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 3fsg_1_B DATA FIRST_RESID 2 DATA SEQUENCE KEYLTRSNIS YFSIGSGTPI IFLHGLSLDK QSTXLFFEPL SNVGQYQRIY DATA SEQUENCE LDLPGXGNSD PISPSTSDNV LETLIEAIEE IIGARRFILY GHSYGGYLAQ DATA SEQUENCE AIAFHLKDQT LGVFLTCPVI TADHSKRLTG KHINILEEDI NPVENKEYFA DATA SEQUENCE DFLSXNVIIN NQAWHDYQNL IIPGLQKEDK TFIDQLQNNY SFTFEEKLKN DATA SEQUENCE INYQFPFKIX VGRNDQVVGY QEQLKLINHN ENGEIVLLNR TGHNLXIDQR DATA SEQUENCE EAVGFHFDLF LDELN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.314 176.600 -0.477 0.000 0.988 2 K CA 0.000 56.064 56.287 -0.371 0.000 0.838 2 K CB 0.000 32.140 32.500 -0.600 0.000 1.064 3 E N 2.945 122.931 120.200 -0.356 0.000 2.249 3 E HA 0.294 4.644 4.350 -0.000 0.000 0.280 3 E C -1.047 175.158 176.600 -0.657 0.000 1.016 3 E CA -0.420 55.748 56.400 -0.387 0.000 0.830 3 E CB 0.677 30.237 29.700 -0.232 0.000 1.081 3 E HN 0.366 nan 8.360 nan 0.000 0.395 4 Y N 2.365 122.373 120.300 -0.487 0.000 2.602 4 Y HA 0.553 5.103 4.550 -0.000 0.000 0.330 4 Y C -0.379 175.257 175.900 -0.441 0.000 1.114 4 Y CA -0.976 56.777 58.100 -0.577 0.000 1.182 4 Y CB 1.325 39.129 38.460 -1.092 0.000 1.305 4 Y HN 0.434 nan 8.280 nan 0.000 0.502 5 L N 1.144 122.379 121.223 0.021 0.000 2.470 5 L HA 0.528 4.868 4.340 -0.000 0.000 0.268 5 L C -0.104 176.906 176.870 0.233 0.000 0.964 5 L CA -0.367 54.548 54.840 0.125 0.000 0.839 5 L CB 1.854 43.943 42.059 0.051 0.000 1.276 5 L HN 0.830 nan 8.230 nan 0.000 0.403 6 T N 0.371 115.087 114.554 0.270 0.000 2.788 6 T HA 0.361 4.711 4.350 -0.000 0.000 0.280 6 T C 1.223 175.982 174.700 0.099 0.000 0.984 6 T CA -0.319 61.891 62.100 0.184 0.000 0.972 6 T CB 0.769 69.706 68.868 0.114 0.000 1.039 6 T HN 0.669 nan 8.240 nan 0.000 0.530 7 R N 0.359 120.898 120.500 0.065 0.000 2.120 7 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 7 R C 2.566 178.886 176.300 0.034 0.000 1.123 7 R CA 1.549 57.674 56.100 0.042 0.000 0.975 7 R CB -0.500 29.817 30.300 0.029 0.000 0.866 7 R HN 0.822 nan 8.270 nan 0.000 0.446 8 S N 0.749 116.468 115.700 0.032 0.000 2.607 8 S HA 0.013 4.483 4.470 -0.000 0.000 0.224 8 S C 0.241 174.856 174.600 0.025 0.000 0.969 8 S CA -0.142 58.073 58.200 0.024 0.000 0.927 8 S CB -0.162 63.048 63.200 0.017 0.000 0.772 8 S HN 0.276 nan 8.310 nan 0.000 0.533 9 N N 1.233 119.957 118.700 0.040 0.000 2.738 9 N HA -0.109 4.631 4.740 -0.000 0.000 0.249 9 N C -1.050 174.483 175.510 0.040 0.000 1.047 9 N CA 0.532 53.605 53.050 0.038 0.000 0.707 9 N CB -1.309 37.187 38.487 0.014 0.000 0.937 9 N HN 0.393 nan 8.380 nan 0.000 0.545 10 I N 0.531 121.144 120.570 0.072 0.000 2.325 10 I HA 0.110 4.279 4.170 -0.000 0.000 0.291 10 I C 1.137 177.360 176.117 0.175 0.000 1.019 10 I CA -0.234 61.123 61.300 0.094 0.000 1.302 10 I CB 1.250 39.295 38.000 0.076 0.000 1.401 10 I HN 0.074 nan 8.210 nan 0.000 0.485 11 S N 7.791 123.561 115.700 0.115 0.000 2.565 11 S HA 0.583 5.053 4.470 -0.000 0.000 0.274 11 S C -0.793 173.892 174.600 0.142 0.000 1.309 11 S CA -0.148 58.092 58.200 0.067 0.000 1.043 11 S CB 0.309 63.475 63.200 -0.056 0.000 0.939 11 S HN 0.460 nan 8.310 nan 0.000 0.504 12 Y N 1.394 121.642 120.300 -0.086 0.000 2.624 12 Y HA 0.737 5.287 4.550 -0.000 0.000 0.334 12 Y C -1.849 174.021 175.900 -0.050 0.000 1.155 12 Y CA -1.636 56.419 58.100 -0.075 0.000 1.046 12 Y CB 0.436 38.942 38.460 0.076 0.000 1.316 12 Y HN 0.409 nan 8.280 nan 0.000 0.457 13 F N 1.188 121.365 119.950 0.380 0.000 2.432 13 F HA 0.738 5.265 4.527 -0.000 0.000 0.329 13 F C 0.264 176.382 175.800 0.530 0.000 1.076 13 F CA -0.968 57.232 58.000 0.333 0.000 1.018 13 F CB 2.154 41.327 39.000 0.287 0.000 1.201 13 F HN 0.554 nan 8.300 nan 0.000 0.489 14 S N 2.977 119.091 115.700 0.690 0.000 2.677 14 S HA 0.749 5.219 4.470 -0.000 0.000 0.283 14 S C -1.292 173.539 174.600 0.386 0.000 1.159 14 S CA -0.487 58.009 58.200 0.494 0.000 1.001 14 S CB 0.231 63.674 63.200 0.404 0.000 1.032 14 S HN 0.491 nan 8.310 nan 0.000 0.487 15 I N 4.318 125.072 120.570 0.307 0.000 2.447 15 I HA 0.678 4.848 4.170 -0.000 0.000 0.287 15 I C 0.664 176.893 176.117 0.188 0.000 1.023 15 I CA -0.464 60.977 61.300 0.235 0.000 1.083 15 I CB 1.263 39.403 38.000 0.234 0.000 1.245 15 I HN 0.982 nan 8.210 nan 0.000 0.434 16 G N 4.776 113.663 108.800 0.144 0.000 2.627 16 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.214 16 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.214 16 G C -0.757 174.199 174.900 0.093 0.000 1.331 16 G CA -0.523 44.646 45.100 0.115 0.000 0.891 16 G HN 0.704 nan 8.290 nan 0.000 0.539 17 S N -0.707 115.035 115.700 0.069 0.000 2.588 17 S HA 1.038 5.507 4.470 -0.000 0.000 0.275 17 S C 0.632 175.240 174.600 0.013 0.000 1.130 17 S CA 0.667 58.889 58.200 0.038 0.000 0.855 17 S CB 1.499 64.712 63.200 0.020 0.000 1.116 17 S HN 2.877 nan 8.310 nan 0.000 0.472 18 G N 0.892 109.687 108.800 -0.008 0.000 2.418 18 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.206 18 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.206 18 G C -0.600 174.283 174.900 -0.027 0.000 1.202 18 G CA -0.511 44.556 45.100 -0.055 0.000 1.061 18 G HN 0.933 nan 8.290 nan 0.000 0.563 19 T N 4.117 118.627 114.554 -0.073 0.000 2.853 19 T HA 0.481 4.831 4.350 -0.000 0.000 0.298 19 T C -2.234 172.555 174.700 0.149 0.000 0.978 19 T CA 0.247 62.364 62.100 0.027 0.000 1.152 19 T CB 1.135 70.020 68.868 0.028 0.000 0.914 19 T HN 0.429 nan 8.240 nan 0.000 0.539 20 P HA 0.330 nan 4.420 nan 0.000 0.276 20 P C -0.571 176.799 177.300 0.117 0.000 1.230 20 P CA -0.284 62.886 63.100 0.117 0.000 0.776 20 P CB 0.443 32.195 31.700 0.088 0.000 0.888 21 I N 4.015 124.611 120.570 0.044 0.000 2.389 21 I HA 0.338 4.508 4.170 -0.000 0.000 0.288 21 I C -0.270 175.700 176.117 -0.245 0.000 0.999 21 I CA -0.846 60.367 61.300 -0.144 0.000 1.129 21 I CB 1.340 39.164 38.000 -0.293 0.000 1.288 21 I HN 0.046 nan 8.210 nan 0.000 0.444 22 I N 6.523 126.936 120.570 -0.262 0.000 2.321 22 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 22 I C -0.421 175.556 176.117 -0.234 0.000 0.998 22 I CA -0.625 60.550 61.300 -0.209 0.000 1.227 22 I CB 0.442 38.288 38.000 -0.256 0.000 1.368 22 I HN 0.320 nan 8.210 nan 0.000 0.466 23 F N 6.431 126.351 119.950 -0.050 0.000 2.444 23 F HA 0.532 5.059 4.527 -0.000 0.000 0.342 23 F C 0.006 175.932 175.800 0.209 0.000 1.121 23 F CA -0.597 57.481 58.000 0.131 0.000 0.997 23 F CB 1.448 40.485 39.000 0.061 0.000 1.130 23 F HN 0.121 nan 8.300 nan 0.000 0.454 24 L N 4.323 125.793 121.223 0.411 0.000 2.325 24 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 24 L C -0.213 176.828 176.870 0.284 0.000 1.004 24 L CA -1.023 53.935 54.840 0.197 0.000 0.823 24 L CB 1.299 43.383 42.059 0.041 0.000 1.236 24 L HN 0.695 nan 8.230 nan 0.000 0.415 25 H N 1.184 120.462 119.070 0.348 0.000 2.509 25 H HA 0.626 5.182 4.556 -0.000 0.000 0.360 25 H C 0.441 175.966 175.328 0.329 0.000 1.398 25 H CA -0.445 55.817 56.048 0.355 0.000 1.429 25 H CB 0.435 30.365 29.762 0.280 0.000 1.611 25 H HN 0.538 nan 8.280 nan 0.000 0.606 26 G N -0.414 108.734 108.800 0.580 0.000 2.572 26 G HA2 0.292 4.252 3.960 -0.000 0.000 0.261 26 G HA3 0.292 4.252 3.960 -0.000 0.000 0.261 26 G C -0.622 174.586 174.900 0.513 0.000 1.197 26 G CA -0.770 44.614 45.100 0.473 0.000 0.870 26 G HN 0.731 nan 8.290 nan 0.000 0.548 27 L N 0.564 122.034 121.223 0.411 0.000 2.540 27 L HA 0.203 4.543 4.340 -0.000 0.000 0.276 27 L C 1.281 178.302 176.870 0.251 0.000 1.212 27 L CA 1.771 56.796 54.840 0.308 0.000 0.893 27 L CB 0.612 42.761 42.059 0.151 0.000 1.138 27 L HN 0.809 nan 8.230 nan 0.000 0.491 28 S N 1.749 117.588 115.700 0.232 0.000 2.857 28 S HA -0.194 4.276 4.470 -0.000 0.000 0.268 28 S C 0.248 174.914 174.600 0.110 0.000 1.297 28 S CA 1.356 59.649 58.200 0.155 0.000 1.280 28 S CB -1.799 61.468 63.200 0.112 0.000 1.562 28 S HN 0.572 nan 8.310 nan 0.000 0.661 29 L N 1.200 122.509 121.223 0.144 0.000 2.751 29 L HA 0.740 5.080 4.340 -0.000 0.000 0.241 29 L C 0.544 177.191 176.870 -0.372 0.000 1.146 29 L CA -0.738 54.081 54.840 -0.035 0.000 0.879 29 L CB 0.382 42.474 42.059 0.054 0.000 1.687 29 L HN 0.334 nan 8.230 nan 0.000 0.527 30 D N -1.988 118.085 120.400 -0.545 0.000 2.895 30 D HA 0.118 4.758 4.640 -0.000 0.000 0.320 30 D C -0.132 175.895 176.300 -0.455 0.000 1.249 30 D CA -0.741 52.783 54.000 -0.794 0.000 0.997 30 D CB 0.684 41.293 40.800 -0.319 0.000 1.430 30 D HN 0.480 nan 8.370 nan 0.000 0.558 31 K N -0.765 119.546 120.400 -0.148 0.000 2.439 31 K HA -0.065 4.255 4.320 -0.000 0.000 0.197 31 K C 1.152 177.813 176.600 0.103 0.000 1.041 31 K CA 0.763 57.127 56.287 0.129 0.000 0.970 31 K CB -0.090 32.511 32.500 0.170 0.000 0.773 31 K HN 0.169 nan 8.250 nan 0.000 0.479 32 Q N 1.391 121.199 119.800 0.014 0.000 2.167 32 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 32 Q C 2.370 178.329 176.000 -0.068 0.000 0.970 32 Q CA 1.922 57.713 55.803 -0.019 0.000 0.855 32 Q CB -0.183 28.519 28.738 -0.061 0.000 0.911 32 Q HN 0.610 nan 8.270 nan 0.000 0.438 33 S N 0.383 116.049 115.700 -0.056 0.000 2.382 33 S HA -0.097 4.372 4.470 -0.000 0.000 0.228 33 S C 1.397 175.994 174.600 -0.006 0.000 1.027 33 S CA 1.165 59.337 58.200 -0.047 0.000 0.991 33 S CB -0.633 62.553 63.200 -0.023 0.000 0.823 33 S HN 0.462 nan 8.310 nan 0.000 0.469 37 F N 1.155 120.901 119.950 -0.339 0.000 2.128 37 F HA -0.054 4.473 4.527 -0.000 0.000 0.295 37 F C 1.955 177.442 175.800 -0.521 0.000 1.100 37 F CA 1.992 59.719 58.000 -0.456 0.000 1.260 37 F CB 0.039 38.657 39.000 -0.637 0.000 1.009 37 F HN -0.073 nan 8.300 nan 0.000 0.476 38 F N -0.016 119.814 119.950 -0.199 0.000 2.473 38 F HA 0.081 4.608 4.527 -0.000 0.000 0.294 38 F C 1.049 176.727 175.800 -0.203 0.000 1.103 38 F CA 0.155 58.017 58.000 -0.231 0.000 1.442 38 F CB -0.426 38.421 39.000 -0.254 0.000 1.097 38 F HN -0.253 nan 8.300 nan 0.000 0.547 39 E N 2.366 122.510 120.200 -0.092 0.000 2.283 39 E HA 0.201 4.550 4.350 -0.000 0.000 0.278 39 E C -2.115 174.406 176.600 -0.133 0.000 1.027 39 E CA -1.916 54.428 56.400 -0.094 0.000 0.843 39 E CB 0.226 29.829 29.700 -0.162 0.000 1.062 39 E HN 0.020 nan 8.360 nan 0.000 0.401 40 P HA 0.150 nan 4.420 nan 0.000 0.280 40 P C 0.914 178.226 177.300 0.021 0.000 1.244 40 P CA -0.333 62.752 63.100 -0.023 0.000 0.784 40 P CB 1.222 32.908 31.700 -0.023 0.000 0.913 41 L N 1.853 123.130 121.223 0.091 0.000 2.042 41 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 41 L C 0.771 177.708 176.870 0.113 0.000 1.076 41 L CA 1.612 56.541 54.840 0.149 0.000 0.749 41 L CB -0.613 41.573 42.059 0.212 0.000 0.893 41 L HN 0.523 nan 8.230 nan 0.000 0.432 42 S N 0.713 116.466 115.700 0.088 0.000 3.682 42 S HA -0.138 4.332 4.470 -0.000 0.000 0.354 42 S C -0.183 174.465 174.600 0.081 0.000 1.034 42 S CA 0.441 58.680 58.200 0.066 0.000 1.084 42 S CB -1.703 61.520 63.200 0.038 0.000 0.903 42 S HN 0.553 nan 8.310 nan 0.000 0.470 43 N N -0.029 118.738 118.700 0.112 0.000 2.443 43 N HA 0.453 5.193 4.740 -0.000 0.000 0.293 43 N C 1.038 176.610 175.510 0.104 0.000 1.159 43 N CA -0.776 52.342 53.050 0.115 0.000 0.904 43 N CB 0.942 39.526 38.487 0.161 0.000 1.214 43 N HN 0.024 nan 8.380 nan 0.000 0.513 44 V N -0.374 119.588 119.914 0.079 0.000 3.041 44 V HA 0.070 4.190 4.120 -0.000 0.000 0.260 44 V C 1.340 177.453 176.094 0.033 0.000 1.105 44 V CA 1.025 63.353 62.300 0.047 0.000 1.125 44 V CB -0.855 30.986 31.823 0.030 0.000 0.730 44 V HN 0.731 nan 8.190 nan 0.000 0.479 45 G N 0.441 109.278 108.800 0.060 0.000 2.437 45 G HA2 0.550 4.510 3.960 -0.000 0.000 0.319 45 G HA3 0.550 4.510 3.960 -0.000 0.000 0.319 45 G C -0.480 174.382 174.900 -0.063 0.000 1.158 45 G CA -0.541 44.531 45.100 -0.047 0.000 0.899 45 G HN 0.483 nan 8.290 nan 0.000 0.502 46 Q N 0.245 119.915 119.800 -0.218 0.000 2.325 46 Q HA 0.562 4.901 4.340 -0.000 0.000 0.262 46 Q C -1.660 174.158 176.000 -0.303 0.000 0.968 46 Q CA -0.688 55.035 55.803 -0.133 0.000 0.877 46 Q CB 1.535 30.238 28.738 -0.057 0.000 1.253 46 Q HN 0.538 nan 8.270 nan 0.000 0.448 47 Y N 0.511 120.836 120.300 0.042 0.000 2.549 47 Y HA 0.289 4.839 4.550 -0.000 0.000 0.339 47 Y C -0.245 175.696 175.900 0.069 0.000 1.053 47 Y CA -1.019 57.110 58.100 0.047 0.000 1.105 47 Y CB 2.383 40.881 38.460 0.063 0.000 1.258 47 Y HN 0.637 nan 8.280 nan 0.000 0.478 48 Q N 2.452 122.381 119.800 0.216 0.000 2.340 48 Q HA 0.460 4.800 4.340 -0.000 0.000 0.259 48 Q C -1.310 174.795 176.000 0.175 0.000 0.964 48 Q CA -0.933 54.968 55.803 0.164 0.000 0.900 48 Q CB 0.628 29.430 28.738 0.105 0.000 1.228 48 Q HN 0.602 nan 8.270 nan 0.000 0.449 49 R N 3.782 124.395 120.500 0.189 0.000 2.229 49 R HA 0.476 4.816 4.340 -0.000 0.000 0.328 49 R C -0.831 175.477 176.300 0.012 0.000 1.009 49 R CA -0.035 56.145 56.100 0.134 0.000 0.864 49 R CB 0.958 31.360 30.300 0.170 0.000 1.085 49 R HN 0.578 nan 8.270 nan 0.000 0.453 50 I N 4.040 124.580 120.570 -0.050 0.000 2.382 50 I HA 0.262 4.432 4.170 -0.000 0.000 0.285 50 I C -0.874 175.226 176.117 -0.029 0.000 1.007 50 I CA -0.758 60.567 61.300 0.042 0.000 1.142 50 I CB 0.980 38.986 38.000 0.010 0.000 1.289 50 I HN 0.493 nan 8.210 nan 0.000 0.453 51 Y N 6.742 127.272 120.300 0.385 0.000 2.434 51 Y HA 0.497 5.047 4.550 -0.000 0.000 0.341 51 Y C -0.058 176.011 175.900 0.282 0.000 0.965 51 Y CA -0.598 57.705 58.100 0.337 0.000 1.205 51 Y CB 0.636 39.297 38.460 0.337 0.000 1.121 51 Y HN 0.322 nan 8.280 nan 0.000 0.507 52 L N 3.610 125.040 121.223 0.346 0.000 2.325 52 L HA 0.399 4.739 4.340 -0.000 0.000 0.279 52 L C -0.282 176.773 176.870 0.309 0.000 1.054 52 L CA -0.876 54.115 54.840 0.253 0.000 0.804 52 L CB 0.994 43.127 42.059 0.123 0.000 1.200 52 L HN 0.470 nan 8.230 nan 0.000 0.436 53 D N 3.226 123.771 120.400 0.242 0.000 2.295 53 D HA 0.316 4.956 4.640 -0.000 0.000 0.248 53 D C 0.158 176.640 176.300 0.303 0.000 1.154 53 D CA -0.197 54.005 54.000 0.337 0.000 0.857 53 D CB 1.487 42.372 40.800 0.143 0.000 1.117 53 D HN 0.253 nan 8.370 nan 0.000 0.468 54 L N 3.625 125.085 121.223 0.394 0.000 2.499 54 L HA 0.085 4.425 4.340 -0.000 0.000 0.281 54 L C -1.792 175.178 176.870 0.167 0.000 1.234 54 L CA -1.376 53.575 54.840 0.187 0.000 0.839 54 L CB -0.291 41.870 42.059 0.169 0.000 1.104 54 L HN 0.122 nan 8.230 nan 0.000 0.500 55 P HA 0.019 nan 4.420 nan 0.000 0.263 55 P C 0.300 177.445 177.300 -0.259 0.000 1.175 55 P CA 0.762 63.810 63.100 -0.087 0.000 0.761 55 P CB 0.285 31.943 31.700 -0.070 0.000 0.794 59 N N 0.847 119.524 118.700 -0.038 0.000 2.238 59 N HA 0.304 5.044 4.740 -0.000 0.000 0.222 59 N C 0.046 175.539 175.510 -0.028 0.000 1.133 59 N CA 0.090 53.116 53.050 -0.041 0.000 0.854 59 N CB 1.080 39.526 38.487 -0.068 0.000 1.041 59 N HN 0.232 nan 8.380 nan 0.000 0.510 60 S N 0.710 116.402 115.700 -0.013 0.000 2.585 60 S HA 0.214 4.684 4.470 -0.000 0.000 0.277 60 S C -0.063 174.504 174.600 -0.055 0.000 1.241 60 S CA -0.603 57.588 58.200 -0.014 0.000 1.041 60 S CB 1.408 64.617 63.200 0.015 0.000 0.987 60 S HN 0.098 nan 8.310 nan 0.000 0.512 61 D N 3.395 123.758 120.400 -0.061 0.000 2.399 61 D HA 0.234 4.873 4.640 -0.000 0.000 0.241 61 D C -1.864 174.313 176.300 -0.206 0.000 1.133 61 D CA -0.984 52.958 54.000 -0.096 0.000 0.890 61 D CB 0.251 41.014 40.800 -0.061 0.000 1.201 61 D HN 0.206 nan 8.370 nan 0.000 0.432 62 P HA 0.220 nan 4.420 nan 0.000 0.274 62 P C -0.275 176.827 177.300 -0.330 0.000 1.260 62 P CA -0.318 62.434 63.100 -0.580 0.000 0.793 62 P CB 0.671 32.142 31.700 -0.382 0.000 1.048 63 I N -3.745 116.645 120.570 -0.301 0.000 2.934 63 I HA 0.733 4.903 4.170 -0.000 0.000 0.306 63 I C -0.973 175.277 176.117 0.221 0.000 1.110 63 I CA -1.041 60.276 61.300 0.028 0.000 1.019 63 I CB 2.471 40.517 38.000 0.078 0.000 1.227 63 I HN 0.278 nan 8.210 nan 0.000 0.434 64 S N 3.940 119.736 115.700 0.159 0.000 2.571 64 S HA 0.713 5.183 4.470 -0.000 0.000 0.284 64 S C -2.708 171.966 174.600 0.123 0.000 1.128 64 S CA -0.889 57.407 58.200 0.160 0.000 0.970 64 S CB 1.633 64.905 63.200 0.120 0.000 1.039 64 S HN 0.729 nan 8.310 nan 0.000 0.485 65 P HA 0.277 nan 4.420 nan 0.000 0.274 65 P C -0.658 176.750 177.300 0.179 0.000 1.246 65 P CA -0.504 62.673 63.100 0.128 0.000 0.795 65 P CB 0.584 32.342 31.700 0.096 0.000 1.006 66 S N -0.721 115.062 115.700 0.139 0.000 3.170 66 S HA 0.397 4.867 4.470 -0.000 0.000 0.257 66 S C 0.287 174.892 174.600 0.008 0.000 1.284 66 S CA -0.543 57.704 58.200 0.079 0.000 0.973 66 S CB -1.080 62.019 63.200 -0.169 0.000 1.330 66 S HN 0.658 nan 8.310 nan 0.000 0.493 67 T N -1.272 113.353 114.554 0.118 0.000 2.907 67 T HA 0.515 4.865 4.350 -0.000 0.000 0.292 67 T C 0.916 175.746 174.700 0.216 0.000 1.043 67 T CA -0.720 61.459 62.100 0.133 0.000 1.003 67 T CB 1.524 70.470 68.868 0.131 0.000 1.084 67 T HN 0.121 nan 8.240 nan 0.000 0.483 68 S N 0.862 116.698 115.700 0.227 0.000 2.399 68 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 68 S C 1.528 176.377 174.600 0.415 0.000 1.022 68 S CA 1.237 59.613 58.200 0.295 0.000 0.983 68 S CB -0.517 62.712 63.200 0.049 0.000 0.803 68 S HN 0.804 nan 8.310 nan 0.000 0.480 69 D N 1.356 121.969 120.400 0.355 0.000 2.104 69 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 69 D C 1.763 178.188 176.300 0.208 0.000 0.994 69 D CA 0.955 55.135 54.000 0.299 0.000 0.830 69 D CB -0.558 40.382 40.800 0.233 0.000 0.959 69 D HN 0.452 nan 8.370 nan 0.000 0.452 70 N N 0.023 118.841 118.700 0.197 0.000 2.216 70 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 70 N C 1.855 177.473 175.510 0.180 0.000 1.017 70 N CA 0.391 53.539 53.050 0.164 0.000 0.861 70 N CB 0.284 38.873 38.487 0.170 0.000 0.986 70 N HN -0.083 nan 8.380 nan 0.000 0.428 71 V N 1.771 121.836 119.914 0.251 0.000 2.282 71 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 71 V C 2.417 178.613 176.094 0.170 0.000 1.057 71 V CA 1.388 63.846 62.300 0.262 0.000 1.032 71 V CB -0.609 31.443 31.823 0.380 0.000 0.645 71 V HN 0.371 nan 8.190 nan 0.000 0.447 72 L N 0.475 121.803 121.223 0.176 0.000 1.994 72 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 72 L C 2.478 179.347 176.870 -0.001 0.000 1.071 72 L CA 2.600 57.481 54.840 0.069 0.000 0.745 72 L CB -0.862 41.202 42.059 0.008 0.000 0.892 72 L HN 0.508 nan 8.230 nan 0.000 0.431 73 E N -1.284 118.921 120.200 0.009 0.000 2.085 73 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 73 E C 1.851 178.450 176.600 -0.001 0.000 0.994 73 E CA 1.904 58.294 56.400 -0.017 0.000 0.801 73 E CB -0.163 29.540 29.700 0.004 0.000 0.743 73 E HN 0.599 nan 8.360 nan 0.000 0.453 74 T N 1.282 115.855 114.554 0.031 0.000 2.788 74 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 74 T C 1.841 176.540 174.700 -0.003 0.000 1.044 74 T CA 1.159 63.273 62.100 0.023 0.000 1.139 74 T CB -0.138 68.760 68.868 0.050 0.000 0.867 74 T HN 0.162 nan 8.240 nan 0.000 0.454 75 L N 0.056 121.277 121.223 -0.003 0.000 2.072 75 L HA 0.027 4.366 4.340 -0.000 0.000 0.205 75 L C 2.454 179.275 176.870 -0.082 0.000 1.079 75 L CA 1.052 55.870 54.840 -0.038 0.000 0.752 75 L CB -0.521 41.521 42.059 -0.029 0.000 0.906 75 L HN 0.248 nan 8.230 nan 0.000 0.436 76 I N -0.036 120.492 120.570 -0.070 0.000 2.208 76 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 76 I C 2.454 178.524 176.117 -0.080 0.000 1.097 76 I CA 1.423 62.675 61.300 -0.081 0.000 1.363 76 I CB -0.279 37.681 38.000 -0.066 0.000 1.051 76 I HN 0.294 nan 8.210 nan 0.000 0.413 77 E N 0.817 120.982 120.200 -0.059 0.000 2.058 77 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 77 E C 2.353 178.909 176.600 -0.073 0.000 0.997 77 E CA 1.426 57.796 56.400 -0.051 0.000 0.801 77 E CB -0.254 29.429 29.700 -0.028 0.000 0.746 77 E HN 0.556 nan 8.360 nan 0.000 0.450 78 A N 1.258 124.026 122.820 -0.088 0.000 1.877 78 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 78 A C 2.205 179.665 177.584 -0.207 0.000 1.186 78 A CA 1.207 53.166 52.037 -0.131 0.000 0.620 78 A CB -0.645 18.282 19.000 -0.121 0.000 0.822 78 A HN 0.132 nan 8.150 nan 0.000 0.443 79 I N -0.371 120.067 120.570 -0.220 0.000 2.099 79 I HA -0.294 3.876 4.170 -0.000 0.000 0.239 79 I C 2.537 178.528 176.117 -0.210 0.000 1.066 79 I CA 1.883 63.011 61.300 -0.287 0.000 1.324 79 I CB -0.631 37.137 38.000 -0.388 0.000 1.037 79 I HN 0.440 nan 8.210 nan 0.000 0.401 80 E N 0.413 120.528 120.200 -0.141 0.000 2.130 80 E HA -0.321 4.029 4.350 -0.000 0.000 0.196 80 E C 2.042 178.595 176.600 -0.079 0.000 0.998 80 E CA 1.631 57.983 56.400 -0.081 0.000 0.806 80 E CB -0.227 29.445 29.700 -0.048 0.000 0.738 80 E HN 0.529 nan 8.360 nan 0.000 0.459 81 E N 0.788 120.933 120.200 -0.092 0.000 2.106 81 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 81 E C 1.994 178.537 176.600 -0.095 0.000 0.984 81 E CA 0.866 57.221 56.400 -0.075 0.000 0.806 81 E CB 0.038 29.702 29.700 -0.060 0.000 0.750 81 E HN 0.258 nan 8.360 nan 0.000 0.458 82 I N 0.956 121.424 120.570 -0.170 0.000 2.333 82 I HA -0.116 4.054 4.170 -0.000 0.000 0.246 82 I C 2.301 178.344 176.117 -0.124 0.000 1.106 82 I CA 0.888 62.069 61.300 -0.198 0.000 1.411 82 I CB 0.062 37.812 38.000 -0.417 0.000 1.082 82 I HN 0.280 nan 8.210 nan 0.000 0.420 83 I N -2.979 117.522 120.570 -0.114 0.000 4.338 83 I HA 0.536 4.706 4.170 -0.000 0.000 0.329 83 I C 1.145 177.246 176.117 -0.027 0.000 1.378 83 I CA 0.062 61.326 61.300 -0.060 0.000 1.170 83 I CB 0.150 38.119 38.000 -0.052 0.000 1.206 83 I HN 0.220 nan 8.210 nan 0.000 0.432 84 G N 2.675 111.454 108.800 -0.036 0.000 2.583 84 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.292 84 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.292 84 G C 0.790 175.698 174.900 0.013 0.000 1.203 84 G CA 0.799 45.891 45.100 -0.014 0.000 0.987 84 G HN 0.859 nan 8.290 nan 0.000 0.554 85 A N 0.271 123.104 122.820 0.021 0.000 2.308 85 A HA 0.503 4.823 4.320 -0.000 0.000 0.217 85 A C 1.316 178.929 177.584 0.048 0.000 1.216 85 A CA 0.903 52.962 52.037 0.036 0.000 0.864 85 A CB -0.057 18.950 19.000 0.013 0.000 0.902 85 A HN 0.640 nan 8.150 nan 0.000 0.499 86 R N 1.071 121.601 120.500 0.050 0.000 2.583 86 R HA 0.114 4.453 4.340 -0.000 0.000 0.274 86 R C -0.136 176.221 176.300 0.096 0.000 0.998 86 R CA 0.240 56.371 56.100 0.051 0.000 1.081 86 R CB 0.328 30.654 30.300 0.042 0.000 0.940 86 R HN 0.401 nan 8.270 nan 0.000 0.413 87 R N 2.929 123.437 120.500 0.013 0.000 2.543 87 R HA 0.160 4.500 4.340 -0.000 0.000 0.277 87 R C -0.356 175.926 176.300 -0.030 0.000 1.074 87 R CA 0.124 56.170 56.100 -0.091 0.000 1.076 87 R CB 0.397 30.612 30.300 -0.143 0.000 0.993 87 R HN 0.453 nan 8.270 nan 0.000 0.459 88 F N -0.203 119.692 119.950 -0.092 0.000 2.603 88 F HA 0.618 5.145 4.527 -0.000 0.000 0.317 88 F C -0.761 174.968 175.800 -0.119 0.000 1.066 88 F CA -1.555 56.392 58.000 -0.089 0.000 0.941 88 F CB 0.840 39.788 39.000 -0.086 0.000 1.291 88 F HN 0.192 nan 8.300 nan 0.000 0.472 89 I N 2.957 123.610 120.570 0.139 0.000 2.385 89 I HA 0.400 4.570 4.170 -0.000 0.000 0.294 89 I C -0.713 175.494 176.117 0.150 0.000 0.988 89 I CA -0.669 60.675 61.300 0.073 0.000 1.265 89 I CB 1.649 39.659 38.000 0.016 0.000 1.388 89 I HN 0.495 nan 8.210 nan 0.000 0.480 90 L N 6.248 127.564 121.223 0.154 0.000 2.317 90 L HA 0.431 4.771 4.340 -0.000 0.000 0.281 90 L C -1.013 175.904 176.870 0.078 0.000 1.024 90 L CA -0.733 54.168 54.840 0.100 0.000 0.810 90 L CB 1.507 43.651 42.059 0.141 0.000 1.240 90 L HN 0.479 nan 8.230 nan 0.000 0.427 91 Y N 1.876 122.069 120.300 -0.177 0.000 2.377 91 Y HA 0.741 5.291 4.550 -0.000 0.000 0.339 91 Y C -0.035 175.890 175.900 0.041 0.000 1.011 91 Y CA -0.616 57.432 58.100 -0.087 0.000 1.093 91 Y CB 2.070 40.319 38.460 -0.352 0.000 1.201 91 Y HN 0.490 nan 8.280 nan 0.000 0.455 92 G N 3.585 111.897 108.800 -0.813 0.000 2.731 92 G HA2 0.356 4.316 3.960 -0.000 0.000 0.298 92 G HA3 0.356 4.316 3.960 -0.000 0.000 0.298 92 G C -2.474 172.069 174.900 -0.596 0.000 1.424 92 G CA -0.749 44.060 45.100 -0.485 0.000 1.029 92 G HN 0.794 nan 8.290 nan 0.000 0.518 93 H N 1.750 120.661 119.070 -0.265 0.000 2.504 93 H HA 0.667 5.222 4.556 -0.000 0.000 0.322 93 H C 0.894 176.242 175.328 0.034 0.000 1.055 93 H CA 1.015 57.023 56.048 -0.067 0.000 1.231 93 H CB 1.408 31.260 29.762 0.150 0.000 1.417 93 H HN 0.848 nan 8.280 nan 0.000 0.472 94 S N 3.180 118.617 115.700 -0.438 0.000 4.116 94 S HA -0.396 4.074 4.470 -0.000 0.000 0.623 94 S C 1.326 175.940 174.600 0.024 0.000 1.933 94 S CA 1.496 59.557 58.200 -0.231 0.000 4.224 94 S CB -1.679 61.348 63.200 -0.289 0.000 0.208 94 S HN 0.834 nan 8.310 nan 0.000 0.527 95 Y N 2.657 122.956 120.300 -0.003 0.000 2.165 95 Y HA -0.009 4.541 4.550 -0.000 0.000 0.286 95 Y C 2.421 178.369 175.900 0.080 0.000 1.155 95 Y CA 2.755 60.876 58.100 0.034 0.000 1.164 95 Y CB -1.219 37.303 38.460 0.103 0.000 0.978 95 Y HN 0.560 nan 8.280 nan 0.000 0.513 96 G N -0.654 108.164 108.800 0.031 0.000 2.503 96 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.221 96 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.221 96 G C 1.904 176.761 174.900 -0.072 0.000 1.131 96 G CA 0.971 46.036 45.100 -0.059 0.000 0.756 96 G HN 0.631 nan 8.290 nan 0.000 0.572 97 G N -0.688 108.078 108.800 -0.057 0.000 2.421 97 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.217 97 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.217 97 G C 1.596 176.532 174.900 0.060 0.000 1.143 97 G CA 0.939 46.009 45.100 -0.051 0.000 0.784 97 G HN 0.401 nan 8.290 nan 0.000 0.541 98 Y N 1.224 121.461 120.300 -0.105 0.000 2.145 98 Y HA -0.020 4.530 4.550 -0.000 0.000 0.286 98 Y C 2.560 178.493 175.900 0.054 0.000 1.145 98 Y CA 1.190 59.247 58.100 -0.073 0.000 1.148 98 Y CB -0.303 38.012 38.460 -0.241 0.000 0.981 98 Y HN 0.110 nan 8.280 nan 0.000 0.507 99 L N -0.603 120.572 121.223 -0.080 0.000 2.046 99 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 99 L C 2.768 179.651 176.870 0.022 0.000 1.077 99 L CA 1.202 56.021 54.840 -0.035 0.000 0.747 99 L CB -1.045 40.919 42.059 -0.158 0.000 0.896 99 L HN 0.275 nan 8.230 nan 0.000 0.432 100 A N -0.424 122.408 122.820 0.020 0.000 1.908 100 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 100 A C 2.237 179.900 177.584 0.132 0.000 1.181 100 A CA 1.736 53.808 52.037 0.060 0.000 0.627 100 A CB -0.487 18.526 19.000 0.021 0.000 0.818 100 A HN 0.485 nan 8.150 nan 0.000 0.445 101 Q N -0.752 119.144 119.800 0.160 0.000 2.050 101 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 101 Q C 2.454 178.626 176.000 0.287 0.000 0.980 101 Q CA 1.493 57.449 55.803 0.255 0.000 0.840 101 Q CB -0.398 28.514 28.738 0.290 0.000 0.898 101 Q HN 0.685 nan 8.270 nan 0.000 0.424 102 A N 0.666 123.591 122.820 0.175 0.000 1.933 102 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 102 A C 2.023 179.784 177.584 0.295 0.000 1.175 102 A CA 1.149 53.303 52.037 0.196 0.000 0.628 102 A CB -0.595 18.197 19.000 -0.348 0.000 0.814 102 A HN 0.310 nan 8.150 nan 0.000 0.444 103 I N -0.295 120.391 120.570 0.193 0.000 2.202 103 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 103 I C 2.949 179.231 176.117 0.276 0.000 1.091 103 I CA 1.048 62.470 61.300 0.202 0.000 1.368 103 I CB -0.323 37.768 38.000 0.151 0.000 1.058 103 I HN 0.334 nan 8.210 nan 0.000 0.410 104 A N 0.465 123.461 122.820 0.294 0.000 1.972 104 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 104 A C 2.217 180.083 177.584 0.471 0.000 1.169 104 A CA 1.528 53.764 52.037 0.332 0.000 0.635 104 A CB -0.890 18.291 19.000 0.301 0.000 0.810 104 A HN 0.487 nan 8.150 nan 0.000 0.446 105 F N -0.046 120.077 119.950 0.288 0.000 2.128 105 F HA -0.100 4.427 4.527 -0.000 0.000 0.295 105 F C 2.371 178.109 175.800 -0.104 0.000 1.100 105 F CA 1.911 59.966 58.000 0.090 0.000 1.260 105 F CB -0.356 38.651 39.000 0.012 0.000 1.009 105 F HN 0.377 nan 8.300 nan 0.000 0.476 106 H N -0.201 118.788 119.070 -0.135 0.000 2.470 106 H HA 0.189 4.745 4.556 -0.000 0.000 0.289 106 H C 0.835 176.074 175.328 -0.148 0.000 1.033 106 H CA 1.045 56.923 56.048 -0.282 0.000 1.331 106 H CB 0.155 29.800 29.762 -0.195 0.000 1.414 106 H HN 0.223 nan 8.280 nan 0.000 0.545 107 L N 2.162 123.432 121.223 0.078 0.000 3.100 107 L HA 0.140 4.480 4.340 -0.000 0.000 0.259 107 L C 1.834 178.709 176.870 0.009 0.000 1.316 107 L CA -0.153 54.722 54.840 0.059 0.000 0.992 107 L CB 0.558 42.720 42.059 0.172 0.000 1.390 107 L HN 0.050 nan 8.230 nan 0.000 0.550 108 K N 0.345 120.754 120.400 0.016 0.000 2.152 108 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 108 K C 0.639 177.295 176.600 0.095 0.000 1.048 108 K CA 1.696 58.057 56.287 0.123 0.000 0.933 108 K CB 0.333 32.852 32.500 0.032 0.000 0.721 108 K HN 0.390 nan 8.250 nan 0.000 0.447 109 D N 0.093 120.486 120.400 -0.012 0.000 2.327 109 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 109 D C 1.607 177.834 176.300 -0.120 0.000 0.989 109 D CA 0.562 54.542 54.000 -0.035 0.000 0.873 109 D CB 0.278 41.057 40.800 -0.035 0.000 0.955 109 D HN 0.386 nan 8.370 nan 0.000 0.515 110 Q N 0.143 119.827 119.800 -0.194 0.000 2.425 110 Q HA 0.030 4.370 4.340 -0.000 0.000 0.204 110 Q C -0.266 175.270 176.000 -0.774 0.000 0.933 110 Q CA 0.466 56.075 55.803 -0.325 0.000 0.939 110 Q CB 0.490 29.144 28.738 -0.140 0.000 1.044 110 Q HN -0.047 nan 8.270 nan 0.000 0.513 111 T N 0.778 114.872 114.554 -0.767 0.000 2.744 111 T HA 0.274 4.624 4.350 -0.000 0.000 0.291 111 T C 0.803 174.933 174.700 -0.949 0.000 0.957 111 T CA -0.298 61.155 62.100 -1.079 0.000 1.002 111 T CB 1.192 69.465 68.868 -0.992 0.000 0.919 111 T HN 0.195 nan 8.240 nan 0.000 0.468 112 L N 2.186 122.987 121.223 -0.703 0.000 2.416 112 L HA 0.417 4.757 4.340 -0.000 0.000 0.216 112 L C 1.316 177.972 176.870 -0.356 0.000 1.098 112 L CA -0.000 54.587 54.840 -0.422 0.000 0.840 112 L CB 0.104 42.011 42.059 -0.252 0.000 0.981 112 L HN 0.799 nan 8.230 nan 0.000 0.462 113 G N -0.880 107.680 108.800 -0.400 0.000 2.377 113 G HA2 0.437 4.397 3.960 -0.000 0.000 0.297 113 G HA3 0.437 4.397 3.960 -0.000 0.000 0.297 113 G C -1.987 173.062 174.900 0.249 0.000 1.547 113 G CA -0.520 44.610 45.100 0.050 0.000 0.833 113 G HN -0.315 nan 8.290 nan 0.000 0.583 114 V N 0.821 121.026 119.914 0.486 0.000 2.531 114 V HA 0.691 4.811 4.120 -0.000 0.000 0.301 114 V C -1.126 174.932 176.094 -0.059 0.000 1.034 114 V CA -0.653 61.794 62.300 0.245 0.000 0.865 114 V CB 1.716 33.680 31.823 0.235 0.000 0.995 114 V HN 0.777 nan 8.190 nan 0.000 0.424 115 F N 5.825 125.533 119.950 -0.404 0.000 2.449 115 F HA 0.767 5.294 4.527 -0.000 0.000 0.342 115 F C -0.860 174.706 175.800 -0.390 0.000 1.127 115 F CA -0.553 57.091 58.000 -0.594 0.000 0.975 115 F CB 1.171 39.802 39.000 -0.615 0.000 1.146 115 F HN 0.312 nan 8.300 nan 0.000 0.444 116 L N 5.259 126.153 121.223 -0.550 0.000 2.362 116 L HA 0.530 4.870 4.340 -0.000 0.000 0.275 116 L C -0.446 176.214 176.870 -0.350 0.000 0.998 116 L CA -0.908 53.672 54.840 -0.434 0.000 0.820 116 L CB 2.331 44.138 42.059 -0.420 0.000 1.270 116 L HN 0.621 nan 8.230 nan 0.000 0.415 117 T N -2.309 112.162 114.554 -0.138 0.000 2.794 117 T HA 0.280 4.630 4.350 -0.000 0.000 0.280 117 T C 0.439 175.151 174.700 0.019 0.000 0.987 117 T CA -0.642 61.490 62.100 0.054 0.000 0.993 117 T CB 1.080 70.136 68.868 0.315 0.000 0.939 117 T HN 0.766 nan 8.240 nan 0.000 0.449 118 C N 3.800 123.090 119.300 -0.017 0.000 3.267 118 C HA -0.082 4.378 4.460 -0.000 0.000 0.260 118 C C -1.628 173.313 174.990 -0.080 0.000 1.396 118 C CA -0.710 58.288 59.018 -0.033 0.000 2.176 118 C CB -2.693 24.996 27.740 -0.085 0.000 1.417 118 C HN 0.806 nan 8.230 nan 0.000 0.517 119 P HA 0.330 nan 4.420 nan 0.000 0.271 119 P C 0.205 177.503 177.300 -0.004 0.000 1.216 119 P CA 0.458 63.527 63.100 -0.052 0.000 0.771 119 P CB 0.744 32.412 31.700 -0.053 0.000 0.864 120 V N 5.175 125.084 119.914 -0.007 0.000 2.655 120 V HA -0.012 4.108 4.120 -0.000 0.000 0.300 120 V C 1.776 177.866 176.094 -0.007 0.000 1.044 120 V CA 0.809 63.051 62.300 -0.097 0.000 1.095 120 V CB 0.088 31.755 31.823 -0.259 0.000 0.952 120 V HN 0.513 nan 8.190 nan 0.000 0.485 121 I N 1.873 122.415 120.570 -0.047 0.000 3.873 121 I HA 0.108 4.277 4.170 -0.000 0.000 0.284 121 I C 0.681 176.805 176.117 0.011 0.000 1.186 121 I CA 0.468 61.821 61.300 0.087 0.000 1.362 121 I CB 0.449 38.493 38.000 0.074 0.000 1.432 121 I HN 0.523 nan 8.210 nan 0.000 0.454 122 T N 1.961 116.439 114.554 -0.128 0.000 2.743 122 T HA 0.450 4.800 4.350 -0.000 0.000 0.292 122 T C 0.866 175.333 174.700 -0.388 0.000 0.972 122 T CA -0.140 61.852 62.100 -0.180 0.000 0.967 122 T CB 2.014 70.813 68.868 -0.115 0.000 0.926 122 T HN 0.228 nan 8.240 nan 0.000 0.459 123 A N 2.756 125.247 122.820 -0.548 0.000 1.898 123 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 123 A C 1.257 178.612 177.584 -0.382 0.000 1.181 123 A CA 0.597 52.211 52.037 -0.705 0.000 0.620 123 A CB -0.238 18.212 19.000 -0.917 0.000 0.819 123 A HN 0.713 nan 8.150 nan 0.000 0.442 124 D N -0.663 119.614 120.400 -0.204 0.000 2.363 124 D HA 0.091 4.730 4.640 -0.000 0.000 0.263 124 D C 0.758 177.001 176.300 -0.093 0.000 1.258 124 D CA 0.066 54.024 54.000 -0.069 0.000 0.907 124 D CB 0.194 40.981 40.800 -0.022 0.000 1.107 124 D HN 0.435 nan 8.370 nan 0.000 0.495 125 H N 1.375 120.416 119.070 -0.049 0.000 2.352 125 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 125 H C 2.130 177.420 175.328 -0.062 0.000 1.097 125 H CA 1.834 57.844 56.048 -0.065 0.000 1.311 125 H CB -0.162 29.554 29.762 -0.077 0.000 1.377 125 H HN 0.458 nan 8.280 nan 0.000 0.504 126 S N 0.240 115.990 115.700 0.084 0.000 2.507 126 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 126 S C 1.500 176.099 174.600 -0.002 0.000 0.988 126 S CA 0.990 59.204 58.200 0.024 0.000 0.944 126 S CB 0.010 63.217 63.200 0.011 0.000 0.762 126 S HN 0.383 nan 8.310 nan 0.000 0.526 127 K N 0.263 120.654 120.400 -0.015 0.000 2.358 127 K HA 0.252 4.572 4.320 -0.000 0.000 0.200 127 K C 0.209 176.780 176.600 -0.049 0.000 1.030 127 K CA -0.284 55.985 56.287 -0.031 0.000 1.097 127 K CB 0.489 32.971 32.500 -0.030 0.000 0.862 127 K HN 0.311 nan 8.250 nan 0.000 0.534 128 R N 1.140 121.604 120.500 -0.061 0.000 2.582 128 R HA 0.237 4.577 4.340 -0.000 0.000 0.271 128 R C -0.179 176.076 176.300 -0.076 0.000 1.078 128 R CA -0.232 55.820 56.100 -0.080 0.000 1.127 128 R CB 0.556 30.797 30.300 -0.098 0.000 1.038 128 R HN -0.016 nan 8.270 nan 0.000 0.500 129 L N 2.398 123.563 121.223 -0.097 0.000 2.260 129 L HA 0.279 4.619 4.340 -0.000 0.000 0.289 129 L C 0.471 177.246 176.870 -0.157 0.000 1.057 129 L CA -0.436 54.328 54.840 -0.128 0.000 0.811 129 L CB 0.852 42.816 42.059 -0.158 0.000 1.184 129 L HN 0.756 nan 8.230 nan 0.000 0.429 130 T N -0.266 114.215 114.554 -0.121 0.000 2.908 130 T HA 0.723 5.073 4.350 -0.000 0.000 0.290 130 T C 0.222 174.895 174.700 -0.044 0.000 1.034 130 T CA -0.607 61.445 62.100 -0.080 0.000 1.010 130 T CB 2.136 70.981 68.868 -0.039 0.000 1.068 130 T HN 0.541 nan 8.240 nan 0.000 0.481 131 G N 0.340 109.170 108.800 0.051 0.000 2.535 131 G HA2 0.534 4.494 3.960 -0.000 0.000 0.303 131 G HA3 0.534 4.494 3.960 -0.000 0.000 0.303 131 G C -0.952 174.020 174.900 0.120 0.000 1.237 131 G CA -1.052 44.148 45.100 0.168 0.000 0.986 131 G HN 0.931 nan 8.290 nan 0.000 0.494 132 K N -0.265 120.207 120.400 0.121 0.000 2.240 132 K HA 0.202 4.522 4.320 -0.000 0.000 0.271 132 K C -0.008 176.651 176.600 0.098 0.000 1.018 132 K CA -0.677 55.664 56.287 0.090 0.000 0.874 132 K CB 0.513 33.048 32.500 0.059 0.000 1.098 132 K HN 0.694 nan 8.250 nan 0.000 0.458 133 H N 5.821 124.903 119.070 0.021 0.000 2.790 133 H HA 0.222 4.778 4.556 -0.000 0.000 0.358 133 H C -0.213 175.111 175.328 -0.007 0.000 1.103 133 H CA 0.330 56.384 56.048 0.010 0.000 1.426 133 H CB 0.609 30.371 29.762 -0.000 0.000 1.424 133 H HN 0.720 nan 8.280 nan 0.000 0.599 134 I N 0.850 120.926 120.570 -0.824 0.000 3.195 134 I HA 0.414 4.584 4.170 -0.000 0.000 0.313 134 I C -1.546 174.151 176.117 -0.699 0.000 1.237 134 I CA -1.234 59.725 61.300 -0.568 0.000 0.963 134 I CB 2.514 40.365 38.000 -0.249 0.000 1.278 134 I HN 0.459 nan 8.210 nan 0.000 0.460 135 N N 2.405 120.894 118.700 -0.353 0.000 2.314 135 N HA 0.618 5.357 4.740 -0.000 0.000 0.304 135 N C -1.284 174.142 175.510 -0.140 0.000 1.073 135 N CA -0.662 52.250 53.050 -0.230 0.000 0.822 135 N CB 2.227 40.618 38.487 -0.160 0.000 1.280 135 N HN 0.398 nan 8.380 nan 0.000 0.489 136 I N 2.962 123.470 120.570 -0.103 0.000 2.390 136 I HA 0.257 4.427 4.170 -0.000 0.000 0.283 136 I C -0.780 175.315 176.117 -0.038 0.000 1.016 136 I CA -0.388 60.877 61.300 -0.058 0.000 1.151 136 I CB 0.795 38.772 38.000 -0.038 0.000 1.293 136 I HN 0.422 nan 8.210 nan 0.000 0.458 137 L N 6.730 127.937 121.223 -0.027 0.000 2.270 137 L HA 0.364 4.704 4.340 -0.000 0.000 0.286 137 L C 1.252 178.130 176.870 0.014 0.000 1.059 137 L CA -0.076 54.759 54.840 -0.007 0.000 0.839 137 L CB 0.757 42.810 42.059 -0.010 0.000 1.221 137 L HN 0.537 nan 8.230 nan 0.000 0.431 138 E N 1.665 121.885 120.200 0.034 0.000 2.251 138 E HA 0.128 4.477 4.350 -0.000 0.000 0.194 138 E C -0.136 176.493 176.600 0.049 0.000 0.964 138 E CA 0.433 56.856 56.400 0.040 0.000 0.868 138 E CB 0.731 30.461 29.700 0.050 0.000 0.828 138 E HN 0.635 nan 8.360 nan 0.000 0.481 139 E N 1.181 121.421 120.200 0.067 0.000 2.408 139 E HA 0.108 4.458 4.350 -0.000 0.000 0.275 139 E C -1.530 175.119 176.600 0.081 0.000 0.935 139 E CA -0.772 55.670 56.400 0.071 0.000 0.775 139 E CB 1.725 31.477 29.700 0.086 0.000 1.277 139 E HN -0.003 nan 8.360 nan 0.000 0.455 140 D N 1.058 121.499 120.400 0.068 0.000 2.225 140 D HA 0.419 5.059 4.640 -0.000 0.000 0.249 140 D C -0.376 175.973 176.300 0.081 0.000 1.052 140 D CA -0.309 53.733 54.000 0.070 0.000 0.909 140 D CB 0.989 41.813 40.800 0.041 0.000 1.186 140 D HN 0.295 nan 8.370 nan 0.000 0.431 141 I N 0.831 121.456 120.570 0.092 0.000 2.509 141 I HA 0.251 4.421 4.170 -0.000 0.000 0.293 141 I C -0.342 175.716 176.117 -0.098 0.000 1.020 141 I CA -0.930 60.405 61.300 0.058 0.000 1.088 141 I CB 1.668 39.768 38.000 0.167 0.000 1.267 141 I HN 0.177 nan 8.210 nan 0.000 0.430 142 N N 6.867 125.502 118.700 -0.109 0.000 2.706 142 N HA 0.306 5.046 4.740 -0.000 0.000 0.240 142 N C -2.540 172.847 175.510 -0.206 0.000 1.039 142 N CA -1.172 51.770 53.050 -0.180 0.000 0.888 142 N CB 1.100 39.534 38.487 -0.087 0.000 1.128 142 N HN 0.358 nan 8.380 nan 0.000 0.512 143 P HA 0.005 nan 4.420 nan 0.000 0.267 143 P C 0.811 178.057 177.300 -0.091 0.000 1.209 143 P CA -0.160 62.758 63.100 -0.302 0.000 0.763 143 P CB 1.702 32.889 31.700 -0.855 0.000 0.816 144 V N 3.585 123.542 119.914 0.073 0.000 2.543 144 V HA 0.085 4.205 4.120 -0.000 0.000 0.232 144 V C 0.737 176.887 176.094 0.094 0.000 1.087 144 V CA 0.698 63.029 62.300 0.052 0.000 1.113 144 V CB -0.476 31.377 31.823 0.049 0.000 0.779 144 V HN 0.471 nan 8.190 nan 0.000 0.495 145 E N 0.802 121.082 120.200 0.132 0.000 2.390 145 E HA 0.160 4.510 4.350 -0.000 0.000 0.261 145 E C -0.105 176.650 176.600 0.259 0.000 1.076 145 E CA 0.622 57.104 56.400 0.136 0.000 0.905 145 E CB 0.038 29.781 29.700 0.072 0.000 0.984 145 E HN 0.671 nan 8.360 nan 0.000 0.427 146 N N 0.845 119.697 118.700 0.254 0.000 2.725 146 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 146 N C 0.149 175.970 175.510 0.519 0.000 1.103 146 N CA 0.593 53.898 53.050 0.425 0.000 0.707 146 N CB -0.658 38.066 38.487 0.395 0.000 1.043 146 N HN 0.435 nan 8.380 nan 0.000 0.553 147 K N 0.919 121.487 120.400 0.281 0.000 2.147 147 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 147 K C 1.915 178.599 176.600 0.139 0.000 1.049 147 K CA 1.490 57.868 56.287 0.151 0.000 0.936 147 K CB -0.089 32.415 32.500 0.007 0.000 0.722 147 K HN 0.542 nan 8.250 nan 0.000 0.446 148 E N 0.722 120.944 120.200 0.038 0.000 2.265 148 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 148 E C 1.027 177.538 176.600 -0.149 0.000 0.996 148 E CA 1.317 57.642 56.400 -0.125 0.000 0.832 148 E CB -0.287 29.236 29.700 -0.295 0.000 0.756 148 E HN 0.483 nan 8.360 nan 0.000 0.491 149 Y N -0.792 119.687 120.300 0.299 0.000 2.466 149 Y HA 0.150 4.700 4.550 -0.000 0.000 0.272 149 Y C 1.666 177.784 175.900 0.363 0.000 1.169 149 Y CA -0.279 58.040 58.100 0.366 0.000 1.285 149 Y CB -0.292 38.462 38.460 0.491 0.000 1.078 149 Y HN -0.007 nan 8.280 nan 0.000 0.523 150 F N 0.808 120.871 119.950 0.188 0.000 2.134 150 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 150 F C 2.340 178.142 175.800 0.002 0.000 1.097 150 F CA 1.129 59.075 58.000 -0.090 0.000 1.264 150 F CB -0.504 38.305 39.000 -0.318 0.000 1.001 150 F HN 0.041 nan 8.300 nan 0.000 0.479 151 A N -0.032 122.849 122.820 0.102 0.000 1.892 151 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 151 A C 2.070 179.631 177.584 -0.040 0.000 1.188 151 A CA 2.200 54.236 52.037 -0.002 0.000 0.631 151 A CB -1.046 17.975 19.000 0.037 0.000 0.822 151 A HN 0.418 nan 8.150 nan 0.000 0.447 152 D N -1.204 119.236 120.400 0.067 0.000 2.117 152 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 152 D C 1.648 177.957 176.300 0.016 0.000 0.987 152 D CA 1.412 55.476 54.000 0.107 0.000 0.829 152 D CB -0.476 40.505 40.800 0.302 0.000 0.961 152 D HN 0.505 nan 8.370 nan 0.000 0.460 153 F N 1.778 121.496 119.950 -0.386 0.000 2.095 153 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 153 F C 2.094 177.678 175.800 -0.360 0.000 1.104 153 F CA 1.273 58.868 58.000 -0.675 0.000 1.232 153 F CB -0.547 37.892 39.000 -0.935 0.000 0.987 153 F HN -0.126 nan 8.300 nan 0.000 0.475 154 L N -0.245 120.561 121.223 -0.696 0.000 2.131 154 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 154 L C 1.494 178.173 176.870 -0.318 0.000 1.092 154 L CA 0.548 54.991 54.840 -0.662 0.000 0.759 154 L CB -0.877 40.893 42.059 -0.481 0.000 0.903 154 L HN 0.082 nan 8.230 nan 0.000 0.435 158 V N -0.180 119.762 119.914 0.046 0.000 2.721 158 V HA 0.315 4.435 4.120 -0.000 0.000 0.236 158 V C 0.411 176.470 176.094 -0.059 0.000 1.116 158 V CA 0.576 62.859 62.300 -0.029 0.000 1.148 158 V CB 0.044 31.862 31.823 -0.009 0.000 0.886 158 V HN 0.598 nan 8.190 nan 0.000 0.490 159 I N 3.622 124.192 120.570 0.000 0.000 2.406 159 I HA 0.144 4.314 4.170 -0.000 0.000 0.293 159 I C -0.448 175.698 176.117 0.048 0.000 1.101 159 I CA 0.279 61.594 61.300 0.025 0.000 1.334 159 I CB 0.068 38.109 38.000 0.068 0.000 1.421 159 I HN 0.122 nan 8.210 nan 0.000 0.513 160 I N 7.546 128.127 120.570 0.018 0.000 2.297 160 I HA 0.284 4.453 4.170 -0.000 0.000 0.291 160 I C 0.162 176.376 176.117 0.162 0.000 1.033 160 I CA -0.241 61.100 61.300 0.067 0.000 1.253 160 I CB 0.148 38.118 38.000 -0.050 0.000 1.396 160 I HN 0.623 nan 8.210 nan 0.000 0.476 161 N N 4.362 123.227 118.700 0.276 0.000 3.020 161 N HA 0.262 5.002 4.740 -0.000 0.000 0.248 161 N C 0.054 175.742 175.510 0.297 0.000 1.480 161 N CA -0.756 52.433 53.050 0.232 0.000 0.874 161 N CB 0.427 39.008 38.487 0.157 0.000 1.433 161 N HN 0.132 nan 8.380 nan 0.000 0.530 162 N N -0.451 118.388 118.700 0.232 0.000 2.120 162 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 162 N C 1.090 176.751 175.510 0.253 0.000 1.024 162 N CA 1.370 54.575 53.050 0.259 0.000 0.852 162 N CB -0.158 38.440 38.487 0.185 0.000 1.003 162 N HN 0.671 nan 8.380 nan 0.000 0.424 163 Q N 1.290 121.198 119.800 0.181 0.000 2.096 163 Q HA -0.018 4.322 4.340 -0.000 0.000 0.204 163 Q C 1.874 178.001 176.000 0.212 0.000 0.982 163 Q CA 1.873 57.762 55.803 0.143 0.000 0.850 163 Q CB -0.453 28.339 28.738 0.091 0.000 0.901 163 Q HN 0.341 nan 8.270 nan 0.000 0.422 164 A N 0.171 123.155 122.820 0.273 0.000 1.877 164 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 164 A C 2.055 179.826 177.584 0.312 0.000 1.186 164 A CA 1.381 53.634 52.037 0.361 0.000 0.620 164 A CB -1.543 17.754 19.000 0.494 0.000 0.822 164 A HN 0.794 nan 8.150 nan 0.000 0.443 165 W N -0.051 121.191 121.300 -0.096 0.000 2.338 165 W HA -0.245 4.415 4.660 -0.000 0.000 0.304 165 W C 2.226 178.659 176.519 -0.143 0.000 1.212 165 W CA 1.854 58.888 57.345 -0.518 0.000 1.264 165 W CB -0.439 28.817 29.460 -0.340 0.000 1.142 165 W HN 0.652 nan 8.180 nan 0.000 0.512 166 H N 0.780 119.764 119.070 -0.144 0.000 2.290 166 H HA -0.192 4.364 4.556 -0.000 0.000 0.298 166 H C 1.585 176.788 175.328 -0.208 0.000 1.087 166 H CA 2.491 58.398 56.048 -0.234 0.000 1.291 166 H CB -0.446 29.264 29.762 -0.087 0.000 1.369 166 H HN 0.089 nan 8.280 nan 0.000 0.492 167 D N -0.338 120.104 120.400 0.071 0.000 2.144 167 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 167 D C 2.081 178.357 176.300 -0.041 0.000 0.978 167 D CA 0.850 54.878 54.000 0.047 0.000 0.833 167 D CB -0.799 40.081 40.800 0.132 0.000 0.961 167 D HN 0.474 nan 8.370 nan 0.000 0.470 168 Y N 1.523 121.740 120.300 -0.140 0.000 2.181 168 Y HA -0.253 4.297 4.550 -0.000 0.000 0.288 168 Y C 2.308 178.017 175.900 -0.319 0.000 1.146 168 Y CA 1.748 59.767 58.100 -0.135 0.000 1.164 168 Y CB 0.015 38.470 38.460 -0.008 0.000 0.982 168 Y HN -0.027 nan 8.280 nan 0.000 0.515 169 Q N -0.398 119.170 119.800 -0.385 0.000 2.084 169 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 169 Q C 2.010 177.756 176.000 -0.423 0.000 0.978 169 Q CA 1.494 56.992 55.803 -0.508 0.000 0.844 169 Q CB -0.278 28.013 28.738 -0.745 0.000 0.898 169 Q HN 0.423 nan 8.270 nan 0.000 0.426 170 N N 0.445 118.900 118.700 -0.409 0.000 2.106 170 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 170 N C 1.471 176.833 175.510 -0.246 0.000 1.029 170 N CA 1.217 54.075 53.050 -0.319 0.000 0.848 170 N CB 0.010 38.330 38.487 -0.279 0.000 1.007 170 N HN 0.149 nan 8.380 nan 0.000 0.423 171 L N -0.745 120.336 121.223 -0.237 0.000 2.253 171 L HA 0.111 4.450 4.340 -0.000 0.000 0.205 171 L C 1.471 178.183 176.870 -0.263 0.000 1.078 171 L CA 0.346 55.064 54.840 -0.203 0.000 0.805 171 L CB 0.012 41.983 42.059 -0.147 0.000 0.963 171 L HN 0.141 nan 8.230 nan 0.000 0.459 172 I N -0.458 119.866 120.570 -0.411 0.000 2.947 172 I HA -0.037 4.133 4.170 -0.000 0.000 0.263 172 I C 2.399 178.243 176.117 -0.455 0.000 1.130 172 I CA 0.947 61.950 61.300 -0.494 0.000 1.448 172 I CB -0.422 37.015 38.000 -0.940 0.000 1.222 172 I HN 0.085 nan 8.210 nan 0.000 0.453 173 I N 1.945 122.199 120.570 -0.527 0.000 2.208 173 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 173 I C -0.371 175.536 176.117 -0.349 0.000 1.097 173 I CA 1.613 62.600 61.300 -0.522 0.000 1.363 173 I CB -1.754 35.904 38.000 -0.570 0.000 1.051 173 I HN 0.124 nan 8.210 nan 0.000 0.413 174 P HA -0.161 nan 4.420 nan 0.000 0.215 174 P C 1.663 178.877 177.300 -0.143 0.000 1.157 174 P CA 1.917 64.914 63.100 -0.171 0.000 0.874 174 P CB -0.281 31.333 31.700 -0.143 0.000 0.790 175 G N -0.157 108.548 108.800 -0.158 0.000 2.421 175 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 175 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 175 G C 1.546 176.400 174.900 -0.077 0.000 1.171 175 G CA 0.550 45.574 45.100 -0.126 0.000 0.775 175 G HN 0.219 nan 8.290 nan 0.000 0.543 176 L N 0.009 121.171 121.223 -0.102 0.000 2.127 176 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 176 L C 3.117 179.998 176.870 0.018 0.000 1.089 176 L CA 1.214 56.035 54.840 -0.032 0.000 0.757 176 L CB -0.351 41.668 42.059 -0.066 0.000 0.899 176 L HN 0.322 nan 8.230 nan 0.000 0.434 177 Q N -0.357 119.430 119.800 -0.023 0.000 2.230 177 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 177 Q C 1.920 177.938 176.000 0.030 0.000 0.963 177 Q CA 0.938 56.764 55.803 0.038 0.000 0.866 177 Q CB 0.105 28.851 28.738 0.014 0.000 0.931 177 Q HN 0.473 nan 8.270 nan 0.000 0.452 178 K N 1.108 121.510 120.400 0.004 0.000 2.361 178 K HA -0.005 4.315 4.320 -0.000 0.000 0.196 178 K C 0.115 176.732 176.600 0.029 0.000 1.039 178 K CA 0.060 56.351 56.287 0.007 0.000 1.001 178 K CB 0.263 32.753 32.500 -0.017 0.000 0.795 178 K HN 0.332 nan 8.250 nan 0.000 0.495 179 E N 1.959 122.187 120.200 0.046 0.000 2.442 179 E HA -0.068 4.282 4.350 -0.000 0.000 0.262 179 E C -0.373 176.279 176.600 0.088 0.000 1.004 179 E CA -0.214 56.233 56.400 0.079 0.000 0.928 179 E CB 0.407 30.165 29.700 0.097 0.000 0.937 179 E HN -0.098 nan 8.360 nan 0.000 0.446 180 D N 2.319 122.790 120.400 0.117 0.000 2.422 180 D HA 0.004 4.644 4.640 -0.000 0.000 0.227 180 D C 0.535 176.932 176.300 0.162 0.000 1.190 180 D CA -0.333 53.742 54.000 0.124 0.000 0.905 180 D CB 0.922 41.789 40.800 0.112 0.000 1.034 180 D HN 0.433 nan 8.370 nan 0.000 0.507 181 K N 2.184 122.646 120.400 0.103 0.000 2.063 181 K HA -0.116 4.203 4.320 -0.000 0.000 0.208 181 K C 1.564 178.201 176.600 0.062 0.000 1.048 181 K CA 1.673 58.005 56.287 0.074 0.000 0.928 181 K CB -0.507 32.022 32.500 0.049 0.000 0.713 181 K HN 0.314 nan 8.250 nan 0.000 0.442 182 T N 0.598 115.197 114.554 0.075 0.000 2.746 182 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 182 T C 1.471 176.214 174.700 0.071 0.000 1.039 182 T CA 1.408 63.542 62.100 0.058 0.000 1.142 182 T CB -0.473 68.437 68.868 0.069 0.000 0.866 182 T HN 0.289 nan 8.240 nan 0.000 0.444 183 F N 1.899 121.855 119.950 0.010 0.000 2.102 183 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 183 F C 1.947 177.748 175.800 0.002 0.000 1.105 183 F CA 0.972 58.983 58.000 0.019 0.000 1.239 183 F CB -0.363 38.660 39.000 0.038 0.000 0.991 183 F HN 0.024 nan 8.300 nan 0.000 0.474 184 I N 0.515 121.075 120.570 -0.016 0.000 2.226 184 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 184 I C 2.025 177.987 176.117 -0.258 0.000 1.100 184 I CA 1.445 62.655 61.300 -0.150 0.000 1.374 184 I CB -1.427 36.566 38.000 -0.011 0.000 1.057 184 I HN 0.158 nan 8.210 nan 0.000 0.413 185 D N 0.541 120.839 120.400 -0.171 0.000 2.097 185 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 185 D C 2.266 178.440 176.300 -0.210 0.000 0.989 185 D CA 1.084 54.978 54.000 -0.175 0.000 0.827 185 D CB -0.157 40.580 40.800 -0.105 0.000 0.966 185 D HN 0.332 nan 8.370 nan 0.000 0.456 186 Q N 0.002 119.675 119.800 -0.211 0.000 2.123 186 Q HA -0.064 4.276 4.340 -0.000 0.000 0.199 186 Q C 2.366 178.211 176.000 -0.259 0.000 0.966 186 Q CA 0.275 55.962 55.803 -0.192 0.000 0.845 186 Q CB -0.511 28.142 28.738 -0.141 0.000 0.907 186 Q HN 0.269 nan 8.270 nan 0.000 0.439 187 L N 1.397 122.358 121.223 -0.437 0.000 2.042 187 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 187 L C 1.970 178.682 176.870 -0.263 0.000 1.076 187 L CA 1.870 56.469 54.840 -0.401 0.000 0.749 187 L CB -0.479 41.222 42.059 -0.597 0.000 0.893 187 L HN 0.179 nan 8.230 nan 0.000 0.432 188 Q N -0.826 118.709 119.800 -0.442 0.000 2.488 188 Q HA -0.091 4.249 4.340 -0.000 0.000 0.211 188 Q C 1.430 177.276 176.000 -0.257 0.000 0.967 188 Q CA 0.710 56.147 55.803 -0.609 0.000 0.926 188 Q CB -0.118 28.207 28.738 -0.688 0.000 0.992 188 Q HN 0.595 nan 8.270 nan 0.000 0.506 189 N N 0.385 118.985 118.700 -0.166 0.000 2.446 189 N HA -0.024 4.716 4.740 -0.000 0.000 0.179 189 N C 0.171 175.668 175.510 -0.021 0.000 1.054 189 N CA 0.632 53.633 53.050 -0.082 0.000 0.905 189 N CB 0.353 38.794 38.487 -0.076 0.000 0.973 189 N HN 0.154 nan 8.380 nan 0.000 0.448 190 N N 0.044 118.744 118.700 0.001 0.000 2.679 190 N HA 0.046 4.786 4.740 -0.000 0.000 0.302 190 N C -0.296 175.291 175.510 0.127 0.000 1.941 190 N CA -0.162 52.921 53.050 0.054 0.000 0.875 190 N CB 0.437 38.948 38.487 0.039 0.000 1.278 190 N HN 0.101 nan 8.380 nan 0.000 0.490 191 Y N 0.627 120.889 120.300 -0.063 0.000 2.476 191 Y HA 0.264 4.813 4.550 -0.000 0.000 0.283 191 Y C 0.756 176.603 175.900 -0.088 0.000 1.109 191 Y CA 0.079 58.123 58.100 -0.094 0.000 1.246 191 Y CB 0.426 38.800 38.460 -0.143 0.000 1.068 191 Y HN -0.089 nan 8.280 nan 0.000 0.552 192 S N 1.156 116.847 115.700 -0.016 0.000 2.565 192 S HA 0.215 4.685 4.470 -0.000 0.000 0.274 192 S C -0.627 173.938 174.600 -0.059 0.000 1.309 192 S CA -0.594 57.557 58.200 -0.081 0.000 1.043 192 S CB 0.103 63.290 63.200 -0.022 0.000 0.939 192 S HN 0.037 nan 8.310 nan 0.000 0.504 193 F N 1.996 121.920 119.950 -0.043 0.000 2.496 193 F HA 0.095 4.622 4.527 -0.000 0.000 0.344 193 F C 2.347 177.988 175.800 -0.265 0.000 1.155 193 F CA -0.536 57.248 58.000 -0.360 0.000 1.302 193 F CB -0.096 38.252 39.000 -1.088 0.000 1.159 193 F HN 0.718 nan 8.300 nan 0.000 0.595 194 T N -1.192 113.404 114.554 0.070 0.000 2.915 194 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 194 T C 1.016 175.800 174.700 0.140 0.000 1.071 194 T CA 1.053 63.226 62.100 0.122 0.000 1.132 194 T CB -0.888 68.095 68.868 0.192 0.000 0.878 194 T HN 0.492 nan 8.240 nan 0.000 0.479 195 F N 0.528 120.568 119.950 0.150 0.000 2.668 195 F HA 0.575 5.102 4.527 -0.000 0.000 0.297 195 F C 1.596 177.400 175.800 0.006 0.000 1.124 195 F CA -1.383 56.654 58.000 0.061 0.000 1.353 195 F CB -0.395 38.636 39.000 0.052 0.000 0.992 195 F HN 0.121 nan 8.300 nan 0.000 0.524 196 E N 1.560 121.701 120.200 -0.097 0.000 2.130 196 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 196 E C 1.252 177.856 176.600 0.006 0.000 0.998 196 E CA 2.154 58.537 56.400 -0.030 0.000 0.806 196 E CB 0.089 29.826 29.700 0.062 0.000 0.738 196 E HN 0.638 nan 8.360 nan 0.000 0.459 197 E N 0.548 120.753 120.200 0.008 0.000 2.204 197 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 197 E C 1.833 178.399 176.600 -0.056 0.000 0.989 197 E CA 0.898 57.294 56.400 -0.007 0.000 0.824 197 E CB 0.015 29.717 29.700 0.004 0.000 0.756 197 E HN 0.229 nan 8.360 nan 0.000 0.477 198 K N 0.485 120.831 120.400 -0.091 0.000 2.147 198 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 198 K C 1.971 178.361 176.600 -0.349 0.000 1.049 198 K CA 0.860 57.008 56.287 -0.231 0.000 0.936 198 K CB -0.153 32.140 32.500 -0.346 0.000 0.722 198 K HN 0.188 nan 8.250 nan 0.000 0.446 199 L N 0.965 122.023 121.223 -0.274 0.000 2.201 199 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 199 L C 2.049 178.881 176.870 -0.063 0.000 1.105 199 L CA 1.187 55.914 54.840 -0.188 0.000 0.775 199 L CB -0.308 41.745 42.059 -0.010 0.000 0.913 199 L HN 0.145 nan 8.230 nan 0.000 0.440 200 K N 0.164 120.548 120.400 -0.026 0.000 2.296 200 K HA -0.059 4.261 4.320 -0.000 0.000 0.200 200 K C 0.968 177.588 176.600 0.033 0.000 1.048 200 K CA 0.971 57.293 56.287 0.059 0.000 0.966 200 K CB 0.012 32.543 32.500 0.052 0.000 0.754 200 K HN 0.350 nan 8.250 nan 0.000 0.466 201 N N -0.099 118.510 118.700 -0.152 0.000 2.184 201 N HA 0.171 4.910 4.740 -0.000 0.000 0.206 201 N C -0.458 174.799 175.510 -0.420 0.000 1.151 201 N CA -0.176 52.662 53.050 -0.354 0.000 0.878 201 N CB 0.681 39.015 38.487 -0.255 0.000 1.014 201 N HN -0.036 nan 8.380 nan 0.000 0.512 202 I N 1.139 121.483 120.570 -0.376 0.000 2.588 202 I HA -0.001 4.169 4.170 -0.000 0.000 0.283 202 I C 0.274 176.075 176.117 -0.528 0.000 1.119 202 I CA -0.206 60.795 61.300 -0.499 0.000 1.419 202 I CB 0.448 37.971 38.000 -0.796 0.000 1.394 202 I HN 0.098 nan 8.210 nan 0.000 0.562 203 N N 6.797 125.242 118.700 -0.425 0.000 2.678 203 N HA 0.165 4.905 4.740 -0.000 0.000 0.231 203 N C -1.020 174.255 175.510 -0.391 0.000 1.038 203 N CA -0.397 52.476 53.050 -0.295 0.000 0.932 203 N CB 0.162 38.557 38.487 -0.154 0.000 1.176 203 N HN 0.220 nan 8.380 nan 0.000 0.511 204 Y N 0.791 120.868 120.300 -0.370 0.000 2.578 204 Y HA 0.048 4.598 4.550 -0.000 0.000 0.339 204 Y C 1.281 176.782 175.900 -0.666 0.000 1.231 204 Y CA 0.234 57.938 58.100 -0.660 0.000 1.461 204 Y CB 0.736 38.688 38.460 -0.845 0.000 1.323 204 Y HN 0.378 nan 8.280 nan 0.000 0.590 205 Q N 4.379 123.731 119.800 -0.747 0.000 2.375 205 Q HA 0.248 4.588 4.340 -0.000 0.000 0.316 205 Q C -1.467 174.384 176.000 -0.249 0.000 0.927 205 Q CA -0.135 55.449 55.803 -0.366 0.000 1.029 205 Q CB -0.379 28.257 28.738 -0.170 0.000 1.202 205 Q HN 0.606 nan 8.270 nan 0.000 0.431 206 F N -3.471 116.552 119.950 0.122 0.000 2.773 206 F HA 0.582 5.109 4.527 -0.000 0.000 0.314 206 F C -2.968 172.931 175.800 0.165 0.000 1.160 206 F CA -3.249 54.810 58.000 0.098 0.000 0.920 206 F CB 0.045 39.080 39.000 0.058 0.000 1.323 206 F HN -0.268 nan 8.300 nan 0.000 0.457 207 P HA 0.155 nan 4.420 nan 0.000 0.264 207 P C -1.189 176.493 177.300 0.636 0.000 1.193 207 P CA 0.689 64.052 63.100 0.439 0.000 0.763 207 P CB 0.114 32.005 31.700 0.318 0.000 0.810 208 F N 3.967 124.092 119.950 0.291 0.000 2.716 208 F HA 0.430 4.957 4.527 -0.000 0.000 0.354 208 F C -0.570 175.254 175.800 0.040 0.000 1.168 208 F CA -0.806 57.279 58.000 0.143 0.000 1.045 208 F CB 1.182 40.231 39.000 0.083 0.000 1.311 208 F HN 0.020 nan 8.300 nan 0.000 0.477 209 K N 7.397 127.554 120.400 -0.404 0.000 2.376 209 K HA 0.721 5.041 4.320 -0.000 0.000 0.257 209 K C -1.362 174.747 176.600 -0.817 0.000 0.939 209 K CA -0.470 55.527 56.287 -0.483 0.000 0.809 209 K CB 1.382 33.645 32.500 -0.394 0.000 1.121 209 K HN 0.734 nan 8.250 nan 0.000 0.425 213 G N 0.693 109.545 108.800 0.087 0.000 2.388 213 G HA2 0.571 4.530 3.960 -0.000 0.000 0.330 213 G HA3 0.571 4.530 3.960 -0.000 0.000 0.330 213 G C 0.155 175.097 174.900 0.071 0.000 1.142 213 G CA -0.533 44.606 45.100 0.066 0.000 0.908 213 G HN 1.105 nan 8.290 nan 0.000 0.473 214 R N 1.155 121.624 120.500 -0.053 0.000 2.127 214 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 214 R C 1.260 177.596 176.300 0.061 0.000 1.134 214 R CA 1.709 57.719 56.100 -0.150 0.000 0.975 214 R CB -0.337 29.841 30.300 -0.204 0.000 0.865 214 R HN 0.618 nan 8.270 nan 0.000 0.447 215 N N 0.212 118.959 118.700 0.078 0.000 2.279 215 N HA 0.018 4.758 4.740 -0.000 0.000 0.226 215 N C -1.040 174.578 175.510 0.179 0.000 1.126 215 N CA -0.076 53.037 53.050 0.104 0.000 0.846 215 N CB 0.421 38.924 38.487 0.028 0.000 1.050 215 N HN 0.091 nan 8.380 nan 0.000 0.502 216 D N 1.884 122.404 120.400 0.200 0.000 2.352 216 D HA -0.029 4.611 4.640 -0.000 0.000 0.245 216 D C 0.806 177.193 176.300 0.145 0.000 1.224 216 D CA -0.099 54.026 54.000 0.208 0.000 0.879 216 D CB 0.747 41.690 40.800 0.238 0.000 1.057 216 D HN 0.271 nan 8.370 nan 0.000 0.491 217 Q N 3.145 123.007 119.800 0.103 0.000 2.360 217 Q HA 0.004 4.343 4.340 -0.000 0.000 0.202 217 Q C 0.547 176.528 176.000 -0.033 0.000 0.915 217 Q CA 0.290 56.119 55.803 0.044 0.000 0.943 217 Q CB 0.246 29.015 28.738 0.053 0.000 1.064 217 Q HN 0.316 nan 8.270 nan 0.000 0.511 218 V N 0.893 120.748 119.914 -0.099 0.000 2.521 218 V HA -0.051 4.069 4.120 -0.000 0.000 0.239 218 V C 2.060 178.054 176.094 -0.166 0.000 1.053 218 V CA 1.349 63.508 62.300 -0.235 0.000 1.073 218 V CB 0.678 32.084 31.823 -0.696 0.000 0.746 218 V HN 0.391 nan 8.190 nan 0.000 0.476 219 V N -2.835 117.025 119.914 -0.090 0.000 3.548 219 V HA 0.731 4.851 4.120 -0.000 0.000 0.279 219 V C 1.010 177.097 176.094 -0.012 0.000 1.446 219 V CA 0.502 62.781 62.300 -0.035 0.000 1.023 219 V CB -0.314 31.524 31.823 0.024 0.000 0.820 219 V HN 0.742 nan 8.190 nan 0.000 0.438 220 G N 2.007 110.825 108.800 0.030 0.000 2.575 220 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 220 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 220 G C 0.095 175.044 174.900 0.082 0.000 1.264 220 G CA 1.444 46.549 45.100 0.009 0.000 0.935 220 G HN 1.602 nan 8.290 nan 0.000 0.568 221 Y N -3.366 116.942 120.300 0.013 0.000 2.449 221 Y HA 0.453 5.003 4.550 -0.000 0.000 0.278 221 Y C 2.462 178.362 175.900 -0.000 0.000 1.066 221 Y CA 0.747 58.849 58.100 0.004 0.000 1.166 221 Y CB -0.230 38.233 38.460 0.006 0.000 1.346 221 Y HN 0.458 nan 8.280 nan 0.000 0.562 222 Q N 1.626 121.184 119.800 -0.404 0.000 2.083 222 Q HA -0.106 4.234 4.340 -0.000 0.000 0.198 222 Q C 1.398 177.353 176.000 -0.075 0.000 0.969 222 Q CA 1.973 57.649 55.803 -0.211 0.000 0.838 222 Q CB -0.032 28.518 28.738 -0.314 0.000 0.900 222 Q HN 0.663 nan 8.270 nan 0.000 0.436 223 E N 0.668 120.817 120.200 -0.085 0.000 2.106 223 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 223 E C 2.023 178.628 176.600 0.007 0.000 0.984 223 E CA 0.889 57.271 56.400 -0.029 0.000 0.806 223 E CB 0.062 29.743 29.700 -0.031 0.000 0.750 223 E HN 0.290 nan 8.360 nan 0.000 0.458 224 Q N 0.446 120.254 119.800 0.013 0.000 2.119 224 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 224 Q C 2.036 178.054 176.000 0.029 0.000 0.972 224 Q CA 0.772 56.594 55.803 0.033 0.000 0.847 224 Q CB -0.103 28.649 28.738 0.023 0.000 0.903 224 Q HN 0.129 nan 8.270 nan 0.000 0.433 225 L N 0.956 122.203 121.223 0.040 0.000 2.017 225 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 225 L C 2.090 178.961 176.870 0.001 0.000 1.073 225 L CA 1.815 56.678 54.840 0.038 0.000 0.745 225 L CB -0.534 41.577 42.059 0.086 0.000 0.894 225 L HN 0.133 nan 8.230 nan 0.000 0.432 226 K N -0.971 119.428 120.400 -0.003 0.000 2.160 226 K HA -0.224 4.095 4.320 -0.000 0.000 0.206 226 K C 2.131 178.652 176.600 -0.132 0.000 1.047 226 K CA 1.466 57.738 56.287 -0.024 0.000 0.930 226 K CB -0.183 32.323 32.500 0.009 0.000 0.720 226 K HN 0.185 nan 8.250 nan 0.000 0.450 227 L N 0.992 122.144 121.223 -0.117 0.000 2.072 227 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 227 L C 2.024 178.686 176.870 -0.347 0.000 1.079 227 L CA 1.074 55.765 54.840 -0.249 0.000 0.752 227 L CB -0.316 41.791 42.059 0.081 0.000 0.906 227 L HN 0.121 nan 8.230 nan 0.000 0.436 228 I N -0.238 120.280 120.570 -0.087 0.000 2.361 228 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 228 I C 2.262 178.343 176.117 -0.059 0.000 1.133 228 I CA 0.889 62.191 61.300 0.004 0.000 1.413 228 I CB -1.345 36.670 38.000 0.026 0.000 1.073 228 I HN 0.371 nan 8.210 nan 0.000 0.424 229 N N 1.378 120.004 118.700 -0.123 0.000 2.025 229 N HA -0.253 4.487 4.740 -0.000 0.000 0.194 229 N C 1.829 177.323 175.510 -0.026 0.000 1.044 229 N CA 2.109 55.123 53.050 -0.061 0.000 0.851 229 N CB -0.305 38.158 38.487 -0.040 0.000 1.036 229 N HN 0.599 nan 8.380 nan 0.000 0.422 230 H N -2.271 116.816 119.070 0.028 0.000 2.547 230 H HA 0.332 4.888 4.556 -0.000 0.000 0.266 230 H C -0.472 174.846 175.328 -0.016 0.000 0.988 230 H CA -0.241 55.806 56.048 -0.002 0.000 1.147 230 H CB -1.114 28.633 29.762 -0.024 0.000 1.365 230 H HN 0.084 nan 8.280 nan 0.000 0.589 231 N N 1.429 120.183 118.700 0.090 0.000 2.457 231 N HA 0.035 4.775 4.740 -0.000 0.000 0.250 231 N C 0.928 176.491 175.510 0.088 0.000 0.982 231 N CA -0.302 52.813 53.050 0.109 0.000 0.941 231 N CB 1.040 39.602 38.487 0.125 0.000 1.120 231 N HN 0.605 nan 8.380 nan 0.000 0.505 232 E N 1.832 122.067 120.200 0.058 0.000 2.204 232 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 232 E C -0.067 176.575 176.600 0.069 0.000 0.990 232 E CA 1.149 57.578 56.400 0.049 0.000 0.821 232 E CB 0.058 29.770 29.700 0.019 0.000 0.750 232 E HN 0.427 nan 8.360 nan 0.000 0.477 233 N N 1.034 119.790 118.700 0.092 0.000 2.273 233 N HA 0.122 4.862 4.740 -0.000 0.000 0.231 233 N C -0.144 175.491 175.510 0.207 0.000 1.134 233 N CA 0.431 53.562 53.050 0.135 0.000 0.856 233 N CB 1.211 39.779 38.487 0.135 0.000 1.068 233 N HN 0.158 nan 8.380 nan 0.000 0.510 234 G N 0.523 109.446 108.800 0.204 0.000 2.364 234 G HA2 0.282 4.241 3.960 -0.000 0.000 0.267 234 G HA3 0.282 4.241 3.960 -0.000 0.000 0.267 234 G C -0.266 174.719 174.900 0.142 0.000 1.233 234 G CA -0.120 45.131 45.100 0.251 0.000 0.885 234 G HN 0.104 nan 8.290 nan 0.000 0.490 235 E N 0.895 121.152 120.200 0.094 0.000 2.222 235 E HA 0.566 4.915 4.350 -0.000 0.000 0.267 235 E C -1.037 175.523 176.600 -0.067 0.000 0.884 235 E CA -0.600 55.822 56.400 0.035 0.000 0.764 235 E CB 2.874 32.617 29.700 0.073 0.000 1.169 235 E HN 0.425 nan 8.360 nan 0.000 0.413 236 I N 1.992 122.524 120.570 -0.063 0.000 2.722 236 I HA 0.367 4.536 4.170 -0.000 0.000 0.295 236 I C -1.657 174.389 176.117 -0.118 0.000 1.161 236 I CA -0.966 60.265 61.300 -0.114 0.000 1.032 236 I CB 1.917 39.876 38.000 -0.068 0.000 1.244 236 I HN 0.260 nan 8.210 nan 0.000 0.421 237 V N 7.379 127.188 119.914 -0.175 0.000 2.409 237 V HA 0.390 4.510 4.120 -0.000 0.000 0.290 237 V C -0.756 175.277 176.094 -0.102 0.000 1.017 237 V CA -0.565 61.635 62.300 -0.167 0.000 0.841 237 V CB 1.405 33.033 31.823 -0.325 0.000 1.003 237 V HN 0.457 nan 8.190 nan 0.000 0.426 238 L N 7.194 128.379 121.223 -0.064 0.000 2.298 238 L HA 0.683 5.022 4.340 -0.000 0.000 0.284 238 L C -0.812 176.023 176.870 -0.060 0.000 1.013 238 L CA 0.111 54.915 54.840 -0.059 0.000 0.824 238 L CB 1.022 43.040 42.059 -0.069 0.000 1.221 238 L HN 0.532 nan 8.230 nan 0.000 0.418 239 L N 4.615 125.809 121.223 -0.048 0.000 2.346 239 L HA 0.559 4.899 4.340 -0.000 0.000 0.274 239 L C 0.097 176.937 176.870 -0.050 0.000 1.007 239 L CA -0.943 53.877 54.840 -0.033 0.000 0.818 239 L CB 1.617 43.679 42.059 0.006 0.000 1.284 239 L HN 0.565 nan 8.230 nan 0.000 0.424 240 N N 1.987 120.656 118.700 -0.051 0.000 2.371 240 N HA 0.165 4.905 4.740 -0.000 0.000 0.243 240 N C 0.152 175.650 175.510 -0.021 0.000 1.287 240 N CA -0.168 52.852 53.050 -0.049 0.000 0.911 240 N CB 0.365 38.826 38.487 -0.044 0.000 1.142 240 N HN 0.477 nan 8.380 nan 0.000 0.451 241 R N -1.670 118.816 120.500 -0.023 0.000 3.525 241 R HA -0.134 4.206 4.340 -0.000 0.000 0.276 241 R C -0.752 175.553 176.300 0.009 0.000 1.116 241 R CA 0.617 56.708 56.100 -0.014 0.000 0.745 241 R CB -2.431 27.864 30.300 -0.008 0.000 1.185 241 R HN 0.571 nan 8.270 nan 0.000 0.454 242 T N -1.404 113.162 114.554 0.020 0.000 2.993 242 T HA 0.620 4.970 4.350 -0.000 0.000 0.312 242 T C 0.333 175.085 174.700 0.086 0.000 1.115 242 T CA -0.137 61.996 62.100 0.055 0.000 1.027 242 T CB 2.389 71.287 68.868 0.050 0.000 1.116 242 T HN 0.341 nan 8.240 nan 0.000 0.464 243 G N -0.022 108.855 108.800 0.129 0.000 3.257 243 G HA2 0.399 4.359 3.960 -0.000 0.000 0.205 243 G HA3 0.399 4.359 3.960 -0.000 0.000 0.205 243 G C 0.276 175.306 174.900 0.217 0.000 1.234 243 G CA -0.305 44.913 45.100 0.195 0.000 0.918 243 G HN 0.736 nan 8.290 nan 0.000 0.602 244 H N -0.127 119.033 119.070 0.150 0.000 2.462 244 H HA 0.101 4.657 4.556 -0.000 0.000 0.292 244 H C 0.807 176.278 175.328 0.239 0.000 1.049 244 H CA 0.936 57.083 56.048 0.165 0.000 1.334 244 H CB 0.208 30.044 29.762 0.124 0.000 1.404 244 H HN 0.175 nan 8.280 nan 0.000 0.544 245 N N 1.387 120.196 118.700 0.180 0.000 3.052 245 N HA 0.060 4.800 4.740 -0.000 0.000 0.302 245 N C -0.016 175.529 175.510 0.058 0.000 1.332 245 N CA -0.053 53.060 53.050 0.105 0.000 1.129 245 N CB -0.262 38.341 38.487 0.193 0.000 1.436 245 N HN 0.409 nan 8.380 nan 0.000 0.536 249 D N 2.013 122.491 120.400 0.130 0.000 2.116 249 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 249 D C 1.018 177.382 176.300 0.108 0.000 0.998 249 D CA 1.568 55.637 54.000 0.114 0.000 0.836 249 D CB 0.038 40.896 40.800 0.096 0.000 0.951 249 D HN 0.330 nan 8.370 nan 0.000 0.449 250 Q N -0.104 119.764 119.800 0.114 0.000 2.506 250 Q HA 0.176 4.516 4.340 -0.000 0.000 0.380 250 Q C 0.950 177.052 176.000 0.170 0.000 0.867 250 Q CA -0.190 55.689 55.803 0.127 0.000 1.093 250 Q CB 1.326 30.137 28.738 0.121 0.000 1.388 250 Q HN 0.235 nan 8.270 nan 0.000 0.400 251 R N 1.078 121.685 120.500 0.177 0.000 2.096 251 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 251 R C 1.227 177.659 176.300 0.221 0.000 1.139 251 R CA 1.919 58.166 56.100 0.244 0.000 0.952 251 R CB 0.375 30.777 30.300 0.171 0.000 0.854 251 R HN 0.354 nan 8.270 nan 0.000 0.436 252 E N -0.269 120.024 120.200 0.156 0.000 2.058 252 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 252 E C 1.995 178.741 176.600 0.243 0.000 0.997 252 E CA 1.313 57.805 56.400 0.153 0.000 0.801 252 E CB -0.174 29.582 29.700 0.093 0.000 0.746 252 E HN 0.512 nan 8.360 nan 0.000 0.450 253 A N 0.882 123.853 122.820 0.250 0.000 1.883 253 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 253 A C 2.516 180.403 177.584 0.505 0.000 1.186 253 A CA 1.482 53.737 52.037 0.365 0.000 0.624 253 A CB -0.797 18.380 19.000 0.295 0.000 0.822 253 A HN 0.127 nan 8.150 nan 0.000 0.444 254 V N -0.025 120.144 119.914 0.424 0.000 2.255 254 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 254 V C 2.876 179.275 176.094 0.508 0.000 1.051 254 V CA 2.101 64.695 62.300 0.491 0.000 1.018 254 V CB -1.663 30.376 31.823 0.360 0.000 0.641 254 V HN 0.620 nan 8.190 nan 0.000 0.445 255 G N -0.752 108.290 108.800 0.404 0.000 2.491 255 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 255 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 255 G C 1.569 176.666 174.900 0.327 0.000 1.180 255 G CA 1.307 46.590 45.100 0.305 0.000 0.774 255 G HN 0.477 nan 8.290 nan 0.000 0.562 256 F N 0.990 121.058 119.950 0.196 0.000 2.069 256 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 256 F C 2.699 178.571 175.800 0.119 0.000 1.113 256 F CA 2.153 60.218 58.000 0.108 0.000 1.214 256 F CB -0.359 38.660 39.000 0.033 0.000 0.978 256 F HN 0.203 nan 8.300 nan 0.000 0.474 257 H N -1.393 117.878 119.070 0.336 0.000 2.457 257 H HA -0.134 4.422 4.556 -0.000 0.000 0.294 257 H C 2.144 177.717 175.328 0.408 0.000 1.064 257 H CA 1.593 57.851 56.048 0.350 0.000 1.330 257 H CB -0.587 29.495 29.762 0.534 0.000 1.395 257 H HN 0.359 nan 8.280 nan 0.000 0.541 258 F N 2.118 122.185 119.950 0.194 0.000 2.113 258 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 258 F C 1.939 177.736 175.800 -0.005 0.000 1.103 258 F CA 1.239 59.132 58.000 -0.178 0.000 1.248 258 F CB -0.146 38.743 39.000 -0.185 0.000 0.999 258 F HN 0.002 nan 8.300 nan 0.000 0.475 259 D N 0.226 120.632 120.400 0.010 0.000 2.104 259 D HA -0.193 4.446 4.640 -0.000 0.000 0.194 259 D C 2.317 178.511 176.300 -0.176 0.000 0.994 259 D CA 1.214 55.142 54.000 -0.120 0.000 0.830 259 D CB -0.758 39.998 40.800 -0.073 0.000 0.959 259 D HN 0.244 nan 8.370 nan 0.000 0.452 260 L N 0.228 121.310 121.223 -0.235 0.000 2.042 260 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 260 L C 2.115 178.988 176.870 0.006 0.000 1.076 260 L CA 1.326 56.054 54.840 -0.186 0.000 0.749 260 L CB -0.846 41.033 42.059 -0.299 0.000 0.893 260 L HN -0.027 nan 8.230 nan 0.000 0.432 261 F N -0.526 119.387 119.950 -0.063 0.000 2.102 261 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 261 F C 2.130 177.828 175.800 -0.170 0.000 1.105 261 F CA 1.704 59.688 58.000 -0.028 0.000 1.239 261 F CB -0.325 38.753 39.000 0.130 0.000 0.991 261 F HN 0.027 nan 8.300 nan 0.000 0.474 262 L N -0.034 120.989 121.223 -0.333 0.000 2.131 262 L HA -0.226 4.113 4.340 -0.000 0.000 0.210 262 L C 2.039 178.775 176.870 -0.225 0.000 1.092 262 L CA 1.363 55.950 54.840 -0.421 0.000 0.759 262 L CB -0.891 40.884 42.059 -0.474 0.000 0.903 262 L HN 0.109 nan 8.230 nan 0.000 0.435 263 D N 0.064 120.371 120.400 -0.155 0.000 2.144 263 D HA -0.169 4.470 4.640 -0.000 0.000 0.199 263 D C 2.091 178.333 176.300 -0.098 0.000 0.984 263 D CA 0.952 54.896 54.000 -0.094 0.000 0.834 263 D CB -0.030 40.725 40.800 -0.074 0.000 0.955 263 D HN 0.381 nan 8.370 nan 0.000 0.465 264 E N 0.200 120.326 120.200 -0.124 0.000 2.070 264 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 264 E C 2.242 178.760 176.600 -0.137 0.000 1.004 264 E CA 0.675 57.011 56.400 -0.107 0.000 0.805 264 E CB -0.129 29.506 29.700 -0.109 0.000 0.744 264 E HN 0.309 nan 8.360 nan 0.000 0.451 265 L N 0.254 121.336 121.223 -0.235 0.000 2.217 265 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 265 L C 0.293 177.100 176.870 -0.105 0.000 1.107 265 L CA 0.178 54.899 54.840 -0.198 0.000 0.783 265 L CB -0.553 41.325 42.059 -0.301 0.000 0.919 265 L HN 0.163 nan 8.230 nan 0.000 0.442 266 N N 0.000 118.650 118.700 -0.083 0.000 1.763 266 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 266 N CA 0.000 53.023 53.050 -0.046 0.000 0.885 266 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 266 N HN 0.000 nan 8.380 nan 0.000 0.667