -0.103 0.000 1.013 50 L CA -2.428 52.395 54.840 -0.028 0.000 0.816 50 L CB 2.326 44.350 42.059 -0.058 0.000 1.287 50 L HN 0.507 nan 8.230 nan 0.000 0.435 51 P HA 0.144 nan 4.420 nan 0.000 0.240 51 P C 0.556 177.794 177.300 -0.104 0.000 1.190 51 P CA 0.711 63.631 63.100 -0.299 0.000 0.781 51 P CB 1.044 32.258 31.700 -0.811 0.000 0.931 52 G N 0.046 108.838 108.800 -0.012 0.000 2.445 52 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 52 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 52 G C -0.977 174.049 174.900 0.211 0.000 1.217 52 G CA -0.340 44.827 45.100 0.111 0.000 1.002 52 G HN 0.231 nan 8.290 nan 0.000 0.574 53 S N -0.090 115.760 115.700 0.250 0.000 2.475 53 S HA 0.603 5.073 4.470 -0.000 0.000 0.298 53 S C 0.079 174.853 174.600 0.290 0.000 1.119 53 S CA -0.459 57.885 58.200 0.240 0.000 1.085 53 S CB 1.716 64.959 63.200 0.071 0.000 1.028 53 S HN 1.197 nan 8.310 nan 0.000 0.489 54 L N 4.278 125.620 121.223 0.199 0.000 2.540 54 L HA 0.076 4.416 4.340 -0.000 0.000 0.276 54 L C -0.009 176.952 176.870 0.151 0.000 1.212 54 L CA 0.144 54.927 54.840 -0.095 0.000 0.893 54 L CB -0.006 42.010 42.059 -0.071 0.000 1.138 54 L HN 0.752 nan 8.230 nan 0.000 0.491 55 W N 7.010 128.309 121.300 -0.003 0.000 2.489 55 W HA 0.352 5.012 4.660 -0.000 0.000 0.327 55 W C -0.467 176.083 176.519 0.051 0.000 1.436 55 W CA -0.141 57.234 57.345 0.051 0.000 1.315 55 W CB 0.348 29.818 29.460 0.018 0.000 1.373 55 W HN 0.738 nan 8.180 nan 0.000 0.557 56 A N 5.213 127.936 122.820 -0.161 0.000 2.342 56 A HA 0.477 4.797 4.320 -0.000 0.000 0.323 56 A C -1.416 176.055 177.584 -0.189 0.000 1.125 56 A CA -0.571 51.227 52.037 -0.399 0.000 0.785 56 A CB 1.561 20.062 19.000 -0.830 0.000 1.221 56 A HN 0.594 nan 8.150 nan 0.000 0.463 57 D N 0.934 121.351 120.400 0.029 0.000 2.819 57 D HA 0.604 5.244 4.640 -0.000 0.000 0.232 57 D C 0.702 177.160 176.300 0.262 0.000 1.160 57 D CA 0.175 54.229 54.000 0.089 0.000 0.858 57 D CB 1.986 42.710 40.800 -0.125 0.000 1.610 57 D HN 0.469 nan 8.370 nan 0.000 0.481 58 A N 2.610 125.564 122.820 0.223 0.000 1.970 58 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 58 A C 1.121 178.835 177.584 0.218 0.000 1.170 58 A CA 1.513 53.698 52.037 0.247 0.000 0.645 58 A CB -0.123 18.965 19.000 0.148 0.000 0.816 58 A HN 0.683 nan 8.150 nan 0.000 0.447 59 D N -3.873 116.533 120.400 0.009 0.000 2.503 59 D HA 0.085 4.725 4.640 -0.000 0.000 0.218 59 D C 0.351 176.327 176.300 -0.540 0.000 1.183 59 D CA 0.115 54.024 54.000 -0.151 0.000 0.827 59 D CB -0.589 40.148 40.800 -0.106 0.000 1.034 59 D HN 0.125 nan 8.370 nan 0.000 0.510 60 N N 0.171 118.441 118.700 -0.716 0.000 2.782 60 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 60 N C -1.181 174.075 175.510 -0.424 0.000 1.101 60 N CA 0.779 53.395 53.050 -0.723 0.000 0.764 60 N CB -1.119 36.628 38.487 -1.232 0.000 1.122 60 N HN 0.546 nan 8.380 nan 0.000 0.561 61 Q N -0.393 119.071 119.800 -0.559 0.000 2.325 61 Q HA 0.408 4.748 4.340 -0.000 0.000 0.270 61 Q C -0.865 174.798 176.000 -0.563 0.000 1.020 61 Q CA -0.453 55.156 55.803 -0.324 0.000 0.785 61 Q CB 0.785 29.508 28.738 -0.026 0.000 1.259 61 Q HN 0.221 nan 8.270 nan 0.000 0.452 62 F N 2.276 121.955 119.950 -0.451 0.000 2.389 62 F HA 0.329 4.856 4.527 -0.000 0.000 0.327 62 F C -0.081 175.445 175.800 -0.458 0.000 1.204 62 F CA -0.443 57.354 58.000 -0.338 0.000 1.209 62 F CB 0.218 39.022 39.000 -0.328 0.000 1.460 62 F HN 0.546 nan 8.300 nan 0.000 0.537 63 F N 0.620 120.631 119.950 0.102 0.000 2.678 63 F HA 0.443 4.970 4.527 -0.000 0.000 0.305 63 F C 1.371 177.223 175.800 0.087 0.000 1.090 63 F CA -0.591 57.453 58.000 0.073 0.000 1.272 63 F CB -0.204 38.816 39.000 0.033 0.000 1.060 63 F HN 0.217 nan 8.300 nan 0.000 0.576 64 A N 0.215 123.183 122.820 0.247 0.000 2.371 64 A HA 0.382 4.702 4.320 -0.000 0.000 0.257 64 A C 1.558 179.286 177.584 0.241 0.000 1.089 64 A CA 0.347 52.525 52.037 0.234 0.000 0.794 64 A CB 0.276 19.423 19.000 0.245 0.000 1.029 64 A HN 0.333 nan 8.150 nan 0.000 0.488 65 S N 1.064 116.901 115.700 0.228 0.000 2.383 65 S HA -0.266 4.204 4.470 -0.000 0.000 0.229 65 S C 1.655 176.436 174.600 0.302 0.000 1.030 65 S CA 1.893 60.228 58.200 0.224 0.000 1.002 65 S CB -0.744 62.577 63.200 0.201 0.000 0.829 65 S HN 0.837 nan 8.310 nan 0.000 0.467 66 Y N 2.848 123.295 120.300 0.244 0.000 2.421 66 Y HA -0.053 4.497 4.550 -0.000 0.000 0.292 66 Y C 1.422 177.633 175.900 0.518 0.000 1.136 66 Y CA 1.475 59.788 58.100 0.355 0.000 1.255 66 Y CB -0.327 38.274 38.460 0.235 0.000 0.991 66 Y HN 0.248 nan 8.280 nan 0.000 0.552 67 D N -0.368 120.276 120.400 0.406 0.000 2.234 67 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 67 D C 2.306 178.536 176.300 -0.117 0.000 0.962 67 D CA 0.977 55.095 54.000 0.197 0.000 0.855 67 D CB -0.530 40.433 40.800 0.272 0.000 0.951 67 D HN 0.413 nan 8.370 nan 0.000 0.500 68 A N 2.059 124.864 122.820 -0.025 0.000 1.896 68 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 68 A C -0.147 177.313 177.584 -0.208 0.000 1.206 68 A CA 1.835 53.813 52.037 -0.098 0.000 0.647 68 A CB -1.682 17.315 19.000 -0.006 0.000 0.828 68 A HN 0.210 nan 8.150 nan 0.000 0.455 69 P HA -0.073 nan 4.420 nan 0.000 0.217 69 P C 1.662 178.717 177.300 -0.408 0.000 1.150 69 P CA 1.821 64.732 63.100 -0.315 0.000 0.832 69 P CB -0.107 31.344 31.700 -0.414 0.000 0.787 70 A N -0.666 121.808 122.820 -0.576 0.000 1.898 70 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 70 A C 2.311 179.541 177.584 -0.590 0.000 1.181 70 A CA 1.504 53.107 52.037 -0.723 0.000 0.620 70 A CB -1.654 16.395 19.000 -1.585 0.000 0.819 70 A HN -0.002 nan 8.150 nan 0.000 0.442 71 V N 0.747 120.318 119.914 -0.571 0.000 2.287 71 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 71 V C 2.200 178.074 176.094 -0.366 0.000 1.053 71 V CA 2.455 64.461 62.300 -0.490 0.000 1.027 71 V CB -0.754 30.813 31.823 -0.427 0.000 0.646 71 V HN 0.500 nan 8.190 nan 0.000 0.447 72 D N -0.009 120.177 120.400 -0.358 0.000 2.149 72 D HA -0.057 4.583 4.640 -0.000 0.000 0.201 72 D C 2.219 178.360 176.300 -0.264 0.000 0.972 72 D CA 1.503 55.264 54.000 -0.397 0.000 0.835 72 D CB -0.304 40.356 40.800 -0.232 0.000 0.966 72 D HN 0.425 nan 8.370 nan 0.000 0.476 73 A N 0.247 122.917 122.820 -0.249 0.000 1.902 73 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 73 A C 2.047 179.609 177.584 -0.037 0.000 1.181 73 A CA 1.821 53.733 52.037 -0.208 0.000 0.623 73 A CB -0.793 18.055 19.000 -0.253 0.000 0.818 73 A HN 0.269 nan 8.150 nan 0.000 0.443 74 H N -2.426 116.534 119.070 -0.185 0.000 2.326 74 H HA -0.140 4.416 4.556 -0.000 0.000 0.301 74 H C 1.861 177.117 175.328 -0.120 0.000 1.081 74 H CA 2.178 58.134 56.048 -0.153 0.000 1.334 74 H CB -0.415 29.190 29.762 -0.262 0.000 1.385 74 H HN 0.553 nan 8.280 nan 0.000 0.504 75 Y N -0.411 119.737 120.300 -0.253 0.000 2.163 75 Y HA -0.274 4.276 4.550 -0.000 0.000 0.288 75 Y C 1.682 177.465 175.900 -0.195 0.000 1.136 75 Y CA 1.690 59.603 58.100 -0.311 0.000 1.147 75 Y CB -0.442 37.743 38.460 -0.458 0.000 0.987 75 Y HN 0.231 nan 8.280 nan 0.000 0.509 76 Y N -0.413 119.939 120.300 0.087 0.000 2.352 76 Y HA -0.047 4.503 4.550 -0.000 0.000 0.292 76 Y C 2.510 178.412 175.900 0.003 0.000 1.136 76 Y CA 0.466 58.593 58.100 0.044 0.000 1.227 76 Y CB -1.256 37.242 38.460 0.062 0.000 0.991 76 Y HN 0.252 nan 8.280 nan 0.000 0.545 77 A N -0.021 122.871 122.820 0.121 0.000 1.930 77 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 77 A C 2.639 180.260 177.584 0.063 0.000 1.175 77 A CA 1.594 53.701 52.037 0.118 0.000 0.627 77 A CB -1.303 17.752 19.000 0.091 0.000 0.815 77 A HN 0.431 nan 8.150 nan 0.000 0.443 78 G N -0.488 108.252 108.800 -0.100 0.000 2.402 78 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 78 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 78 G C 1.493 176.383 174.900 -0.017 0.000 1.162 78 G CA 1.210 46.223 45.100 -0.146 0.000 0.777 78 G HN 0.301 nan 8.290 nan 0.000 0.539 79 V N 1.106 120.991 119.914 -0.048 0.000 2.343 79 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 79 V C 3.155 179.374 176.094 0.209 0.000 1.051 79 V CA 2.338 64.695 62.300 0.096 0.000 1.036 79 V CB -0.931 30.981 31.823 0.149 0.000 0.654 79 V HN 0.388 nan 8.190 nan 0.000 0.451 80 T N -0.845 113.828 114.554 0.198 0.000 2.777 80 T HA -0.224 4.126 4.350 -0.000 0.000 0.266 80 T C 1.755 176.634 174.700 0.299 0.000 1.040 80 T CA 1.961 64.197 62.100 0.226 0.000 1.141 80 T CB -0.389 68.623 68.868 0.241 0.000 0.868 80 T HN 0.589 nan 8.240 nan 0.000 0.444 81 Y N 2.461 122.850 120.300 0.147 0.000 2.181 81 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 81 Y C 1.941 177.888 175.900 0.078 0.000 1.146 81 Y CA 1.462 59.633 58.100 0.118 0.000 1.164 81 Y CB -0.445 38.038 38.460 0.039 0.000 0.982 81 Y HN 0.114 nan 8.280 nan 0.000 0.515 82 D N -0.822 119.742 120.400 0.273 0.000 2.117 82 D HA -0.234 4.406 4.640 -0.000 0.000 0.197 82 D C 1.925 178.164 176.300 -0.102 0.000 0.987 82 D CA 1.685 55.778 54.000 0.155 0.000 0.829 82 D CB -0.872 40.080 40.800 0.253 0.000 0.961 82 D HN 0.522 nan 8.370 nan 0.000 0.460 83 Y N 0.515 120.594 120.300 -0.369 0.000 2.097 83 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 83 Y C 2.123 177.677 175.900 -0.576 0.000 1.152 83 Y CA 1.619 59.201 58.100 -0.864 0.000 1.136 83 Y CB -0.725 37.242 38.460 -0.822 0.000 0.975 83 Y HN -0.053 nan 8.280 nan 0.000 0.498 84 Y N 0.716 120.799 120.300 -0.361 0.000 2.224 84 Y HA -0.206 4.344 4.550 -0.000 0.000 0.289 84 Y C 2.679 178.292 175.900 -0.478 0.000 1.146 84 Y CA 2.063 59.914 58.100 -0.416 0.000 1.182 84 Y CB -0.480 37.830 38.460 -0.250 0.000 0.983 84 Y HN 0.172 nan 8.280 nan 0.000 0.524 85 K N -0.056 120.141 120.400 -0.339 0.000 2.031 85 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 85 K C 1.692 178.130 176.600 -0.271 0.000 1.049 85 K CA 1.450 57.544 56.287 -0.323 0.000 0.939 85 K CB -0.043 32.243 32.500 -0.356 0.000 0.717 85 K HN 0.205 nan 8.250 nan 0.000 0.438 86 N N 0.305 118.837 118.700 -0.280 0.000 2.216 86 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 86 N C 1.787 177.089 175.510 -0.346 0.000 1.017 86 N CA 1.127 54.039 53.050 -0.230 0.000 0.861 86 N CB 0.030 38.453 38.487 -0.106 0.000 0.986 86 N HN 0.042 nan 8.380 nan 0.000 0.428 87 V N 0.387 119.926 119.914 -0.626 0.000 2.599 87 V HA -0.033 4.087 4.120 -0.000 0.000 0.245 87 V C 1.205 176.746 176.094 -0.922 0.000 1.046 87 V CA 1.113 62.914 62.300 -0.831 0.000 1.065 87 V CB -0.268 30.759 31.823 -1.326 0.000 0.703 87 V HN 0.348 nan 8.190 nan 0.000 0.464 88 H N -0.778 117.932 119.070 -0.599 0.000 2.893 88 H HA 0.254 4.810 4.556 -0.000 0.000 0.270 88 H C 0.933 176.016 175.328 -0.409 0.000 1.095 88 H CA 0.246 55.920 56.048 -0.623 0.000 1.186 88 H CB 0.092 29.162 29.762 -1.154 0.000 1.562 88 H HN 0.466 nan 8.280 nan 0.000 0.536 89 N N 1.500 120.060 118.700 -0.234 0.000 2.735 89 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 89 N C -0.327 175.113 175.510 -0.117 0.000 1.083 89 N CA 0.303 53.263 53.050 -0.150 0.000 0.703 89 N CB -0.805 37.624 38.487 -0.097 0.000 1.005 89 N HN 0.373 nan 8.380 nan 0.000 0.550 90 R N 0.687 121.100 120.500 -0.145 0.000 2.387 90 R HA 0.430 4.770 4.340 -0.000 0.000 0.314 90 R C -0.499 175.670 176.300 -0.219 0.000 0.958 90 R CA -0.723 55.307 56.100 -0.117 0.000 0.846 90 R CB 0.629 30.897 30.300 -0.054 0.000 1.147 90 R HN 0.233 nan 8.270 nan 0.000 0.447 91 L N 4.341 125.445 121.223 -0.198 0.000 2.282 91 L HA 0.214 4.554 4.340 -0.000 0.000 0.287 91 L C 0.471 177.195 176.870 -0.244 0.000 1.075 91 L CA 0.077 54.779 54.840 -0.229 0.000 0.839 91 L CB 0.890 42.889 42.059 -0.101 0.000 1.219 91 L HN 0.961 nan 8.230 nan 0.000 0.434 92 S N 1.899 117.397 115.700 -0.337 0.000 3.585 92 S HA -0.296 4.174 4.470 -0.000 0.000 0.638 92 S C 0.871 175.265 174.600 -0.344 0.000 2.340 92 S CA 1.085 59.151 58.200 -0.225 0.000 2.517 92 S CB -0.388 62.697 63.200 -0.192 0.000 0.329 92 S HN 0.714 nan 8.310 nan 0.000 1.795 93 Y N 0.976 121.105 120.300 -0.285 0.000 2.373 93 Y HA 0.151 4.701 4.550 -0.000 0.000 0.293 93 Y C 1.867 177.485 175.900 -0.471 0.000 1.129 93 Y CA 1.377 59.225 58.100 -0.419 0.000 1.226 93 Y CB -0.587 37.617 38.460 -0.427 0.000 1.000 93 Y HN 0.626 nan 8.280 nan 0.000 0.549 94 D N -0.610 119.347 120.400 -0.739 0.000 2.349 94 D HA 0.144 4.784 4.640 -0.000 0.000 0.214 94 D C 1.825 177.945 176.300 -0.300 0.000 1.063 94 D CA 0.571 54.175 54.000 -0.661 0.000 0.847 94 D CB -0.058 40.185 40.800 -0.928 0.000 0.933 94 D HN 0.525 nan 8.370 nan 0.000 0.513 95 G N 1.022 109.657 108.800 -0.275 0.000 2.179 95 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 95 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 95 G C 0.513 175.330 174.900 -0.138 0.000 0.977 95 G CA 0.315 45.317 45.100 -0.162 0.000 0.641 95 G HN 0.530 nan 8.290 nan 0.000 0.533 96 N N 0.616 119.211 118.700 -0.176 0.000 2.517 96 N HA 0.213 4.953 4.740 -0.000 0.000 0.285 96 N C 0.771 176.210 175.510 -0.118 0.000 1.528 96 N CA 0.106 53.086 53.050 -0.117 0.000 0.892 96 N CB -0.204 38.229 38.487 -0.090 0.000 1.356 96 N HN 0.181 nan 8.380 nan 0.000 0.495 97 N N -0.079 118.546 118.700 -0.124 0.000 2.735 97 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 97 N C -0.567 174.877 175.510 -0.110 0.000 1.083 97 N CA 0.926 53.945 53.050 -0.051 0.000 0.703 97 N CB -1.451 37.051 38.487 0.024 0.000 1.005 97 N HN 0.533 nan 8.380 nan 0.000 0.550 98 A N -0.084 122.553 122.820 -0.305 0.000 2.531 98 A HA 0.511 4.831 4.320 -0.000 0.000 0.236 98 A C 1.040 178.540 177.584 -0.140 0.000 1.062 98 A CA 0.458 52.304 52.037 -0.319 0.000 0.760 98 A CB 0.323 18.888 19.000 -0.726 0.000 0.995 98 A HN 0.584 nan 8.150 nan 0.000 0.501 99 A N 2.150 125.005 122.820 0.059 0.000 2.511 99 A HA 0.477 4.797 4.320 -0.000 0.000 0.242 99 A C 0.099 177.901 177.584 0.364 0.000 1.069 99 A CA 0.017 52.199 52.037 0.242 0.000 0.763 99 A CB -0.231 18.935 19.000 0.276 0.000 1.001 99 A HN 0.722 nan 8.150 nan 0.000 0.498 100 I N 2.726 123.546 120.570 0.417 0.000 2.321 100 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 100 I C 0.349 176.755 176.117 0.480 0.000 0.998 100 I CA -0.081 61.509 61.300 0.484 0.000 1.227 100 I CB 1.144 39.371 38.000 0.378 0.000 1.368 100 I HN 0.681 nan 8.210 nan 0.000 0.466 101 R N 4.326 125.091 120.500 0.442 0.000 2.599 101 R HA 0.701 5.041 4.340 -0.000 0.000 0.295 101 R C -1.101 175.406 176.300 0.346 0.000 0.963 101 R CA -0.678 55.687 56.100 0.441 0.000 0.883 101 R CB 2.312 32.798 30.300 0.310 0.000 1.171 101 R HN 0.515 nan 8.270 nan 0.000 0.450 102 S N 0.540 116.488 115.700 0.414 0.000 2.536 102 S HA 0.489 4.959 4.470 -0.000 0.000 0.287 102 S C -0.962 173.859 174.600 0.369 0.000 1.101 102 S CA -0.787 57.617 58.200 0.341 0.000 0.950 102 S CB 2.217 65.668 63.200 0.418 0.000 1.056 102 S HN 0.463 nan 8.310 nan 0.000 0.481 103 S N 1.673 117.512 115.700 0.231 0.000 2.502 103 S HA 0.732 5.202 4.470 -0.000 0.000 0.304 103 S C -0.090 174.662 174.600 0.253 0.000 1.097 103 S CA -0.750 57.600 58.200 0.250 0.000 1.045 103 S CB 1.388 64.656 63.200 0.114 0.000 1.019 103 S HN 0.685 nan 8.310 nan 0.000 0.481 104 V N 0.276 120.349 119.914 0.265 0.000 3.166 104 V HA 0.675 4.795 4.120 -0.000 0.000 0.317 104 V C 0.043 176.258 176.094 0.202 0.000 1.136 104 V CA -0.772 61.623 62.300 0.158 0.000 1.035 104 V CB 0.743 32.511 31.823 -0.092 0.000 1.110 104 V HN 0.988 nan 8.190 nan 0.000 0.450 105 H N -1.375 117.824 119.070 0.214 0.000 2.839 105 H HA -0.207 4.349 4.556 -0.000 0.000 0.298 105 H C -0.539 174.950 175.328 0.269 0.000 1.224 105 H CA 1.154 57.322 56.048 0.199 0.000 1.144 105 H CB -1.678 28.060 29.762 -0.040 0.000 1.372 105 H HN 0.937 nan 8.280 nan 0.000 0.408 106 Y N 1.137 121.581 120.300 0.240 0.000 2.402 106 Y HA 0.340 4.890 4.550 -0.000 0.000 0.333 106 Y C 1.145 177.130 175.900 0.142 0.000 1.076 106 Y CA 1.141 59.322 58.100 0.135 0.000 1.299 106 Y CB 0.651 39.127 38.460 0.025 0.000 1.197 106 Y HN 0.504 nan 8.280 nan 0.000 0.517 107 S N 3.541 119.004 115.700 -0.395 0.000 3.307 107 S HA -0.268 4.202 4.470 -0.000 0.000 0.634 107 S C -0.962 173.682 174.600 0.073 0.000 2.711 107 S CA 0.921 58.946 58.200 -0.292 0.000 2.940 107 S CB -0.633 62.234 63.200 -0.554 0.000 0.331 107 S HN 0.879 nan 8.310 nan 0.000 1.766 108 Q N 0.215 120.049 119.800 0.057 0.000 2.321 108 Q HA 0.516 4.856 4.340 -0.000 0.000 0.270 108 Q C 0.572 176.647 176.000 0.126 0.000 1.032 108 Q CA -0.090 55.749 55.803 0.060 0.000 0.784 108 Q CB 1.563 30.278 28.738 -0.039 0.000 1.264 108 Q HN 1.728 nan 8.270 nan 0.000 0.448 109 G N 1.900 110.789 108.800 0.147 0.000 2.283 109 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.280 109 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.280 109 G C -0.603 174.434 174.900 0.229 0.000 1.029 109 G CA 0.319 45.516 45.100 0.161 0.000 0.840 109 G HN 0.610 nan 8.290 nan 0.000 0.505 110 Y N 1.015 121.402 120.300 0.144 0.000 2.393 110 Y HA 0.407 4.957 4.550 -0.000 0.000 0.338 110 Y C 0.995 176.983 175.900 0.147 0.000 1.029 110 Y CA -0.982 57.218 58.100 0.167 0.000 1.239 110 Y CB 0.605 39.216 38.460 0.252 0.000 1.170 110 Y HN 0.123 nan 8.280 nan 0.000 0.515 111 N N 4.779 123.314 118.700 -0.275 0.000 2.362 111 N HA 0.015 4.755 4.740 -0.000 0.000 0.204 111 N C -0.992 174.173 175.510 -0.574 0.000 1.166 111 N CA 0.237 53.130 53.050 -0.261 0.000 0.831 111 N CB -0.157 38.346 38.487 0.026 0.000 1.008 111 N HN 0.649 nan 8.380 nan 0.000 0.472 112 N N -0.189 118.105 118.700 -0.678 0.000 2.577 112 N HA 0.718 5.458 4.740 -0.000 0.000 0.285 112 N C -1.167 174.347 175.510 0.007 0.000 1.309 112 N CA -0.713 52.096 53.050 -0.401 0.000 0.798 112 N CB 1.726 39.996 38.487 -0.361 0.000 1.463 112 N HN -0.056 nan 8.380 nan 0.000 0.518 113 A N 0.162 123.023 122.820 0.067 0.000 2.515 113 A HA 0.846 5.166 4.320 -0.000 0.000 0.298 113 A C -1.677 175.989 177.584 0.136 0.000 1.059 113 A CA -0.606 51.431 52.037 0.001 0.000 0.698 113 A CB 0.519 19.500 19.000 -0.031 0.000 1.289 113 A HN 0.670 nan 8.150 nan 0.000 0.404 114 F N -1.255 118.596 119.950 -0.164 0.000 2.713 114 F HA 0.731 5.258 4.527 -0.000 0.000 0.311 114 F C -1.338 174.432 175.800 -0.050 0.000 1.141 114 F CA -1.423 56.541 58.000 -0.059 0.000 0.939 114 F CB 1.083 40.041 39.000 -0.069 0.000 1.325 114 F HN 0.774 nan 8.300 nan 0.000 0.453 115 W N 4.728 126.044 121.300 0.028 0.000 2.376 115 W HA 0.325 4.986 4.660 0.000 0.000 0.312 115 W C -0.635 175.906 176.519 0.037 0.000 1.060 115 W CA -0.709 56.593 57.345 -0.071 0.000 1.221 115 W CB 1.807 31.244 29.460 -0.038 0.000 1.281 115 W HN 0.834 nan 8.180 nan 0.000 0.456 116 N N 4.134 122.511 118.700 -0.538 0.000 2.276 116 N HA 0.129 4.869 4.740 -0.000 0.000 0.212 116 N C 1.069 176.216 175.510 -0.604 0.000 1.127 116 N CA 0.475 53.315 53.050 -0.350 0.000 0.834 116 N CB 0.207 38.611 38.487 -0.138 0.000 1.014 116 N HN 0.798 nan 8.380 nan 0.000 0.491 117 G N -1.157 106.935 108.800 -1.179 0.000 2.217 117 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 117 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 117 G C 0.766 175.270 174.900 -0.661 0.000 0.990 117 G CA 0.404 45.125 45.100 -0.633 0.000 0.627 117 G HN 0.450 nan 8.290 nan 0.000 0.522 118 S N -0.590 114.474 115.700 -1.060 0.000 2.653 118 S HA 0.363 4.833 4.470 -0.000 0.000 0.259 118 S C 0.358 174.483 174.600 -0.792 0.000 1.076 118 S CA 1.013 58.828 58.200 -0.642 0.000 1.051 118 S CB 0.811 63.814 63.200 -0.328 0.000 0.994 118 S HN 1.225 nan 8.310 nan 0.000 0.552 119 Q N -0.215 118.894 119.800 -1.153 0.000 2.738 119 Q HA 0.603 4.943 4.340 -0.000 0.000 0.301 119 Q C -1.651 174.093 176.000 -0.426 0.000 0.901 119 Q CA -0.931 54.544 55.803 -0.546 0.000 0.756 119 Q CB 0.855 29.423 28.738 -0.284 0.000 1.463 119 Q HN 0.074 nan 8.270 nan 0.000 0.432 120 M N 1.208 120.781 119.600 -0.046 0.000 2.367 120 M HA 0.641 5.121 4.480 -0.000 0.000 0.339 120 M C -1.053 174.971 176.300 -0.461 0.000 1.177 120 M CA -0.941 54.265 55.300 -0.157 0.000 1.068 120 M CB 1.983 34.611 32.600 0.046 0.000 1.602 120 M HN 0.483 nan 8.290 nan 0.000 0.457 121 V N 2.533 121.902 119.914 -0.908 0.000 2.638 121 V HA 0.475 4.595 4.120 -0.000 0.000 0.306 121 V C -1.596 173.925 176.094 -0.955 0.000 1.052 121 V CA -0.793 60.925 62.300 -0.971 0.000 0.885 121 V CB 1.890 32.713 31.823 -1.666 0.000 0.999 121 V HN 0.657 nan 8.190 nan 0.000 0.424 122 Y N 1.762 121.962 120.300 -0.167 0.000 2.361 122 Y HA 0.731 5.281 4.550 0.000 0.000 0.337 122 Y C 0.769 176.771 175.900 0.171 0.000 0.965 122 Y CA -0.452 57.650 58.100 0.004 0.000 1.091 122 Y CB 2.247 40.708 38.460 0.002 0.000 1.182 122 Y HN 0.774 nan 8.280 nan 0.000 0.450 123 G N 0.925 109.991 108.800 0.443 0.000 2.547 123 G HA2 0.164 4.124 3.960 -0.000 0.000 0.291 123 G HA3 0.164 4.124 3.960 -0.000 0.000 0.291 123 G C 0.023 175.127 174.900 0.340 0.000 1.211 123 G CA -0.473 44.950 45.100 0.538 0.000 0.950 123 G HN 0.657 nan 8.290 nan 0.000 0.504 124 D N -0.474 120.130 120.400 0.339 0.000 2.350 124 D HA 0.244 4.884 4.640 -0.000 0.000 0.213 124 D C 1.545 177.984 176.300 0.233 0.000 1.031 124 D CA 1.242 55.406 54.000 0.273 0.000 0.861 124 D CB 0.392 41.407 40.800 0.358 0.000 0.926 124 D HN 0.905 nan 8.370 nan 0.000 0.520 125 G N 2.070 111.008 108.800 0.229 0.000 2.781 125 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.683 125 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.683 125 G C 0.094 175.110 174.900 0.193 0.000 1.390 125 G CA 0.009 45.242 45.100 0.221 0.000 0.850 125 G HN 0.173 nan 8.290 nan 0.000 0.557 126 D N -0.811 119.694 120.400 0.175 0.000 2.349 126 D HA 0.402 5.042 4.640 -0.000 0.000 0.214 126 D C 1.885 178.241 176.300 0.092 0.000 1.063 126 D CA 1.189 55.261 54.000 0.120 0.000 0.847 126 D CB -0.033 40.826 40.800 0.098 0.000 0.933 126 D HN 2.193 nan 8.370 nan 0.000 0.513 127 G N -0.225 108.637 108.800 0.104 0.000 2.225 127 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.254 127 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.254 127 G C 1.166 176.080 174.900 0.024 0.000 0.988 127 G CA 0.530 45.672 45.100 0.070 0.000 0.625 127 G HN 0.349 nan 8.290 nan 0.000 0.527 128 Q N -0.935 118.869 119.800 0.007 0.000 2.581 128 Q HA 0.143 4.482 4.340 -0.000 0.000 0.222 128 Q C 2.563 178.478 176.000 -0.141 0.000 0.904 128 Q CA 1.629 57.400 55.803 -0.054 0.000 0.923 128 Q CB -0.401 28.314 28.738 -0.038 0.000 1.117 128 Q HN 0.447 nan 8.270 nan 0.000 0.618 129 T N 0.324 114.809 114.554 -0.115 0.000 2.894 129 T HA 0.120 4.470 4.350 -0.000 0.000 0.258 129 T C 0.089 174.518 174.700 -0.452 0.000 1.043 129 T CA 0.919 62.848 62.100 -0.285 0.000 1.141 129 T CB 0.094 68.929 68.868 -0.056 0.000 0.873 129 T HN -0.062 nan 8.240 nan 0.000 0.449 130 F N -0.069 119.877 119.950 -0.007 0.000 2.613 130 F HA 0.572 5.099 4.527 -0.000 0.000 0.310 130 F C -0.360 175.469 175.800 0.049 0.000 1.085 130 F CA -1.826 56.203 58.000 0.048 0.000 0.945 130 F CB 1.577 40.630 39.000 0.088 0.000 1.298 130 F HN -0.056 nan 8.300 nan 0.000 0.455 131 I N -0.866 119.881 120.570 0.295 0.000 3.076 131 I HA 0.687 4.857 4.170 -0.000 0.000 0.313 131 I C -2.685 173.556 176.117 0.207 0.000 1.053 131 I CA -3.049 58.367 61.300 0.193 0.000 1.048 131 I CB 1.347 39.425 38.000 0.129 0.000 1.264 131 I HN 0.228 nan 8.210 nan 0.000 0.498 132 P HA -0.025 nan 4.420 nan 0.000 0.255 132 P C 0.362 177.723 177.300 0.101 0.000 1.161 132 P CA 0.289 63.459 63.100 0.116 0.000 0.768 132 P CB 0.227 31.960 31.700 0.054 0.000 0.746 133 L N 3.533 124.825 121.223 0.115 0.000 2.187 133 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 133 L C 2.189 179.093 176.870 0.057 0.000 1.100 133 L CA 2.165 57.074 54.840 0.114 0.000 0.765 133 L CB -1.227 40.909 42.059 0.127 0.000 0.904 133 L HN 0.376 nan 8.230 nan 0.000 0.437 134 S N -1.341 114.275 115.700 -0.140 0.000 2.555 134 S HA -0.021 4.449 4.470 -0.000 0.000 0.230 134 S C 1.966 176.537 174.600 -0.049 0.000 0.978 134 S CA 0.523 58.482 58.200 -0.401 0.000 0.934 134 S CB -0.749 62.022 63.200 -0.716 0.000 0.766 134 S HN 0.404 nan 8.310 nan 0.000 0.533 135 G N 1.002 109.817 108.800 0.024 0.000 2.744 135 G HA2 0.362 4.322 3.960 -0.000 0.000 0.211 135 G HA3 0.362 4.322 3.960 -0.000 0.000 0.211 135 G C 0.502 175.467 174.900 0.109 0.000 1.143 135 G CA 0.127 45.296 45.100 0.116 0.000 0.788 135 G HN 0.679 nan 8.290 nan 0.000 0.534 136 G N -0.105 108.710 108.800 0.025 0.000 2.384 136 G HA2 0.433 4.393 3.960 -0.000 0.000 0.316 136 G HA3 0.433 4.393 3.960 -0.000 0.000 0.316 136 G C 0.650 175.404 174.900 -0.244 0.000 1.160 136 G CA -0.684 44.371 45.100 -0.074 0.000 0.936 136 G HN 0.125 nan 8.290 nan 0.000 0.455 137 I N 1.865 122.110 120.570 -0.541 0.000 2.361 137 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 137 I C 2.184 178.136 176.117 -0.275 0.000 1.133 137 I CA 1.667 62.539 61.300 -0.714 0.000 1.413 137 I CB 0.220 37.707 38.000 -0.855 0.000 1.073 137 I HN 0.595 nan 8.210 nan 0.000 0.424 138 D N 0.158 120.449 120.400 -0.182 0.000 2.219 138 D HA -0.150 4.490 4.640 -0.000 0.000 0.205 138 D C 2.038 178.353 176.300 0.025 0.000 0.970 138 D CA 1.045 54.999 54.000 -0.076 0.000 0.851 138 D CB -0.839 39.915 40.800 -0.076 0.000 0.943 138 D HN 0.286 nan 8.370 nan 0.000 0.488 139 V N 0.621 120.547 119.914 0.020 0.000 2.307 139 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 139 V C 2.795 179.016 176.094 0.212 0.000 1.045 139 V CA 1.198 63.554 62.300 0.093 0.000 1.024 139 V CB -0.402 31.478 31.823 0.096 0.000 0.651 139 V HN 0.127 nan 8.190 nan 0.000 0.449 140 V N 0.481 120.506 119.914 0.185 0.000 2.295 140 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 140 V C 2.713 178.947 176.094 0.234 0.000 1.049 140 V CA 2.163 64.631 62.300 0.281 0.000 1.024 140 V CB -1.144 30.797 31.823 0.197 0.000 0.648 140 V HN 0.559 nan 8.190 nan 0.000 0.447 141 A N -0.788 122.118 122.820 0.143 0.000 1.969 141 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 141 A C 2.071 179.748 177.584 0.154 0.000 1.169 141 A CA 2.079 54.196 52.037 0.133 0.000 0.635 141 A CB -0.841 18.181 19.000 0.037 0.000 0.810 141 A HN 0.793 nan 8.150 nan 0.000 0.445 142 H N -0.378 118.727 119.070 0.057 0.000 2.321 142 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 142 H C 1.973 177.289 175.328 -0.020 0.000 1.087 142 H CA 1.845 57.903 56.048 0.015 0.000 1.319 142 H CB 0.123 29.913 29.762 0.047 0.000 1.379 142 H HN 0.361 nan 8.280 nan 0.000 0.501 143 E N 0.366 120.758 120.200 0.319 0.000 2.072 143 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 143 E C 2.319 178.970 176.600 0.085 0.000 0.985 143 E CA 0.651 57.230 56.400 0.297 0.000 0.801 143 E CB -0.485 29.372 29.700 0.262 0.000 0.750 143 E HN 0.403 nan 8.360 nan 0.000 0.452 144 L N 1.179 122.438 121.223 0.060 0.000 2.201 144 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 144 L C 2.033 178.771 176.870 -0.220 0.000 1.105 144 L CA 1.628 56.416 54.840 -0.087 0.000 0.775 144 L CB -0.743 41.364 42.059 0.079 0.000 0.913 144 L HN 0.031 nan 8.230 nan 0.000 0.440 145 T N -1.690 112.794 114.554 -0.116 0.000 2.915 145 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 145 T C 1.694 176.236 174.700 -0.263 0.000 1.071 145 T CA 1.042 63.052 62.100 -0.150 0.000 1.132 145 T CB -0.350 68.506 68.868 -0.020 0.000 0.878 145 T HN 0.411 nan 8.240 nan 0.000 0.479 146 H N 1.026 119.931 119.070 -0.274 0.000 2.421 146 H HA 0.117 4.673 4.556 -0.000 0.000 0.298 146 H C 2.526 177.506 175.328 -0.580 0.000 1.087 146 H CA 1.239 57.104 56.048 -0.305 0.000 1.330 146 H CB -0.439 29.209 29.762 -0.190 0.000 1.388 146 H HN 0.405 nan 8.280 nan 0.000 0.526 147 A N 0.414 122.675 122.820 -0.932 0.000 1.898 147 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 147 A C 2.834 180.192 177.584 -0.376 0.000 1.181 147 A CA 1.411 52.708 52.037 -1.234 0.000 0.620 147 A CB -0.757 17.010 19.000 -2.055 0.000 0.819 147 A HN 0.212 nan 8.150 nan 0.000 0.442 148 V N -0.245 119.471 119.914 -0.330 0.000 2.295 148 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 148 V C 2.746 178.785 176.094 -0.091 0.000 1.049 148 V CA 2.506 64.680 62.300 -0.209 0.000 1.024 148 V CB -1.277 30.306 31.823 -0.400 0.000 0.648 148 V HN 0.596 nan 8.190 nan 0.000 0.447 149 T N -0.471 114.028 114.554 -0.091 0.000 2.746 149 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 149 T C 1.656 176.367 174.700 0.018 0.000 1.039 149 T CA 1.708 63.800 62.100 -0.014 0.000 1.142 149 T CB -0.411 68.485 68.868 0.047 0.000 0.866 149 T HN 0.453 nan 8.240 nan 0.000 0.444 150 D N 0.180 120.590 120.400 0.017 0.000 2.149 150 D HA -0.064 4.575 4.640 -0.000 0.000 0.198 150 D C 1.431 177.706 176.300 -0.043 0.000 0.990 150 D CA 1.115 55.123 54.000 0.013 0.000 0.839 150 D CB -0.266 40.569 40.800 0.059 0.000 0.948 150 D HN 0.481 nan 8.370 nan 0.000 0.460 151 Y N -0.056 120.243 120.300 -0.002 0.000 2.511 151 Y HA 0.034 4.584 4.550 -0.000 0.000 0.279 151 Y C 2.036 177.920 175.900 -0.026 0.000 1.157 151 Y CA 0.731 58.840 58.100 0.016 0.000 1.300 151 Y CB 0.157 38.647 38.460 0.051 0.000 1.052 151 Y HN 0.043 nan 8.280 nan 0.000 0.529 152 T N -4.509 110.080 114.554 0.059 0.000 3.066 152 T HA 0.333 4.682 4.350 -0.000 0.000 0.176 152 T C 2.168 176.853 174.700 -0.025 0.000 0.826 152 T CA 0.355 62.447 62.100 -0.014 0.000 1.280 152 T CB -0.788 68.029 68.868 -0.085 0.000 2.214 152 T HN -0.083 nan 8.240 nan 0.000 0.399 153 A N 1.135 123.937 122.820 -0.029 0.000 1.940 153 A HA 0.348 4.668 4.320 -0.000 0.000 0.219 153 A C 2.227 179.818 177.584 0.012 0.000 1.176 153 A CA 1.988 54.020 52.037 -0.007 0.000 0.631 153 A CB -1.792 17.216 19.000 0.012 0.000 0.814 153 A HN 2.064 nan 8.150 nan 0.000 0.446 154 G N -1.402 107.409 108.800 0.018 0.000 2.198 154 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 154 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 154 G C 0.054 174.986 174.900 0.054 0.000 1.025 154 G CA 0.223 45.336 45.100 0.023 0.000 0.769 154 G HN 0.574 nan 8.290 nan 0.000 0.507 155 L N 0.169 121.441 121.223 0.081 0.000 2.667 155 L HA 0.084 4.424 4.340 -0.000 0.000 0.278 155 L C 1.563 178.514 176.870 0.135 0.000 1.217 155 L CA 0.072 54.978 54.840 0.110 0.000 0.935 155 L CB 0.205 42.349 42.059 0.142 0.000 1.193 155 L HN 0.198 nan 8.230 nan 0.000 0.493 156 I N 3.562 124.200 120.570 0.113 0.000 2.710 156 I HA -0.158 4.012 4.170 -0.000 0.000 0.286 156 I C 0.301 176.525 176.117 0.178 0.000 1.181 156 I CA 0.113 61.487 61.300 0.124 0.000 1.430 156 I CB 0.132 38.181 38.000 0.081 0.000 1.367 156 I HN 0.454 nan 8.210 nan 0.000 0.577 157 Y N 6.532 126.854 120.300 0.037 0.000 3.028 157 Y HA 0.169 4.719 4.550 -0.000 0.000 0.381 157 Y C 0.317 176.239 175.900 0.037 0.000 1.139 157 Y CA 0.308 58.429 58.100 0.035 0.000 2.013 157 Y CB -0.368 38.101 38.460 0.016 0.000 2.146 157 Y HN 0.512 nan 8.280 nan 0.000 0.412 158 Q N 1.557 121.344 119.800 -0.021 0.000 2.426 158 Q HA 0.266 4.606 4.340 -0.000 0.000 0.278 158 Q C -0.338 175.640 176.000 -0.038 0.000 1.007 158 Q CA -0.725 55.054 55.803 -0.041 0.000 0.850 158 Q CB 1.130 29.878 28.738 0.017 0.000 1.427 158 Q HN 0.479 nan 8.270 nan 0.000 0.391 159 N N 1.150 119.824 118.700 -0.044 0.000 1.189 159 N HA -0.312 4.428 4.740 -0.000 0.000 0.105 159 N C 0.466 175.947 175.510 -0.047 0.000 0.794 159 N CA 1.720 54.742 53.050 -0.047 0.000 0.837 159 N CB -0.629 37.828 38.487 -0.049 0.000 0.971 159 N HN 0.824 nan 8.380 nan 0.000 0.657 160 E N 0.473 120.619 120.200 -0.090 0.000 2.110 160 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 160 E C 1.834 178.523 176.600 0.149 0.000 0.988 160 E CA 1.517 57.852 56.400 -0.108 0.000 0.804 160 E CB -0.126 29.382 29.700 -0.321 0.000 0.745 160 E HN 0.420 nan 8.360 nan 0.000 0.458 161 S N 0.134 115.893 115.700 0.098 0.000 2.382 161 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 161 S C 2.009 176.689 174.600 0.134 0.000 1.027 161 S CA 1.039 59.318 58.200 0.133 0.000 0.991 161 S CB -0.335 62.919 63.200 0.090 0.000 0.823 161 S HN 0.463 nan 8.310 nan 0.000 0.469 162 G N 1.100 109.932 108.800 0.054 0.000 2.421 162 G HA2 0.048 4.008 3.960 -0.000 0.000 0.217 162 G HA3 0.048 4.008 3.960 -0.000 0.000 0.217 162 G C 1.510 176.388 174.900 -0.037 0.000 1.143 162 G CA 0.735 45.797 45.100 -0.063 0.000 0.784 162 G HN 0.563 nan 8.290 nan 0.000 0.541 163 A N 0.711 123.584 122.820 0.087 0.000 1.930 163 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 163 A C 2.352 180.080 177.584 0.241 0.000 1.175 163 A CA 1.031 53.185 52.037 0.195 0.000 0.627 163 A CB -0.283 18.967 19.000 0.416 0.000 0.815 163 A HN 0.374 nan 8.150 nan 0.000 0.443 164 I N -0.129 120.618 120.570 0.295 0.000 2.252 164 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 164 I C 2.504 178.741 176.117 0.199 0.000 1.102 164 I CA 1.234 62.670 61.300 0.226 0.000 1.385 164 I CB -0.436 37.708 38.000 0.240 0.000 1.064 164 I HN 0.403 nan 8.210 nan 0.000 0.414 165 N N 1.095 119.920 118.700 0.209 0.000 2.061 165 N HA -0.240 4.500 4.740 -0.000 0.000 0.193 165 N C 1.778 177.438 175.510 0.249 0.000 1.030 165 N CA 1.688 54.890 53.050 0.254 0.000 0.856 165 N CB -0.064 38.634 38.487 0.352 0.000 1.023 165 N HN 0.251 nan 8.380 nan 0.000 0.424 166 E N 0.597 120.940 120.200 0.238 0.000 2.077 166 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 166 E C 1.871 178.551 176.600 0.133 0.000 0.989 166 E CA 0.989 57.520 56.400 0.218 0.000 0.800 166 E CB -0.471 29.299 29.700 0.117 0.000 0.746 166 E HN 0.465 nan 8.360 nan 0.000 0.452 167 A N 1.424 124.321 122.820 0.128 0.000 1.902 167 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 167 A C 2.183 179.806 177.584 0.066 0.000 1.181 167 A CA 1.037 53.131 52.037 0.094 0.000 0.623 167 A CB -0.454 18.593 19.000 0.079 0.000 0.818 167 A HN 0.152 nan 8.150 nan 0.000 0.443 168 I N 0.168 120.810 120.570 0.120 0.000 2.208 168 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 168 I C 2.539 178.736 176.117 0.133 0.000 1.097 168 I CA 1.701 63.118 61.300 0.194 0.000 1.363 168 I CB -1.448 36.716 38.000 0.275 0.000 1.051 168 I HN 0.225 nan 8.210 nan 0.000 0.413 169 S N 0.423 116.055 115.700 -0.114 0.000 2.383 169 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 169 S C 1.567 176.068 174.600 -0.166 0.000 1.026 169 S CA 1.119 59.067 58.200 -0.420 0.000 0.981 169 S CB -0.105 62.239 63.200 -1.427 0.000 0.818 169 S HN 0.424 nan 8.310 nan 0.000 0.472 170 D N 1.313 121.724 120.400 0.018 0.000 2.123 170 D HA 0.038 4.678 4.640 -0.000 0.000 0.200 170 D C 1.840 178.158 176.300 0.030 0.000 0.976 170 D CA 0.664 54.758 54.000 0.158 0.000 0.831 170 D CB -0.280 40.624 40.800 0.174 0.000 0.974 170 D HN 0.339 nan 8.370 nan 0.000 0.469 171 I N 0.035 120.569 120.570 -0.061 0.000 2.142 171 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 171 I C 2.013 177.942 176.117 -0.313 0.000 1.078 171 I CA 1.026 62.184 61.300 -0.237 0.000 1.343 171 I CB -0.239 37.475 38.000 -0.476 0.000 1.046 171 I HN -0.095 nan 8.210 nan 0.000 0.405 172 F N 0.796 120.719 119.950 -0.045 0.000 2.325 172 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 172 F C 2.451 178.152 175.800 -0.165 0.000 1.090 172 F CA 1.108 59.058 58.000 -0.083 0.000 1.392 172 F CB -1.118 37.906 39.000 0.041 0.000 1.053 172 F HN 0.006 nan 8.300 nan 0.000 0.521 173 G N -0.900 107.929 108.800 0.049 0.000 2.418 173 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 173 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 173 G C 1.773 176.619 174.900 -0.089 0.000 1.158 173 G CA 1.471 46.578 45.100 0.011 0.000 0.771 173 G HN 0.276 nan 8.290 nan 0.000 0.545 174 T N 1.204 115.691 114.554 -0.112 0.000 2.857 174 T HA 0.044 4.393 4.350 -0.000 0.000 0.266 174 T C 2.414 177.014 174.700 -0.167 0.000 1.048 174 T CA 0.566 62.557 62.100 -0.182 0.000 1.139 174 T CB -0.149 68.576 68.868 -0.237 0.000 0.874 174 T HN 0.131 nan 8.240 nan 0.000 0.455 175 L N 0.751 121.843 121.223 -0.219 0.000 2.131 175 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 175 L C 2.536 179.219 176.870 -0.312 0.000 1.092 175 L CA 0.766 55.479 54.840 -0.211 0.000 0.759 175 L CB -0.562 41.377 42.059 -0.200 0.000 0.903 175 L HN 0.162 nan 8.230 nan 0.000 0.435 176 V N -0.200 119.432 119.914 -0.470 0.000 2.453 176 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 176 V C 2.430 178.444 176.094 -0.132 0.000 1.048 176 V CA 1.688 63.721 62.300 -0.445 0.000 1.049 176 V CB -0.304 31.290 31.823 -0.382 0.000 0.672 176 V HN 0.483 nan 8.190 nan 0.000 0.457 177 E N -0.255 119.843 120.200 -0.171 0.000 2.110 177 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 177 E C 2.042 178.507 176.600 -0.225 0.000 0.988 177 E CA 1.492 57.761 56.400 -0.217 0.000 0.804 177 E CB -0.140 29.377 29.700 -0.306 0.000 0.745 177 E HN 0.576 nan 8.360 nan 0.000 0.458 178 F N -0.530 119.313 119.950 -0.178 0.000 2.206 178 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 178 F C 2.132 177.914 175.800 -0.030 0.000 1.090 178 F CA 1.154 59.076 58.000 -0.130 0.000 1.323 178 F CB -0.452 38.444 39.000 -0.175 0.000 1.028 178 F HN 0.166 nan 8.300 nan 0.000 0.492 179 Y N 0.613 120.945 120.300 0.053 0.000 2.181 179 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 179 Y C 2.244 178.169 175.900 0.041 0.000 1.146 179 Y CA 1.397 59.535 58.100 0.064 0.000 1.164 179 Y CB -0.633 37.871 38.460 0.073 0.000 0.982 179 Y HN -0.038 nan 8.280 nan 0.000 0.515 180 A N -0.143 122.666 122.820 -0.018 0.000 2.167 180 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 180 A C 1.187 178.721 177.584 -0.083 0.000 1.151 180 A CA 0.827 52.817 52.037 -0.079 0.000 0.735 180 A CB -0.551 18.476 19.000 0.045 0.000 0.802 180 A HN 0.640 nan 8.150 nan 0.000 0.467 181 N N -0.812 117.836 118.700 -0.086 0.000 2.727 181 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 181 N C -0.108 175.345 175.510 -0.096 0.000 1.048 181 N CA 1.162 54.159 53.050 -0.087 0.000 0.714 181 N CB -1.056 37.398 38.487 -0.057 0.000 0.959 181 N HN 0.749 nan 8.380 nan 0.000 0.544 182 K N 1.536 121.861 120.400 -0.125 0.000 2.290 182 K HA 0.111 4.431 4.320 -0.000 0.000 0.250 182 K C -0.111 176.394 176.600 -0.158 0.000 1.092 182 K CA -0.321 55.904 56.287 -0.103 0.000 1.006 182 K CB -0.053 32.402 32.500 -0.074 0.000 1.549 182 K HN 0.140 nan 8.250 nan 0.000 0.436 183 N N 3.206 121.823 118.700 -0.138 0.000 2.689 183 N HA -0.138 4.602 4.740 -0.000 0.000 0.263 183 N C -2.472 172.884 175.510 -0.258 0.000 0.987 183 N CA 0.608 53.569 53.050 -0.148 0.000 0.782 183 N CB -0.705 37.723 38.487 -0.097 0.000 0.903 183 N HN 0.571 nan 8.380 nan 0.000 0.547 184 P HA 0.148 nan 4.420 nan 0.000 0.271 184 P C -0.165 176.707 177.300 -0.713 0.000 1.218 184 P CA 0.406 62.995 63.100 -0.852 0.000 0.780 184 P CB 0.839 31.621 31.700 -1.530 0.000 0.901 185 D N 0.245 120.238 120.400 -0.678 0.000 2.692 185 D HA 0.267 4.907 4.640 -0.000 0.000 0.303 185 D C -1.158 175.025 176.300 -0.194 0.000 1.278 185 D CA -0.622 53.247 54.000 -0.220 0.000 0.852 185 D CB -0.130 40.634 40.800 -0.061 0.000 1.375 185 D HN 0.232 nan 8.370 nan 0.000 0.453 186 W N 0.132 121.508 121.300 0.127 0.000 3.015 186 W HA 0.350 5.010 4.660 -0.000 0.000 0.429 186 W C -0.146 176.389 176.519 0.027 0.000 0.976 186 W CA -0.383 57.037 57.345 0.125 0.000 2.086 186 W CB 0.523 30.069 29.460 0.144 0.000 1.125 186 W HN 0.059 nan 8.180 nan 0.000 0.721 187 E N 0.661 120.939 120.200 0.130 0.000 2.222 187 E HA 0.404 4.754 4.350 -0.000 0.000 0.267 187 E C -0.251 176.368 176.600 0.033 0.000 0.963 187 E CA -0.784 55.671 56.400 0.092 0.000 0.837 187 E CB 2.316 32.066 29.700 0.082 0.000 1.183 187 E HN -0.189 nan 8.360 nan 0.000 0.403 188 I N 0.625 121.205 120.570 0.017 0.000 2.389 188 I HA 0.253 4.423 4.170 -0.000 0.000 0.288 188 I C 1.105 177.189 176.117 -0.055 0.000 0.999 188 I CA -0.199 61.093 61.300 -0.014 0.000 1.129 188 I CB 0.595 38.597 38.000 0.004 0.000 1.288 188 I HN 0.785 nan 8.210 nan 0.000 0.444 189 G N 5.410 114.195 108.800 -0.024 0.000 2.143 189 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 189 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 189 G C 1.019 175.952 174.900 0.054 0.000 0.991 189 G CA 0.575 45.691 45.100 0.028 0.000 0.689 189 G HN 0.761 nan 8.290 nan 0.000 0.522 190 E N 0.762 120.974 120.200 0.019 0.000 2.160 190 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 190 E C 1.299 177.934 176.600 0.059 0.000 0.991 190 E CA 1.662 58.090 56.400 0.047 0.000 0.810 190 E CB -0.392 29.323 29.700 0.026 0.000 0.742 190 E HN 0.446 nan 8.360 nan 0.000 0.466 191 D N 0.886 121.310 120.400 0.040 0.000 2.269 191 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 191 D C 1.842 178.189 176.300 0.080 0.000 0.963 191 D CA 1.571 55.595 54.000 0.040 0.000 0.864 191 D CB 0.438 41.244 40.800 0.009 0.000 0.936 191 D HN 0.361 nan 8.370 nan 0.000 0.505 192 V N -2.862 117.137 119.914 0.142 0.000 3.432 192 V HA 0.247 4.367 4.120 -0.000 0.000 0.298 192 V C 0.046 176.290 176.094 0.250 0.000 1.464 192 V CA -0.712 61.715 62.300 0.211 0.000 1.046 192 V CB -0.719 31.271 31.823 0.278 0.000 0.887 192 V HN -0.123 nan 8.190 nan 0.000 0.441 193 Y N 3.356 123.626 120.300 -0.050 0.000 2.308 193 Y HA 0.484 5.034 4.550 -0.000 0.000 0.329 193 Y C 1.190 176.928 175.900 -0.270 0.000 1.111 193 Y CA 0.086 57.967 58.100 -0.365 0.000 1.179 193 Y CB 0.942 39.184 38.460 -0.364 0.000 1.201 193 Y HN 0.587 nan 8.280 nan 0.000 0.483 194 T N 5.373 119.418 114.554 -0.848 0.000 2.835 194 T HA -0.130 4.220 4.350 -0.000 0.000 0.469 194 T C -1.860 172.673 174.700 -0.278 0.000 0.780 194 T CA 0.139 61.871 62.100 -0.614 0.000 2.422 194 T CB -1.019 67.388 68.868 -0.768 0.000 1.640 194 T HN 0.691 nan 8.240 nan 0.000 0.525 195 P HA -0.040 nan 4.420 nan 0.000 0.221 195 P C 1.649 178.905 177.300 -0.074 0.000 1.145 195 P CA 1.497 64.549 63.100 -0.080 0.000 0.795 195 P CB -0.455 31.222 31.700 -0.038 0.000 0.775 196 G N -0.799 107.941 108.800 -0.099 0.000 2.985 196 G HA2 0.182 4.142 3.960 -0.000 0.000 0.209 196 G HA3 0.182 4.142 3.960 -0.000 0.000 0.209 196 G C 0.629 175.484 174.900 -0.075 0.000 1.165 196 G CA -0.038 45.017 45.100 -0.075 0.000 0.776 196 G HN 0.252 nan 8.290 nan 0.000 0.541 197 I N 1.595 122.106 120.570 -0.098 0.000 2.447 197 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 197 I C -0.292 175.797 176.117 -0.047 0.000 1.023 197 I CA -0.774 60.482 61.300 -0.074 0.000 1.083 197 I CB 2.322 40.262 38.000 -0.100 0.000 1.245 197 I HN 0.026 nan 8.210 nan 0.000 0.434 198 S N 3.330 119.019 115.700 -0.018 0.000 2.578 198 S HA 0.741 5.211 4.470 -0.000 0.000 0.283 198 S C 0.918 175.531 174.600 0.023 0.000 1.195 198 S CA 0.196 58.397 58.200 0.001 0.000 1.050 198 S CB 1.700 64.901 63.200 0.001 0.000 1.012 198 S HN 1.189 nan 8.310 nan 0.000 0.511 199 G N 1.213 110.035 108.800 0.037 0.000 2.176 199 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.253 199 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.253 199 G C -0.222 174.741 174.900 0.104 0.000 0.979 199 G CA 0.335 45.469 45.100 0.057 0.000 0.641 199 G HN 1.127 nan 8.290 nan 0.000 0.530 200 D N 0.216 120.691 120.400 0.125 0.000 2.569 200 D HA 0.808 5.448 4.640 -0.000 0.000 0.266 200 D C 0.440 176.851 176.300 0.185 0.000 1.164 200 D CA 0.140 54.272 54.000 0.220 0.000 1.071 200 D CB 1.344 42.277 40.800 0.222 0.000 1.183 200 D HN 1.045 nan 8.370 nan 0.000 0.613 201 S N -1.703 114.038 115.700 0.069 0.000 2.661 201 S HA 0.287 4.757 4.470 -0.000 0.000 0.268 201 S C 0.238 174.321 174.600 -0.862 0.000 1.162 201 S CA -0.748 57.340 58.200 -0.186 0.000 0.817 201 S CB 0.902 64.068 63.200 -0.057 0.000 1.141 201 S HN 0.352 nan 8.310 nan 0.000 0.477 202 L N 0.614 121.290 121.223 -0.912 0.000 2.095 202 L HA 0.469 4.809 4.340 -0.000 0.000 0.204 202 L C 0.776 177.270 176.870 -0.626 0.000 1.080 202 L CA 1.479 55.715 54.840 -1.006 0.000 0.759 202 L CB -0.438 41.239 42.059 -0.636 0.000 0.914 202 L HN 0.728 nan 8.230 nan 0.000 0.439 203 R N -1.674 118.638 120.500 -0.313 0.000 2.808 203 R HA 0.511 4.851 4.340 -0.000 0.000 0.272 203 R C -1.210 175.174 176.300 0.140 0.000 0.995 203 R CA -0.516 55.574 56.100 -0.016 0.000 0.917 203 R CB 1.917 32.237 30.300 0.032 0.000 1.217 203 R HN 0.005 nan 8.270 nan 0.000 0.471 204 S N 1.289 117.135 115.700 0.243 0.000 2.532 204 S HA 0.332 4.802 4.470 -0.000 0.000 0.299 204 S C 0.520 175.159 174.600 0.064 0.000 1.105 204 S CA -0.623 57.675 58.200 0.163 0.000 1.018 204 S CB 1.315 64.591 63.200 0.126 0.000 1.021 204 S HN 0.667 nan 8.310 nan 0.000 0.483 205 M N 2.940 122.574 119.600 0.057 0.000 2.394 205 M HA 0.018 4.498 4.480 -0.000 0.000 0.266 205 M C 2.255 178.398 176.300 -0.261 0.000 1.098 205 M CA 0.889 56.202 55.300 0.022 0.000 1.149 205 M CB -0.289 32.450 32.600 0.232 0.000 1.369 205 M HN 0.806 nan 8.290 nan 0.000 0.450 206 S N -0.479 114.930 115.700 -0.485 0.000 2.406 206 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 206 S C 0.644 174.855 174.600 -0.648 0.000 1.020 206 S CA 1.152 58.636 58.200 -1.193 0.000 0.965 206 S CB -0.081 62.531 63.200 -0.980 0.000 0.798 206 S HN 0.422 nan 8.310 nan 0.000 0.488 207 D N 0.825 121.026 120.400 -0.331 0.000 2.668 207 D HA 0.415 5.055 4.640 -0.000 0.000 0.247 207 D C -2.532 173.694 176.300 -0.122 0.000 1.268 207 D CA -1.974 51.899 54.000 -0.212 0.000 0.842 207 D CB 1.361 42.043 40.800 -0.197 0.000 1.399 207 D HN -0.085 nan 8.370 nan 0.000 0.530 208 P HA -0.121 nan 4.420 nan 0.000 0.216 208 P C 1.258 178.575 177.300 0.030 0.000 1.150 208 P CA 1.382 64.500 63.100 0.029 0.000 0.843 208 P CB 0.284 32.021 31.700 0.061 0.000 0.787 209 A N -0.208 122.620 122.820 0.014 0.000 2.070 209 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 209 A C 2.218 179.760 177.584 -0.069 0.000 1.159 209 A CA 1.628 53.674 52.037 0.014 0.000 0.656 209 A CB -1.209 17.815 19.000 0.040 0.000 0.800 209 A HN 0.157 nan 8.150 nan 0.000 0.453 210 K N -1.578 118.706 120.400 -0.193 0.000 2.152 210 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 210 K C 0.304 176.600 176.600 -0.506 0.000 1.048 210 K CA 1.621 57.662 56.287 -0.410 0.000 0.933 210 K CB -0.222 31.896 32.500 -0.637 0.000 0.721 210 K HN 0.565 nan 8.250 nan 0.000 0.447 211 Y N -0.785 119.520 120.300 0.008 0.000 2.681 211 Y HA 0.304 4.854 4.550 -0.000 0.000 0.267 211 Y C 0.956 176.865 175.900 0.015 0.000 1.166 211 Y CA -0.217 57.889 58.100 0.009 0.000 1.209 211 Y CB 1.037 39.494 38.460 -0.005 0.000 1.161 211 Y HN 0.241 nan 8.280 nan 0.000 0.534 212 G N -0.212 108.648 108.800 0.100 0.000 2.159 212 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.256 212 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.256 212 G C -0.259 174.693 174.900 0.088 0.000 0.977 212 G CA 0.046 45.196 45.100 0.083 0.000 0.652 212 G HN 0.268 nan 8.290 nan 0.000 0.531 213 D N 1.561 122.025 120.400 0.106 0.000 2.225 213 D HA 0.455 5.095 4.640 -0.000 0.000 0.249 213 D C -1.854 174.521 176.300 0.124 0.000 1.052 213 D CA -1.193 52.874 54.000 0.111 0.000 0.909 213 D CB 1.542 42.417 40.800 0.125 0.000 1.186 213 D HN 0.173 nan 8.370 nan 0.000 0.431 214 P HA 0.060 nan 4.420 nan 0.000 0.268 214 P C -0.204 177.222 177.300 0.210 0.000 1.205 214 P CA -0.142 63.065 63.100 0.178 0.000 0.771 214 P CB 0.802 32.610 31.700 0.180 0.000 0.858 215 D N -0.239 120.331 120.400 0.284 0.000 2.535 215 D HA 0.108 4.748 4.640 -0.000 0.000 0.229 215 D C 0.021 176.644 176.300 0.540 0.000 1.238 215 D CA 0.001 54.218 54.000 0.362 0.000 0.824 215 D CB -0.286 40.745 40.800 0.385 0.000 1.045 215 D HN 0.420 nan 8.370 nan 0.000 0.500 216 H N -0.732 118.501 119.070 0.272 0.000 3.085 216 H HA 0.057 4.613 4.556 -0.000 0.000 0.356 216 H C -0.818 174.623 175.328 0.187 0.000 1.178 216 H CA -0.551 55.598 56.048 0.167 0.000 1.214 216 H CB 1.201 30.866 29.762 -0.161 0.000 1.881 216 H HN -0.175 nan 8.280 nan 0.000 0.538 217 Y N 3.111 123.317 120.300 -0.156 0.000 2.315 217 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 217 Y C 2.448 178.429 175.900 0.135 0.000 1.154 217 Y CA 2.459 60.586 58.100 0.045 0.000 1.229 217 Y CB 0.088 38.544 38.460 -0.006 0.000 0.980 217 Y HN 0.580 nan 8.280 nan 0.000 0.540 218 S N -0.864 115.042 115.700 0.343 0.000 2.474 218 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 218 S C 1.409 176.033 174.600 0.040 0.000 0.997 218 S CA 1.031 59.324 58.200 0.155 0.000 0.949 218 S CB -0.330 62.955 63.200 0.141 0.000 0.766 218 S HN 0.502 nan 8.310 nan 0.000 0.517 219 K N 1.540 121.991 120.400 0.084 0.000 2.437 219 K HA 0.163 4.482 4.320 -0.000 0.000 0.205 219 K C 0.306 176.941 176.600 0.057 0.000 1.026 219 K CA -0.381 55.946 56.287 0.066 0.000 1.153 219 K CB 0.315 32.882 32.500 0.113 0.000 0.863 219 K HN 0.560 nan 8.250 nan 0.000 0.502 220 R N 0.511 120.995 120.500 -0.028 0.000 2.679 220 R HA -0.005 4.335 4.340 -0.000 0.000 0.268 220 R C -0.593 175.715 176.300 0.013 0.000 1.044 220 R CA -0.336 55.743 56.100 -0.034 0.000 1.105 220 R CB 0.120 30.257 30.300 -0.272 0.000 0.989 220 R HN -0.056 nan 8.270 nan 0.000 0.447 221 Y N 2.348 122.620 120.300 -0.047 0.000 2.335 221 Y HA 0.092 4.642 4.550 -0.000 0.000 0.331 221 Y C 0.603 176.464 175.900 -0.066 0.000 1.094 221 Y CA 0.223 58.303 58.100 -0.035 0.000 1.253 221 Y CB 1.297 39.758 38.460 0.002 0.000 1.203 221 Y HN 0.844 nan 8.280 nan 0.000 0.508 222 T N 1.577 115.756 114.554 -0.626 0.000 3.132 222 T HA 0.398 4.748 4.350 -0.000 0.000 0.274 222 T C 0.786 175.082 174.700 -0.672 0.000 1.011 222 T CA 0.067 61.856 62.100 -0.517 0.000 0.899 222 T CB -0.371 68.317 68.868 -0.301 0.000 1.089 222 T HN 0.740 nan 8.240 nan 0.000 0.543 223 G N 1.486 109.444 108.800 -1.404 0.000 2.516 223 G HA2 0.395 4.355 3.960 -0.000 0.000 0.276 223 G HA3 0.395 4.355 3.960 -0.000 0.000 0.276 223 G C 0.987 175.705 174.900 -0.303 0.000 1.390 223 G CA 0.248 44.867 45.100 -0.802 0.000 1.050 223 G HN 0.364 nan 8.290 nan 0.000 0.519 224 T N -2.888 111.663 114.554 -0.005 0.000 3.022 224 T HA 0.204 4.554 4.350 -0.000 0.000 0.250 224 T C 0.938 175.737 174.700 0.165 0.000 1.060 224 T CA 0.064 62.204 62.100 0.067 0.000 1.013 224 T CB -0.008 68.881 68.868 0.034 0.000 0.982 224 T HN 0.467 nan 8.240 nan 0.000 0.508 225 Q N 1.601 121.572 119.800 0.284 0.000 2.454 225 Q HA 0.188 4.528 4.340 -0.000 0.000 0.247 225 Q C -0.077 176.030 176.000 0.179 0.000 1.028 225 Q CA 0.238 56.161 55.803 0.199 0.000 0.910 225 Q CB 0.191 29.018 28.738 0.148 0.000 1.276 225 Q HN 0.362 nan 8.270 nan 0.000 0.489 226 D N 1.430 121.896 120.400 0.109 0.000 2.708 226 D HA -0.224 4.416 4.640 -0.000 0.000 0.236 226 D C -0.836 175.526 176.300 0.104 0.000 1.146 226 D CA 0.851 54.923 54.000 0.120 0.000 0.662 226 D CB -1.310 39.551 40.800 0.101 0.000 1.059 226 D HN 0.771 nan 8.370 nan 0.000 0.428 227 N N -1.039 117.715 118.700 0.090 0.000 2.721 227 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 227 N C 0.959 176.487 175.510 0.031 0.000 1.072 227 N CA 1.915 54.993 53.050 0.046 0.000 0.710 227 N CB -1.474 37.011 38.487 -0.003 0.000 0.993 227 N HN 1.222 nan 8.380 nan 0.000 0.547 228 G N -1.635 107.225 108.800 0.100 0.000 2.132 228 G HA2 0.053 4.013 3.960 -0.000 0.000 0.228 228 G HA3 0.053 4.013 3.960 -0.000 0.000 0.228 228 G C 0.749 175.767 174.900 0.196 0.000 1.000 228 G CA 0.690 45.852 45.100 0.103 0.000 0.693 228 G HN 1.538 nan 8.290 nan 0.000 0.515 229 G N -1.887 107.066 108.800 0.256 0.000 2.256 229 G HA2 -0.006 3.953 3.960 -0.000 0.000 0.272 229 G HA3 -0.006 3.953 3.960 -0.000 0.000 0.272 229 G C 1.674 176.629 174.900 0.091 0.000 1.076 229 G CA 1.432 46.660 45.100 0.213 0.000 0.882 229 G HN 2.154 nan 8.290 nan 0.000 0.497 230 V N -3.512 116.382 119.914 -0.033 0.000 2.490 230 V HA -0.104 4.016 4.120 -0.000 0.000 0.250 230 V C 1.992 177.980 176.094 -0.177 0.000 1.061 230 V CA 2.545 64.731 62.300 -0.190 0.000 1.064 230 V CB -0.649 30.831 31.823 -0.572 0.000 0.670 230 V HN 0.532 nan 8.190 nan 0.000 0.461 231 H N -0.761 118.334 119.070 0.043 0.000 2.553 231 H HA 0.423 4.979 4.556 -0.000 0.000 0.265 231 H C 1.825 177.196 175.328 0.071 0.000 0.964 231 H CA 0.962 57.059 56.048 0.083 0.000 1.156 231 H CB 0.204 30.011 29.762 0.074 0.000 1.411 231 H HN 0.425 nan 8.280 nan 0.000 0.558 232 I N -0.182 120.473 120.570 0.143 0.000 2.681 232 I HA -0.104 4.066 4.170 -0.000 0.000 0.247 232 I C 1.370 177.581 176.117 0.156 0.000 1.091 232 I CA 0.305 61.669 61.300 0.107 0.000 1.442 232 I CB 0.045 38.050 38.000 0.007 0.000 1.219 232 I HN 0.138 nan 8.210 nan 0.000 0.451 233 N N 1.182 119.998 118.700 0.193 0.000 2.573 233 N HA -0.099 4.641 4.740 -0.000 0.000 0.187 233 N C 1.865 177.575 175.510 0.334 0.000 1.107 233 N CA 1.269 54.489 53.050 0.284 0.000 0.918 233 N CB -0.245 38.420 38.487 0.296 0.000 0.966 233 N HN 0.374 nan 8.380 nan 0.000 0.448 234 S N -0.601 115.238 115.700 0.231 0.000 2.442 234 S HA -0.051 4.419 4.470 -0.000 0.000 0.236 234 S C 2.113 176.793 174.600 0.134 0.000 1.007 234 S CA 0.961 59.268 58.200 0.178 0.000 0.965 234 S CB -0.769 62.521 63.200 0.150 0.000 0.773 234 S HN 0.312 nan 8.310 nan 0.000 0.504 235 G N 2.003 110.893 108.800 0.149 0.000 2.450 235 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.220 235 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.220 235 G C 1.322 176.283 174.900 0.101 0.000 1.130 235 G CA 0.918 46.089 45.100 0.118 0.000 0.760 235 G HN 0.596 nan 8.290 nan 0.000 0.557 236 I N 0.656 121.313 120.570 0.145 0.000 2.252 236 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 236 I C 2.371 178.475 176.117 -0.021 0.000 1.102 236 I CA 0.558 61.936 61.300 0.131 0.000 1.385 236 I CB -0.086 38.091 38.000 0.295 0.000 1.064 236 I HN 0.076 nan 8.210 nan 0.000 0.414 237 I N 0.564 121.074 120.570 -0.099 0.000 2.406 237 I HA -0.163 4.007 4.170 -0.000 0.000 0.249 237 I C 2.121 178.179 176.117 -0.098 0.000 1.122 237 I CA 1.222 62.432 61.300 -0.150 0.000 1.431 237 I CB -1.547 36.357 38.000 -0.160 0.000 1.087 237 I HN 0.269 nan 8.210 nan 0.000 0.424 238 N N 1.498 120.174 118.700 -0.039 0.000 2.120 238 N HA -0.219 4.520 4.740 -0.000 0.000 0.188 238 N C 1.831 177.313 175.510 -0.046 0.000 1.024 238 N CA 1.204 54.240 53.050 -0.023 0.000 0.852 238 N CB -0.275 38.235 38.487 0.038 0.000 1.003 238 N HN 0.253 nan 8.380 nan 0.000 0.424 239 K N 1.187 121.550 120.400 -0.061 0.000 2.057 239 K HA 0.068 4.388 4.320 -0.000 0.000 0.207 239 K C 1.779 178.294 176.600 -0.141 0.000 1.049 239 K CA 1.287 57.511 56.287 -0.104 0.000 0.931 239 K CB -0.542 31.889 32.500 -0.116 0.000 0.714 239 K HN 0.108 nan 8.250 nan 0.000 0.440 240 A N 0.520 123.219 122.820 -0.202 0.000 1.902 240 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 240 A C 2.378 179.778 177.584 -0.307 0.000 1.181 240 A CA 2.028 53.858 52.037 -0.346 0.000 0.623 240 A CB -1.079 17.523 19.000 -0.664 0.000 0.818 240 A HN 0.431 nan 8.150 nan 0.000 0.443 241 A N -1.487 121.177 122.820 -0.260 0.000 1.902 241 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 241 A C 2.145 179.571 177.584 -0.263 0.000 1.181 241 A CA 1.664 53.522 52.037 -0.300 0.000 0.623 241 A CB -0.830 17.918 19.000 -0.419 0.000 0.818 241 A HN 0.760 nan 8.150 nan 0.000 0.443 242 Y N 0.538 120.608 120.300 -0.383 0.000 2.181 242 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 242 Y C 1.911 177.474 175.900 -0.561 0.000 1.146 242 Y CA 1.850 59.549 58.100 -0.667 0.000 1.164 242 Y CB -0.307 37.808 38.460 -0.575 0.000 0.982 242 Y HN 0.215 nan 8.280 nan 0.000 0.515 243 L N -0.433 120.542 121.223 -0.413 0.000 2.056 243 L HA -0.227 4.112 4.340 -0.000 0.000 0.207 243 L C 2.456 179.111 176.870 -0.358 0.000 1.078 243 L CA 1.406 56.009 54.840 -0.395 0.000 0.749 243 L CB -0.557 41.377 42.059 -0.209 0.000 0.901 243 L HN 0.269 nan 8.230 nan 0.000 0.433 244 I N -0.993 119.411 120.570 -0.277 0.000 2.208 244 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 244 I C 2.817 178.805 176.117 -0.215 0.000 1.097 244 I CA 1.563 62.757 61.300 -0.177 0.000 1.363 244 I CB -0.269 37.694 38.000 -0.062 0.000 1.051 244 I HN 0.239 nan 8.210 nan 0.000 0.413 245 S N -0.113 115.400 115.700 -0.311 0.000 2.348 245 S HA -0.130 4.340 4.470 -0.000 0.000 0.219 245 S C 1.956 176.323 174.600 -0.387 0.000 1.033 245 S CA 1.014 59.040 58.200 -0.289 0.000 0.974 245 S CB 0.048 63.119 63.200 -0.215 0.000 0.868 245 S HN 0.349 nan 8.310 nan 0.000 0.459 246 Q N 0.366 119.752 119.800 -0.691 0.000 2.376 246 Q HA 0.314 4.654 4.340 -0.000 0.000 0.206 246 Q C 1.319 177.030 176.000 -0.483 0.000 0.921 246 Q CA 0.674 56.078 55.803 -0.665 0.000 0.911 246 Q CB -0.291 27.759 28.738 -1.147 0.000 1.032 246 Q HN 0.637 nan 8.270 nan 0.000 0.510 247 G N -0.110 108.414 108.800 -0.460 0.000 2.828 247 G HA2 0.159 4.119 3.960 -0.000 0.000 0.463 247 G HA3 0.159 4.119 3.960 -0.000 0.000 0.463 247 G C 0.063 174.818 174.900 -0.241 0.000 1.394 247 G CA -0.039 44.894 45.100 -0.278 0.000 0.862 247 G HN 0.785 nan 8.290 nan 0.000 0.540 248 G N -2.555 106.168 108.800 -0.129 0.000 2.361 248 G HA2 0.601 4.561 3.960 -0.000 0.000 0.331 248 G HA3 0.601 4.561 3.960 -0.000 0.000 0.331 248 G C -0.675 174.215 174.900 -0.017 0.000 1.324 248 G CA 0.501 45.561 45.100 -0.067 0.000 0.984 248 G HN 1.806 nan 8.290 nan 0.000 0.586 249 T N 0.513 115.076 114.554 0.015 0.000 2.770 249 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 249 T C -0.924 173.837 174.700 0.102 0.000 0.988 249 T CA -0.190 61.937 62.100 0.046 0.000 0.957 249 T CB 1.212 70.092 68.868 0.020 0.000 0.930 249 T HN 0.784 nan 8.240 nan 0.000 0.443 250 H N 2.007 121.080 119.070 0.005 0.000 2.658 250 H HA 0.349 4.905 4.556 -0.000 0.000 0.337 250 H C -0.754 174.641 175.328 0.112 0.000 1.009 250 H CA -1.051 54.996 56.048 -0.000 0.000 1.231 250 H CB 0.173 29.975 29.762 0.066 0.000 1.508 250 H HN 0.668 nan 8.280 nan 0.000 0.517 251 Y N 2.976 123.141 120.300 -0.226 0.000 3.491 251 Y HA -0.249 4.301 4.550 -0.000 0.000 0.215 251 Y C 1.630 177.491 175.900 -0.066 0.000 1.219 251 Y CA 1.772 59.756 58.100 -0.193 0.000 1.485 251 Y CB -1.478 36.827 38.460 -0.259 0.000 1.450 251 Y HN 1.094 nan 8.280 nan 0.000 0.603 252 G N -2.146 106.685 108.800 0.052 0.000 2.179 252 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 252 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 252 G C -0.105 174.833 174.900 0.064 0.000 0.977 252 G CA -0.013 45.118 45.100 0.052 0.000 0.641 252 G HN 0.681 nan 8.290 nan 0.000 0.533 253 V N 1.663 121.633 119.914 0.093 0.000 2.370 253 V HA 0.629 4.749 4.120 -0.000 0.000 0.279 253 V C 0.463 176.601 176.094 0.073 0.000 1.029 253 V CA -0.254 62.098 62.300 0.088 0.000 0.870 253 V CB 1.703 33.596 31.823 0.117 0.000 0.984 253 V HN 0.316 nan 8.190 nan 0.000 0.451 254 S N 4.006 119.731 115.700 0.043 0.000 2.499 254 S HA 0.639 5.109 4.470 -0.000 0.000 0.279 254 S C -0.268 174.336 174.600 0.008 0.000 1.219 254 S CA -0.507 57.706 58.200 0.021 0.000 1.062 254 S CB 1.523 64.728 63.200 0.008 0.000 0.978 254 S HN 0.482 nan 8.310 nan 0.000 0.489 255 V N 3.627 123.533 119.914 -0.014 0.000 2.540 255 V HA 0.382 4.502 4.120 -0.000 0.000 0.302 255 V C -0.305 175.749 176.094 -0.067 0.000 1.035 255 V CA -0.833 61.444 62.300 -0.038 0.000 0.873 255 V CB 1.892 33.680 31.823 -0.059 0.000 0.992 255 V HN 0.663 nan 8.190 nan 0.000 0.428 256 V N 3.836 123.712 119.914 -0.062 0.000 2.385 256 V HA 0.487 4.607 4.120 -0.000 0.000 0.269 256 V C 1.083 177.115 176.094 -0.103 0.000 1.043 256 V CA -0.192 62.063 62.300 -0.075 0.000 0.906 256 V CB 1.176 32.965 31.823 -0.056 0.000 0.995 256 V HN 1.005 nan 8.190 nan 0.000 0.467 257 G N 4.093 112.812 108.800 -0.135 0.000 2.441 257 G HA2 0.383 4.343 3.960 -0.000 0.000 0.243 257 G HA3 0.383 4.343 3.960 -0.000 0.000 0.243 257 G C 0.624 175.444 174.900 -0.133 0.000 1.281 257 G CA -0.298 44.702 45.100 -0.168 0.000 0.854 257 G HN 0.987 nan 8.290 nan 0.000 0.560 258 I N -0.188 120.303 120.570 -0.131 0.000 4.082 258 I HA 0.538 4.708 4.170 -0.000 0.000 0.337 258 I C 0.812 176.866 176.117 -0.104 0.000 1.352 258 I CA 0.034 61.261 61.300 -0.120 0.000 1.097 258 I CB -0.178 37.741 38.000 -0.134 0.000 1.048 258 I HN 0.910 nan 8.210 nan 0.000 0.393 259 G N 1.962 110.699 108.800 -0.105 0.000 2.662 259 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 259 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 259 G C 0.073 174.946 174.900 -0.046 0.000 1.271 259 G CA -0.296 44.757 45.100 -0.078 0.000 0.816 259 G HN 0.299 nan 8.290 nan 0.000 0.608 260 R N -0.045 120.429 120.500 -0.043 0.000 2.092 260 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 260 R C 2.047 178.359 176.300 0.019 0.000 1.119 260 R CA 1.690 57.773 56.100 -0.027 0.000 0.970 260 R CB -0.195 30.002 30.300 -0.171 0.000 0.864 260 R HN 0.650 nan 8.270 nan 0.000 0.440 261 D N 0.905 121.320 120.400 0.025 0.000 2.104 261 D HA -0.159 4.480 4.640 -0.000 0.000 0.194 261 D C 1.671 178.045 176.300 0.124 0.000 0.994 261 D CA 1.368 55.410 54.000 0.070 0.000 0.830 261 D CB -0.051 40.778 40.800 0.048 0.000 0.959 261 D HN 0.226 nan 8.370 nan 0.000 0.452 262 K N 0.195 120.655 120.400 0.100 0.000 2.148 262 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 262 K C 2.144 178.871 176.600 0.212 0.000 1.050 262 K CA 0.205 56.589 56.287 0.162 0.000 0.942 262 K CB -0.128 32.373 32.500 0.002 0.000 0.724 262 K HN 0.023 nan 8.250 nan 0.000 0.446 263 L N 0.988 122.296 121.223 0.142 0.000 2.012 263 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 263 L C 2.114 179.127 176.870 0.240 0.000 1.073 263 L CA 2.127 57.065 54.840 0.163 0.000 0.748 263 L CB -1.014 41.065 42.059 0.034 0.000 0.891 263 L HN 0.160 nan 8.230 nan 0.000 0.431 264 G N -0.767 108.162 108.800 0.215 0.000 2.418 264 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 264 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 264 G C 1.682 176.925 174.900 0.571 0.000 1.158 264 G CA 0.906 46.229 45.100 0.373 0.000 0.771 264 G HN 0.435 nan 8.290 nan 0.000 0.545 265 K N -0.158 120.517 120.400 0.457 0.000 2.057 265 K HA 0.043 4.363 4.320 -0.000 0.000 0.207 265 K C 2.461 179.304 176.600 0.405 0.000 1.049 265 K CA 0.941 57.487 56.287 0.432 0.000 0.931 265 K CB -0.231 32.462 32.500 0.323 0.000 0.714 265 K HN 0.329 nan 8.250 nan 0.000 0.440 266 I N -0.035 120.775 120.570 0.400 0.000 2.179 266 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 266 I C 1.961 178.254 176.117 0.293 0.000 1.088 266 I CA 1.334 62.832 61.300 0.330 0.000 1.357 266 I CB -0.204 38.001 38.000 0.341 0.000 1.051 266 I HN 0.029 nan 8.210 nan 0.000 0.409 267 F N -0.408 119.695 119.950 0.255 0.000 2.259 267 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 267 F C 2.398 178.420 175.800 0.370 0.000 1.088 267 F CA 1.211 59.373 58.000 0.270 0.000 1.358 267 F CB -0.706 38.395 39.000 0.169 0.000 1.040 267 F HN 0.033 nan 8.300 nan 0.000 0.505 268 Y N 0.766 121.361 120.300 0.491 0.000 2.200 268 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 268 Y C 2.701 178.653 175.900 0.085 0.000 1.137 268 Y CA 1.697 59.916 58.100 0.199 0.000 1.163 268 Y CB -0.384 37.992 38.460 -0.140 0.000 0.988 268 Y HN -0.079 nan 8.280 nan 0.000 0.518 269 R N 0.084 120.670 120.500 0.143 0.000 2.075 269 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 269 R C 2.356 178.634 176.300 -0.036 0.000 1.126 269 R CA 1.228 57.337 56.100 0.016 0.000 0.963 269 R CB -0.512 29.858 30.300 0.116 0.000 0.858 269 R HN 0.414 nan 8.270 nan 0.000 0.435 270 A N 1.131 123.977 122.820 0.044 0.000 1.877 270 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 270 A C 2.035 179.611 177.584 -0.014 0.000 1.186 270 A CA 1.339 53.411 52.037 0.057 0.000 0.620 270 A CB -0.647 18.295 19.000 -0.096 0.000 0.822 270 A HN 0.392 nan 8.150 nan 0.000 0.443 271 L N 0.385 121.579 121.223 -0.049 0.000 2.046 271 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 271 L C 2.603 179.356 176.870 -0.196 0.000 1.077 271 L CA 2.951 57.742 54.840 -0.081 0.000 0.747 271 L CB -0.736 41.289 42.059 -0.056 0.000 0.896 271 L HN 0.549 nan 8.230 nan 0.000 0.432 272 T N -4.759 109.581 114.554 -0.357 0.000 3.081 272 T HA 0.024 4.374 4.350 -0.000 0.000 0.255 272 T C 1.547 176.070 174.700 -0.295 0.000 1.113 272 T CA 0.458 62.339 62.100 -0.366 0.000 1.082 272 T CB 0.063 68.593 68.868 -0.564 0.000 0.939 272 T HN 0.389 nan 8.240 nan 0.000 0.506 273 Q N -1.006 118.586 119.800 -0.346 0.000 2.342 273 Q HA 0.256 4.596 4.340 -0.000 0.000 0.261 273 Q C 0.730 176.357 176.000 -0.622 0.000 0.841 273 Q CA 0.505 55.985 55.803 -0.538 0.000 0.969 273 Q CB 0.466 28.720 28.738 -0.806 0.000 1.136 273 Q HN 0.629 nan 8.270 nan 0.000 0.528 274 Y N -0.118 120.135 120.300 -0.079 0.000 2.526 274 Y HA 0.294 4.844 4.550 -0.000 0.000 0.265 274 Y C 0.968 176.832 175.900 -0.059 0.000 1.092 274 Y CA -0.339 57.720 58.100 -0.069 0.000 1.277 274 Y CB 0.703 39.115 38.460 -0.080 0.000 1.228 274 Y HN -0.125 nan 8.280 nan 0.000 0.507 275 L N 1.369 122.635 121.223 0.072 0.000 2.417 275 L HA 0.319 4.659 4.340 -0.000 0.000 0.268 275 L C 0.663 177.549 176.870 0.026 0.000 1.158 275 L CA -0.085 54.781 54.840 0.045 0.000 0.819 275 L CB 0.801 42.883 42.059 0.037 0.000 1.112 275 L HN 0.161 nan 8.230 nan 0.000 0.458 276 T N -1.762 112.811 114.554 0.032 0.000 2.888 276 T HA 0.418 4.768 4.350 -0.000 0.000 0.288 276 T C -2.256 172.465 174.700 0.034 0.000 1.063 276 T CA -1.867 60.247 62.100 0.024 0.000 1.010 276 T CB 1.863 70.744 68.868 0.021 0.000 1.214 276 T HN 0.216 nan 8.240 nan 0.000 0.533 277 P HA -0.044 nan 4.420 nan 0.000 0.217 277 P C 1.224 178.552 177.300 0.048 0.000 1.148 277 P CA 1.411 64.534 63.100 0.039 0.000 0.828 277 P CB -0.118 31.598 31.700 0.027 0.000 0.783 278 T N -5.960 108.617 114.554 0.039 0.000 3.176 278 T HA 0.241 4.591 4.350 -0.000 0.000 0.263 278 T C 0.564 175.291 174.700 0.045 0.000 1.021 278 T CA -0.378 61.745 62.100 0.039 0.000 0.905 278 T CB -0.680 68.203 68.868 0.025 0.000 1.057 278 T HN -0.190 nan 8.240 nan 0.000 0.558 279 S N 3.919 119.652 115.700 0.055 0.000 2.552 279 S HA 0.257 4.727 4.470 -0.000 0.000 0.289 279 S C 0.585 175.243 174.600 0.097 0.000 1.304 279 S CA -0.468 57.769 58.200 0.062 0.000 1.063 279 S CB 0.065 63.303 63.200 0.064 0.000 0.848 279 S HN 0.876 nan 8.310 nan 0.000 0.499 280 N N 1.141 119.897 118.700 0.093 0.000 2.671 280 N HA 0.420 5.160 4.740 -0.000 0.000 0.303 280 N C 0.395 176.067 175.510 0.270 0.000 1.277 280 N CA -0.924 52.212 53.050 0.143 0.000 0.933 280 N CB -0.214 38.304 38.487 0.051 0.000 1.190 280 N HN 0.265 nan 8.380 nan 0.000 0.600 281 F N -0.477 119.487 119.950 0.023 0.000 2.126 281 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 281 F C 2.706 178.430 175.800 -0.126 0.000 1.096 281 F CA 1.178 59.176 58.000 -0.004 0.000 1.255 281 F CB -1.220 37.785 39.000 0.009 0.000 0.997 281 F HN 0.599 nan 8.300 nan 0.000 0.479 282 S N -0.605 115.121 115.700 0.043 0.000 2.382 282 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 282 S C 1.942 176.463 174.600 -0.130 0.000 1.027 282 S CA 1.356 59.499 58.200 -0.096 0.000 0.991 282 S CB -0.209 62.938 63.200 -0.088 0.000 0.823 282 S HN 0.510 nan 8.310 nan 0.000 0.469 283 Q N -0.114 119.646 119.800 -0.067 0.000 2.172 283 Q HA -0.006 4.334 4.340 -0.000 0.000 0.200 283 Q C 2.139 178.060 176.000 -0.131 0.000 0.964 283 Q CA 1.107 56.859 55.803 -0.085 0.000 0.855 283 Q CB -0.240 28.481 28.738 -0.028 0.000 0.918 283 Q HN 0.490 nan 8.270 nan 0.000 0.444 284 L N 1.045 122.198 121.223 -0.117 0.000 2.056 284 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 284 L C 2.359 178.965 176.870 -0.439 0.000 1.078 284 L CA 1.730 56.465 54.840 -0.175 0.000 0.749 284 L CB -0.396 41.628 42.059 -0.058 0.000 0.901 284 L HN 0.040 nan 8.230 nan 0.000 0.433 285 R N -0.320 119.775 120.500 -0.675 0.000 2.083 285 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 285 R C 2.142 178.086 176.300 -0.592 0.000 1.137 285 R CA 1.591 57.017 56.100 -1.124 0.000 0.951 285 R CB -0.491 29.234 30.300 -0.958 0.000 0.851 285 R HN 0.499 nan 8.270 nan 0.000 0.434 286 A N 0.768 123.358 122.820 -0.383 0.000 1.902 286 A HA -0.106 4.213 4.320 -0.000 0.000 0.217 286 A C 2.389 179.785 177.584 -0.313 0.000 1.181 286 A CA 1.752 53.616 52.037 -0.288 0.000 0.623 286 A CB -0.800 18.069 19.000 -0.218 0.000 0.818 286 A HN 0.578 nan 8.150 nan 0.000 0.443 287 A N -0.235 122.408 122.820 -0.294 0.000 1.902 287 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 287 A C 2.496 179.926 177.584 -0.256 0.000 1.181 287 A CA 2.073 53.945 52.037 -0.276 0.000 0.623 287 A CB -0.964 17.970 19.000 -0.111 0.000 0.818 287 A HN 1.042 nan 8.150 nan 0.000 0.443 288 A N -0.650 121.996 122.820 -0.289 0.000 1.898 288 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 288 A C 2.221 179.728 177.584 -0.128 0.000 1.181 288 A CA 1.680 53.575 52.037 -0.238 0.000 0.620 288 A CB -0.857 17.997 19.000 -0.242 0.000 0.819 288 A HN 0.362 nan 8.150 nan 0.000 0.442 289 V N -0.138 119.675 119.914 -0.168 0.000 2.343 289 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 289 V C 2.751 178.776 176.094 -0.116 0.000 1.051 289 V CA 2.352 64.589 62.300 -0.105 0.000 1.036 289 V CB -0.699 31.046 31.823 -0.130 0.000 0.654 289 V HN 0.699 nan 8.190 nan 0.000 0.451 290 Q N 0.345 120.009 119.800 -0.227 0.000 2.124 290 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 290 Q C 2.322 178.231 176.000 -0.153 0.000 0.977 290 Q CA 2.248 57.878 55.803 -0.288 0.000 0.850 290 Q CB -0.447 27.901 28.738 -0.651 0.000 0.901 290 Q HN 0.608 nan 8.270 nan 0.000 0.429 291 S N 0.029 115.681 115.700 -0.079 0.000 2.356 291 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 291 S C 1.919 176.559 174.600 0.067 0.000 1.032 291 S CA 1.023 59.281 58.200 0.097 0.000 1.005 291 S CB -0.604 62.668 63.200 0.121 0.000 0.867 291 S HN 0.604 nan 8.310 nan 0.000 0.449 292 A N 1.170 124.040 122.820 0.083 0.000 1.933 292 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 292 A C 2.295 179.957 177.584 0.130 0.000 1.175 292 A CA 1.939 54.088 52.037 0.187 0.000 0.628 292 A CB -1.202 17.921 19.000 0.206 0.000 0.814 292 A HN 0.472 nan 8.150 nan 0.000 0.444 293 T N 0.328 114.913 114.554 0.051 0.000 2.777 293 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 293 T C 1.493 176.195 174.700 0.004 0.000 1.040 293 T CA 1.497 63.614 62.100 0.028 0.000 1.141 293 T CB -0.404 68.458 68.868 -0.011 0.000 0.868 293 T HN 0.478 nan 8.240 nan 0.000 0.444 294 D N 1.201 121.598 120.400 -0.005 0.000 2.123 294 D HA -0.030 4.610 4.640 -0.000 0.000 0.196 294 D C 2.069 178.313 176.300 -0.094 0.000 0.992 294 D CA 0.920 54.912 54.000 -0.013 0.000 0.833 294 D CB -0.285 40.541 40.800 0.044 0.000 0.954 294 D HN 0.340 nan 8.370 nan 0.000 0.455 295 L N -1.242 119.853 121.223 -0.212 0.000 2.209 295 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 295 L C 1.368 177.823 176.870 -0.690 0.000 1.094 295 L CA 0.769 55.284 54.840 -0.541 0.000 0.790 295 L CB -0.042 41.480 42.059 -0.895 0.000 0.932 295 L HN 0.045 nan 8.230 nan 0.000 0.447 296 Y N -0.750 119.573 120.300 0.038 0.000 2.499 296 Y HA 0.510 5.060 4.550 -0.000 0.000 0.253 296 Y C 0.968 176.880 175.900 0.020 0.000 1.105 296 Y CA -0.227 57.890 58.100 0.029 0.000 1.240 296 Y CB 0.589 39.068 38.460 0.031 0.000 1.289 296 Y HN 0.049 nan 8.280 nan 0.000 0.534 297 G N 0.436 109.302 108.800 0.111 0.000 2.697 297 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 297 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 297 G C 0.640 175.581 174.900 0.068 0.000 1.179 297 G CA -0.229 44.915 45.100 0.073 0.000 0.765 297 G HN 0.375 nan 8.290 nan 0.000 0.649 298 S N -0.861 114.861 115.700 0.038 0.000 2.442 298 S HA -0.055 4.415 4.470 -0.000 0.000 0.236 298 S C 1.959 176.576 174.600 0.028 0.000 1.007 298 S CA 2.284 60.499 58.200 0.026 0.000 0.965 298 S CB -0.191 63.015 63.200 0.009 0.000 0.773 298 S HN 2.241 nan 8.310 nan 0.000 0.504 299 T N 0.277 114.850 114.554 0.031 0.000 3.214 299 T HA 0.378 4.728 4.350 -0.000 0.000 0.264 299 T C 0.469 175.187 174.700 0.031 0.000 1.012 299 T CA -0.101 62.014 62.100 0.025 0.000 0.901 299 T CB -0.310 68.570 68.868 0.019 0.000 1.070 299 T HN 0.464 nan 8.240 nan 0.000 0.561 300 S N 0.413 116.142 115.700 0.047 0.000 2.632 300 S HA 0.311 4.781 4.470 -0.000 0.000 0.267 300 S C 1.223 175.834 174.600 0.017 0.000 1.276 300 S CA -0.622 57.605 58.200 0.045 0.000 0.998 300 S CB 1.709 64.969 63.200 0.099 0.000 0.953 300 S HN 0.197 nan 8.310 nan 0.000 0.547 301 Q N 0.671 120.463 119.800 -0.013 0.000 2.167 301 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 301 Q C 1.534 177.508 176.000 -0.042 0.000 0.970 301 Q CA 1.918 57.702 55.803 -0.032 0.000 0.855 301 Q CB -0.566 28.141 28.738 -0.052 0.000 0.911 301 Q HN 0.858 nan 8.270 nan 0.000 0.438 302 E N -0.761 119.395 120.200 -0.075 0.000 2.058 302 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 302 E C 1.961 178.579 176.600 0.030 0.000 0.997 302 E CA 1.552 57.902 56.400 -0.082 0.000 0.801 302 E CB -0.358 29.206 29.700 -0.227 0.000 0.746 302 E HN 0.199 nan 8.360 nan 0.000 0.450 303 V N 0.836 120.790 119.914 0.066 0.000 2.358 303 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 303 V C 2.178 178.301 176.094 0.048 0.000 1.047 303 V CA 1.729 64.071 62.300 0.070 0.000 1.035 303 V CB -0.822 31.038 31.823 0.062 0.000 0.658 303 V HN 0.358 nan 8.190 nan 0.000 0.452 304 A N -0.392 122.446 122.820 0.030 0.000 1.902 304 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 304 A C 2.489 180.090 177.584 0.027 0.000 1.181 304 A CA 2.340 54.391 52.037 0.023 0.000 0.623 304 A CB -0.712 18.294 19.000 0.009 0.000 0.818 304 A HN 0.508 nan 8.150 nan 0.000 0.443 305 S N -0.548 115.161 115.700 0.015 0.000 2.383 305 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 305 S C 1.868 176.494 174.600 0.043 0.000 1.026 305 S CA 1.312 59.516 58.200 0.006 0.000 0.981 305 S CB -0.384 62.800 63.200 -0.027 0.000 0.818 305 S HN 0.345 nan 8.310 nan 0.000 0.472 306 V N 1.974 121.941 119.914 0.089 0.000 2.343 306 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 306 V C 2.253 178.500 176.094 0.255 0.000 1.051 306 V CA 1.605 64.017 62.300 0.186 0.000 1.036 306 V CB -0.515 31.428 31.823 0.200 0.000 0.654 306 V HN 0.429 nan 8.190 nan 0.000 0.451 307 K N -0.572 119.921 120.400 0.155 0.000 2.057 307 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 307 K C 2.343 179.024 176.600 0.135 0.000 1.049 307 K CA 1.242 57.612 56.287 0.139 0.000 0.931 307 K CB -0.231 32.308 32.500 0.065 0.000 0.714 307 K HN 0.388 nan 8.250 nan 0.000 0.440 308 Q N 0.223 120.074 119.800 0.085 0.000 2.084 308 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 308 Q C 2.224 178.258 176.000 0.057 0.000 0.978 308 Q CA 1.561 57.401 55.803 0.062 0.000 0.844 308 Q CB -0.288 28.469 28.738 0.032 0.000 0.898 308 Q HN 0.331 nan 8.270 nan 0.000 0.426 309 A N 0.123 122.955 122.820 0.021 0.000 1.877 309 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 309 A C 1.894 179.406 177.584 -0.120 0.000 1.186 309 A CA 1.239 53.225 52.037 -0.084 0.000 0.620 309 A CB -0.826 18.058 19.000 -0.193 0.000 0.822 309 A HN 0.278 nan 8.150 nan 0.000 0.443 310 F N 0.478 120.439 119.950 0.019 0.000 2.234 310 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 310 F C 2.025 177.820 175.800 -0.008 0.000 1.087 310 F CA 1.428 59.425 58.000 -0.005 0.000 1.340 310 F CB -0.201 38.781 39.000 -0.029 0.000 1.031 310 F HN 0.201 nan 8.300 nan 0.000 0.500 311 D N 0.057 120.556 120.400 0.165 0.000 2.117 311 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 311 D C 2.381 178.748 176.300 0.112 0.000 0.982 311 D CA 1.339 55.406 54.000 0.110 0.000 0.828 311 D CB -0.548 40.308 40.800 0.093 0.000 0.967 311 D HN 0.220 nan 8.370 nan 0.000 0.464 312 A N 0.674 123.571 122.820 0.129 0.000 1.940 312 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 312 A C 2.190 179.943 177.584 0.283 0.000 1.176 312 A CA 1.817 53.984 52.037 0.217 0.000 0.631 312 A CB -0.515 18.624 19.000 0.231 0.000 0.814 312 A HN 0.254 nan 8.150 nan 0.000 0.446 313 V N -3.836 116.157 119.914 0.132 0.000 3.514 313 V HA 0.538 4.658 4.120 -0.000 0.000 0.301 313 V C 1.228 177.065 176.094 -0.428 0.000 1.346 313 V CA 0.495 62.796 62.300 0.002 0.000 1.156 313 V CB -0.938 30.911 31.823 0.044 0.000 1.029 313 V HN 1.487 nan 8.190 nan 0.000 0.428 314 G N 0.249 108.851 108.800 -0.330 0.000 2.160 314 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.251 314 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.251 314 G C 0.013 174.832 174.900 -0.135 0.000 1.008 314 G CA 0.184 45.106 45.100 -0.296 0.000 0.724 314 G HN 0.889 nan 8.290 nan 0.000 0.514 315 V N 1.093 120.967 119.914 -0.065 0.000 2.348 315 V HA 0.509 4.629 4.120 -0.000 0.000 0.270 315 V C 0.687 176.741 176.094 -0.067 0.000 1.037 315 V CA -0.069 62.162 62.300 -0.115 0.000 0.872 315 V CB 1.360 33.248 31.823 0.109 0.000 1.002 315 V HN 0.497 nan 8.190 nan 0.000 0.464 316 K N 0.000 120.318 120.400 -0.137 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 316 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543