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 1gl1_1_C DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL SGXXXIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE FDQGSSSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLTRYXXXN DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.141 174.090 0.085 0.000 1.270 1 c CA 0.000 56.383 56.329 0.089 0.000 1.963 1 c CB 0.000 42.538 42.510 0.046 0.000 2.134 2 G N 0.040 108.885 108.800 0.076 0.000 2.166 2 G HA2 -0.090 3.874 3.960 0.007 0.000 0.260 2 G HA3 -0.090 3.874 3.960 0.007 0.000 0.260 2 G C -0.173 174.960 174.900 0.388 0.000 0.986 2 G CA 0.560 45.741 45.100 0.135 0.000 0.683 2 G HN 2.003 nan 8.290 nan 0.000 0.527 3 V N 1.508 121.619 119.914 0.327 0.000 2.305 3 V HA 0.392 4.516 4.120 0.007 0.000 0.275 3 V C -1.781 174.444 176.094 0.219 0.000 1.020 3 V CA -1.566 60.899 62.300 0.275 0.000 0.811 3 V CB 1.588 33.500 31.823 0.147 0.000 1.031 3 V HN 0.147 nan 8.190 nan 0.000 0.439 4 P HA 0.258 nan 4.420 nan 0.000 0.268 4 P C 0.843 178.118 177.300 -0.042 0.000 1.204 4 P CA -0.065 63.029 63.100 -0.009 0.000 0.768 4 P CB 1.273 32.850 31.700 -0.206 0.000 0.842 5 A N 3.819 126.597 122.820 -0.070 0.000 1.930 5 A HA -0.041 4.283 4.320 0.007 0.000 0.217 5 A C 0.988 178.512 177.584 -0.099 0.000 1.175 5 A CA 1.011 53.011 52.037 -0.062 0.000 0.627 5 A CB -0.712 18.254 19.000 -0.058 0.000 0.815 5 A HN 0.569 nan 8.150 nan 0.000 0.443 6 I N 1.464 121.937 120.570 -0.161 0.000 2.307 6 I HA 0.117 4.291 4.170 0.007 0.000 0.287 6 I C -0.509 175.451 176.117 -0.262 0.000 1.054 6 I CA -0.599 60.581 61.300 -0.201 0.000 1.218 6 I CB 1.041 38.897 38.000 -0.240 0.000 1.398 6 I HN 0.200 nan 8.210 nan 0.000 0.475 7 Q N 7.995 127.678 119.800 -0.195 0.000 2.274 7 Q HA 0.173 4.517 4.340 0.007 0.000 0.280 7 Q C -2.069 173.750 176.000 -0.301 0.000 1.047 7 Q CA -1.308 54.376 55.803 -0.199 0.000 0.907 7 Q CB 0.409 29.091 28.738 -0.093 0.000 1.171 7 Q HN 0.374 nan 8.270 nan 0.000 0.381 8 P HA 0.155 nan 4.420 nan 0.000 0.274 8 P C -0.685 176.478 177.300 -0.228 0.000 1.231 8 P CA -0.298 62.464 63.100 -0.564 0.000 0.790 8 P CB 0.920 31.907 31.700 -1.188 0.000 0.951 9 V N 3.637 123.464 119.914 -0.146 0.000 2.378 9 V HA 0.341 4.466 4.120 0.007 0.000 0.288 9 V C 0.299 176.409 176.094 0.027 0.000 1.016 9 V CA -0.489 61.788 62.300 -0.039 0.000 0.840 9 V CB 1.142 32.938 31.823 -0.045 0.000 0.994 9 V HN 0.393 nan 8.190 nan 0.000 0.431 10 L N 4.662 125.931 121.223 0.075 0.000 2.346 10 L HA 0.716 5.060 4.340 0.007 0.000 0.276 10 L C 0.250 177.167 176.870 0.080 0.000 1.006 10 L CA -0.200 54.705 54.840 0.108 0.000 0.817 10 L CB 2.374 44.541 42.059 0.180 0.000 1.272 10 L HN 0.768 nan 8.230 nan 0.000 0.421 11 S N 1.194 116.933 115.700 0.065 0.000 2.578 11 S HA 0.946 5.420 4.470 0.007 0.000 0.301 11 S C 0.118 174.747 174.600 0.049 0.000 1.091 11 S CA -0.114 58.115 58.200 0.049 0.000 1.032 11 S CB 1.904 65.125 63.200 0.036 0.000 1.064 11 S HN 1.184 nan 8.310 nan 0.000 0.508 17 V N 5.733 125.656 119.914 0.015 0.000 2.465 17 V HA 0.309 4.433 4.120 0.007 0.000 0.279 17 V C 0.866 176.968 176.094 0.014 0.000 1.045 17 V CA -0.034 62.280 62.300 0.023 0.000 0.938 17 V CB 1.262 33.104 31.823 0.032 0.000 0.986 17 V HN 0.965 nan 8.190 nan 0.000 0.467 18 N N 2.791 121.501 118.700 0.016 0.000 2.747 18 N HA -0.148 4.596 4.740 0.007 0.000 0.249 18 N C 0.298 175.811 175.510 0.006 0.000 1.107 18 N CA 1.078 54.136 53.050 0.013 0.000 0.707 18 N CB -0.888 37.607 38.487 0.014 0.000 1.054 18 N HN 0.985 nan 8.380 nan 0.000 0.555 19 G N -0.616 108.183 108.800 -0.001 0.000 2.849 19 G HA2 0.638 4.602 3.960 0.007 0.000 0.174 19 G HA3 0.638 4.602 3.960 0.007 0.000 0.174 19 G C -0.463 174.436 174.900 -0.002 0.000 1.370 19 G CA 0.208 45.303 45.100 -0.008 0.000 1.040 19 G HN 0.519 nan 8.290 nan 0.000 0.582 20 E N -1.055 119.142 120.200 -0.005 0.000 2.412 20 E HA 0.318 4.672 4.350 0.007 0.000 0.279 20 E C -1.273 175.336 176.600 0.014 0.000 0.984 20 E CA -0.767 55.639 56.400 0.010 0.000 0.788 20 E CB 1.673 31.387 29.700 0.024 0.000 1.277 20 E HN 0.422 nan 8.360 nan 0.000 0.455 21 E N 1.103 121.323 120.200 0.033 0.000 2.376 21 E HA 0.343 4.697 4.350 0.007 0.000 0.266 21 E C -0.589 176.078 176.600 0.112 0.000 1.009 21 E CA -0.141 56.300 56.400 0.068 0.000 0.902 21 E CB 0.779 30.534 29.700 0.092 0.000 0.972 21 E HN 0.556 nan 8.360 nan 0.000 0.439 22 A N 3.669 126.591 122.820 0.170 0.000 2.287 22 A HA 0.303 4.627 4.320 0.007 0.000 0.273 22 A C -0.359 177.264 177.584 0.066 0.000 1.091 22 A CA -0.677 51.461 52.037 0.168 0.000 0.817 22 A CB 0.914 20.078 19.000 0.272 0.000 1.069 22 A HN 0.519 nan 8.150 nan 0.000 0.492 23 V N 2.516 122.358 119.914 -0.120 0.000 2.521 23 V HA 0.161 4.285 4.120 0.007 0.000 0.286 23 V C -2.049 173.753 176.094 -0.486 0.000 1.034 23 V CA -0.896 61.241 62.300 -0.272 0.000 1.045 23 V CB 0.645 32.300 31.823 -0.280 0.000 0.974 23 V HN 0.730 nan 8.190 nan 0.000 0.480 24 P HA 0.099 nan 4.420 nan 0.000 0.258 24 P C 0.945 177.908 177.300 -0.562 0.000 1.172 24 P CA 1.488 63.882 63.100 -1.178 0.000 0.762 24 P CB 0.243 31.281 31.700 -1.103 0.000 0.764 25 G N 3.014 111.580 108.800 -0.391 0.000 2.168 25 G HA2 -0.317 3.647 3.960 0.007 0.000 0.263 25 G HA3 -0.317 3.647 3.960 0.007 0.000 0.263 25 G C 0.997 175.673 174.900 -0.374 0.000 0.977 25 G CA 0.556 45.488 45.100 -0.280 0.000 0.659 25 G HN 0.606 nan 8.290 nan 0.000 0.533 26 S N -1.810 113.586 115.700 -0.508 0.000 2.603 26 S HA 0.231 4.705 4.470 0.007 0.000 0.220 26 S C 0.563 174.463 174.600 -1.167 0.000 0.967 26 S CA 0.467 58.201 58.200 -0.777 0.000 0.920 26 S CB -0.264 62.416 63.200 -0.867 0.000 0.773 26 S HN 0.639 nan 8.310 nan 0.000 0.529 27 W N 2.025 122.954 121.300 -0.619 0.000 1.683 27 W HA 0.400 5.065 4.660 0.008 0.000 0.295 27 W C -2.086 173.827 176.519 -1.010 0.000 0.865 27 W CA -2.059 54.667 57.345 -1.031 0.000 2.079 27 W CB 1.068 30.063 29.460 -0.775 0.000 2.263 27 W HN 0.064 nan 8.180 nan 0.000 0.427 28 P HA -0.220 nan 4.420 nan 0.000 0.222 28 P C 0.828 177.993 177.300 -0.226 0.000 1.142 28 P CA 1.765 64.626 63.100 -0.399 0.000 0.788 28 P CB 0.036 31.553 31.700 -0.306 0.000 0.767 29 W N -0.343 120.958 121.300 0.000 0.000 2.942 29 W HA 0.338 5.002 4.660 0.006 0.000 0.263 29 W C 0.773 177.321 176.519 0.049 0.000 1.296 29 W CA -0.480 56.869 57.345 0.006 0.000 1.504 29 W CB -1.513 27.959 29.460 0.021 0.000 1.096 29 W HN -0.151 nan 8.180 nan 0.000 0.639 30 Q N 3.064 122.862 119.800 -0.004 0.000 2.271 30 Q HA 0.282 4.626 4.340 0.007 0.000 0.273 30 Q C -0.150 175.955 176.000 0.176 0.000 1.051 30 Q CA -0.030 55.822 55.803 0.080 0.000 0.901 30 Q CB 0.808 29.485 28.738 -0.102 0.000 1.174 30 Q HN 0.266 nan 8.270 nan 0.000 0.385 31 V N 0.876 120.925 119.914 0.224 0.000 3.113 31 V HA 0.858 4.982 4.120 0.007 0.000 0.316 31 V C -0.590 175.670 176.094 0.276 0.000 1.125 31 V CA -0.780 61.655 62.300 0.226 0.000 1.026 31 V CB 2.039 33.953 31.823 0.151 0.000 1.080 31 V HN 0.684 nan 8.190 nan 0.000 0.444 32 S N 1.352 117.145 115.700 0.154 0.000 2.473 32 S HA 0.738 5.212 4.470 0.007 0.000 0.307 32 S C -0.866 173.675 174.600 -0.098 0.000 1.094 32 S CA -0.733 57.515 58.200 0.079 0.000 1.070 32 S CB 0.743 63.848 63.200 -0.158 0.000 1.019 32 S HN 0.768 nan 8.310 nan 0.000 0.480 33 L N 4.588 125.616 121.223 -0.325 0.000 2.272 33 L HA 0.549 4.893 4.340 0.007 0.000 0.289 33 L C 0.048 176.501 176.870 -0.695 0.000 1.032 33 L CA -0.468 54.067 54.840 -0.509 0.000 0.810 33 L CB 1.406 43.032 42.059 -0.721 0.000 1.205 33 L HN 0.651 nan 8.230 nan 0.000 0.422 34 Q N 1.317 120.974 119.800 -0.239 0.000 2.433 34 Q HA 0.323 4.667 4.340 0.007 0.000 0.279 34 Q C -1.060 175.120 176.000 0.300 0.000 1.105 34 Q CA -0.995 54.813 55.803 0.009 0.000 0.815 34 Q CB 2.724 31.455 28.738 -0.013 0.000 1.403 34 Q HN 0.638 nan 8.270 nan 0.000 0.435 35 D N -0.063 120.567 120.400 0.383 0.000 2.478 35 D HA 0.090 4.734 4.640 0.007 0.000 0.274 35 D C 0.366 176.756 176.300 0.150 0.000 1.234 35 D CA -0.296 53.862 54.000 0.263 0.000 1.069 35 D CB 0.614 41.537 40.800 0.204 0.000 1.113 35 D HN 0.367 nan 8.370 nan 0.000 0.571 36 K N -1.263 119.193 120.400 0.093 0.000 2.103 36 K HA -0.124 4.200 4.320 0.007 0.000 0.207 36 K C 1.966 178.603 176.600 0.062 0.000 1.048 36 K CA 1.869 58.192 56.287 0.060 0.000 0.930 36 K CB -0.542 31.978 32.500 0.033 0.000 0.716 36 K HN 0.695 nan 8.250 nan 0.000 0.444 37 T N -2.203 112.398 114.554 0.079 0.000 3.072 37 T HA 0.038 4.393 4.350 0.007 0.000 0.266 37 T C 1.356 176.116 174.700 0.100 0.000 1.127 37 T CA 0.868 63.015 62.100 0.078 0.000 1.107 37 T CB -0.070 68.844 68.868 0.076 0.000 0.910 37 T HN 0.412 nan 8.240 nan 0.000 0.513 38 G N 0.638 109.508 108.800 0.118 0.000 2.131 38 G HA2 -0.194 3.770 3.960 0.007 0.000 0.223 38 G HA3 -0.194 3.770 3.960 0.007 0.000 0.223 38 G C -0.244 174.730 174.900 0.123 0.000 0.990 38 G CA -0.113 45.039 45.100 0.086 0.000 0.671 38 G HN 0.669 nan 8.290 nan 0.000 0.521 39 F N 2.325 122.311 119.950 0.060 0.000 2.438 39 F HA 0.625 5.156 4.527 0.008 0.000 0.356 39 F C 0.741 176.623 175.800 0.137 0.000 1.099 39 F CA -1.273 56.780 58.000 0.088 0.000 1.185 39 F CB 0.574 39.630 39.000 0.094 0.000 1.115 39 F HN 0.295 nan 8.300 nan 0.000 0.526 40 H N 6.914 125.546 119.070 -0.730 0.000 2.800 40 H HA 0.214 4.773 4.556 0.006 0.000 0.291 40 H C 0.020 174.953 175.328 -0.658 0.000 1.076 40 H CA -0.036 55.642 56.048 -0.617 0.000 1.452 40 H CB 0.327 29.743 29.762 -0.577 0.000 1.461 40 H HN 0.601 nan 8.280 nan 0.000 0.488 41 F N 1.268 120.801 119.950 -0.695 0.000 2.752 41 F HA 0.437 4.968 4.527 0.007 0.000 0.310 41 F C -0.301 175.271 175.800 -0.382 0.000 1.097 41 F CA -0.743 57.042 58.000 -0.357 0.000 1.238 41 F CB -0.067 38.935 39.000 0.003 0.000 1.061 41 F HN 0.401 nan 8.300 nan 0.000 0.591 42 c N 0.355 118.306 118.600 -1.080 0.000 3.311 42 c HA 0.784 5.358 4.570 0.007 0.000 0.325 42 c C 0.584 174.390 174.090 -0.473 0.000 1.352 42 c CA -0.585 55.400 56.329 -0.572 0.000 1.308 42 c CB 1.212 43.514 42.510 -0.347 0.000 1.619 42 c HN 0.665 nan 8.230 nan 0.000 0.469 43 G N -0.268 108.479 108.800 -0.089 0.000 2.601 43 G HA2 0.846 4.810 3.960 0.007 0.000 0.317 43 G HA3 0.846 4.810 3.960 0.007 0.000 0.317 43 G C -0.404 174.516 174.900 0.033 0.000 1.246 43 G CA 0.116 45.272 45.100 0.093 0.000 1.012 43 G HN 1.439 nan 8.290 nan 0.000 0.494 44 G N -1.770 107.089 108.800 0.098 0.000 2.506 44 G HA2 0.540 4.504 3.960 0.007 0.000 0.292 44 G HA3 0.540 4.504 3.960 0.007 0.000 0.292 44 G C -1.395 173.599 174.900 0.157 0.000 1.425 44 G CA -0.283 44.876 45.100 0.099 0.000 0.788 44 G HN 0.903 nan 8.290 nan 0.000 0.490 45 S N -0.672 115.128 115.700 0.168 0.000 2.538 45 S HA 0.587 5.061 4.470 0.007 0.000 0.288 45 S C -0.506 174.224 174.600 0.217 0.000 1.108 45 S CA -0.534 57.802 58.200 0.226 0.000 0.971 45 S CB 1.620 64.925 63.200 0.175 0.000 1.041 45 S HN 0.565 nan 8.310 nan 0.000 0.483 46 L N 3.517 124.903 121.223 0.272 0.000 2.319 46 L HA 0.419 4.763 4.340 0.007 0.000 0.280 46 L C 1.110 178.123 176.870 0.238 0.000 1.099 46 L CA -0.167 54.838 54.840 0.274 0.000 0.828 46 L CB 0.520 42.762 42.059 0.306 0.000 1.150 46 L HN 0.783 nan 8.230 nan 0.000 0.442 47 I N -0.184 120.523 120.570 0.229 0.000 4.057 47 I HA 0.323 4.497 4.170 0.007 0.000 0.334 47 I C -0.026 176.222 176.117 0.219 0.000 1.308 47 I CA -0.175 61.220 61.300 0.159 0.000 1.125 47 I CB 0.190 38.242 38.000 0.087 0.000 1.034 47 I HN 0.732 nan 8.210 nan 0.000 0.401 48 N N -0.205 118.695 118.700 0.333 0.000 3.501 48 N HA 0.002 4.746 4.740 0.007 0.000 0.235 48 N C 0.214 175.902 175.510 0.296 0.000 1.442 48 N CA -0.282 52.971 53.050 0.338 0.000 0.872 48 N CB 0.328 38.930 38.487 0.192 0.000 1.414 48 N HN 0.003 nan 8.380 nan 0.000 0.485 49 E N -0.134 120.008 120.200 -0.098 0.000 2.273 49 E HA -0.200 4.154 4.350 0.007 0.000 0.198 49 E C -0.192 176.387 176.600 -0.035 0.000 1.002 49 E CA 1.772 57.994 56.400 -0.298 0.000 0.828 49 E CB -0.575 28.803 29.700 -0.537 0.000 0.747 49 E HN 0.677 nan 8.360 nan 0.000 0.491 50 N N -1.253 117.483 118.700 0.060 0.000 2.171 50 N HA 0.121 4.865 4.740 0.007 0.000 0.212 50 N C -0.874 174.533 175.510 -0.171 0.000 1.184 50 N CA -0.080 52.937 53.050 -0.053 0.000 0.888 50 N CB 0.379 38.801 38.487 -0.107 0.000 1.038 50 N HN 0.078 nan 8.380 nan 0.000 0.517 51 W N 0.226 121.556 121.300 0.050 0.000 2.819 51 W HA 0.680 5.344 4.660 0.006 0.000 0.337 51 W C -0.845 175.728 176.519 0.091 0.000 1.077 51 W CA -0.737 56.641 57.345 0.056 0.000 1.226 51 W CB 1.182 30.646 29.460 0.007 0.000 1.419 51 W HN -0.425 nan 8.180 nan 0.000 0.502 52 V N 3.331 123.441 119.914 0.327 0.000 2.604 52 V HA 0.554 4.678 4.120 0.007 0.000 0.305 52 V C -0.873 175.368 176.094 0.245 0.000 1.043 52 V CA -1.194 61.253 62.300 0.244 0.000 0.888 52 V CB 1.885 33.812 31.823 0.173 0.000 0.995 52 V HN 0.340 nan 8.190 nan 0.000 0.429 53 V N 4.450 124.482 119.914 0.197 0.000 2.483 53 V HA 0.867 4.991 4.120 0.007 0.000 0.295 53 V C -0.049 176.126 176.094 0.135 0.000 1.035 53 V CA 0.519 62.926 62.300 0.178 0.000 0.896 53 V CB 1.936 33.847 31.823 0.146 0.000 0.986 53 V HN 1.106 nan 8.190 nan 0.000 0.447 54 T N 4.222 118.848 114.554 0.120 0.000 2.645 54 T HA 0.733 5.087 4.350 0.007 0.000 0.300 54 T C -0.747 173.968 174.700 0.025 0.000 1.210 54 T CA 0.106 62.242 62.100 0.060 0.000 1.034 54 T CB 1.512 70.399 68.868 0.032 0.000 1.537 54 T HN 1.282 nan 8.240 nan 0.000 0.492 55 A N 0.538 123.324 122.820 -0.056 0.000 2.327 55 A HA 0.720 5.045 4.320 0.007 0.000 0.283 55 A C 1.476 178.928 177.584 -0.220 0.000 1.127 55 A CA 0.287 52.248 52.037 -0.126 0.000 0.810 55 A CB 0.262 19.121 19.000 -0.235 0.000 1.066 55 A HN 1.199 nan 8.150 nan 0.000 0.492 56 A N 1.197 123.862 122.820 -0.259 0.000 1.933 56 A HA -0.144 4.181 4.320 0.007 0.000 0.218 56 A C 1.755 179.052 177.584 -0.479 0.000 1.175 56 A CA 1.706 53.467 52.037 -0.460 0.000 0.628 56 A CB -0.963 17.498 19.000 -0.898 0.000 0.814 56 A HN 1.087 nan 8.150 nan 0.000 0.444 57 H N -1.908 116.977 119.070 -0.309 0.000 2.561 57 H HA -0.028 4.533 4.556 0.007 0.000 0.278 57 H C 1.564 176.891 175.328 -0.003 0.000 1.014 57 H CA 1.172 57.167 56.048 -0.089 0.000 1.211 57 H CB -0.749 29.062 29.762 0.082 0.000 1.365 57 H HN 0.405 nan 8.280 nan 0.000 0.594 58 c N 1.076 119.453 118.600 -0.370 0.000 2.456 58 c HA 0.148 4.723 4.570 0.007 0.000 0.279 58 c C 1.936 176.042 174.090 0.027 0.000 1.427 58 c CA 0.817 57.086 56.329 -0.100 0.000 1.778 58 c CB -1.198 41.288 42.510 -0.040 0.000 1.842 58 c HN 0.907 nan 8.230 nan 0.000 0.531 59 G N 1.344 110.123 108.800 -0.035 0.000 2.366 59 G HA2 -0.215 3.749 3.960 0.007 0.000 0.299 59 G HA3 -0.215 3.749 3.960 0.007 0.000 0.299 59 G C 0.036 174.924 174.900 -0.019 0.000 1.020 59 G CA 0.344 45.423 45.100 -0.034 0.000 1.026 59 G HN 0.429 nan 8.290 nan 0.000 0.512 60 V N 0.749 120.698 119.914 0.058 0.000 2.740 60 V HA 0.562 4.686 4.120 0.007 0.000 0.303 60 V C 1.203 177.325 176.094 0.047 0.000 1.054 60 V CA 0.726 63.097 62.300 0.118 0.000 1.106 60 V CB 1.128 33.047 31.823 0.160 0.000 0.957 60 V HN 0.957 nan 8.190 nan 0.000 0.486 61 T N -0.384 114.195 114.554 0.042 0.000 2.888 61 T HA 0.323 4.677 4.350 0.007 0.000 0.288 61 T C 1.015 175.727 174.700 0.019 0.000 1.063 61 T CA 0.103 62.208 62.100 0.008 0.000 1.010 61 T CB 1.593 70.452 68.868 -0.016 0.000 1.214 61 T HN 0.747 nan 8.240 nan 0.000 0.533 62 T N -1.390 113.162 114.554 -0.004 0.000 3.072 62 T HA 0.024 4.379 4.350 0.007 0.000 0.266 62 T C 1.573 176.276 174.700 0.005 0.000 1.127 62 T CA 0.738 62.834 62.100 -0.006 0.000 1.107 62 T CB -0.568 68.285 68.868 -0.025 0.000 0.910 62 T HN 0.461 nan 8.240 nan 0.000 0.513 63 S N 1.224 116.929 115.700 0.009 0.000 2.605 63 S HA 0.164 4.638 4.470 0.007 0.000 0.217 63 S C 0.111 174.735 174.600 0.040 0.000 0.958 63 S CA -0.324 57.885 58.200 0.014 0.000 0.919 63 S CB -0.044 63.157 63.200 0.001 0.000 0.780 63 S HN 0.536 nan 8.310 nan 0.000 0.507 64 D N 0.727 121.167 120.400 0.067 0.000 2.385 64 D HA 0.527 5.171 4.640 0.007 0.000 0.254 64 D C -0.343 176.011 176.300 0.090 0.000 1.053 64 D CA -0.278 53.799 54.000 0.128 0.000 0.992 64 D CB 1.799 42.741 40.800 0.236 0.000 1.145 64 D HN -0.111 nan 8.370 nan 0.000 0.523 65 V N 0.655 120.621 119.914 0.087 0.000 2.823 65 V HA 0.355 4.480 4.120 0.007 0.000 0.312 65 V C -0.155 175.945 176.094 0.010 0.000 1.072 65 V CA -0.883 61.441 62.300 0.040 0.000 0.937 65 V CB 2.271 34.112 31.823 0.030 0.000 1.013 65 V HN 0.242 nan 8.190 nan 0.000 0.430 66 V N 4.142 124.062 119.914 0.010 0.000 2.370 66 V HA 0.445 4.569 4.120 0.007 0.000 0.279 66 V C -0.245 175.857 176.094 0.013 0.000 1.029 66 V CA -0.458 61.846 62.300 0.007 0.000 0.870 66 V CB 1.674 33.517 31.823 0.032 0.000 0.984 66 V HN 0.602 nan 8.190 nan 0.000 0.451 67 V N 4.714 124.629 119.914 0.002 0.000 2.384 67 V HA 0.795 4.919 4.120 0.007 0.000 0.287 67 V C 0.388 176.511 176.094 0.048 0.000 1.020 67 V CA -0.375 61.928 62.300 0.006 0.000 0.850 67 V CB 1.440 33.234 31.823 -0.049 0.000 0.987 67 V HN 0.980 nan 8.190 nan 0.000 0.436 68 A N 3.268 126.128 122.820 0.067 0.000 2.330 68 A HA 0.821 5.145 4.320 0.007 0.000 0.329 68 A C 1.085 178.720 177.584 0.086 0.000 1.135 68 A CA 0.011 52.105 52.037 0.096 0.000 0.817 68 A CB 1.204 20.271 19.000 0.112 0.000 1.269 68 A HN 2.030 nan 8.150 nan 0.000 0.469 69 G N -0.257 108.598 108.800 0.091 0.000 2.155 69 G HA2 -0.217 3.747 3.960 0.007 0.000 0.257 69 G HA3 -0.217 3.747 3.960 0.007 0.000 0.257 69 G C 0.121 175.091 174.900 0.117 0.000 0.983 69 G CA 0.728 45.874 45.100 0.076 0.000 0.676 69 G HN 1.053 nan 8.290 nan 0.000 0.528 70 E N -1.192 119.114 120.200 0.175 0.000 2.277 70 E HA 0.686 5.040 4.350 0.007 0.000 0.274 70 E C 0.594 177.470 176.600 0.459 0.000 1.022 70 E CA -0.892 55.637 56.400 0.215 0.000 0.853 70 E CB 0.518 30.250 29.700 0.052 0.000 1.086 70 E HN 0.220 nan 8.360 nan 0.000 0.397 71 F N 2.217 122.307 119.950 0.234 0.000 2.347 71 F HA 0.256 4.788 4.527 0.008 0.000 0.266 71 F C -0.197 175.801 175.800 0.330 0.000 0.884 71 F CA -0.089 58.076 58.000 0.276 0.000 1.123 71 F CB 0.589 39.650 39.000 0.103 0.000 1.098 71 F HN 0.405 nan 8.300 nan 0.000 0.803 72 D N 1.466 121.847 120.400 -0.031 0.000 2.427 72 D HA 0.182 4.826 4.640 0.007 0.000 0.226 72 D C 0.342 176.564 176.300 -0.130 0.000 1.076 72 D CA 0.004 53.892 54.000 -0.186 0.000 0.849 72 D CB 1.499 42.239 40.800 -0.101 0.000 1.052 72 D HN 0.415 nan 8.370 nan 0.000 0.515 73 Q N 1.858 121.520 119.800 -0.230 0.000 2.488 73 Q HA 0.016 4.360 4.340 0.007 0.000 0.211 73 Q C 1.480 177.372 176.000 -0.181 0.000 0.967 73 Q CA 0.572 56.191 55.803 -0.308 0.000 0.926 73 Q CB 0.454 28.871 28.738 -0.536 0.000 0.992 73 Q HN 0.524 nan 8.270 nan 0.000 0.506 74 G N 0.230 108.956 108.800 -0.123 0.000 2.939 74 G HA2 -0.018 3.946 3.960 0.007 0.000 0.210 74 G HA3 -0.018 3.946 3.960 0.007 0.000 0.210 74 G C 0.421 175.291 174.900 -0.050 0.000 1.160 74 G CA -0.168 44.886 45.100 -0.077 0.000 0.770 74 G HN 0.152 nan 8.290 nan 0.000 0.543 75 S N 0.114 115.787 115.700 -0.045 0.000 2.617 75 S HA 0.421 4.895 4.470 0.007 0.000 0.269 75 S C 1.144 175.733 174.600 -0.018 0.000 1.292 75 S CA 0.306 58.496 58.200 -0.016 0.000 1.010 75 S CB 1.174 64.380 63.200 0.011 0.000 0.944 75 S HN 0.367 nan 8.310 nan 0.000 0.536 76 S N 0.851 116.547 115.700 -0.006 0.000 2.952 76 S HA 0.235 4.709 4.470 0.007 0.000 0.251 76 S C 0.261 174.862 174.600 0.002 0.000 1.021 76 S CA 0.065 58.261 58.200 -0.007 0.000 1.067 76 S CB -0.081 63.114 63.200 -0.007 0.000 1.002 76 S HN 0.817 nan 8.310 nan 0.000 0.574 77 S N -0.412 115.294 115.700 0.009 0.000 3.009 77 S HA 0.338 4.812 4.470 0.007 0.000 0.254 77 S C -0.236 174.377 174.600 0.021 0.000 1.004 77 S CA -0.530 57.678 58.200 0.014 0.000 1.119 77 S CB -0.016 63.193 63.200 0.015 0.000 1.075 77 S HN 0.438 nan 8.310 nan 0.000 0.618 78 E N 1.675 121.891 120.200 0.026 0.000 2.319 78 E HA 0.294 4.648 4.350 0.007 0.000 0.268 78 E C -0.475 176.142 176.600 0.028 0.000 1.050 78 E CA -0.674 55.748 56.400 0.038 0.000 0.878 78 E CB 0.565 30.300 29.700 0.058 0.000 1.066 78 E HN -0.023 nan 8.360 nan 0.000 0.406 79 K N 3.201 123.619 120.400 0.030 0.000 2.187 79 K HA 0.203 4.528 4.320 0.007 0.000 0.242 79 K C -0.065 176.554 176.600 0.031 0.000 1.179 79 K CA -0.023 56.279 56.287 0.025 0.000 1.097 79 K CB -0.971 31.541 32.500 0.021 0.000 1.634 79 K HN 0.450 nan 8.250 nan 0.000 0.335 80 I N -1.692 118.895 120.570 0.028 0.000 2.924 80 I HA 0.371 4.545 4.170 0.007 0.000 0.316 80 I C -0.389 175.746 176.117 0.031 0.000 1.014 80 I CA -0.973 60.346 61.300 0.031 0.000 1.106 80 I CB 1.303 39.314 38.000 0.017 0.000 1.311 80 I HN 0.118 nan 8.210 nan 0.000 0.502 81 Q N 2.366 122.188 119.800 0.037 0.000 2.309 81 Q HA 0.415 4.759 4.340 0.007 0.000 0.270 81 Q C -1.472 174.547 176.000 0.031 0.000 1.023 81 Q CA -0.729 55.097 55.803 0.039 0.000 0.758 81 Q CB 2.456 31.230 28.738 0.059 0.000 1.247 81 Q HN 0.498 nan 8.270 nan 0.000 0.455 82 K N 3.581 123.993 120.400 0.020 0.000 2.268 82 K HA 0.388 4.713 4.320 0.007 0.000 0.276 82 K C -0.742 175.869 176.600 0.017 0.000 1.080 82 K CA -0.204 56.092 56.287 0.014 0.000 0.910 82 K CB 0.727 33.231 32.500 0.007 0.000 1.163 82 K HN 0.388 nan 8.250 nan 0.000 0.465 83 L N 3.276 124.511 121.223 0.020 0.000 2.295 83 L HA 0.371 4.715 4.340 0.007 0.000 0.285 83 L C 0.380 177.255 176.870 0.009 0.000 1.035 83 L CA -0.973 53.877 54.840 0.016 0.000 0.806 83 L CB 0.993 43.068 42.059 0.026 0.000 1.214 83 L HN 0.286 nan 8.230 nan 0.000 0.426 84 K N 3.246 123.646 120.400 -0.001 0.000 2.185 84 K HA 0.489 4.813 4.320 0.007 0.000 0.271 84 K C -0.432 176.157 176.600 -0.017 0.000 1.013 84 K CA -0.395 55.889 56.287 -0.005 0.000 0.943 84 K CB 1.751 34.246 32.500 -0.008 0.000 0.998 84 K HN 0.490 nan 8.250 nan 0.000 0.468 85 I N 2.370 122.932 120.570 -0.013 0.000 2.315 85 I HA 0.060 4.234 4.170 0.007 0.000 0.291 85 I C 1.238 177.330 176.117 -0.043 0.000 1.006 85 I CA -0.186 61.099 61.300 -0.027 0.000 1.265 85 I CB 1.598 39.597 38.000 -0.001 0.000 1.387 85 I HN 0.676 nan 8.210 nan 0.000 0.475 86 A N 6.242 129.020 122.820 -0.071 0.000 1.903 86 A HA 0.071 4.395 4.320 0.007 0.000 0.213 86 A C 0.935 178.473 177.584 -0.076 0.000 1.185 86 A CA 1.082 53.076 52.037 -0.071 0.000 0.628 86 A CB 0.217 19.163 19.000 -0.090 0.000 0.830 86 A HN 0.727 nan 8.150 nan 0.000 0.446 87 K N -1.186 119.162 120.400 -0.086 0.000 2.557 87 K HA 0.505 4.829 4.320 0.007 0.000 0.261 87 K C -2.089 174.423 176.600 -0.148 0.000 0.932 87 K CA -0.537 55.655 56.287 -0.157 0.000 0.829 87 K CB 2.135 34.503 32.500 -0.220 0.000 1.358 87 K HN -0.046 nan 8.250 nan 0.000 0.430 88 V N 4.114 123.889 119.914 -0.231 0.000 2.398 88 V HA 0.495 4.619 4.120 0.007 0.000 0.286 88 V C -1.003 174.966 176.094 -0.207 0.000 1.026 88 V CA -0.517 61.734 62.300 -0.081 0.000 0.868 88 V CB 0.889 32.698 31.823 -0.023 0.000 0.982 88 V HN 0.548 nan 8.190 nan 0.000 0.443 89 F N 3.853 123.927 119.950 0.206 0.000 2.359 89 F HA 0.463 4.994 4.527 0.007 0.000 0.369 89 F C 0.347 176.377 175.800 0.383 0.000 1.084 89 F CA -0.617 57.556 58.000 0.288 0.000 1.096 89 F CB 1.162 40.346 39.000 0.307 0.000 1.335 89 F HN 0.318 nan 8.300 nan 0.000 0.457 90 K N 2.690 123.310 120.400 0.367 0.000 2.234 90 K HA 0.141 4.465 4.320 0.007 0.000 0.282 90 K C 0.266 176.986 176.600 0.200 0.000 1.039 90 K CA -0.601 55.813 56.287 0.211 0.000 0.928 90 K CB 0.609 33.151 32.500 0.070 0.000 1.039 90 K HN 0.476 nan 8.250 nan 0.000 0.470 91 N N 2.390 121.000 118.700 -0.151 0.000 2.440 91 N HA -0.090 4.654 4.740 0.007 0.000 0.265 91 N C 0.738 176.160 175.510 -0.148 0.000 1.239 91 N CA 0.409 53.127 53.050 -0.553 0.000 0.909 91 N CB 0.894 38.774 38.487 -1.011 0.000 1.066 91 N HN 0.734 nan 8.380 nan 0.000 0.474 92 S N 3.988 119.671 115.700 -0.028 0.000 2.420 92 S HA -0.145 4.330 4.470 0.007 0.000 0.237 92 S C 1.274 175.880 174.600 0.010 0.000 1.023 92 S CA 1.025 59.254 58.200 0.048 0.000 0.991 92 S CB -0.035 63.226 63.200 0.101 0.000 0.792 92 S HN 0.641 nan 8.310 nan 0.000 0.488 93 K N 0.138 120.502 120.400 -0.060 0.000 2.487 93 K HA 0.121 4.445 4.320 0.007 0.000 0.192 93 K C -0.040 176.548 176.600 -0.019 0.000 1.027 93 K CA -0.261 55.999 56.287 -0.045 0.000 1.054 93 K CB -0.112 32.345 32.500 -0.072 0.000 0.824 93 K HN 0.545 nan 8.250 nan 0.000 0.510 94 Y N 2.424 122.656 120.300 -0.114 0.000 2.717 94 Y HA -0.065 4.488 4.550 0.006 0.000 0.330 94 Y C -0.064 175.807 175.900 -0.049 0.000 1.217 94 Y CA -0.284 57.768 58.100 -0.080 0.000 1.506 94 Y CB 0.160 38.579 38.460 -0.069 0.000 1.268 94 Y HN -0.056 nan 8.280 nan 0.000 0.561 95 N N 3.587 121.847 118.700 -0.733 0.000 2.476 95 N HA 0.070 4.814 4.740 0.007 0.000 0.257 95 N C 0.215 175.161 175.510 -0.939 0.000 0.970 95 N CA 0.229 52.909 53.050 -0.618 0.000 0.938 95 N CB 1.351 39.642 38.487 -0.328 0.000 1.144 95 N HN 0.759 nan 8.380 nan 0.000 0.500 96 S N 3.112 118.381 115.700 -0.719 0.000 2.515 96 S HA 0.007 4.481 4.470 0.007 0.000 0.231 96 S C 1.615 176.052 174.600 -0.272 0.000 0.987 96 S CA 0.347 58.282 58.200 -0.443 0.000 0.936 96 S CB -0.064 63.063 63.200 -0.121 0.000 0.766 96 S HN 0.606 nan 8.310 nan 0.000 0.528 97 L N 1.260 122.321 121.223 -0.270 0.000 2.357 97 L HA 0.102 4.446 4.340 0.007 0.000 0.211 97 L C 2.680 179.396 176.870 -0.256 0.000 1.075 97 L CA 1.283 55.995 54.840 -0.214 0.000 0.830 97 L CB -0.411 41.551 42.059 -0.161 0.000 0.996 97 L HN 0.541 nan 8.230 nan 0.000 0.467 98 T N -4.051 110.336 114.554 -0.279 0.000 3.014 98 T HA 0.169 4.523 4.350 0.007 0.000 0.250 98 T C 1.067 175.569 174.700 -0.330 0.000 1.060 98 T CA -0.233 61.698 62.100 -0.282 0.000 1.040 98 T CB 0.523 69.280 68.868 -0.186 0.000 0.971 98 T HN 0.064 nan 8.240 nan 0.000 0.497 99 I N 0.851 121.231 120.570 -0.318 0.000 5.880 99 I HA -0.169 4.005 4.170 0.007 0.000 0.126 99 I C -0.127 175.997 176.117 0.011 0.000 1.818 99 I CA 0.043 61.242 61.300 -0.168 0.000 2.039 99 I CB -3.160 34.684 38.000 -0.261 0.000 3.404 99 I HN 0.413 nan 8.210 nan 0.000 0.170 100 N N 2.742 121.395 118.700 -0.079 0.000 2.508 100 N HA 0.359 5.103 4.740 0.007 0.000 0.285 100 N C 0.715 176.268 175.510 0.071 0.000 1.144 100 N CA 0.155 53.219 53.050 0.024 0.000 0.978 100 N CB 0.587 39.062 38.487 -0.021 0.000 1.180 100 N HN 0.211 nan 8.380 nan 0.000 0.484 101 N N 0.848 119.604 118.700 0.093 0.000 2.758 101 N HA -0.212 4.533 4.740 0.007 0.000 0.248 101 N C -1.298 174.311 175.510 0.165 0.000 1.076 101 N CA 0.440 53.529 53.050 0.066 0.000 0.696 101 N CB -1.077 37.408 38.487 -0.005 0.000 0.979 101 N HN 0.630 nan 8.380 nan 0.000 0.550 102 D N 1.277 121.809 120.400 0.220 0.000 2.545 102 D HA 0.353 4.997 4.640 0.007 0.000 0.227 102 D C 0.123 176.450 176.300 0.044 0.000 1.150 102 D CA 0.219 54.352 54.000 0.220 0.000 1.046 102 D CB -0.263 40.724 40.800 0.312 0.000 1.098 102 D HN 0.498 nan 8.370 nan 0.000 0.502 103 I N 0.713 121.240 120.570 -0.071 0.000 2.752 103 I HA 0.350 4.524 4.170 0.007 0.000 0.295 103 I C -1.295 174.787 176.117 -0.058 0.000 1.219 103 I CA -0.314 60.957 61.300 -0.048 0.000 1.030 103 I CB 2.218 40.212 38.000 -0.011 0.000 1.259 103 I HN -0.082 nan 8.210 nan 0.000 0.423 104 T N 6.937 121.554 114.554 0.104 0.000 2.933 104 T HA 0.543 4.897 4.350 0.007 0.000 0.305 104 T C -0.977 173.943 174.700 0.366 0.000 1.092 104 T CA -0.456 61.788 62.100 0.240 0.000 1.008 104 T CB 1.818 70.750 68.868 0.107 0.000 1.102 104 T HN 0.340 nan 8.240 nan 0.000 0.469 105 L N 3.069 124.606 121.223 0.524 0.000 2.325 105 L HA 0.639 4.983 4.340 0.007 0.000 0.278 105 L C -0.815 176.365 176.870 0.515 0.000 1.023 105 L CA -0.942 54.191 54.840 0.489 0.000 0.811 105 L CB 1.279 43.582 42.059 0.407 0.000 1.249 105 L HN 0.368 nan 8.230 nan 0.000 0.431 106 L N 3.752 125.220 121.223 0.409 0.000 2.325 106 L HA 0.469 4.813 4.340 0.007 0.000 0.281 106 L C -0.269 176.614 176.870 0.021 0.000 1.004 106 L CA -0.540 54.440 54.840 0.232 0.000 0.823 106 L CB 1.746 43.891 42.059 0.142 0.000 1.236 106 L HN 0.512 nan 8.230 nan 0.000 0.415 107 K N 4.651 124.927 120.400 -0.207 0.000 2.253 107 K HA 0.501 4.825 4.320 0.007 0.000 0.277 107 K C -0.775 175.598 176.600 -0.378 0.000 1.053 107 K CA -0.578 55.249 56.287 -0.767 0.000 0.892 107 K CB 0.867 32.865 32.500 -0.836 0.000 1.102 107 K HN 0.545 nan 8.250 nan 0.000 0.469 108 L N 3.633 124.644 121.223 -0.354 0.000 2.380 108 L HA 0.076 4.421 4.340 0.007 0.000 0.273 108 L C 1.599 178.372 176.870 -0.161 0.000 1.138 108 L CA -0.327 54.406 54.840 -0.178 0.000 0.832 108 L CB 1.429 43.423 42.059 -0.109 0.000 1.124 108 L HN 0.808 nan 8.230 nan 0.000 0.454 109 S N -0.075 115.565 115.700 -0.099 0.000 2.461 109 S HA -0.020 4.454 4.470 0.007 0.000 0.228 109 S C 0.756 175.320 174.600 -0.060 0.000 1.005 109 S CA 0.181 58.335 58.200 -0.076 0.000 0.942 109 S CB -0.095 63.075 63.200 -0.051 0.000 0.776 109 S HN 0.689 nan 8.310 nan 0.000 0.514 110 T N 2.427 116.950 114.554 -0.052 0.000 2.840 110 T HA 0.722 5.076 4.350 0.007 0.000 0.287 110 T C -0.180 174.498 174.700 -0.038 0.000 0.991 110 T CA -0.457 61.621 62.100 -0.036 0.000 0.964 110 T CB 1.528 70.385 68.868 -0.018 0.000 0.954 110 T HN 0.463 nan 8.240 nan 0.000 0.438 111 A N 2.763 125.557 122.820 -0.044 0.000 2.498 111 A HA 0.635 4.960 4.320 0.007 0.000 0.239 111 A C 0.806 178.377 177.584 -0.022 0.000 1.068 111 A CA -0.417 51.589 52.037 -0.052 0.000 0.766 111 A CB -0.109 18.847 19.000 -0.073 0.000 1.003 111 A HN 1.068 nan 8.150 nan 0.000 0.497 112 A N 2.095 124.915 122.820 0.000 0.000 2.371 112 A HA 0.540 4.864 4.320 0.007 0.000 0.257 112 A C 0.552 178.174 177.584 0.063 0.000 1.089 112 A CA -0.185 51.904 52.037 0.086 0.000 0.794 112 A CB 0.102 19.240 19.000 0.231 0.000 1.029 112 A HN 0.958 nan 8.150 nan 0.000 0.488 113 S N 2.176 117.953 115.700 0.129 0.000 2.404 113 S HA 0.438 4.912 4.470 0.007 0.000 0.309 113 S C -0.431 174.347 174.600 0.297 0.000 1.076 113 S CA -0.331 57.946 58.200 0.128 0.000 1.095 113 S CB -0.332 62.920 63.200 0.087 0.000 0.972 113 S HN 0.417 nan 8.310 nan 0.000 0.484 114 F N 3.121 123.098 119.950 0.045 0.000 2.496 114 F HA 0.409 4.940 4.527 0.007 0.000 0.344 114 F C 1.457 177.280 175.800 0.038 0.000 1.155 114 F CA -0.634 57.397 58.000 0.051 0.000 1.302 114 F CB 0.429 39.466 39.000 0.061 0.000 1.159 114 F HN 0.668 nan 8.300 nan 0.000 0.595 115 S N 1.171 116.964 115.700 0.156 0.000 2.930 115 S HA 0.202 4.676 4.470 0.007 0.000 0.306 115 S C 0.481 175.084 174.600 0.006 0.000 1.238 115 S CA -0.609 57.637 58.200 0.075 0.000 1.000 115 S CB 1.387 64.622 63.200 0.058 0.000 1.342 115 S HN 0.518 nan 8.310 nan 0.000 0.575 116 Q N 0.465 120.258 119.800 -0.011 0.000 2.167 116 Q HA -0.036 4.309 4.340 0.007 0.000 0.202 116 Q C 1.474 177.422 176.000 -0.087 0.000 0.970 116 Q CA 1.967 57.743 55.803 -0.046 0.000 0.855 116 Q CB -0.312 28.399 28.738 -0.045 0.000 0.911 116 Q HN 0.896 nan 8.270 nan 0.000 0.438 117 T N -3.641 110.868 114.554 -0.076 0.000 3.054 117 T HA 0.316 4.671 4.350 0.007 0.000 0.255 117 T C -0.079 174.561 174.700 -0.100 0.000 1.035 117 T CA -0.379 61.660 62.100 -0.101 0.000 0.941 117 T CB 0.813 69.640 68.868 -0.068 0.000 1.026 117 T HN -0.052 nan 8.240 nan 0.000 0.533 118 V N 2.457 122.308 119.914 -0.106 0.000 2.488 118 V HA 0.734 4.858 4.120 0.007 0.000 0.293 118 V C -0.528 175.288 176.094 -0.464 0.000 1.027 118 V CA -0.497 61.713 62.300 -0.150 0.000 0.862 118 V CB 1.297 33.125 31.823 0.009 0.000 1.008 118 V HN 0.693 nan 8.190 nan 0.000 0.428 119 S N 3.222 118.550 115.700 -0.620 0.000 2.672 119 S HA 0.951 5.426 4.470 0.007 0.000 0.271 119 S C -0.558 173.753 174.600 -0.482 0.000 1.171 119 S CA -0.334 57.214 58.200 -1.086 0.000 0.817 119 S CB 1.888 64.833 63.200 -0.425 0.000 1.150 119 S HN 1.359 nan 8.310 nan 0.000 0.478 120 A N 0.155 122.847 122.820 -0.212 0.000 2.294 120 A HA 0.852 5.176 4.320 0.007 0.000 0.330 120 A C -0.153 177.500 177.584 0.115 0.000 1.133 120 A CA -0.781 51.341 52.037 0.143 0.000 0.836 120 A CB 1.191 20.354 19.000 0.273 0.000 1.190 120 A HN 1.439 nan 8.150 nan 0.000 0.492 121 V N 0.728 120.562 119.914 -0.134 0.000 2.863 121 V HA 0.428 4.552 4.120 0.007 0.000 0.307 121 V C 0.168 176.093 176.094 -0.280 0.000 1.061 121 V CA -0.609 61.301 62.300 -0.649 0.000 1.024 121 V CB 1.103 32.214 31.823 -1.188 0.000 1.049 121 V HN 1.039 nan 8.190 nan 0.000 0.471 122 c N 5.283 123.734 118.600 -0.248 0.000 2.443 122 c HA 0.532 5.106 4.570 0.007 0.000 0.369 122 c C 0.164 174.197 174.090 -0.096 0.000 1.241 122 c CA -0.730 55.536 56.329 -0.106 0.000 2.413 122 c CB 0.205 42.682 42.510 -0.054 0.000 2.451 122 c HN 0.761 nan 8.230 nan 0.000 0.595 123 L N 3.716 124.912 121.223 -0.045 0.000 2.331 123 L HA 0.509 4.853 4.340 0.007 0.000 0.275 123 L C -1.775 175.104 176.870 0.016 0.000 1.022 123 L CA -1.196 53.629 54.840 -0.025 0.000 0.812 123 L CB 1.668 43.713 42.059 -0.024 0.000 1.257 123 L HN 0.535 nan 8.230 nan 0.000 0.435 124 P HA 0.230 nan 4.420 nan 0.000 0.280 124 P C -0.874 176.471 177.300 0.074 0.000 1.272 124 P CA -0.488 62.684 63.100 0.119 0.000 0.819 124 P CB 1.467 33.315 31.700 0.246 0.000 1.122 125 S N -0.881 114.856 115.700 0.062 0.000 2.669 125 S HA 0.447 4.921 4.470 0.007 0.000 0.270 125 S C 1.317 175.944 174.600 0.044 0.000 1.225 125 S CA -0.089 58.130 58.200 0.031 0.000 0.991 125 S CB 0.596 63.800 63.200 0.006 0.000 0.987 125 S HN 0.543 nan 8.310 nan 0.000 0.552 126 A N 0.902 123.741 122.820 0.032 0.000 2.119 126 A HA 0.061 4.386 4.320 0.007 0.000 0.217 126 A C 2.170 179.771 177.584 0.029 0.000 1.153 126 A CA 1.330 53.391 52.037 0.040 0.000 0.692 126 A CB -1.105 17.915 19.000 0.034 0.000 0.799 126 A HN 1.246 nan 8.150 nan 0.000 0.458 127 S N -0.809 114.896 115.700 0.008 0.000 2.517 127 S HA 0.071 4.545 4.470 0.007 0.000 0.214 127 S C 0.135 174.709 174.600 -0.043 0.000 0.991 127 S CA -0.315 57.878 58.200 -0.011 0.000 0.906 127 S CB -0.181 63.007 63.200 -0.020 0.000 0.789 127 S HN 0.374 nan 8.310 nan 0.000 0.513 128 D N 2.825 123.194 120.400 -0.052 0.000 2.449 128 D HA 0.151 4.795 4.640 0.007 0.000 0.236 128 D C -0.652 175.517 176.300 -0.218 0.000 1.149 128 D CA 0.920 54.818 54.000 -0.170 0.000 0.878 128 D CB 0.537 41.241 40.800 -0.160 0.000 1.198 128 D HN 0.429 nan 8.370 nan 0.000 0.446 129 D N 1.251 121.396 120.400 -0.425 0.000 2.780 129 D HA 0.246 4.890 4.640 0.007 0.000 0.242 129 D C -1.386 174.566 176.300 -0.581 0.000 1.135 129 D CA -0.527 53.285 54.000 -0.312 0.000 0.859 129 D CB 0.851 41.558 40.800 -0.154 0.000 1.530 129 D HN 0.074 nan 8.370 nan 0.000 0.493 130 F N 1.869 121.810 119.950 -0.014 0.000 2.430 130 F HA 0.465 4.996 4.527 0.007 0.000 0.362 130 F C 0.931 176.722 175.800 -0.015 0.000 1.103 130 F CA -0.752 57.236 58.000 -0.019 0.000 1.045 130 F CB 1.643 40.628 39.000 -0.025 0.000 1.276 130 F HN 0.328 nan 8.300 nan 0.000 0.444 131 A N 2.215 125.083 122.820 0.080 0.000 2.520 131 A HA 0.539 4.863 4.320 0.007 0.000 0.235 131 A C 0.560 178.183 177.584 0.065 0.000 1.065 131 A CA -0.050 52.020 52.037 0.053 0.000 0.764 131 A CB -0.041 18.971 19.000 0.020 0.000 1.002 131 A HN 0.928 nan 8.150 nan 0.000 0.502 132 A N 0.839 123.689 122.820 0.049 0.000 2.498 132 A HA 0.495 4.820 4.320 0.007 0.000 0.239 132 A C 1.678 179.284 177.584 0.037 0.000 1.068 132 A CA 0.843 52.906 52.037 0.044 0.000 0.766 132 A CB -0.552 18.473 19.000 0.042 0.000 1.003 132 A HN 2.771 nan 8.150 nan 0.000 0.497 133 G N 1.172 109.991 108.800 0.033 0.000 2.268 133 G HA2 -0.222 3.743 3.960 0.007 0.000 0.240 133 G HA3 -0.222 3.743 3.960 0.007 0.000 0.240 133 G C 0.563 175.481 174.900 0.030 0.000 1.010 133 G CA 0.435 45.553 45.100 0.029 0.000 0.618 133 G HN 1.283 nan 8.290 nan 0.000 0.516 134 T N 2.609 117.186 114.554 0.038 0.000 2.934 134 T HA 0.428 4.782 4.350 0.007 0.000 0.306 134 T C 0.555 175.276 174.700 0.035 0.000 1.042 134 T CA 1.090 63.218 62.100 0.046 0.000 1.145 134 T CB 1.024 69.939 68.868 0.078 0.000 0.982 134 T HN 0.271 nan 8.240 nan 0.000 0.544 135 T N 4.118 118.697 114.554 0.041 0.000 2.729 135 T HA 0.386 4.740 4.350 0.007 0.000 0.296 135 T C 0.278 175.020 174.700 0.070 0.000 0.928 135 T CA -0.549 61.579 62.100 0.046 0.000 1.045 135 T CB -0.146 68.755 68.868 0.056 0.000 0.902 135 T HN 0.697 nan 8.240 nan 0.000 0.500 136 c N 2.845 121.471 118.600 0.043 0.000 3.017 136 c HA 0.884 5.458 4.570 0.007 0.000 0.380 136 c C -0.037 174.076 174.090 0.039 0.000 1.583 136 c CA -0.665 55.706 56.329 0.069 0.000 1.616 136 c CB 1.598 44.087 42.510 -0.036 0.000 2.145 136 c HN 0.593 nan 8.230 nan 0.000 0.466 137 V N 0.237 120.146 119.914 -0.007 0.000 2.876 137 V HA 0.738 4.862 4.120 0.007 0.000 0.312 137 V C -0.305 175.616 176.094 -0.289 0.000 1.085 137 V CA -0.158 62.047 62.300 -0.159 0.000 0.945 137 V CB 2.013 33.675 31.823 -0.267 0.000 1.017 137 V HN 0.967 nan 8.190 nan 0.000 0.428 138 T N 2.132 116.509 114.554 -0.295 0.000 2.907 138 T HA 0.821 5.175 4.350 0.007 0.000 0.292 138 T C -0.585 173.895 174.700 -0.366 0.000 1.043 138 T CA -0.008 61.929 62.100 -0.271 0.000 1.003 138 T CB 1.678 70.489 68.868 -0.095 0.000 1.084 138 T HN 1.087 nan 8.240 nan 0.000 0.483 139 T N 0.080 114.405 114.554 -0.382 0.000 2.896 139 T HA 0.916 5.270 4.350 0.007 0.000 0.297 139 T C -0.070 174.434 174.700 -0.327 0.000 1.108 139 T CA -0.337 61.488 62.100 -0.458 0.000 1.004 139 T CB 1.627 70.033 68.868 -0.770 0.000 1.159 139 T HN 1.230 nan 8.240 nan 0.000 0.499 140 G N -0.492 108.073 108.800 -0.392 0.000 2.321 140 G HA2 0.362 4.326 3.960 0.007 0.000 0.298 140 G HA3 0.362 4.326 3.960 0.007 0.000 0.298 140 G C -1.341 173.347 174.900 -0.353 0.000 1.385 140 G CA -0.844 44.065 45.100 -0.317 0.000 0.856 140 G HN 0.687 nan 8.290 nan 0.000 0.584 141 W N 1.304 122.521 121.300 -0.139 0.000 3.194 141 W HA 0.397 5.061 4.660 0.006 0.000 0.408 141 W C 1.107 177.550 176.519 -0.126 0.000 1.072 141 W CA -0.142 57.072 57.345 -0.219 0.000 1.953 141 W CB 0.793 29.963 29.460 -0.483 0.000 1.091 141 W HN 0.814 nan 8.180 nan 0.000 0.699 142 G N 0.825 109.697 108.800 0.120 0.000 2.667 142 G HA2 0.310 4.274 3.960 0.007 0.000 0.250 142 G HA3 0.310 4.274 3.960 0.007 0.000 0.250 142 G C 0.024 174.978 174.900 0.090 0.000 1.212 142 G CA -0.678 44.495 45.100 0.120 0.000 0.874 142 G HN -0.010 nan 8.290 nan 0.000 0.561 143 L N -0.101 121.187 121.223 0.108 0.000 2.543 143 L HA 0.036 4.381 4.340 0.007 0.000 0.285 143 L C 2.049 178.966 176.870 0.079 0.000 1.236 143 L CA 0.527 55.429 54.840 0.103 0.000 0.871 143 L CB 0.559 42.708 42.059 0.150 0.000 1.121 143 L HN 0.811 nan 8.230 nan 0.000 0.501 144 T N -0.720 113.872 114.554 0.064 0.000 3.044 144 T HA 0.210 4.564 4.350 0.007 0.000 0.250 144 T C 0.687 175.424 174.700 0.062 0.000 1.081 144 T CA -0.109 62.019 62.100 0.047 0.000 1.040 144 T CB 0.249 69.134 68.868 0.028 0.000 0.962 144 T HN 0.573 nan 8.240 nan 0.000 0.506 145 R N -0.248 120.302 120.500 0.084 0.000 2.535 145 R HA 0.487 4.832 4.340 0.007 0.000 0.274 145 R C -1.868 174.521 176.300 0.149 0.000 1.090 145 R CA -0.808 55.352 56.100 0.100 0.000 0.930 145 R CB 1.562 31.900 30.300 0.063 0.000 1.223 145 R HN 0.184 nan 8.270 nan 0.000 0.441 151 T N 2.914 117.493 114.554 0.041 0.000 2.744 151 T HA 0.450 4.804 4.350 0.007 0.000 0.291 151 T C -1.979 172.736 174.700 0.025 0.000 0.957 151 T CA -0.864 61.262 62.100 0.044 0.000 1.002 151 T CB 1.188 70.084 68.868 0.046 0.000 0.919 151 T HN 0.264 nan 8.240 nan 0.000 0.468 152 P HA 0.357 nan 4.420 nan 0.000 0.278 152 P C 0.003 177.320 177.300 0.029 0.000 1.238 152 P CA -0.345 62.769 63.100 0.023 0.000 0.794 152 P CB 1.346 33.058 31.700 0.020 0.000 0.955 153 D N 1.002 121.392 120.400 -0.018 0.000 2.137 153 D HA 0.004 4.648 4.640 0.007 0.000 0.202 153 D C 0.640 176.913 176.300 -0.046 0.000 0.970 153 D CA 1.158 55.121 54.000 -0.062 0.000 0.837 153 D CB 0.260 41.010 40.800 -0.083 0.000 0.981 153 D HN 0.369 nan 8.370 nan 0.000 0.475 154 R N 0.220 120.647 120.500 -0.122 0.000 2.540 154 R HA 0.373 4.717 4.340 0.007 0.000 0.287 154 R C -0.545 175.579 176.300 -0.293 0.000 0.980 154 R CA -1.142 54.731 56.100 -0.380 0.000 0.966 154 R CB 1.506 31.422 30.300 -0.641 0.000 1.106 154 R HN -0.016 nan 8.270 nan 0.000 0.480 155 L N 2.682 123.608 121.223 -0.496 0.000 2.601 155 L HA -0.073 4.271 4.340 0.007 0.000 0.277 155 L C -0.348 176.321 176.870 -0.335 0.000 1.219 155 L CA 1.087 55.477 54.840 -0.750 0.000 0.915 155 L CB 0.284 41.988 42.059 -0.592 0.000 1.160 155 L HN 0.438 nan 8.230 nan 0.000 0.494 156 Q N 4.570 124.150 119.800 -0.367 0.000 2.248 156 Q HA 0.499 4.843 4.340 0.007 0.000 0.263 156 Q C -0.941 174.934 176.000 -0.208 0.000 1.007 156 Q CA -0.540 55.149 55.803 -0.190 0.000 0.877 156 Q CB 1.951 30.602 28.738 -0.146 0.000 1.315 156 Q HN 0.775 nan 8.270 nan 0.000 0.454 157 Q N -1.058 118.668 119.800 -0.124 0.000 2.501 157 Q HA 0.900 5.244 4.340 0.007 0.000 0.288 157 Q C -1.754 174.189 176.000 -0.094 0.000 1.051 157 Q CA -1.235 54.472 55.803 -0.160 0.000 0.788 157 Q CB 2.239 30.948 28.738 -0.048 0.000 1.469 157 Q HN 0.543 nan 8.270 nan 0.000 0.416 158 A N 0.962 123.713 122.820 -0.115 0.000 2.532 158 A HA 0.615 4.939 4.320 0.007 0.000 0.296 158 A C -1.190 176.362 177.584 -0.053 0.000 1.058 158 A CA -0.671 51.331 52.037 -0.058 0.000 0.729 158 A CB 2.121 21.092 19.000 -0.049 0.000 1.285 158 A HN 0.557 nan 8.150 nan 0.000 0.396 159 S N 1.204 116.900 115.700 -0.007 0.000 2.562 159 S HA 0.772 5.247 4.470 0.007 0.000 0.275 159 S C -0.203 174.396 174.600 -0.001 0.000 1.281 159 S CA -0.305 57.903 58.200 0.013 0.000 1.045 159 S CB 0.428 63.658 63.200 0.051 0.000 0.962 159 S HN 1.242 nan 8.310 nan 0.000 0.503 160 L N 0.689 121.906 121.223 -0.010 0.000 2.582 160 L HA 0.775 5.120 4.340 0.007 0.000 0.257 160 L C -3.186 173.670 176.870 -0.023 0.000 0.974 160 L CA -2.312 52.517 54.840 -0.019 0.000 0.851 160 L CB 2.390 44.430 42.059 -0.032 0.000 1.424 160 L HN 0.333 nan 8.230 nan 0.000 0.412 161 P HA 0.394 nan 4.420 nan 0.000 0.286 161 P C -0.978 176.306 177.300 -0.026 0.000 1.261 161 P CA -0.471 62.624 63.100 -0.010 0.000 0.821 161 P CB 1.920 33.625 31.700 0.007 0.000 1.013 162 L N 2.365 123.575 121.223 -0.021 0.000 2.371 162 L HA 0.313 4.658 4.340 0.007 0.000 0.272 162 L C 0.433 177.309 176.870 0.010 0.000 1.124 162 L CA -0.663 54.162 54.840 -0.026 0.000 0.816 162 L CB 0.194 42.246 42.059 -0.012 0.000 1.129 162 L HN 0.252 nan 8.230 nan 0.000 0.448 163 L N 1.201 122.435 121.223 0.019 0.000 2.303 163 L HA 0.465 4.809 4.340 0.007 0.000 0.266 163 L C 0.251 177.155 176.870 0.057 0.000 1.011 163 L CA -0.207 54.661 54.840 0.047 0.000 0.818 163 L CB 1.957 44.053 42.059 0.063 0.000 1.326 163 L HN 0.649 nan 8.230 nan 0.000 0.435 164 S N -0.572 115.168 115.700 0.066 0.000 2.617 164 S HA 0.256 4.730 4.470 0.007 0.000 0.269 164 S C 0.637 175.285 174.600 0.080 0.000 1.292 164 S CA -0.551 57.689 58.200 0.065 0.000 1.010 164 S CB 0.664 63.898 63.200 0.057 0.000 0.944 164 S HN 0.557 nan 8.310 nan 0.000 0.536 165 N N 1.291 120.038 118.700 0.077 0.000 2.289 165 N HA -0.044 4.700 4.740 0.007 0.000 0.184 165 N C 1.583 177.152 175.510 0.098 0.000 1.016 165 N CA 1.499 54.604 53.050 0.091 0.000 0.872 165 N CB -0.780 37.756 38.487 0.082 0.000 0.973 165 N HN 0.750 nan 8.380 nan 0.000 0.433 166 T N 0.732 115.333 114.554 0.078 0.000 2.708 166 T HA -0.053 4.301 4.350 0.007 0.000 0.266 166 T C 1.564 176.311 174.700 0.078 0.000 1.037 166 T CA 0.932 63.074 62.100 0.069 0.000 1.146 166 T CB -0.196 68.702 68.868 0.049 0.000 0.865 166 T HN 0.285 nan 8.240 nan 0.000 0.435 167 N N 0.538 119.291 118.700 0.088 0.000 2.188 167 N HA -0.071 4.673 4.740 0.007 0.000 0.184 167 N C 2.129 177.755 175.510 0.193 0.000 1.018 167 N CA 0.689 53.804 53.050 0.108 0.000 0.858 167 N CB -0.646 37.910 38.487 0.115 0.000 0.989 167 N HN 0.349 nan 8.380 nan 0.000 0.426 168 c N 1.713 120.440 118.600 0.213 0.000 2.422 168 c HA 0.008 4.583 4.570 0.007 0.000 0.279 168 c C 2.399 176.684 174.090 0.326 0.000 1.305 168 c CA 0.602 57.113 56.329 0.304 0.000 1.757 168 c CB -0.758 41.885 42.510 0.223 0.000 1.962 168 c HN 0.369 nan 8.230 nan 0.000 0.499 169 K N 0.318 120.846 120.400 0.213 0.000 2.209 169 K HA -0.138 4.186 4.320 0.007 0.000 0.204 169 K C 2.020 178.684 176.600 0.106 0.000 1.048 169 K CA 1.241 57.636 56.287 0.180 0.000 0.940 169 K CB -0.109 32.464 32.500 0.121 0.000 0.729 169 K HN 0.577 nan 8.250 nan 0.000 0.451 170 K N -0.407 120.008 120.400 0.025 0.000 2.211 170 K HA -0.169 4.155 4.320 0.007 0.000 0.204 170 K C 1.615 178.051 176.600 -0.273 0.000 1.047 170 K CA 1.486 57.676 56.287 -0.162 0.000 0.935 170 K CB -0.042 32.272 32.500 -0.310 0.000 0.728 170 K HN 0.236 nan 8.250 nan 0.000 0.452 171 Y N -2.152 118.073 120.300 -0.125 0.000 2.396 171 Y HA -0.018 4.536 4.550 0.006 0.000 0.292 171 Y C 1.317 176.941 175.900 -0.459 0.000 1.128 171 Y CA 0.416 58.292 58.100 -0.374 0.000 1.194 171 Y CB 0.135 38.268 38.460 -0.545 0.000 1.124 171 Y HN 0.064 nan 8.280 nan 0.000 0.543 172 W N -0.107 121.337 121.300 0.239 0.000 3.008 172 W HA 0.452 5.113 4.660 0.003 0.000 0.355 172 W C 1.398 178.015 176.519 0.164 0.000 1.095 172 W CA 0.356 57.831 57.345 0.216 0.000 1.738 172 W CB 0.163 29.793 29.460 0.283 0.000 1.091 172 W HN 0.195 nan 8.180 nan 0.000 0.574 173 G N 1.623 110.592 108.800 0.283 0.000 2.596 173 G HA2 -0.477 3.488 3.960 0.007 0.000 0.295 173 G HA3 -0.477 3.488 3.960 0.007 0.000 0.295 173 G C 1.045 176.063 174.900 0.196 0.000 1.240 173 G CA 1.586 46.799 45.100 0.189 0.000 0.985 173 G HN 0.324 nan 8.290 nan 0.000 0.555 174 T N -1.058 113.582 114.554 0.143 0.000 3.155 174 T HA 0.154 4.508 4.350 0.007 0.000 0.264 174 T C 1.784 176.558 174.700 0.123 0.000 1.160 174 T CA 1.730 63.897 62.100 0.113 0.000 1.075 174 T CB -0.079 68.831 68.868 0.069 0.000 0.921 174 T HN 0.672 nan 8.240 nan 0.000 0.533 175 K N 0.450 120.961 120.400 0.184 0.000 2.288 175 K HA 0.124 4.448 4.320 0.007 0.000 0.201 175 K C 0.314 177.063 176.600 0.250 0.000 1.048 175 K CA 0.323 56.708 56.287 0.163 0.000 0.956 175 K CB 0.031 32.647 32.500 0.194 0.000 0.746 175 K HN 0.388 nan 8.250 nan 0.000 0.461 176 I N 3.024 123.754 120.570 0.268 0.000 2.363 176 I HA 0.052 4.227 4.170 0.007 0.000 0.292 176 I C 0.318 176.525 176.117 0.149 0.000 1.075 176 I CA 0.083 61.519 61.300 0.226 0.000 1.333 176 I CB 0.270 38.397 38.000 0.211 0.000 1.415 176 I HN -0.046 nan 8.210 nan 0.000 0.502 177 K N 4.656 125.135 120.400 0.133 0.000 2.245 177 K HA 0.296 4.620 4.320 0.007 0.000 0.234 177 K C 0.546 177.195 176.600 0.081 0.000 1.021 177 K CA -0.779 55.562 56.287 0.090 0.000 0.898 177 K CB 1.155 33.697 32.500 0.072 0.000 1.163 177 K HN 0.282 nan 8.250 nan 0.000 0.459 178 D N 0.853 121.291 120.400 0.063 0.000 2.218 178 D HA -0.104 4.540 4.640 0.007 0.000 0.204 178 D C 1.014 177.351 176.300 0.061 0.000 0.976 178 D CA 1.100 55.135 54.000 0.058 0.000 0.853 178 D CB 0.050 40.879 40.800 0.047 0.000 0.939 178 D HN 0.574 nan 8.370 nan 0.000 0.481 179 A N -0.280 122.577 122.820 0.061 0.000 2.327 179 A HA 0.223 4.547 4.320 0.007 0.000 0.228 179 A C 0.655 178.286 177.584 0.077 0.000 1.275 179 A CA 0.037 52.112 52.037 0.063 0.000 0.875 179 A CB -0.355 18.675 19.000 0.051 0.000 0.925 179 A HN 0.092 nan 8.150 nan 0.000 0.493 180 M N -0.752 118.896 119.600 0.080 0.000 2.644 180 M HA 0.642 5.127 4.480 0.007 0.000 0.304 180 M C -0.844 175.493 176.300 0.061 0.000 1.215 180 M CA -0.467 54.879 55.300 0.075 0.000 0.871 180 M CB 2.498 35.148 32.600 0.084 0.000 1.740 180 M HN 0.207 nan 8.290 nan 0.000 0.464 181 I N 0.421 121.025 120.570 0.056 0.000 2.722 181 I HA 0.559 4.733 4.170 0.007 0.000 0.295 181 I C -1.548 174.613 176.117 0.074 0.000 1.161 181 I CA -0.437 60.894 61.300 0.052 0.000 1.032 181 I CB 1.540 39.557 38.000 0.028 0.000 1.244 181 I HN 0.787 nan 8.210 nan 0.000 0.421 182 c N 5.651 124.284 118.600 0.054 0.000 2.399 182 c HA 1.016 5.590 4.570 0.007 0.000 0.348 182 c C 0.153 174.268 174.090 0.041 0.000 1.183 182 c CA -0.299 56.075 56.329 0.075 0.000 2.023 182 c CB 0.838 43.378 42.510 0.049 0.000 2.361 182 c HN 0.865 nan 8.230 nan 0.000 0.521 183 A N 1.092 123.961 122.820 0.081 0.000 2.589 183 A HA 0.930 5.254 4.320 0.007 0.000 0.296 183 A C -0.148 177.457 177.584 0.036 0.000 1.062 183 A CA 0.450 52.482 52.037 -0.007 0.000 0.686 183 A CB 0.944 19.823 19.000 -0.202 0.000 1.282 183 A HN 2.553 nan 8.150 nan 0.000 0.404 184 G N 0.029 108.823 108.800 -0.011 0.000 2.408 184 G HA2 0.520 4.484 3.960 0.007 0.000 0.204 184 G HA3 0.520 4.484 3.960 0.007 0.000 0.204 184 G C 0.781 175.646 174.900 -0.059 0.000 1.186 184 G CA 1.485 46.574 45.100 -0.019 0.000 1.139 184 G HN 2.663 nan 8.290 nan 0.000 0.563 185 A N -2.007 120.759 122.820 -0.089 0.000 2.860 185 A HA 0.127 4.452 4.320 0.007 0.000 0.267 185 A C 1.531 179.086 177.584 -0.047 0.000 1.421 185 A CA 2.633 54.593 52.037 -0.128 0.000 0.831 185 A CB -2.167 16.668 19.000 -0.276 0.000 1.041 185 A HN 2.630 nan 8.150 nan 0.000 0.623 186 S N -2.510 113.175 115.700 -0.025 0.000 2.754 186 S HA 0.526 5.000 4.470 0.007 0.000 0.247 186 S C 1.635 176.235 174.600 0.001 0.000 1.031 186 S CA 1.039 59.237 58.200 -0.004 0.000 1.014 186 S CB 0.357 63.557 63.200 -0.000 0.000 0.918 186 S HN 2.452 nan 8.310 nan 0.000 0.519 187 G N 0.456 109.255 108.800 -0.002 0.000 2.211 187 G HA2 -0.188 3.777 3.960 0.007 0.000 0.201 187 G HA3 -0.188 3.777 3.960 0.007 0.000 0.201 187 G C 0.039 174.942 174.900 0.004 0.000 0.997 187 G CA 0.022 45.124 45.100 0.004 0.000 0.652 187 G HN 1.583 nan 8.290 nan 0.000 0.500 188 V N -2.403 117.511 119.914 -0.000 0.000 3.126 188 V HA 0.990 5.115 4.120 0.007 0.000 0.314 188 V C -0.188 175.907 176.094 0.000 0.000 1.138 188 V CA -0.147 62.154 62.300 0.001 0.000 1.034 188 V CB 1.863 33.685 31.823 -0.001 0.000 1.075 188 V HN 1.549 nan 8.190 nan 0.000 0.442 189 S N 0.375 116.077 115.700 0.003 0.000 2.548 189 S HA 0.564 5.039 4.470 0.007 0.000 0.278 189 S C -0.561 174.040 174.600 0.003 0.000 1.150 189 S CA -0.298 57.903 58.200 0.002 0.000 0.907 189 S CB 1.818 65.014 63.200 -0.006 0.000 1.108 189 S HN 1.237 nan 8.310 nan 0.000 0.459 190 S N 2.030 117.729 115.700 -0.002 0.000 2.593 190 S HA 0.643 5.117 4.470 0.007 0.000 0.269 190 S C -0.104 174.489 174.600 -0.012 0.000 1.334 190 S CA -0.293 57.901 58.200 -0.010 0.000 1.015 190 S CB 0.909 64.079 63.200 -0.051 0.000 0.912 190 S HN 0.856 nan 8.310 nan 0.000 0.541 191 c N 1.869 120.479 118.600 0.015 0.000 3.336 191 c HA 0.483 5.057 4.570 0.007 0.000 0.339 191 c C -0.507 173.632 174.090 0.082 0.000 1.468 191 c CA -0.960 55.393 56.329 0.040 0.000 1.287 191 c CB 0.928 43.477 42.510 0.065 0.000 1.682 191 c HN 0.911 nan 8.230 nan 0.000 0.451 192 M N 2.160 121.832 119.600 0.120 0.000 2.323 192 M HA 0.203 4.687 4.480 0.007 0.000 0.386 192 M C 1.311 177.711 176.300 0.166 0.000 1.525 192 M CA 2.299 57.693 55.300 0.156 0.000 0.914 192 M CB -0.197 32.523 32.600 0.200 0.000 2.042 192 M HN 1.168 nan 8.290 nan 0.000 0.483 193 G N 2.561 111.467 108.800 0.176 0.000 2.195 193 G HA2 -0.188 3.776 3.960 0.007 0.000 0.224 193 G HA3 -0.188 3.776 3.960 0.007 0.000 0.224 193 G C 0.351 175.393 174.900 0.236 0.000 0.990 193 G CA 0.056 45.284 45.100 0.214 0.000 0.639 193 G HN 0.702 nan 8.290 nan 0.000 0.514 194 D N 0.776 121.268 120.400 0.154 0.000 2.346 194 D HA 0.195 4.840 4.640 0.007 0.000 0.206 194 D C 1.416 177.774 176.300 0.096 0.000 1.001 194 D CA 0.633 54.702 54.000 0.116 0.000 0.871 194 D CB 0.137 40.970 40.800 0.056 0.000 0.943 194 D HN 0.317 nan 8.370 nan 0.000 0.518 195 S N -0.508 115.260 115.700 0.112 0.000 2.599 195 S HA 0.232 4.706 4.470 0.007 0.000 0.303 195 S C 1.546 176.171 174.600 0.042 0.000 1.267 195 S CA 1.020 59.296 58.200 0.126 0.000 1.055 195 S CB 0.681 64.043 63.200 0.270 0.000 0.790 195 S HN 0.496 nan 8.310 nan 0.000 0.500 196 G N 2.326 111.144 108.800 0.030 0.000 2.267 196 G HA2 -0.215 3.749 3.960 0.007 0.000 0.257 196 G HA3 -0.215 3.749 3.960 0.007 0.000 0.257 196 G C 0.486 175.415 174.900 0.047 0.000 0.998 196 G CA 0.151 45.252 45.100 0.002 0.000 0.620 196 G HN 1.143 nan 8.290 nan 0.000 0.529 197 G N 0.833 109.672 108.800 0.064 0.000 2.653 197 G HA2 0.577 4.541 3.960 0.007 0.000 0.265 197 G HA3 0.577 4.541 3.960 0.007 0.000 0.265 197 G C -1.820 173.123 174.900 0.072 0.000 1.237 197 G CA -0.086 45.055 45.100 0.069 0.000 0.946 197 G HN 0.421 nan 8.290 nan 0.000 0.522 198 P HA 0.379 nan 4.420 nan 0.000 0.282 198 P C -1.229 176.041 177.300 -0.049 0.000 1.259 198 P CA -0.607 62.505 63.100 0.020 0.000 0.826 198 P CB 2.074 33.814 31.700 0.067 0.000 1.064 199 L N 3.780 124.943 121.223 -0.101 0.000 2.372 199 L HA 0.455 4.799 4.340 0.007 0.000 0.273 199 L C -0.896 175.852 176.870 -0.203 0.000 0.989 199 L CA -0.824 53.875 54.840 -0.235 0.000 0.841 199 L CB 1.224 43.004 42.059 -0.465 0.000 1.225 199 L HN 0.236 nan 8.230 nan 0.000 0.414 200 V N 1.526 121.354 119.914 -0.144 0.000 2.769 200 V HA 0.841 4.965 4.120 0.007 0.000 0.312 200 V C -0.435 175.762 176.094 0.171 0.000 1.061 200 V CA -0.628 61.670 62.300 -0.005 0.000 0.931 200 V CB 1.399 33.298 31.823 0.127 0.000 1.010 200 V HN 0.838 nan 8.190 nan 0.000 0.433 201 c N 2.731 121.410 118.600 0.132 0.000 2.626 201 c HA 0.607 5.181 4.570 0.007 0.000 0.310 201 c C -0.053 174.048 174.090 0.018 0.000 1.191 201 c CA -0.896 55.503 56.329 0.117 0.000 1.517 201 c CB 1.511 43.984 42.510 -0.062 0.000 2.102 201 c HN 1.051 nan 8.230 nan 0.000 0.479 202 K N 2.193 122.414 120.400 -0.298 0.000 2.316 202 K HA 0.275 4.599 4.320 0.007 0.000 0.289 202 K C -0.344 176.125 176.600 -0.218 0.000 1.070 202 K CA 0.126 56.060 56.287 -0.587 0.000 0.928 202 K CB 0.365 32.260 32.500 -1.009 0.000 1.039 202 K HN 0.662 nan 8.250 nan 0.000 0.480 203 K N 4.407 124.732 120.400 -0.126 0.000 2.535 203 K HA 0.140 4.464 4.320 0.007 0.000 0.253 203 K C -0.890 175.670 176.600 -0.067 0.000 0.953 203 K CA -0.396 55.875 56.287 -0.026 0.000 0.863 203 K CB 0.588 33.154 32.500 0.110 0.000 1.111 203 K HN 0.674 nan 8.250 nan 0.000 0.431 204 N N 3.062 121.716 118.700 -0.077 0.000 2.780 204 N HA -0.166 4.578 4.740 0.007 0.000 0.248 204 N C 0.419 175.876 175.510 -0.087 0.000 1.102 204 N CA 1.281 54.290 53.050 -0.068 0.000 0.697 204 N CB -1.170 37.290 38.487 -0.046 0.000 1.028 204 N HN 1.117 nan 8.380 nan 0.000 0.554 205 G N -1.796 106.922 108.800 -0.137 0.000 2.189 205 G HA2 -0.151 3.813 3.960 0.007 0.000 0.267 205 G HA3 -0.151 3.813 3.960 0.007 0.000 0.267 205 G C 0.150 174.936 174.900 -0.191 0.000 0.975 205 G CA 1.059 46.063 45.100 -0.160 0.000 0.644 205 G HN 1.254 nan 8.290 nan 0.000 0.537 206 A N -0.801 121.908 122.820 -0.186 0.000 2.355 206 A HA 0.677 5.001 4.320 0.007 0.000 0.317 206 A C -0.337 177.140 177.584 -0.179 0.000 1.094 206 A CA -0.738 51.225 52.037 -0.122 0.000 0.764 206 A CB 0.828 19.813 19.000 -0.025 0.000 1.230 206 A HN 0.592 nan 8.150 nan 0.000 0.448 207 W N 1.655 122.978 121.300 0.038 0.000 2.304 207 W HA 0.455 5.120 4.660 0.007 0.000 0.313 207 W C 0.150 176.561 176.519 -0.180 0.000 1.323 207 W CA 0.590 57.931 57.345 -0.007 0.000 1.223 207 W CB 1.227 30.770 29.460 0.140 0.000 1.237 207 W HN 0.572 nan 8.180 nan 0.000 0.535 208 T N 4.395 118.981 114.554 0.053 0.000 2.841 208 T HA 0.305 4.659 4.350 0.007 0.000 0.283 208 T C -0.973 173.636 174.700 -0.153 0.000 1.000 208 T CA -0.847 61.213 62.100 -0.067 0.000 0.977 208 T CB 1.297 70.175 68.868 0.016 0.000 0.979 208 T HN 0.185 nan 8.240 nan 0.000 0.446 209 L N 4.609 125.717 121.223 -0.191 0.000 2.407 209 L HA 0.294 4.638 4.340 0.007 0.000 0.282 209 L C 0.595 177.336 176.870 -0.215 0.000 1.110 209 L CA 0.491 55.214 54.840 -0.195 0.000 0.863 209 L CB 0.088 42.051 42.059 -0.160 0.000 1.207 209 L HN 0.588 nan 8.230 nan 0.000 0.454 210 V N 4.195 123.922 119.914 -0.313 0.000 3.621 210 V HA 0.462 4.586 4.120 0.007 0.000 0.263 210 V C 0.961 176.933 176.094 -0.203 0.000 1.272 210 V CA 0.579 62.656 62.300 -0.371 0.000 1.080 210 V CB 0.044 31.401 31.823 -0.776 0.000 0.816 210 V HN 0.836 nan 8.190 nan 0.000 0.451 211 G N -0.351 108.347 108.800 -0.169 0.000 2.690 211 G HA2 0.725 4.689 3.960 0.007 0.000 0.293 211 G HA3 0.725 4.689 3.960 0.007 0.000 0.293 211 G C -1.604 173.327 174.900 0.053 0.000 1.399 211 G CA -0.518 44.547 45.100 -0.059 0.000 0.890 211 G HN 0.030 nan 8.290 nan 0.000 0.485 212 I N 1.061 121.734 120.570 0.171 0.000 2.436 212 I HA 0.239 4.413 4.170 0.007 0.000 0.289 212 I C 0.098 176.346 176.117 0.218 0.000 1.010 212 I CA -1.059 60.342 61.300 0.168 0.000 1.098 212 I CB 2.281 40.347 38.000 0.109 0.000 1.266 212 I HN 0.144 nan 8.210 nan 0.000 0.434 213 V N 5.371 125.394 119.914 0.182 0.000 2.509 213 V HA -0.057 4.067 4.120 0.007 0.000 0.297 213 V C 0.844 176.928 176.094 -0.017 0.000 1.014 213 V CA 0.848 63.115 62.300 -0.056 0.000 1.127 213 V CB 0.732 32.548 31.823 -0.012 0.000 0.925 213 V HN 0.975 nan 8.190 nan 0.000 0.480 214 S N 4.961 120.565 115.700 -0.160 0.000 3.334 214 S HA 0.360 4.835 4.470 0.007 0.000 0.224 214 S C -0.117 174.499 174.600 0.028 0.000 0.959 214 S CA -0.075 58.170 58.200 0.074 0.000 0.815 214 S CB 0.563 63.818 63.200 0.092 0.000 0.861 214 S HN 0.866 nan 8.310 nan 0.000 0.596 215 W N 0.132 121.249 121.300 -0.306 0.000 3.042 215 W HA 0.682 5.346 4.660 0.007 0.000 0.342 215 W C -0.349 175.947 176.519 -0.373 0.000 1.240 215 W CA -0.564 56.578 57.345 -0.338 0.000 1.166 215 W CB 0.367 29.608 29.460 -0.365 0.000 1.469 215 W HN 0.553 nan 8.180 nan 0.000 0.579 216 G N 0.532 109.307 108.800 -0.041 0.000 2.489 216 G HA2 0.431 4.395 3.960 0.007 0.000 0.305 216 G HA3 0.431 4.395 3.960 0.007 0.000 0.305 216 G C -1.052 173.903 174.900 0.091 0.000 1.311 216 G CA -0.308 44.715 45.100 -0.128 0.000 0.813 216 G HN 0.972 nan 8.290 nan 0.000 0.480 217 S N -0.279 115.578 115.700 0.262 0.000 2.549 217 S HA 0.308 4.782 4.470 0.007 0.000 0.286 217 S C 1.736 176.369 174.600 0.055 0.000 1.314 217 S CA 0.782 59.155 58.200 0.289 0.000 1.062 217 S CB 1.351 64.700 63.200 0.249 0.000 0.865 217 S HN 1.914 nan 8.310 nan 0.000 0.498 218 S N 1.563 117.280 115.700 0.028 0.000 2.442 218 S HA -0.135 4.339 4.470 0.007 0.000 0.236 218 S C 1.542 175.904 174.600 -0.397 0.000 1.007 218 S CA 1.055 59.199 58.200 -0.093 0.000 0.965 218 S CB -1.229 61.964 63.200 -0.011 0.000 0.773 218 S HN 1.086 nan 8.310 nan 0.000 0.504 219 T N -3.006 111.328 114.554 -0.368 0.000 3.069 219 T HA 0.240 4.594 4.350 0.007 0.000 0.252 219 T C 0.771 175.195 174.700 -0.460 0.000 1.053 219 T CA 0.294 62.003 62.100 -0.651 0.000 0.964 219 T CB -1.176 67.558 68.868 -0.223 0.000 1.005 219 T HN 0.545 nan 8.240 nan 0.000 0.532 220 c N 2.189 120.632 118.600 -0.260 0.000 4.454 220 c HA -0.138 4.436 4.570 0.007 0.000 0.298 220 c C 0.949 175.006 174.090 -0.054 0.000 1.384 220 c CA 0.195 56.453 56.329 -0.118 0.000 2.002 220 c CB -3.412 39.040 42.510 -0.096 0.000 1.249 220 c HN 0.925 nan 8.230 nan 0.000 0.783 221 S N 0.954 116.630 115.700 -0.040 0.000 2.546 221 S HA 0.285 4.759 4.470 0.007 0.000 0.290 221 S C 1.442 176.034 174.600 -0.014 0.000 1.290 221 S CA 0.809 59.000 58.200 -0.016 0.000 1.069 221 S CB 0.841 64.035 63.200 -0.011 0.000 0.846 221 S HN 1.062 nan 8.310 nan 0.000 0.495 222 T N 1.112 115.661 114.554 -0.007 0.000 3.148 222 T HA 0.030 4.384 4.350 0.007 0.000 0.253 222 T C 1.368 176.054 174.700 -0.022 0.000 1.134 222 T CA 0.610 62.703 62.100 -0.010 0.000 1.051 222 T CB -0.401 68.468 68.868 0.001 0.000 0.959 222 T HN 0.692 nan 8.240 nan 0.000 0.525 223 S N -0.125 115.561 115.700 -0.025 0.000 2.540 223 S HA 0.231 4.705 4.470 0.007 0.000 0.218 223 S C 0.427 174.973 174.600 -0.091 0.000 0.977 223 S CA -0.613 57.572 58.200 -0.025 0.000 0.918 223 S CB -0.068 63.139 63.200 0.011 0.000 0.806 223 S HN 0.388 nan 8.310 nan 0.000 0.496 224 T N 5.025 119.498 114.554 -0.135 0.000 2.829 224 T HA 0.551 4.905 4.350 0.007 0.000 0.280 224 T C -2.974 171.586 174.700 -0.235 0.000 0.999 224 T CA -1.584 60.353 62.100 -0.272 0.000 0.983 224 T CB 1.960 70.752 68.868 -0.128 0.000 0.968 224 T HN 0.125 nan 8.240 nan 0.000 0.446 225 P HA 0.317 nan 4.420 nan 0.000 0.275 225 P C 0.037 177.349 177.300 0.020 0.000 1.228 225 P CA -0.255 62.752 63.100 -0.156 0.000 0.786 225 P CB 0.745 32.307 31.700 -0.231 0.000 0.927 226 G N 0.975 109.764 108.800 -0.017 0.000 2.476 226 G HA2 0.495 4.459 3.960 0.007 0.000 0.286 226 G HA3 0.495 4.459 3.960 0.007 0.000 0.286 226 G C -0.856 173.845 174.900 -0.332 0.000 1.177 226 G CA -0.520 44.467 45.100 -0.188 0.000 0.870 226 G HN 0.362 nan 8.290 nan 0.000 0.528 227 V N 0.814 120.247 119.914 -0.801 0.000 2.495 227 V HA 0.511 4.635 4.120 0.007 0.000 0.298 227 V C -1.114 174.490 176.094 -0.817 0.000 1.031 227 V CA -0.650 61.137 62.300 -0.855 0.000 0.871 227 V CB 1.025 31.784 31.823 -1.774 0.000 0.988 227 V HN 0.625 nan 8.190 nan 0.000 0.432 228 Y N 1.421 121.551 120.300 -0.284 0.000 2.536 228 Y HA 0.751 5.306 4.550 0.009 0.000 0.347 228 Y C 0.462 176.322 175.900 -0.067 0.000 1.000 228 Y CA -1.023 56.994 58.100 -0.138 0.000 1.051 228 Y CB 1.769 40.163 38.460 -0.109 0.000 1.259 228 Y HN 0.724 nan 8.280 nan 0.000 0.468 229 A N 2.357 125.260 122.820 0.139 0.000 2.450 229 A HA 0.354 4.678 4.320 0.007 0.000 0.255 229 A C 0.216 177.858 177.584 0.097 0.000 1.096 229 A CA -0.559 51.546 52.037 0.114 0.000 0.778 229 A CB 0.043 19.111 19.000 0.112 0.000 1.031 229 A HN 0.802 nan 8.150 nan 0.000 0.494 230 R N 3.473 124.020 120.500 0.078 0.000 2.272 230 R HA 0.271 4.615 4.340 0.007 0.000 0.334 230 R C 0.423 176.759 176.300 0.059 0.000 1.117 230 R CA -0.334 55.801 56.100 0.060 0.000 0.966 230 R CB 0.179 30.517 30.300 0.065 0.000 1.049 230 R HN 0.562 nan 8.270 nan 0.000 0.477 231 V N 3.283 123.222 119.914 0.042 0.000 2.392 231 V HA -0.292 3.832 4.120 0.007 0.000 0.249 231 V C 2.383 178.521 176.094 0.074 0.000 1.059 231 V CA 2.433 64.764 62.300 0.052 0.000 1.051 231 V CB -0.715 31.117 31.823 0.015 0.000 0.658 231 V HN 0.939 nan 8.190 nan 0.000 0.455 232 T N -0.733 113.875 114.554 0.089 0.000 2.803 232 T HA -0.156 4.198 4.350 0.007 0.000 0.269 232 T C 1.758 176.509 174.700 0.086 0.000 1.052 232 T CA 1.462 63.626 62.100 0.107 0.000 1.136 232 T CB -0.459 68.495 68.868 0.143 0.000 0.864 232 T HN 0.511 nan 8.240 nan 0.000 0.467 233 A N 0.562 123.429 122.820 0.079 0.000 2.206 233 A HA 0.481 4.805 4.320 0.007 0.000 0.211 233 A C 1.991 179.621 177.584 0.077 0.000 1.158 233 A CA 0.403 52.482 52.037 0.070 0.000 0.761 233 A CB -0.422 18.615 19.000 0.062 0.000 0.801 233 A HN 0.582 nan 8.150 nan 0.000 0.473 234 L N -0.754 120.526 121.223 0.095 0.000 2.966 234 L HA 0.076 4.420 4.340 0.007 0.000 0.262 234 L C 1.904 178.892 176.870 0.197 0.000 1.165 234 L CA 0.190 55.112 54.840 0.137 0.000 0.978 234 L CB 0.559 42.686 42.059 0.112 0.000 1.337 234 L HN 0.224 nan 8.230 nan 0.000 0.563 235 V N -2.966 117.026 119.914 0.129 0.000 2.490 235 V HA -0.168 3.956 4.120 0.007 0.000 0.250 235 V C 2.103 178.241 176.094 0.073 0.000 1.061 235 V CA 1.732 64.088 62.300 0.093 0.000 1.064 235 V CB -0.694 31.162 31.823 0.055 0.000 0.670 235 V HN 0.440 nan 8.190 nan 0.000 0.461 236 N N -0.240 118.515 118.700 0.091 0.000 2.166 236 N HA -0.177 4.567 4.740 0.007 0.000 0.186 236 N C 1.379 176.936 175.510 0.079 0.000 1.019 236 N CA 2.009 55.096 53.050 0.063 0.000 0.856 236 N CB -0.537 37.992 38.487 0.070 0.000 0.993 236 N HN 0.855 nan 8.380 nan 0.000 0.426 237 W N 1.724 123.008 121.300 -0.027 0.000 2.388 237 W HA -0.051 4.614 4.660 0.008 0.000 0.294 237 W C 1.809 178.282 176.519 -0.076 0.000 1.212 237 W CA 0.677 58.004 57.345 -0.031 0.000 1.271 237 W CB -0.286 29.175 29.460 0.002 0.000 1.126 237 W HN -0.247 nan 8.180 nan 0.000 0.535 238 V N 1.300 121.174 119.914 -0.068 0.000 2.261 238 V HA -0.340 3.785 4.120 0.007 0.000 0.246 238 V C 2.628 178.445 176.094 -0.462 0.000 1.047 238 V CA 2.171 64.255 62.300 -0.360 0.000 1.015 238 V CB -1.071 30.695 31.823 -0.094 0.000 0.642 238 V HN 0.175 nan 8.190 nan 0.000 0.446 239 Q N -0.122 119.512 119.800 -0.276 0.000 2.061 239 Q HA -0.264 4.080 4.340 0.007 0.000 0.204 239 Q C 2.269 178.080 176.000 -0.315 0.000 0.984 239 Q CA 1.889 57.532 55.803 -0.267 0.000 0.846 239 Q CB -0.501 28.147 28.738 -0.150 0.000 0.902 239 Q HN 0.710 nan 8.270 nan 0.000 0.421 240 Q N -0.380 119.247 119.800 -0.289 0.000 2.084 240 Q HA -0.111 4.233 4.340 0.007 0.000 0.202 240 Q C 2.079 177.845 176.000 -0.391 0.000 0.978 240 Q CA 1.743 57.385 55.803 -0.269 0.000 0.844 240 Q CB -0.107 28.520 28.738 -0.186 0.000 0.898 240 Q HN 0.373 nan 8.270 nan 0.000 0.426 241 T N 1.270 115.442 114.554 -0.637 0.000 2.821 241 T HA -0.075 4.279 4.350 0.007 0.000 0.267 241 T C 1.830 176.068 174.700 -0.771 0.000 1.046 241 T CA 0.789 62.426 62.100 -0.772 0.000 1.139 241 T CB -0.084 68.066 68.868 -1.198 0.000 0.871 241 T HN 0.159 nan 8.240 nan 0.000 0.454 242 L N 0.808 121.543 121.223 -0.814 0.000 2.007 242 L HA 0.043 4.387 4.340 0.007 0.000 0.205 242 L C 3.077 179.694 176.870 -0.422 0.000 1.073 242 L CA 1.192 55.527 54.840 -0.841 0.000 0.744 242 L CB -0.838 40.723 42.059 -0.830 0.000 0.898 242 L HN 0.195 nan 8.230 nan 0.000 0.435 243 A N -0.076 122.554 122.820 -0.317 0.000 2.194 243 A HA -0.110 4.214 4.320 0.007 0.000 0.220 243 A C 2.210 179.715 177.584 -0.132 0.000 1.162 243 A CA 1.743 53.671 52.037 -0.183 0.000 0.674 243 A CB -0.532 18.377 19.000 -0.152 0.000 0.789 243 A HN 0.474 nan 8.150 nan 0.000 0.470 244 A N -1.468 121.256 122.820 -0.160 0.000 2.252 244 A HA 0.260 4.584 4.320 0.007 0.000 0.213 244 A C 0.843 178.406 177.584 -0.035 0.000 1.188 244 A CA -0.058 51.926 52.037 -0.089 0.000 0.863 244 A CB 0.117 19.060 19.000 -0.095 0.000 0.893 244 A HN 0.495 nan 8.150 nan 0.000 0.495 245 N N 0.000 118.676 118.700 -0.040 0.000 1.763 245 N HA 0.000 4.744 4.740 0.007 0.000 0.220 245 N CA 0.000 53.111 53.050 0.102 0.000 0.885 245 N CB 0.000 38.584 38.487 0.161 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667