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 2q9h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFSKMHGLG NDFVVVDGVT QNVFFTPETI RRLANRHCGI GFDQLLIVEA DATA SEQUENCE PYDPELDFHY RIFNADGSEV SQSGNGARCF ARFVTLKGLT NKKDISVSTQ DATA SEQUENCE KGNMVLTVKD DNQIRVNMGE PIWEPAKIPF TANKFEKNYI LRTDIQTVLC DATA SEQUENCE GAVSMGNPHC VVQVDDIQTA NVEQLGPLLE SHERFPERVN AGFMQIINKE DATA SEQUENCE HIKLRVYERG AGETQACGSG ACAAVAVGIM QGLLNNNVQV DLPGGSLMIE DATA SEQUENCE WNGVGHPLYM TGEATHIYDG FITL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.398 176.300 0.164 0.000 1.140 1 M CA 0.000 55.347 55.300 0.079 0.000 0.988 1 M CB 0.000 32.656 32.600 0.094 0.000 1.302 2 Q N 3.451 123.411 119.800 0.267 0.000 2.214 2 Q HA 0.826 5.164 4.340 -0.005 0.000 0.251 2 Q C -1.363 174.833 176.000 0.327 0.000 0.936 2 Q CA -0.427 55.537 55.803 0.269 0.000 0.894 2 Q CB 2.000 30.869 28.738 0.218 0.000 1.252 2 Q HN 0.524 nan 8.270 nan 0.000 0.448 3 F N -2.422 117.622 119.950 0.157 0.000 2.713 3 F HA 0.726 5.251 4.527 -0.004 0.000 0.311 3 F C -1.278 174.594 175.800 0.121 0.000 1.141 3 F CA -0.934 57.133 58.000 0.111 0.000 0.939 3 F CB 1.282 40.290 39.000 0.013 0.000 1.325 3 F HN 0.298 nan 8.300 nan 0.000 0.453 4 S N 0.885 116.720 115.700 0.225 0.000 2.568 4 S HA 0.643 5.111 4.470 -0.005 0.000 0.293 4 S C -1.448 173.129 174.600 -0.039 0.000 1.089 4 S CA -0.817 57.405 58.200 0.036 0.000 0.945 4 S CB 1.891 65.293 63.200 0.337 0.000 1.077 4 S HN 0.707 nan 8.310 nan 0.000 0.485 5 K N 1.978 122.117 120.400 -0.435 0.000 2.206 5 K HA 0.716 5.033 4.320 -0.005 0.000 0.264 5 K C -1.006 175.392 176.600 -0.337 0.000 0.967 5 K CA -0.135 55.908 56.287 -0.407 0.000 0.844 5 K CB 0.644 32.613 32.500 -0.885 0.000 1.099 5 K HN 0.660 nan 8.250 nan 0.000 0.441 6 M N 2.317 121.859 119.600 -0.098 0.000 2.716 6 M HA 0.425 4.903 4.480 -0.005 0.000 0.278 6 M C -1.295 175.102 176.300 0.161 0.000 1.281 6 M CA -1.076 54.198 55.300 -0.044 0.000 0.814 6 M CB 2.389 34.953 32.600 -0.061 0.000 1.719 6 M HN 0.891 nan 8.290 nan 0.000 0.457 7 H N -1.482 117.652 119.070 0.107 0.000 3.046 7 H HA 0.834 5.387 4.556 -0.004 0.000 0.361 7 H C -1.368 174.054 175.328 0.156 0.000 1.235 7 H CA -0.940 55.215 56.048 0.179 0.000 1.146 7 H CB 1.791 31.616 29.762 0.105 0.000 1.859 7 H HN 0.843 nan 8.280 nan 0.000 0.548 8 G N 2.092 111.137 108.800 0.408 0.000 2.668 8 G HA2 0.472 4.429 3.960 -0.005 0.000 0.284 8 G HA3 0.472 4.429 3.960 -0.005 0.000 0.284 8 G C -1.388 173.683 174.900 0.285 0.000 1.456 8 G CA -1.062 44.202 45.100 0.273 0.000 1.214 8 G HN 0.806 nan 8.290 nan 0.000 0.568 9 L N 0.958 122.325 121.223 0.240 0.000 3.543 9 L HA -0.156 4.182 4.340 -0.005 0.000 0.591 9 L C 1.808 178.748 176.870 0.118 0.000 1.028 9 L CA 2.113 57.045 54.840 0.153 0.000 1.086 9 L CB -0.734 41.396 42.059 0.118 0.000 1.124 9 L HN 2.217 nan 8.230 nan 0.000 0.705 10 G N 1.496 110.341 108.800 0.075 0.000 2.353 10 G HA2 -0.367 3.590 3.960 -0.005 0.000 0.258 10 G HA3 -0.367 3.590 3.960 -0.005 0.000 0.258 10 G C 0.540 175.442 174.900 0.004 0.000 1.013 10 G CA 0.615 45.730 45.100 0.025 0.000 0.622 10 G HN 0.683 nan 8.290 nan 0.000 0.535 11 N N 1.544 120.269 118.700 0.041 0.000 2.314 11 N HA 0.475 5.212 4.740 -0.005 0.000 0.304 11 N C -1.642 173.860 175.510 -0.014 0.000 1.073 11 N CA -0.290 52.712 53.050 -0.080 0.000 0.822 11 N CB 1.371 39.713 38.487 -0.243 0.000 1.280 11 N HN 0.418 nan 8.380 nan 0.000 0.489 12 D N 1.793 122.126 120.400 -0.112 0.000 2.391 12 D HA 0.330 4.967 4.640 -0.005 0.000 0.245 12 D C -0.953 175.319 176.300 -0.046 0.000 1.069 12 D CA -0.256 53.781 54.000 0.061 0.000 0.831 12 D CB 0.872 41.724 40.800 0.087 0.000 1.204 12 D HN 0.180 nan 8.370 nan 0.000 0.503 13 F N 0.554 120.517 119.950 0.022 0.000 2.523 13 F HA 0.479 5.003 4.527 -0.004 0.000 0.329 13 F C 0.346 176.038 175.800 -0.180 0.000 1.061 13 F CA -1.290 56.660 58.000 -0.083 0.000 0.967 13 F CB 1.919 40.842 39.000 -0.128 0.000 1.218 13 F HN 0.077 nan 8.300 nan 0.000 0.480 14 V N 2.832 122.628 119.914 -0.197 0.000 2.384 14 V HA 0.532 4.649 4.120 -0.005 0.000 0.287 14 V C -0.741 175.191 176.094 -0.270 0.000 1.020 14 V CA -0.685 61.432 62.300 -0.305 0.000 0.850 14 V CB 1.706 33.074 31.823 -0.760 0.000 0.987 14 V HN 0.528 nan 8.190 nan 0.000 0.436 15 V N 6.255 126.042 119.914 -0.212 0.000 2.459 15 V HA 0.598 4.715 4.120 -0.005 0.000 0.295 15 V C -0.325 175.526 176.094 -0.405 0.000 1.029 15 V CA -0.576 61.460 62.300 -0.439 0.000 0.874 15 V CB 1.965 33.329 31.823 -0.764 0.000 0.985 15 V HN 0.567 nan 8.190 nan 0.000 0.438 16 V N 2.669 122.380 119.914 -0.338 0.000 2.656 16 V HA 0.396 4.514 4.120 -0.005 0.000 0.307 16 V C -0.423 175.662 176.094 -0.015 0.000 1.051 16 V CA -0.686 61.578 62.300 -0.059 0.000 0.893 16 V CB 2.165 34.057 31.823 0.115 0.000 0.999 16 V HN 0.909 nan 8.190 nan 0.000 0.426 17 D N 3.450 123.987 120.400 0.228 0.000 2.383 17 D HA 0.199 4.836 4.640 -0.005 0.000 0.245 17 D C 0.991 177.414 176.300 0.205 0.000 1.263 17 D CA 0.167 54.347 54.000 0.300 0.000 0.936 17 D CB 1.220 42.229 40.800 0.349 0.000 1.053 17 D HN 0.728 nan 8.370 nan 0.000 0.507 18 G N 2.412 111.323 108.800 0.185 0.000 3.371 18 G HA2 0.109 4.066 3.960 -0.005 0.000 0.248 18 G HA3 0.109 4.066 3.960 -0.005 0.000 0.248 18 G C 1.182 176.192 174.900 0.182 0.000 1.161 18 G CA -0.113 45.088 45.100 0.169 0.000 0.796 18 G HN 0.436 nan 8.290 nan 0.000 0.539 19 V N 0.542 120.575 119.914 0.198 0.000 2.490 19 V HA -0.020 4.097 4.120 -0.005 0.000 0.238 19 V C 2.815 178.993 176.094 0.141 0.000 1.056 19 V CA 2.118 64.533 62.300 0.191 0.000 1.075 19 V CB -0.128 31.852 31.823 0.261 0.000 0.746 19 V HN 0.481 nan 8.190 nan 0.000 0.479 20 T N -1.917 112.720 114.554 0.138 0.000 3.144 20 T HA 0.205 4.553 4.350 -0.005 0.000 0.249 20 T C 0.427 175.188 174.700 0.103 0.000 1.089 20 T CA 0.096 62.260 62.100 0.106 0.000 0.989 20 T CB -0.065 68.861 68.868 0.097 0.000 0.992 20 T HN 0.468 nan 8.240 nan 0.000 0.540 21 Q N 0.706 120.574 119.800 0.114 0.000 2.331 21 Q HA 0.382 4.719 4.340 -0.005 0.000 0.272 21 Q C -1.273 174.780 176.000 0.087 0.000 1.062 21 Q CA -0.608 55.256 55.803 0.102 0.000 0.806 21 Q CB 2.031 30.842 28.738 0.120 0.000 1.312 21 Q HN 0.360 nan 8.270 nan 0.000 0.431 22 N N 1.426 120.164 118.700 0.064 0.000 2.437 22 N HA 0.303 5.040 4.740 -0.005 0.000 0.243 22 N C -0.834 174.677 175.510 0.002 0.000 1.041 22 N CA -0.291 52.786 53.050 0.046 0.000 0.940 22 N CB 1.141 39.651 38.487 0.038 0.000 1.133 22 N HN 0.249 nan 8.380 nan 0.000 0.506 23 V N 0.362 120.255 119.914 -0.035 0.000 2.628 23 V HA 0.767 4.884 4.120 -0.005 0.000 0.306 23 V C -0.871 175.046 176.094 -0.295 0.000 1.045 23 V CA -0.807 61.358 62.300 -0.226 0.000 0.905 23 V CB 1.433 33.096 31.823 -0.266 0.000 0.997 23 V HN 0.460 nan 8.190 nan 0.000 0.436 24 F N 4.707 124.196 119.950 -0.769 0.000 2.596 24 F HA 0.865 5.389 4.527 -0.005 0.000 0.311 24 F C -2.057 173.244 175.800 -0.832 0.000 1.116 24 F CA -1.491 56.128 58.000 -0.635 0.000 0.957 24 F CB 2.144 40.981 39.000 -0.272 0.000 1.250 24 F HN 0.532 nan 8.300 nan 0.000 0.444 25 F N 2.788 122.094 119.950 -1.073 0.000 2.562 25 F HA 0.430 4.954 4.527 -0.005 0.000 0.319 25 F C 0.116 175.308 175.800 -1.013 0.000 1.154 25 F CA -1.104 56.401 58.000 -0.825 0.000 0.931 25 F CB 1.798 40.450 39.000 -0.580 0.000 1.198 25 F HN 0.542 nan 8.300 nan 0.000 0.444 26 T N -0.083 114.187 114.554 -0.474 0.000 2.898 26 T HA 0.200 4.547 4.350 -0.005 0.000 0.301 26 T C -2.021 172.580 174.700 -0.164 0.000 1.049 26 T CA -1.474 60.462 62.100 -0.274 0.000 1.095 26 T CB 1.184 70.018 68.868 -0.056 0.000 0.976 26 T HN 0.295 nan 8.240 nan 0.000 0.539 27 P HA -0.110 nan 4.420 nan 0.000 0.218 27 P C 1.413 178.683 177.300 -0.049 0.000 1.146 27 P CA 0.973 64.049 63.100 -0.040 0.000 0.813 27 P CB 0.127 31.835 31.700 0.013 0.000 0.778 28 E N -0.876 119.297 120.200 -0.044 0.000 2.028 28 E HA -0.141 4.207 4.350 -0.005 0.000 0.191 28 E C 1.606 178.168 176.600 -0.064 0.000 0.988 28 E CA 1.635 58.010 56.400 -0.043 0.000 0.799 28 E CB -0.434 29.253 29.700 -0.023 0.000 0.755 28 E HN 0.107 nan 8.360 nan 0.000 0.447 29 T N 1.552 116.067 114.554 -0.066 0.000 2.720 29 T HA -0.163 4.184 4.350 -0.005 0.000 0.268 29 T C 1.901 176.518 174.700 -0.138 0.000 1.037 29 T CA 1.393 63.447 62.100 -0.076 0.000 1.144 29 T CB -0.213 68.639 68.868 -0.027 0.000 0.864 29 T HN 0.200 nan 8.240 nan 0.000 0.444 30 I N 0.609 121.086 120.570 -0.156 0.000 2.179 30 I HA -0.195 3.972 4.170 -0.005 0.000 0.242 30 I C 2.827 178.870 176.117 -0.124 0.000 1.088 30 I CA 1.383 62.587 61.300 -0.161 0.000 1.357 30 I CB -0.386 37.536 38.000 -0.131 0.000 1.051 30 I HN 0.149 nan 8.210 nan 0.000 0.409 31 R N 0.103 120.531 120.500 -0.121 0.000 2.105 31 R HA -0.163 4.174 4.340 -0.005 0.000 0.239 31 R C 2.501 178.691 176.300 -0.183 0.000 1.135 31 R CA 1.027 57.037 56.100 -0.150 0.000 0.967 31 R CB -0.361 29.877 30.300 -0.104 0.000 0.861 31 R HN 0.311 nan 8.270 nan 0.000 0.442 32 R N 1.234 121.647 120.500 -0.145 0.000 2.066 32 R HA -0.078 4.259 4.340 -0.005 0.000 0.232 32 R C 2.205 178.403 176.300 -0.170 0.000 1.131 32 R CA 1.325 57.344 56.100 -0.134 0.000 0.955 32 R CB -0.351 29.892 30.300 -0.094 0.000 0.851 32 R HN 0.238 nan 8.270 nan 0.000 0.432 33 L N 0.150 121.268 121.223 -0.175 0.000 2.141 33 L HA -0.089 4.249 4.340 -0.005 0.000 0.209 33 L C 2.587 179.276 176.870 -0.301 0.000 1.094 33 L CA 1.154 55.903 54.840 -0.151 0.000 0.763 33 L CB -0.490 41.504 42.059 -0.108 0.000 0.908 33 L HN 0.213 nan 8.230 nan 0.000 0.437 34 A N -0.597 121.821 122.820 -0.669 0.000 2.066 34 A HA -0.120 4.197 4.320 -0.005 0.000 0.218 34 A C 1.225 178.383 177.584 -0.709 0.000 1.157 34 A CA 0.264 51.466 52.037 -1.392 0.000 0.670 34 A CB -0.543 17.678 19.000 -1.299 0.000 0.804 34 A HN 0.416 nan 8.150 nan 0.000 0.453 35 N N 0.649 119.091 118.700 -0.430 0.000 2.411 35 N HA -0.024 4.713 4.740 -0.005 0.000 0.265 35 N C 0.683 176.026 175.510 -0.279 0.000 1.266 35 N CA 0.182 53.040 53.050 -0.319 0.000 0.889 35 N CB 0.356 38.713 38.487 -0.216 0.000 1.069 35 N HN 0.388 nan 8.380 nan 0.000 0.476 36 R N 2.362 122.663 120.500 -0.330 0.000 2.236 36 R HA -0.026 4.311 4.340 -0.005 0.000 0.208 36 R C 0.946 177.220 176.300 -0.043 0.000 1.036 36 R CA 0.960 56.932 56.100 -0.213 0.000 1.001 36 R CB 0.097 30.262 30.300 -0.225 0.000 0.896 36 R HN 0.721 nan 8.270 nan 0.000 0.464 37 H N -2.209 116.819 119.070 -0.070 0.000 2.476 37 H HA 0.099 4.653 4.556 -0.005 0.000 0.292 37 H C 1.411 176.712 175.328 -0.045 0.000 1.019 37 H CA 0.357 56.375 56.048 -0.049 0.000 1.330 37 H CB 0.536 30.270 29.762 -0.047 0.000 1.451 37 H HN 0.104 nan 8.280 nan 0.000 0.535 38 C N 0.401 119.728 119.300 0.045 0.000 3.230 38 C HA 0.386 4.843 4.460 -0.005 0.000 0.300 38 C C 1.607 176.582 174.990 -0.025 0.000 1.292 38 C CA 0.030 59.052 59.018 0.007 0.000 1.707 38 C CB -0.022 27.713 27.740 -0.008 0.000 2.181 38 C HN 0.594 nan 8.230 nan 0.000 0.655 39 G N -0.045 108.722 108.800 -0.055 0.000 3.212 39 G HA2 0.529 4.486 3.960 -0.005 0.000 0.188 39 G HA3 0.529 4.486 3.960 -0.005 0.000 0.188 39 G C 0.582 175.461 174.900 -0.035 0.000 1.254 39 G CA -0.303 44.755 45.100 -0.070 0.000 0.957 39 G HN 0.096 nan 8.290 nan 0.000 0.596 40 I N 0.799 121.347 120.570 -0.036 0.000 2.286 40 I HA 0.204 4.371 4.170 -0.005 0.000 0.245 40 I C 1.403 177.568 176.117 0.080 0.000 1.104 40 I CA 1.395 62.727 61.300 0.053 0.000 1.397 40 I CB -0.457 37.541 38.000 -0.004 0.000 1.072 40 I HN 0.771 nan 8.210 nan 0.000 0.417 41 G N 2.199 110.971 108.800 -0.045 0.000 3.409 41 G HA2 -0.096 3.861 3.960 -0.005 0.000 0.686 41 G HA3 -0.096 3.861 3.960 -0.005 0.000 0.686 41 G C -0.710 174.204 174.900 0.024 0.000 1.017 41 G CA -0.328 44.701 45.100 -0.117 0.000 0.854 41 G HN 0.454 nan 8.290 nan 0.000 0.508 42 F N -0.214 119.669 119.950 -0.112 0.000 2.765 42 F HA 0.625 5.149 4.527 -0.004 0.000 0.313 42 F C -0.084 175.615 175.800 -0.168 0.000 1.136 42 F CA -1.018 56.905 58.000 -0.128 0.000 0.952 42 F CB 0.153 39.077 39.000 -0.128 0.000 1.268 42 F HN 0.198 nan 8.300 nan 0.000 0.441 43 D N 0.338 120.766 120.400 0.046 0.000 2.120 43 D HA 0.032 4.669 4.640 -0.005 0.000 0.202 43 D C -0.058 176.272 176.300 0.051 0.000 0.972 43 D CA 1.626 55.578 54.000 -0.079 0.000 0.837 43 D CB 0.267 40.937 40.800 -0.217 0.000 0.989 43 D HN 0.633 nan 8.370 nan 0.000 0.469 44 Q N -0.462 119.372 119.800 0.056 0.000 2.456 44 Q HA 0.505 4.842 4.340 -0.005 0.000 0.284 44 Q C -1.442 174.533 176.000 -0.041 0.000 1.061 44 Q CA -0.896 54.959 55.803 0.086 0.000 0.799 44 Q CB 2.983 31.660 28.738 -0.102 0.000 1.445 44 Q HN -0.035 nan 8.270 nan 0.000 0.411 45 L N 1.871 123.077 121.223 -0.030 0.000 2.322 45 L HA 0.601 4.938 4.340 -0.005 0.000 0.281 45 L C -1.780 175.155 176.870 0.108 0.000 1.014 45 L CA -0.395 54.286 54.840 -0.265 0.000 0.815 45 L CB 1.402 43.246 42.059 -0.359 0.000 1.247 45 L HN 0.644 nan 8.230 nan 0.000 0.421 46 L N 6.331 127.561 121.223 0.013 0.000 2.349 46 L HA 0.613 4.950 4.340 -0.005 0.000 0.278 46 L C -1.217 175.650 176.870 -0.005 0.000 0.996 46 L CA -0.394 54.469 54.840 0.038 0.000 0.825 46 L CB 1.275 43.246 42.059 -0.146 0.000 1.243 46 L HN 0.634 nan 8.230 nan 0.000 0.412 47 I N 5.556 126.220 120.570 0.157 0.000 2.362 47 I HA 0.311 4.478 4.170 -0.005 0.000 0.289 47 I C -0.360 175.856 176.117 0.166 0.000 0.994 47 I CA -0.899 60.498 61.300 0.161 0.000 1.158 47 I CB 1.879 40.058 38.000 0.298 0.000 1.315 47 I HN 0.224 nan 8.210 nan 0.000 0.451 48 V N 6.692 126.675 119.914 0.115 0.000 2.432 48 V HA 0.277 4.394 4.120 -0.005 0.000 0.271 48 V C 0.195 176.455 176.094 0.276 0.000 1.046 48 V CA -0.234 62.193 62.300 0.213 0.000 0.945 48 V CB 0.790 32.710 31.823 0.161 0.000 0.992 48 V HN 0.759 nan 8.190 nan 0.000 0.471 49 E N 2.439 122.851 120.200 0.354 0.000 2.378 49 E HA 0.765 5.112 4.350 -0.005 0.000 0.265 49 E C -0.497 176.326 176.600 0.372 0.000 0.932 49 E CA -1.107 55.507 56.400 0.356 0.000 0.795 49 E CB 1.939 31.872 29.700 0.388 0.000 1.296 49 E HN 0.716 nan 8.360 nan 0.000 0.438 50 A N 1.849 124.793 122.820 0.207 0.000 2.445 50 A HA 0.199 4.517 4.320 -0.005 0.000 0.242 50 A C -1.624 175.954 177.584 -0.010 0.000 1.075 50 A CA -0.795 51.225 52.037 -0.029 0.000 0.777 50 A CB -0.143 18.613 19.000 -0.406 0.000 1.013 50 A HN 0.455 nan 8.150 nan 0.000 0.493 51 P HA -0.011 nan 4.420 nan 0.000 0.230 51 P C -0.457 176.892 177.300 0.082 0.000 1.168 51 P CA 0.400 63.537 63.100 0.061 0.000 0.793 51 P CB -0.111 31.618 31.700 0.049 0.000 0.851 52 Y N 0.190 120.483 120.300 -0.012 0.000 3.078 52 Y HA -0.187 4.360 4.550 -0.004 0.000 0.202 52 Y C -0.044 175.837 175.900 -0.032 0.000 1.322 52 Y CA 1.006 59.090 58.100 -0.027 0.000 1.118 52 Y CB -2.590 35.844 38.460 -0.044 0.000 1.343 52 Y HN 0.147 nan 8.280 nan 0.000 0.499 53 D N -0.334 120.087 120.400 0.035 0.000 2.400 53 D HA 0.149 4.787 4.640 -0.005 0.000 0.197 53 D C -2.039 174.253 176.300 -0.013 0.000 1.295 53 D CA -1.033 52.980 54.000 0.021 0.000 0.878 53 D CB 1.512 42.328 40.800 0.027 0.000 1.659 53 D HN -0.038 nan 8.370 nan 0.000 0.546 54 P HA -0.081 nan 4.420 nan 0.000 0.226 54 P C 0.626 177.911 177.300 -0.024 0.000 1.146 54 P CA 0.742 63.827 63.100 -0.026 0.000 0.773 54 P CB 0.632 32.323 31.700 -0.015 0.000 0.772 55 E N -0.658 119.534 120.200 -0.012 0.000 2.479 55 E HA 0.195 4.542 4.350 -0.005 0.000 0.193 55 E C 0.862 177.460 176.600 -0.003 0.000 1.049 55 E CA 0.074 56.471 56.400 -0.005 0.000 0.870 55 E CB 0.304 30.007 29.700 0.004 0.000 0.944 55 E HN 0.400 nan 8.360 nan 0.000 0.492 56 L N 0.279 121.495 121.223 -0.013 0.000 2.319 56 L HA 0.314 4.652 4.340 -0.005 0.000 0.267 56 L C 0.881 177.710 176.870 -0.068 0.000 1.011 56 L CA -0.717 54.121 54.840 -0.004 0.000 0.818 56 L CB 1.611 43.687 42.059 0.029 0.000 1.316 56 L HN -0.242 nan 8.230 nan 0.000 0.432 57 D N 0.405 120.759 120.400 -0.077 0.000 2.262 57 D HA 0.169 4.807 4.640 -0.005 0.000 0.212 57 D C -0.238 175.672 176.300 -0.649 0.000 0.964 57 D CA 1.439 55.231 54.000 -0.347 0.000 0.875 57 D CB 0.636 41.304 40.800 -0.219 0.000 0.996 57 D HN 0.125 nan 8.370 nan 0.000 0.497 58 F N -1.505 118.555 119.950 0.183 0.000 2.745 58 F HA 0.373 4.897 4.527 -0.005 0.000 0.316 58 F C -0.352 175.550 175.800 0.169 0.000 1.155 58 F CA -1.098 57.036 58.000 0.224 0.000 0.937 58 F CB 1.622 40.881 39.000 0.433 0.000 1.361 58 F HN -0.270 nan 8.300 nan 0.000 0.472 59 H N -0.223 119.034 119.070 0.311 0.000 2.980 59 H HA 0.663 5.216 4.556 -0.004 0.000 0.367 59 H C -1.877 173.534 175.328 0.139 0.000 1.206 59 H CA -1.050 55.057 56.048 0.097 0.000 1.126 59 H CB 2.059 31.885 29.762 0.106 0.000 1.838 59 H HN 0.512 nan 8.280 nan 0.000 0.552 60 Y N 0.512 120.344 120.300 -0.781 0.000 2.521 60 Y HA 0.592 5.140 4.550 -0.004 0.000 0.332 60 Y C -1.659 173.947 175.900 -0.490 0.000 1.121 60 Y CA -1.145 56.684 58.100 -0.452 0.000 1.037 60 Y CB 1.158 39.377 38.460 -0.402 0.000 1.330 60 Y HN 0.652 nan 8.280 nan 0.000 0.452 61 R N 3.688 124.201 120.500 0.022 0.000 2.732 61 R HA 0.791 5.128 4.340 -0.005 0.000 0.278 61 R C -1.262 175.057 176.300 0.031 0.000 0.976 61 R CA -1.072 54.981 56.100 -0.078 0.000 0.963 61 R CB 2.563 32.834 30.300 -0.048 0.000 1.150 61 R HN 0.786 nan 8.270 nan 0.000 0.478 62 I N 2.160 122.624 120.570 -0.178 0.000 2.509 62 I HA 0.412 4.579 4.170 -0.005 0.000 0.293 62 I C -1.089 174.852 176.117 -0.294 0.000 1.020 62 I CA -0.714 60.569 61.300 -0.028 0.000 1.088 62 I CB 1.482 39.539 38.000 0.095 0.000 1.267 62 I HN 0.357 nan 8.210 nan 0.000 0.430 63 F N 3.645 123.639 119.950 0.073 0.000 2.532 63 F HA 0.376 4.900 4.527 -0.005 0.000 0.321 63 F C 0.268 176.108 175.800 0.068 0.000 1.089 63 F CA -0.952 57.084 58.000 0.060 0.000 0.926 63 F CB 1.323 40.355 39.000 0.054 0.000 1.168 63 F HN 0.463 nan 8.300 nan 0.000 0.459 64 N N 0.980 119.801 118.700 0.201 0.000 2.405 64 N HA 0.448 5.185 4.740 -0.005 0.000 0.269 64 N C 0.733 176.319 175.510 0.127 0.000 1.249 64 N CA -0.238 52.885 53.050 0.120 0.000 0.974 64 N CB 0.328 38.839 38.487 0.040 0.000 1.204 64 N HN 0.630 nan 8.380 nan 0.000 0.565 65 A N -0.808 122.028 122.820 0.027 0.000 2.076 65 A HA -0.161 4.156 4.320 -0.005 0.000 0.220 65 A C 1.150 178.692 177.584 -0.070 0.000 1.160 65 A CA 1.349 53.335 52.037 -0.086 0.000 0.653 65 A CB -0.685 18.203 19.000 -0.188 0.000 0.801 65 A HN 0.725 nan 8.150 nan 0.000 0.455 66 D N -1.237 119.150 120.400 -0.021 0.000 2.363 66 D HA 0.167 4.804 4.640 -0.005 0.000 0.220 66 D C 1.431 177.741 176.300 0.016 0.000 0.994 66 D CA 1.148 55.139 54.000 -0.016 0.000 0.890 66 D CB 0.064 40.859 40.800 -0.008 0.000 0.906 66 D HN 0.613 nan 8.370 nan 0.000 0.530 67 G N 0.587 109.424 108.800 0.061 0.000 2.157 67 G HA2 -0.244 3.714 3.960 -0.005 0.000 0.248 67 G HA3 -0.244 3.714 3.960 -0.005 0.000 0.248 67 G C 0.277 175.294 174.900 0.194 0.000 0.979 67 G CA 0.191 45.346 45.100 0.092 0.000 0.650 67 G HN 0.285 nan 8.290 nan 0.000 0.529 68 S N -0.002 115.807 115.700 0.181 0.000 2.541 68 S HA 0.531 4.998 4.470 -0.005 0.000 0.283 68 S C 0.151 174.837 174.600 0.144 0.000 1.196 68 S CA -0.454 57.843 58.200 0.161 0.000 1.062 68 S CB 2.109 65.350 63.200 0.068 0.000 1.009 68 S HN 0.542 nan 8.310 nan 0.000 0.502 69 E N 1.800 122.017 120.200 0.028 0.000 2.373 69 E HA 0.390 4.737 4.350 -0.005 0.000 0.267 69 E C -0.605 175.878 176.600 -0.196 0.000 1.032 69 E CA -0.613 55.577 56.400 -0.351 0.000 0.889 69 E CB 0.551 30.007 29.700 -0.407 0.000 0.984 69 E HN 0.455 nan 8.360 nan 0.000 0.425 70 V N 0.634 120.412 119.914 -0.227 0.000 3.040 70 V HA 0.681 4.798 4.120 -0.005 0.000 0.312 70 V C -0.694 175.325 176.094 -0.125 0.000 1.115 70 V CA -0.724 61.503 62.300 -0.122 0.000 0.998 70 V CB 1.827 33.611 31.823 -0.065 0.000 1.042 70 V HN 0.679 nan 8.190 nan 0.000 0.433 71 S N 1.540 117.185 115.700 -0.091 0.000 2.718 71 S HA 0.611 5.078 4.470 -0.005 0.000 0.294 71 S C -0.775 173.785 174.600 -0.066 0.000 1.157 71 S CA -0.635 57.509 58.200 -0.093 0.000 1.121 71 S CB 0.684 63.828 63.200 -0.092 0.000 1.015 71 S HN 0.854 nan 8.310 nan 0.000 0.479 72 Q N 1.955 121.728 119.800 -0.045 0.000 2.363 72 Q HA 0.383 4.720 4.340 -0.005 0.000 0.265 72 Q C -0.743 175.252 176.000 -0.008 0.000 1.032 72 Q CA -0.539 55.253 55.803 -0.018 0.000 0.746 72 Q CB 1.822 30.566 28.738 0.011 0.000 1.237 72 Q HN 0.688 nan 8.270 nan 0.000 0.475 73 S N 1.469 117.157 115.700 -0.019 0.000 2.885 73 S HA 0.035 4.503 4.470 -0.005 0.000 0.334 73 S C 1.313 175.921 174.600 0.013 0.000 1.224 73 S CA 1.264 59.454 58.200 -0.017 0.000 1.080 73 S CB -0.118 63.077 63.200 -0.009 0.000 0.801 73 S HN 1.034 nan 8.310 nan 0.000 0.510 74 G N 3.758 112.568 108.800 0.016 0.000 2.253 74 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.251 74 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.251 74 G C 0.117 175.075 174.900 0.097 0.000 0.998 74 G CA 0.185 45.317 45.100 0.054 0.000 0.621 74 G HN 0.711 nan 8.290 nan 0.000 0.524 75 N N 1.075 119.840 118.700 0.108 0.000 2.454 75 N HA 0.437 5.174 4.740 -0.005 0.000 0.260 75 N C 1.520 177.135 175.510 0.175 0.000 1.218 75 N CA 2.198 55.343 53.050 0.158 0.000 0.904 75 N CB 0.251 38.838 38.487 0.165 0.000 1.065 75 N HN 1.536 nan 8.380 nan 0.000 0.462 76 G N 1.715 110.556 108.800 0.069 0.000 2.189 76 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.267 76 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.267 76 G C 1.043 175.738 174.900 -0.341 0.000 0.975 76 G CA 0.860 45.746 45.100 -0.355 0.000 0.644 76 G HN 0.892 nan 8.290 nan 0.000 0.537 77 A N 0.246 123.039 122.820 -0.045 0.000 1.902 77 A HA 0.024 4.341 4.320 -0.005 0.000 0.217 77 A C 2.371 179.982 177.584 0.045 0.000 1.181 77 A CA 2.095 54.167 52.037 0.058 0.000 0.623 77 A CB -0.423 18.666 19.000 0.148 0.000 0.818 77 A HN 0.572 nan 8.150 nan 0.000 0.443 78 R N -1.111 119.375 120.500 -0.024 0.000 2.075 78 R HA -0.105 4.232 4.340 -0.005 0.000 0.232 78 R C 2.240 178.470 176.300 -0.117 0.000 1.126 78 R CA 1.461 57.539 56.100 -0.036 0.000 0.963 78 R CB -0.810 29.476 30.300 -0.024 0.000 0.858 78 R HN 0.576 nan 8.270 nan 0.000 0.435 79 C N 0.520 119.677 119.300 -0.239 0.000 2.440 79 C HA -0.100 4.357 4.460 -0.005 0.000 0.278 79 C C 2.458 177.292 174.990 -0.260 0.000 1.295 79 C CA 0.295 59.134 59.018 -0.298 0.000 1.738 79 C CB -0.997 26.406 27.740 -0.560 0.000 1.987 79 C HN 0.484 nan 8.230 nan 0.000 0.492 80 F N 2.574 122.250 119.950 -0.455 0.000 2.102 80 F HA -0.068 4.457 4.527 -0.003 0.000 0.298 80 F C 2.298 177.975 175.800 -0.205 0.000 1.105 80 F CA 1.714 59.449 58.000 -0.442 0.000 1.239 80 F CB -0.551 37.996 39.000 -0.755 0.000 0.991 80 F HN 0.125 nan 8.300 nan 0.000 0.474 81 A N 0.699 123.281 122.820 -0.397 0.000 1.902 81 A HA -0.208 4.109 4.320 -0.005 0.000 0.217 81 A C 2.323 179.710 177.584 -0.328 0.000 1.181 81 A CA 1.833 53.622 52.037 -0.414 0.000 0.623 81 A CB -0.899 18.070 19.000 -0.051 0.000 0.818 81 A HN 0.523 nan 8.150 nan 0.000 0.443 82 R N -1.767 118.609 120.500 -0.206 0.000 2.115 82 R HA -0.064 4.273 4.340 -0.005 0.000 0.226 82 R C 1.859 178.063 176.300 -0.160 0.000 1.100 82 R CA 1.478 57.487 56.100 -0.152 0.000 0.980 82 R CB -0.448 29.795 30.300 -0.095 0.000 0.875 82 R HN 0.517 nan 8.270 nan 0.000 0.445 83 F N 0.734 120.490 119.950 -0.324 0.000 2.075 83 F HA -0.195 4.329 4.527 -0.003 0.000 0.297 83 F C 1.959 177.550 175.800 -0.349 0.000 1.113 83 F CA 1.813 59.639 58.000 -0.291 0.000 1.218 83 F CB -0.388 38.439 39.000 -0.289 0.000 0.984 83 F HN -0.065 nan 8.300 nan 0.000 0.472 84 V N -2.329 117.350 119.914 -0.392 0.000 2.490 84 V HA -0.215 3.902 4.120 -0.005 0.000 0.250 84 V C 1.957 177.834 176.094 -0.361 0.000 1.061 84 V CA 2.295 64.294 62.300 -0.502 0.000 1.064 84 V CB -1.660 29.678 31.823 -0.807 0.000 0.670 84 V HN 0.455 nan 8.190 nan 0.000 0.461 85 T N 1.199 115.569 114.554 -0.308 0.000 2.698 85 T HA 0.045 4.392 4.350 -0.005 0.000 0.260 85 T C 1.922 176.484 174.700 -0.229 0.000 1.044 85 T CA 1.979 63.955 62.100 -0.207 0.000 1.149 85 T CB -0.408 68.363 68.868 -0.161 0.000 0.864 85 T HN 0.411 nan 8.240 nan 0.000 0.419 86 L N 0.674 121.733 121.223 -0.275 0.000 2.043 86 L HA -0.124 4.213 4.340 -0.005 0.000 0.212 86 L C 2.441 179.110 176.870 -0.334 0.000 1.075 86 L CA 1.173 55.835 54.840 -0.297 0.000 0.752 86 L CB -0.454 41.399 42.059 -0.344 0.000 0.891 86 L HN 0.099 nan 8.230 nan 0.000 0.432 87 K N 0.193 120.317 120.400 -0.461 0.000 2.487 87 K HA 0.087 4.405 4.320 -0.005 0.000 0.192 87 K C 1.255 177.699 176.600 -0.260 0.000 1.027 87 K CA 0.807 56.834 56.287 -0.433 0.000 1.054 87 K CB 0.002 32.071 32.500 -0.718 0.000 0.824 87 K HN 0.428 nan 8.250 nan 0.000 0.510 88 G N 1.755 110.432 108.800 -0.205 0.000 2.179 88 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.257 88 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.257 88 G C 0.742 175.608 174.900 -0.057 0.000 1.010 88 G CA 0.351 45.383 45.100 -0.112 0.000 0.736 88 G HN 0.349 nan 8.290 nan 0.000 0.513 89 L N -0.747 120.437 121.223 -0.066 0.000 2.465 89 L HA 0.233 4.570 4.340 -0.005 0.000 0.224 89 L C 1.447 178.460 176.870 0.239 0.000 1.145 89 L CA 1.466 56.357 54.840 0.085 0.000 0.834 89 L CB 0.082 42.162 42.059 0.035 0.000 0.944 89 L HN 0.446 nan 8.230 nan 0.000 0.451 90 T N -1.089 113.542 114.554 0.128 0.000 2.786 90 T HA 0.263 4.610 4.350 -0.005 0.000 0.316 90 T C -0.745 173.983 174.700 0.046 0.000 1.503 90 T CA -0.467 61.720 62.100 0.145 0.000 1.019 90 T CB 1.320 70.372 68.868 0.307 0.000 1.415 90 T HN 0.267 nan 8.240 nan 0.000 0.496 91 N N 0.381 119.103 118.700 0.036 0.000 2.143 91 N HA 0.261 4.999 4.740 -0.005 0.000 0.229 91 N C -0.251 175.267 175.510 0.014 0.000 1.294 91 N CA -0.573 52.481 53.050 0.007 0.000 0.883 91 N CB 0.269 38.754 38.487 -0.003 0.000 1.148 91 N HN 0.395 nan 8.380 nan 0.000 0.511 92 K N 0.599 121.020 120.400 0.035 0.000 2.219 92 K HA 0.104 4.421 4.320 -0.005 0.000 0.258 92 K C 0.630 177.251 176.600 0.035 0.000 1.008 92 K CA -0.298 56.011 56.287 0.037 0.000 0.928 92 K CB 1.424 33.956 32.500 0.054 0.000 0.983 92 K HN 0.047 nan 8.250 nan 0.000 0.484 93 K N 0.699 121.118 120.400 0.032 0.000 2.242 93 K HA -0.027 4.290 4.320 -0.005 0.000 0.200 93 K C -0.429 176.202 176.600 0.051 0.000 1.050 93 K CA 0.833 57.137 56.287 0.029 0.000 0.981 93 K CB 0.499 33.010 32.500 0.020 0.000 0.795 93 K HN 0.504 nan 8.250 nan 0.000 0.477 94 D N 1.226 121.664 120.400 0.063 0.000 2.303 94 D HA 0.252 4.889 4.640 -0.005 0.000 0.236 94 D C -0.652 175.715 176.300 0.111 0.000 1.068 94 D CA -0.225 53.828 54.000 0.087 0.000 0.830 94 D CB 1.653 42.501 40.800 0.079 0.000 1.109 94 D HN 0.123 nan 8.370 nan 0.000 0.496 95 I N 1.287 121.950 120.570 0.155 0.000 2.406 95 I HA 0.148 4.315 4.170 -0.005 0.000 0.290 95 I C 0.193 176.452 176.117 0.236 0.000 0.999 95 I CA -0.564 60.869 61.300 0.222 0.000 1.124 95 I CB 1.693 39.881 38.000 0.313 0.000 1.289 95 I HN 0.009 nan 8.210 nan 0.000 0.441 96 S N 5.237 121.054 115.700 0.194 0.000 2.475 96 S HA 0.551 5.018 4.470 -0.005 0.000 0.281 96 S C -0.470 174.246 174.600 0.195 0.000 1.198 96 S CA -0.518 57.773 58.200 0.153 0.000 1.063 96 S CB 1.635 64.888 63.200 0.088 0.000 0.972 96 S HN 0.433 nan 8.310 nan 0.000 0.486 97 V N 3.469 123.473 119.914 0.150 0.000 2.971 97 V HA 0.815 4.933 4.120 -0.005 0.000 0.309 97 V C -0.721 175.361 176.094 -0.021 0.000 1.130 97 V CA -0.612 61.746 62.300 0.096 0.000 0.964 97 V CB 2.447 34.272 31.823 0.004 0.000 1.029 97 V HN 0.933 nan 8.190 nan 0.000 0.427 98 S N 3.395 119.076 115.700 -0.031 0.000 2.537 98 S HA 0.892 5.359 4.470 -0.005 0.000 0.301 98 S C -0.231 174.198 174.600 -0.285 0.000 1.092 98 S CA 0.000 58.176 58.200 -0.041 0.000 1.048 98 S CB 1.776 65.058 63.200 0.137 0.000 1.053 98 S HN 1.399 nan 8.310 nan 0.000 0.501 99 T N -1.182 113.172 114.554 -0.333 0.000 2.905 99 T HA 0.408 4.756 4.350 -0.005 0.000 0.283 99 T C 0.999 175.591 174.700 -0.179 0.000 1.031 99 T CA -0.741 61.019 62.100 -0.567 0.000 1.002 99 T CB 1.199 69.707 68.868 -0.601 0.000 1.200 99 T HN 0.685 nan 8.240 nan 0.000 0.560 100 Q N 0.007 119.702 119.800 -0.176 0.000 2.152 100 Q HA -0.233 4.104 4.340 -0.005 0.000 0.206 100 Q C 1.897 177.867 176.000 -0.049 0.000 0.985 100 Q CA 2.017 57.798 55.803 -0.038 0.000 0.863 100 Q CB -0.114 28.570 28.738 -0.089 0.000 0.904 100 Q HN 0.652 nan 8.270 nan 0.000 0.422 101 K N -0.936 119.409 120.400 -0.091 0.000 2.063 101 K HA 0.117 4.434 4.320 -0.005 0.000 0.204 101 K C 0.678 177.240 176.600 -0.064 0.000 1.039 101 K CA 1.431 57.674 56.287 -0.073 0.000 0.957 101 K CB -0.086 32.366 32.500 -0.081 0.000 0.764 101 K HN 0.269 nan 8.250 nan 0.000 0.447 102 G N -0.791 107.960 108.800 -0.082 0.000 3.183 102 G HA2 0.372 4.330 3.960 -0.005 0.000 0.247 102 G HA3 0.372 4.330 3.960 -0.005 0.000 0.247 102 G C -1.230 173.628 174.900 -0.070 0.000 1.211 102 G CA -0.735 44.327 45.100 -0.065 0.000 0.835 102 G HN 0.194 nan 8.290 nan 0.000 0.604 103 N N -0.554 118.115 118.700 -0.052 0.000 2.381 103 N HA 0.778 5.516 4.740 -0.005 0.000 0.294 103 N C -0.774 174.717 175.510 -0.032 0.000 1.216 103 N CA -0.265 52.762 53.050 -0.038 0.000 0.803 103 N CB 2.061 40.542 38.487 -0.010 0.000 1.372 103 N HN 0.416 nan 8.380 nan 0.000 0.500 104 M N 0.285 119.881 119.600 -0.007 0.000 2.682 104 M HA 0.385 4.862 4.480 -0.005 0.000 0.272 104 M C -1.477 174.864 176.300 0.068 0.000 1.232 104 M CA -0.868 54.445 55.300 0.021 0.000 0.849 104 M CB 2.709 35.325 32.600 0.026 0.000 1.695 104 M HN -0.006 nan 8.290 nan 0.000 0.481 105 V N 2.738 122.706 119.914 0.089 0.000 2.483 105 V HA 0.576 4.694 4.120 -0.005 0.000 0.297 105 V C -0.880 175.306 176.094 0.153 0.000 1.027 105 V CA -0.598 61.777 62.300 0.125 0.000 0.855 105 V CB 1.966 33.858 31.823 0.115 0.000 0.995 105 V HN 0.612 nan 8.190 nan 0.000 0.424 106 L N 3.741 125.073 121.223 0.180 0.000 2.331 106 L HA 0.741 5.078 4.340 -0.005 0.000 0.275 106 L C -0.006 176.949 176.870 0.142 0.000 1.022 106 L CA -0.336 54.610 54.840 0.177 0.000 0.812 106 L CB 2.200 44.394 42.059 0.225 0.000 1.257 106 L HN 0.519 nan 8.230 nan 0.000 0.435 107 T N 1.405 116.027 114.554 0.115 0.000 2.841 107 T HA 0.369 4.716 4.350 -0.005 0.000 0.285 107 T C -0.333 174.396 174.700 0.048 0.000 0.991 107 T CA -0.418 61.728 62.100 0.077 0.000 0.966 107 T CB 1.954 70.860 68.868 0.064 0.000 0.962 107 T HN 0.189 nan 8.240 nan 0.000 0.438 108 V N 5.497 125.427 119.914 0.028 0.000 2.353 108 V HA 0.242 4.360 4.120 -0.005 0.000 0.264 108 V C 0.742 176.835 176.094 -0.001 0.000 1.049 108 V CA -0.767 61.536 62.300 0.004 0.000 0.896 108 V CB 0.086 31.901 31.823 -0.014 0.000 1.025 108 V HN 0.655 nan 8.190 nan 0.000 0.475 109 K N 2.808 123.207 120.400 -0.003 0.000 2.276 109 K HA 0.109 4.427 4.320 -0.005 0.000 0.259 109 K C 0.933 177.525 176.600 -0.014 0.000 1.001 109 K CA -0.184 56.097 56.287 -0.010 0.000 0.927 109 K CB 0.733 33.226 32.500 -0.010 0.000 0.969 109 K HN 0.525 nan 8.250 nan 0.000 0.490 110 D N 1.387 121.777 120.400 -0.015 0.000 2.218 110 D HA -0.160 4.477 4.640 -0.005 0.000 0.204 110 D C 0.878 177.168 176.300 -0.016 0.000 0.976 110 D CA 1.365 55.356 54.000 -0.016 0.000 0.853 110 D CB 0.020 40.811 40.800 -0.015 0.000 0.939 110 D HN 0.574 nan 8.370 nan 0.000 0.481 111 D N -0.806 119.586 120.400 -0.014 0.000 2.349 111 D HA -0.053 4.585 4.640 -0.005 0.000 0.224 111 D C 0.409 176.702 176.300 -0.013 0.000 1.029 111 D CA -0.009 53.984 54.000 -0.012 0.000 0.879 111 D CB -0.206 40.588 40.800 -0.010 0.000 0.906 111 D HN -0.073 nan 8.370 nan 0.000 0.528 112 N N -1.138 117.552 118.700 -0.016 0.000 2.967 112 N HA -0.186 4.551 4.740 -0.005 0.000 0.241 112 N C -0.928 174.571 175.510 -0.018 0.000 0.983 112 N CA 0.684 53.722 53.050 -0.021 0.000 0.918 112 N CB -0.851 37.622 38.487 -0.022 0.000 1.109 112 N HN 0.427 nan 8.380 nan 0.000 0.567 113 Q N -0.111 119.682 119.800 -0.011 0.000 2.193 113 Q HA 0.489 4.826 4.340 -0.005 0.000 0.246 113 Q C 0.027 176.028 176.000 0.001 0.000 0.959 113 Q CA -0.554 55.247 55.803 -0.004 0.000 0.904 113 Q CB 1.391 30.131 28.738 0.003 0.000 1.238 113 Q HN 0.170 nan 8.270 nan 0.000 0.469 114 I N 1.630 122.207 120.570 0.011 0.000 2.378 114 I HA 0.347 4.514 4.170 -0.005 0.000 0.291 114 I C -0.119 176.029 176.117 0.051 0.000 0.992 114 I CA -0.411 60.904 61.300 0.026 0.000 1.154 114 I CB 1.317 39.331 38.000 0.023 0.000 1.315 114 I HN 0.519 nan 8.210 nan 0.000 0.448 115 R N 5.778 126.318 120.500 0.066 0.000 2.265 115 R HA 0.610 4.947 4.340 -0.005 0.000 0.328 115 R C -1.534 174.861 176.300 0.158 0.000 0.969 115 R CA -0.381 55.780 56.100 0.102 0.000 0.832 115 R CB 1.194 31.532 30.300 0.063 0.000 1.139 115 R HN 0.443 nan 8.270 nan 0.000 0.457 116 V N 4.911 124.930 119.914 0.174 0.000 2.370 116 V HA 0.184 4.302 4.120 -0.005 0.000 0.279 116 V C -0.026 176.172 176.094 0.173 0.000 1.029 116 V CA -0.968 61.428 62.300 0.161 0.000 0.870 116 V CB 1.326 33.214 31.823 0.108 0.000 0.984 116 V HN 0.728 nan 8.190 nan 0.000 0.451 117 N N 5.720 124.504 118.700 0.140 0.000 2.439 117 N HA 0.158 4.896 4.740 -0.005 0.000 0.243 117 N C 0.633 176.087 175.510 -0.093 0.000 1.088 117 N CA -0.320 52.702 53.050 -0.047 0.000 0.940 117 N CB 1.058 39.557 38.487 0.020 0.000 1.180 117 N HN 0.539 nan 8.380 nan 0.000 0.505 118 M N 1.971 121.483 119.600 -0.148 0.000 2.618 118 M HA 0.162 4.639 4.480 -0.005 0.000 0.240 118 M C 1.108 177.321 176.300 -0.146 0.000 1.123 118 M CA 0.152 55.380 55.300 -0.121 0.000 1.060 118 M CB -1.469 31.057 32.600 -0.123 0.000 1.535 118 M HN 0.660 nan 8.290 nan 0.000 0.507 119 G N 1.295 109.991 108.800 -0.172 0.000 2.782 119 G HA2 -0.222 3.736 3.960 -0.005 0.000 0.228 119 G HA3 -0.222 3.736 3.960 -0.005 0.000 0.228 119 G C -0.565 174.255 174.900 -0.133 0.000 1.372 119 G CA -0.650 44.374 45.100 -0.127 0.000 0.862 119 G HN 0.453 nan 8.290 nan 0.000 0.547 120 E N 0.745 120.903 120.200 -0.070 0.000 2.289 120 E HA 0.447 4.794 4.350 -0.005 0.000 0.278 120 E C -1.962 174.532 176.600 -0.177 0.000 1.032 120 E CA -1.554 54.824 56.400 -0.037 0.000 0.854 120 E CB 0.599 30.343 29.700 0.073 0.000 1.046 120 E HN 0.257 nan 8.360 nan 0.000 0.409 121 P HA 0.026 nan 4.420 nan 0.000 0.268 121 P C -0.853 176.092 177.300 -0.591 0.000 1.205 121 P CA 0.430 63.157 63.100 -0.622 0.000 0.771 121 P CB 0.426 31.522 31.700 -1.006 0.000 0.858 122 I N 2.789 123.009 120.570 -0.584 0.000 2.312 122 I HA 0.211 4.379 4.170 -0.005 0.000 0.290 122 I C 0.325 176.187 176.117 -0.426 0.000 1.008 122 I CA -0.157 60.928 61.300 -0.358 0.000 1.226 122 I CB 1.060 38.965 38.000 -0.159 0.000 1.371 122 I HN 0.537 nan 8.210 nan 0.000 0.468 123 W N 2.267 123.634 121.300 0.111 0.000 2.683 123 W HA 0.131 4.788 4.660 -0.005 0.000 0.267 123 W C 1.018 177.725 176.519 0.314 0.000 1.243 123 W CA -0.278 57.206 57.345 0.232 0.000 1.380 123 W CB 0.160 29.702 29.460 0.137 0.000 1.063 123 W HN 0.332 nan 8.180 nan 0.000 0.599 124 E N 2.213 122.642 120.200 0.382 0.000 2.694 124 E HA -0.082 4.266 4.350 -0.005 0.000 0.250 124 E C -1.600 175.173 176.600 0.289 0.000 0.963 124 E CA -0.544 56.039 56.400 0.306 0.000 0.949 124 E CB 0.806 30.613 29.700 0.178 0.000 0.911 124 E HN -0.120 nan 8.360 nan 0.000 0.500 125 P HA -0.281 nan 4.420 nan 0.000 0.215 125 P C 0.764 178.149 177.300 0.142 0.000 1.163 125 P CA 2.325 65.567 63.100 0.236 0.000 0.894 125 P CB 0.046 31.803 31.700 0.095 0.000 0.791 126 A N -0.367 122.503 122.820 0.083 0.000 1.986 126 A HA -0.236 4.081 4.320 -0.005 0.000 0.220 126 A C 1.906 179.530 177.584 0.066 0.000 1.171 126 A CA 1.787 53.854 52.037 0.050 0.000 0.640 126 A CB -1.071 17.949 19.000 0.034 0.000 0.811 126 A HN 0.233 nan 8.150 nan 0.000 0.451 127 K N -0.621 119.830 120.400 0.084 0.000 2.444 127 K HA 0.266 4.583 4.320 -0.005 0.000 0.193 127 K C 1.253 177.891 176.600 0.064 0.000 1.024 127 K CA 0.131 56.456 56.287 0.064 0.000 1.077 127 K CB -0.021 32.512 32.500 0.055 0.000 0.833 127 K HN 0.545 nan 8.250 nan 0.000 0.517 128 I N 2.065 122.700 120.570 0.107 0.000 2.193 128 I HA -0.064 4.103 4.170 -0.005 0.000 0.240 128 I C -1.386 174.785 176.117 0.090 0.000 1.084 128 I CA 0.354 61.719 61.300 0.108 0.000 1.365 128 I CB -0.916 37.206 38.000 0.204 0.000 1.064 128 I HN 0.036 nan 8.210 nan 0.000 0.410 129 P HA 0.244 nan 4.420 nan 0.000 0.290 129 P C -1.216 176.261 177.300 0.296 0.000 1.275 129 P CA -0.011 63.186 63.100 0.162 0.000 0.841 129 P CB 1.793 33.553 31.700 0.099 0.000 1.042 130 F N 0.803 120.742 119.950 -0.018 0.000 2.605 130 F HA 0.301 4.825 4.527 -0.004 0.000 0.320 130 F C -0.935 174.709 175.800 -0.261 0.000 1.159 130 F CA -0.453 57.411 58.000 -0.227 0.000 0.999 130 F CB 1.422 40.270 39.000 -0.253 0.000 1.258 130 F HN 0.069 nan 8.300 nan 0.000 0.464 131 T N 5.736 119.862 114.554 -0.713 0.000 2.738 131 T HA 0.704 5.051 4.350 -0.005 0.000 0.293 131 T C -0.218 173.875 174.700 -1.012 0.000 0.913 131 T CA 0.416 62.125 62.100 -0.652 0.000 1.103 131 T CB -0.104 68.534 68.868 -0.384 0.000 0.880 131 T HN 0.879 nan 8.240 nan 0.000 0.526 132 A N 3.686 126.080 122.820 -0.711 0.000 2.605 132 A HA 0.540 4.857 4.320 -0.005 0.000 0.294 132 A C 0.797 178.236 177.584 -0.242 0.000 1.062 132 A CA -0.886 50.807 52.037 -0.573 0.000 0.682 132 A CB 0.991 19.504 19.000 -0.813 0.000 1.278 132 A HN 0.526 nan 8.150 nan 0.000 0.410 133 N N 0.719 119.342 118.700 -0.128 0.000 2.084 133 N HA -0.085 4.652 4.740 -0.005 0.000 0.190 133 N C 0.516 176.034 175.510 0.014 0.000 1.030 133 N CA 2.049 55.072 53.050 -0.046 0.000 0.849 133 N CB -0.249 38.226 38.487 -0.020 0.000 1.012 133 N HN 0.812 nan 8.380 nan 0.000 0.423 134 K N -1.536 118.908 120.400 0.073 0.000 2.507 134 K HA 0.227 4.544 4.320 -0.005 0.000 0.284 134 K C -1.072 175.707 176.600 0.298 0.000 1.038 134 K CA -0.842 55.542 56.287 0.161 0.000 0.903 134 K CB 0.839 33.422 32.500 0.140 0.000 1.531 134 K HN -0.155 nan 8.250 nan 0.000 0.430 135 F N 1.685 121.765 119.950 0.216 0.000 2.506 135 F HA 0.256 4.780 4.527 -0.005 0.000 0.351 135 F C -0.490 175.409 175.800 0.165 0.000 1.136 135 F CA 0.749 58.929 58.000 0.300 0.000 1.298 135 F CB 0.706 39.826 39.000 0.200 0.000 1.145 135 F HN 0.425 nan 8.300 nan 0.000 0.593 136 E N 4.367 123.819 120.200 -1.246 0.000 2.372 136 E HA 0.147 4.494 4.350 -0.005 0.000 0.279 136 E C -0.178 175.426 176.600 -1.660 0.000 0.946 136 E CA -0.677 54.984 56.400 -1.231 0.000 0.769 136 E CB 2.112 31.246 29.700 -0.944 0.000 1.230 136 E HN 0.663 nan 8.360 nan 0.000 0.442 137 K N 0.514 120.373 120.400 -0.901 0.000 2.228 137 K HA 0.026 4.343 4.320 -0.005 0.000 0.202 137 K C -0.208 176.110 176.600 -0.470 0.000 1.051 137 K CA 0.861 56.828 56.287 -0.535 0.000 0.960 137 K CB 0.081 32.452 32.500 -0.216 0.000 0.743 137 K HN 0.294 nan 8.250 nan 0.000 0.458 138 N N -0.130 118.255 118.700 -0.524 0.000 2.480 138 N HA 0.210 4.948 4.740 -0.005 0.000 0.289 138 N C -1.596 173.685 175.510 -0.382 0.000 1.073 138 N CA -0.547 52.296 53.050 -0.345 0.000 0.885 138 N CB 1.085 39.471 38.487 -0.168 0.000 1.421 138 N HN -0.083 nan 8.380 nan 0.000 0.503 139 Y N 0.887 121.167 120.300 -0.033 0.000 2.387 139 Y HA 0.505 5.052 4.550 -0.005 0.000 0.330 139 Y C 0.384 176.294 175.900 0.017 0.000 1.133 139 Y CA -0.841 57.273 58.100 0.023 0.000 1.152 139 Y CB 1.100 39.648 38.460 0.147 0.000 1.215 139 Y HN 0.335 nan 8.280 nan 0.000 0.466 140 I N 4.508 125.191 120.570 0.188 0.000 2.301 140 I HA 0.220 4.387 4.170 -0.005 0.000 0.292 140 I C -0.771 175.403 176.117 0.096 0.000 1.046 140 I CA -0.087 61.275 61.300 0.103 0.000 1.282 140 I CB 0.363 38.402 38.000 0.066 0.000 1.409 140 I HN 0.329 nan 8.210 nan 0.000 0.484 141 L N 7.141 128.402 121.223 0.063 0.000 2.325 141 L HA 0.494 4.831 4.340 -0.005 0.000 0.281 141 L C 0.078 176.980 176.870 0.055 0.000 1.004 141 L CA -0.617 54.228 54.840 0.007 0.000 0.823 141 L CB 1.735 43.741 42.059 -0.088 0.000 1.236 141 L HN 0.587 nan 8.230 nan 0.000 0.415 142 R N 2.408 122.983 120.500 0.125 0.000 2.297 142 R HA 0.527 4.864 4.340 -0.005 0.000 0.308 142 R C -0.609 175.830 176.300 0.231 0.000 1.029 142 R CA -0.151 56.039 56.100 0.150 0.000 0.929 142 R CB 1.388 31.761 30.300 0.123 0.000 1.046 142 R HN 0.717 nan 8.270 nan 0.000 0.461 143 T N -0.398 114.246 114.554 0.151 0.000 2.901 143 T HA 0.189 4.536 4.350 -0.005 0.000 0.293 143 T C 0.499 175.245 174.700 0.076 0.000 1.084 143 T CA -0.944 61.240 62.100 0.140 0.000 1.008 143 T CB 1.626 70.576 68.868 0.137 0.000 1.170 143 T HN 0.502 nan 8.240 nan 0.000 0.509 144 D N 0.609 121.039 120.400 0.050 0.000 2.239 144 D HA -0.109 4.528 4.640 -0.005 0.000 0.202 144 D C 1.639 177.956 176.300 0.029 0.000 0.993 144 D CA 1.888 55.905 54.000 0.028 0.000 0.874 144 D CB -0.086 40.723 40.800 0.015 0.000 0.922 144 D HN 0.784 nan 8.370 nan 0.000 0.464 145 I N -3.552 117.039 120.570 0.035 0.000 4.227 145 I HA 0.278 4.445 4.170 -0.005 0.000 0.334 145 I C 0.213 176.351 176.117 0.035 0.000 1.341 145 I CA -0.417 60.900 61.300 0.030 0.000 1.123 145 I CB 0.613 38.627 38.000 0.023 0.000 1.097 145 I HN -0.230 nan 8.210 nan 0.000 0.399 146 Q N 0.917 120.745 119.800 0.047 0.000 2.617 146 Q HA 0.316 4.653 4.340 -0.005 0.000 0.270 146 Q C -1.553 174.482 176.000 0.058 0.000 0.967 146 Q CA -0.491 55.341 55.803 0.049 0.000 0.887 146 Q CB 2.171 30.940 28.738 0.051 0.000 1.516 146 Q HN 0.196 nan 8.270 nan 0.000 0.395 147 T N 2.283 116.868 114.554 0.051 0.000 2.767 147 T HA 0.543 4.891 4.350 -0.005 0.000 0.284 147 T C -0.261 174.469 174.700 0.049 0.000 0.973 147 T CA -0.384 61.748 62.100 0.053 0.000 0.996 147 T CB 0.850 69.745 68.868 0.045 0.000 0.927 147 T HN 0.455 nan 8.240 nan 0.000 0.456 148 V N 2.350 122.294 119.914 0.049 0.000 2.919 148 V HA 0.728 4.845 4.120 -0.005 0.000 0.316 148 V C -0.586 175.528 176.094 0.033 0.000 1.077 148 V CA -1.188 61.137 62.300 0.041 0.000 0.977 148 V CB 1.591 33.438 31.823 0.041 0.000 1.039 148 V HN 0.768 nan 8.190 nan 0.000 0.441 149 L N 3.301 124.538 121.223 0.023 0.000 2.309 149 L HA 0.815 5.152 4.340 -0.005 0.000 0.282 149 L C -0.190 176.684 176.870 0.007 0.000 1.036 149 L CA -0.278 54.573 54.840 0.018 0.000 0.806 149 L CB 1.534 43.594 42.059 0.002 0.000 1.220 149 L HN 1.195 nan 8.230 nan 0.000 0.429 150 C N 0.823 120.139 119.300 0.026 0.000 3.288 150 C HA 0.871 5.328 4.460 -0.005 0.000 0.318 150 C C 0.080 175.106 174.990 0.061 0.000 1.356 150 C CA -0.709 58.319 59.018 0.016 0.000 1.359 150 C CB 0.913 28.648 27.740 -0.007 0.000 1.688 150 C HN 0.872 nan 8.230 nan 0.000 0.467 151 G N 0.310 109.145 108.800 0.058 0.000 2.389 151 G HA2 0.836 4.793 3.960 -0.005 0.000 0.328 151 G HA3 0.836 4.793 3.960 -0.005 0.000 0.328 151 G C -0.546 174.466 174.900 0.186 0.000 1.133 151 G CA -0.033 45.146 45.100 0.132 0.000 0.891 151 G HN 1.884 nan 8.290 nan 0.000 0.485 152 A N 0.391 123.410 122.820 0.331 0.000 2.371 152 A HA 0.857 5.174 4.320 -0.005 0.000 0.311 152 A C -0.937 176.791 177.584 0.240 0.000 1.068 152 A CA -0.776 51.349 52.037 0.147 0.000 0.744 152 A CB 2.130 20.990 19.000 -0.234 0.000 1.239 152 A HN 1.804 nan 8.150 nan 0.000 0.435 153 V N 1.034 120.973 119.914 0.041 0.000 3.264 153 V HA 0.800 4.917 4.120 -0.005 0.000 0.294 153 V C -0.973 175.034 176.094 -0.146 0.000 1.429 153 V CA 0.083 62.273 62.300 -0.183 0.000 1.053 153 V CB 2.394 33.845 31.823 -0.620 0.000 1.128 153 V HN 1.510 nan 8.190 nan 0.000 0.452 154 S N 4.517 120.073 115.700 -0.240 0.000 2.502 154 S HA 0.664 5.131 4.470 -0.005 0.000 0.304 154 S C -0.289 174.201 174.600 -0.184 0.000 1.097 154 S CA -0.675 57.450 58.200 -0.125 0.000 1.045 154 S CB 1.465 64.609 63.200 -0.092 0.000 1.019 154 S HN 0.673 nan 8.310 nan 0.000 0.481 155 M N 4.078 123.638 119.600 -0.066 0.000 2.685 155 M HA 0.315 4.792 4.480 -0.005 0.000 0.355 155 M C 1.274 177.532 176.300 -0.070 0.000 1.197 155 M CA 0.486 55.715 55.300 -0.119 0.000 0.947 155 M CB -0.326 32.205 32.600 -0.115 0.000 1.346 155 M HN 1.069 nan 8.290 nan 0.000 0.516 156 G N 1.441 110.199 108.800 -0.071 0.000 2.561 156 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.203 156 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.203 156 G C 0.059 174.918 174.900 -0.067 0.000 1.101 156 G CA -0.085 44.977 45.100 -0.063 0.000 0.711 156 G HN 0.518 nan 8.290 nan 0.000 0.511 157 N N 2.223 120.878 118.700 -0.074 0.000 2.430 157 N HA 0.654 5.391 4.740 -0.005 0.000 0.298 157 N C -3.050 172.295 175.510 -0.276 0.000 1.130 157 N CA -2.128 50.825 53.050 -0.161 0.000 0.894 157 N CB 2.207 40.586 38.487 -0.180 0.000 1.209 157 N HN 0.334 nan 8.380 nan 0.000 0.503 158 P HA 0.194 nan 4.420 nan 0.000 0.275 158 P C -0.976 175.915 177.300 -0.682 0.000 1.227 158 P CA 0.327 63.216 63.100 -0.352 0.000 0.781 158 P CB 0.721 32.284 31.700 -0.228 0.000 0.906 159 H N 0.507 119.418 119.070 -0.265 0.000 2.806 159 H HA 0.305 4.858 4.556 -0.004 0.000 0.367 159 H C -0.692 174.430 175.328 -0.343 0.000 1.136 159 H CA -0.426 55.448 56.048 -0.290 0.000 1.178 159 H CB 2.115 31.754 29.762 -0.206 0.000 1.718 159 H HN 0.463 nan 8.280 nan 0.000 0.540 160 C N 3.720 122.875 119.300 -0.241 0.000 2.346 160 C HA 0.551 5.009 4.460 -0.005 0.000 0.326 160 C C -0.718 174.164 174.990 -0.180 0.000 1.224 160 C CA -0.309 58.563 59.018 -0.244 0.000 1.408 160 C CB -0.559 26.949 27.740 -0.387 0.000 2.089 160 C HN 0.529 nan 8.230 nan 0.000 0.456 161 V N 7.245 127.089 119.914 -0.117 0.000 2.357 161 V HA 0.485 4.602 4.120 -0.005 0.000 0.284 161 V C -0.115 175.891 176.094 -0.146 0.000 1.018 161 V CA -0.373 61.846 62.300 -0.135 0.000 0.841 161 V CB 1.415 33.207 31.823 -0.053 0.000 0.991 161 V HN 0.704 nan 8.190 nan 0.000 0.437 162 V N 4.884 124.640 119.914 -0.264 0.000 2.459 162 V HA 0.412 4.530 4.120 -0.005 0.000 0.295 162 V C 0.025 176.057 176.094 -0.103 0.000 1.029 162 V CA -0.550 61.627 62.300 -0.204 0.000 0.874 162 V CB 1.728 33.351 31.823 -0.333 0.000 0.985 162 V HN 0.940 nan 8.190 nan 0.000 0.438 163 Q N 3.233 123.019 119.800 -0.024 0.000 2.261 163 Q HA 0.658 4.996 4.340 -0.005 0.000 0.252 163 Q C -0.853 175.181 176.000 0.057 0.000 0.915 163 Q CA -0.437 55.378 55.803 0.019 0.000 0.915 163 Q CB 1.810 30.558 28.738 0.016 0.000 1.204 163 Q HN 0.775 nan 8.270 nan 0.000 0.421 164 V N 0.582 120.545 119.914 0.081 0.000 2.914 164 V HA 0.383 4.500 4.120 -0.005 0.000 0.314 164 V C -0.152 175.976 176.094 0.057 0.000 1.084 164 V CA -0.747 61.610 62.300 0.094 0.000 0.963 164 V CB 2.004 33.919 31.823 0.154 0.000 1.025 164 V HN 0.805 nan 8.190 nan 0.000 0.432 165 D N 1.107 121.534 120.400 0.045 0.000 2.103 165 D HA 0.031 4.668 4.640 -0.005 0.000 0.199 165 D C 0.244 176.556 176.300 0.021 0.000 0.978 165 D CA 2.200 56.217 54.000 0.027 0.000 0.829 165 D CB 0.237 41.050 40.800 0.022 0.000 0.981 165 D HN 0.906 nan 8.370 nan 0.000 0.464 166 D N -0.738 119.676 120.400 0.024 0.000 2.473 166 D HA 0.119 4.756 4.640 -0.005 0.000 0.253 166 D C 0.682 176.994 176.300 0.019 0.000 1.233 166 D CA -0.526 53.483 54.000 0.014 0.000 0.908 166 D CB 1.050 41.855 40.800 0.007 0.000 1.170 166 D HN -0.257 nan 8.370 nan 0.000 0.558 167 I N 3.279 123.862 120.570 0.022 0.000 2.315 167 I HA -0.262 3.906 4.170 -0.005 0.000 0.251 167 I C 1.714 177.834 176.117 0.005 0.000 1.125 167 I CA 1.879 63.197 61.300 0.030 0.000 1.392 167 I CB -0.013 38.007 38.000 0.033 0.000 1.065 167 I HN 0.586 nan 8.210 nan 0.000 0.424 168 Q N -0.977 118.822 119.800 -0.002 0.000 2.187 168 Q HA -0.092 4.245 4.340 -0.005 0.000 0.199 168 Q C 1.718 177.703 176.000 -0.025 0.000 0.957 168 Q CA 1.799 57.595 55.803 -0.012 0.000 0.857 168 Q CB -0.190 28.544 28.738 -0.006 0.000 0.929 168 Q HN 0.670 nan 8.270 nan 0.000 0.453 169 T N -2.485 112.057 114.554 -0.021 0.000 3.069 169 T HA 0.459 4.806 4.350 -0.005 0.000 0.252 169 T C 0.610 175.285 174.700 -0.042 0.000 1.053 169 T CA -0.047 62.037 62.100 -0.028 0.000 0.964 169 T CB 0.278 69.138 68.868 -0.014 0.000 1.005 169 T HN 0.161 nan 8.240 nan 0.000 0.532 170 A N 2.160 124.947 122.820 -0.054 0.000 2.511 170 A HA 0.317 4.635 4.320 -0.005 0.000 0.242 170 A C 0.796 178.267 177.584 -0.187 0.000 1.069 170 A CA -0.424 51.563 52.037 -0.083 0.000 0.763 170 A CB -0.254 18.707 19.000 -0.065 0.000 1.001 170 A HN 0.329 nan 8.150 nan 0.000 0.498 171 N N 2.738 121.340 118.700 -0.163 0.000 3.193 171 N HA 0.100 4.838 4.740 -0.005 0.000 0.312 171 N C 0.942 176.240 175.510 -0.354 0.000 1.261 171 N CA 0.075 53.017 53.050 -0.179 0.000 1.208 171 N CB -0.360 38.084 38.487 -0.073 0.000 1.471 171 N HN 0.343 nan 8.380 nan 0.000 0.548 172 V N 0.846 120.430 119.914 -0.551 0.000 2.343 172 V HA -0.222 3.895 4.120 -0.005 0.000 0.247 172 V C 1.777 177.699 176.094 -0.287 0.000 1.051 172 V CA 1.488 63.353 62.300 -0.726 0.000 1.036 172 V CB -0.395 31.092 31.823 -0.560 0.000 0.654 172 V HN 0.405 nan 8.190 nan 0.000 0.451 173 E N 0.312 120.415 120.200 -0.163 0.000 2.086 173 E HA -0.271 4.076 4.350 -0.005 0.000 0.200 173 E C 2.247 178.794 176.600 -0.087 0.000 1.012 173 E CA 1.868 58.227 56.400 -0.067 0.000 0.812 173 E CB -0.286 29.386 29.700 -0.047 0.000 0.743 173 E HN 0.689 nan 8.360 nan 0.000 0.453 174 Q N -0.845 118.896 119.800 -0.098 0.000 2.324 174 Q HA 0.173 4.511 4.340 -0.005 0.000 0.207 174 Q C 2.284 178.238 176.000 -0.075 0.000 0.928 174 Q CA 0.311 56.070 55.803 -0.074 0.000 0.890 174 Q CB 0.194 28.908 28.738 -0.040 0.000 1.001 174 Q HN 0.242 nan 8.270 nan 0.000 0.517 175 L N 0.044 121.236 121.223 -0.052 0.000 2.179 175 L HA -0.012 4.325 4.340 -0.005 0.000 0.208 175 L C 2.314 179.207 176.870 0.038 0.000 1.096 175 L CA 0.888 55.763 54.840 0.057 0.000 0.779 175 L CB -0.702 41.488 42.059 0.218 0.000 0.922 175 L HN 0.306 nan 8.230 nan 0.000 0.443 176 G N 1.226 109.968 108.800 -0.098 0.000 2.545 176 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.217 176 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.217 176 G C -0.725 173.675 174.900 -0.833 0.000 1.218 176 G CA 0.933 45.795 45.100 -0.397 0.000 0.787 176 G HN 0.299 nan 8.290 nan 0.000 0.571 177 P HA -0.033 nan 4.420 nan 0.000 0.215 177 P C 2.092 179.288 177.300 -0.173 0.000 1.153 177 P CA 0.746 63.549 63.100 -0.495 0.000 0.853 177 P CB -0.138 31.412 31.700 -0.249 0.000 0.788 178 L N -1.789 119.373 121.223 -0.101 0.000 2.083 178 L HA -0.156 4.182 4.340 -0.005 0.000 0.209 178 L C 2.380 179.315 176.870 0.107 0.000 1.083 178 L CA 1.291 56.143 54.840 0.019 0.000 0.752 178 L CB -0.755 41.331 42.059 0.046 0.000 0.899 178 L HN 0.001 nan 8.230 nan 0.000 0.433 179 L N -1.034 120.228 121.223 0.064 0.000 2.102 179 L HA -0.102 4.236 4.340 -0.005 0.000 0.202 179 L C 2.692 179.615 176.870 0.089 0.000 1.076 179 L CA 0.615 55.522 54.840 0.111 0.000 0.761 179 L CB -0.625 41.451 42.059 0.027 0.000 0.921 179 L HN 0.232 nan 8.230 nan 0.000 0.444 180 E N 1.058 121.260 120.200 0.003 0.000 2.147 180 E HA -0.250 4.098 4.350 -0.005 0.000 0.199 180 E C 1.420 178.067 176.600 0.078 0.000 1.005 180 E CA 1.834 58.258 56.400 0.040 0.000 0.810 180 E CB 0.070 29.871 29.700 0.170 0.000 0.736 180 E HN 0.469 nan 8.360 nan 0.000 0.460 181 S N -0.017 115.744 115.700 0.102 0.000 2.624 181 S HA 0.102 4.569 4.470 -0.005 0.000 0.246 181 S C 0.240 174.932 174.600 0.153 0.000 1.072 181 S CA -0.765 57.504 58.200 0.114 0.000 1.045 181 S CB -0.143 63.100 63.200 0.072 0.000 0.851 181 S HN 0.214 nan 8.310 nan 0.000 0.480 182 H N 2.774 121.933 119.070 0.149 0.000 2.732 182 H HA 0.102 4.656 4.556 -0.005 0.000 0.351 182 H C 1.418 176.841 175.328 0.158 0.000 1.090 182 H CA 1.125 57.273 56.048 0.165 0.000 1.431 182 H CB 1.060 30.970 29.762 0.248 0.000 1.447 182 H HN 0.657 nan 8.280 nan 0.000 0.582 183 E N 4.473 124.611 120.200 -0.103 0.000 2.118 183 E HA -0.226 4.121 4.350 -0.005 0.000 0.195 183 E C 1.270 177.950 176.600 0.133 0.000 0.992 183 E CA 1.021 57.420 56.400 -0.002 0.000 0.804 183 E CB -0.109 29.514 29.700 -0.128 0.000 0.741 183 E HN 0.602 nan 8.360 nan 0.000 0.458 184 R N -0.331 120.366 120.500 0.328 0.000 2.357 184 R HA 0.025 4.362 4.340 -0.005 0.000 0.202 184 R C -0.112 176.130 176.300 -0.096 0.000 1.047 184 R CA 0.400 56.523 56.100 0.038 0.000 1.034 184 R CB -0.094 30.169 30.300 -0.062 0.000 0.875 184 R HN 0.136 nan 8.270 nan 0.000 0.473 185 F N 0.406 120.507 119.950 0.250 0.000 2.371 185 F HA 0.309 4.833 4.527 -0.004 0.000 0.343 185 F C -1.617 174.241 175.800 0.097 0.000 1.150 185 F CA -3.009 55.098 58.000 0.179 0.000 1.220 185 F CB 1.421 40.495 39.000 0.123 0.000 1.475 185 F HN -0.215 nan 8.300 nan 0.000 0.521 186 P HA -0.262 nan 4.420 nan 0.000 0.222 186 P C 0.593 177.957 177.300 0.107 0.000 1.159 186 P CA 1.922 65.090 63.100 0.113 0.000 0.920 186 P CB 0.224 31.968 31.700 0.074 0.000 0.793 187 E N -1.384 118.886 120.200 0.117 0.000 2.394 187 E HA 0.155 4.503 4.350 -0.005 0.000 0.191 187 E C -0.081 176.551 176.600 0.053 0.000 1.044 187 E CA -0.252 56.188 56.400 0.067 0.000 0.939 187 E CB 0.019 29.743 29.700 0.039 0.000 1.089 187 E HN 0.147 nan 8.360 nan 0.000 0.456 188 R N -1.763 118.798 120.500 0.102 0.000 4.047 188 R HA -0.132 4.205 4.340 -0.005 0.000 0.412 188 R C -0.974 175.277 176.300 -0.082 0.000 0.241 188 R CA 0.352 56.485 56.100 0.056 0.000 1.313 188 R CB -1.076 29.236 30.300 0.020 0.000 1.148 188 R HN 0.092 nan 8.270 nan 0.000 0.488 189 V N 0.327 120.116 119.914 -0.208 0.000 3.204 189 V HA 0.398 4.515 4.120 -0.005 0.000 0.298 189 V C -1.299 174.608 176.094 -0.312 0.000 1.328 189 V CA -0.900 61.120 62.300 -0.468 0.000 1.035 189 V CB 2.463 33.574 31.823 -1.185 0.000 1.095 189 V HN 0.681 nan 8.190 nan 0.000 0.442 190 N N 3.395 121.878 118.700 -0.361 0.000 2.419 190 N HA 0.560 5.297 4.740 -0.005 0.000 0.264 190 N C -0.276 175.163 175.510 -0.120 0.000 1.031 190 N CA 0.108 53.054 53.050 -0.172 0.000 0.951 190 N CB 1.796 40.158 38.487 -0.208 0.000 1.101 190 N HN 0.877 nan 8.380 nan 0.000 0.488 191 A N 1.879 124.699 122.820 -0.001 0.000 2.260 191 A HA 0.601 4.918 4.320 -0.005 0.000 0.312 191 A C 0.646 178.204 177.584 -0.045 0.000 1.321 191 A CA -0.630 51.365 52.037 -0.070 0.000 0.928 191 A CB 0.238 19.247 19.000 0.014 0.000 1.158 191 A HN 0.571 nan 8.150 nan 0.000 0.542 192 G N 1.011 109.689 108.800 -0.203 0.000 2.371 192 G HA2 0.591 4.548 3.960 -0.005 0.000 0.326 192 G HA3 0.591 4.548 3.960 -0.005 0.000 0.326 192 G C -0.966 173.675 174.900 -0.431 0.000 1.127 192 G CA -0.386 44.630 45.100 -0.139 0.000 0.885 192 G HN 0.452 nan 8.290 nan 0.000 0.477 193 F N 1.559 121.528 119.950 0.032 0.000 2.403 193 F HA 0.462 4.987 4.527 -0.005 0.000 0.355 193 F C 0.387 176.199 175.800 0.021 0.000 1.119 193 F CA -0.779 57.237 58.000 0.026 0.000 1.007 193 F CB 2.184 41.200 39.000 0.028 0.000 1.194 193 F HN 0.307 nan 8.300 nan 0.000 0.443 194 M N 4.561 124.217 119.600 0.093 0.000 2.227 194 M HA 0.414 4.892 4.480 -0.005 0.000 0.335 194 M C -1.260 175.076 176.300 0.060 0.000 1.053 194 M CA -0.372 54.968 55.300 0.068 0.000 0.973 194 M CB 1.592 34.210 32.600 0.030 0.000 1.623 194 M HN 0.661 nan 8.290 nan 0.000 0.434 195 Q N 5.577 125.404 119.800 0.046 0.000 2.347 195 Q HA 0.447 4.784 4.340 -0.005 0.000 0.262 195 Q C -1.500 174.494 176.000 -0.010 0.000 0.980 195 Q CA -0.492 55.323 55.803 0.020 0.000 0.867 195 Q CB 1.169 29.912 28.738 0.009 0.000 1.242 195 Q HN 0.837 nan 8.270 nan 0.000 0.453 196 I N 5.502 126.069 120.570 -0.005 0.000 2.337 196 I HA -0.001 4.167 4.170 -0.005 0.000 0.291 196 I C 0.575 176.667 176.117 -0.042 0.000 1.046 196 I CA -0.271 61.021 61.300 -0.012 0.000 1.324 196 I CB 0.743 38.750 38.000 0.012 0.000 1.409 196 I HN 0.734 nan 8.210 nan 0.000 0.494 197 I N 5.629 126.141 120.570 -0.098 0.000 2.339 197 I HA -0.067 4.100 4.170 -0.005 0.000 0.245 197 I C 0.698 176.795 176.117 -0.033 0.000 1.096 197 I CA 1.036 62.262 61.300 -0.123 0.000 1.408 197 I CB -0.457 37.336 38.000 -0.346 0.000 1.092 197 I HN 0.813 nan 8.210 nan 0.000 0.423 198 N N -2.148 116.557 118.700 0.010 0.000 3.179 198 N HA 0.178 4.915 4.740 -0.005 0.000 0.250 198 N C -0.170 175.378 175.510 0.063 0.000 1.507 198 N CA -0.766 52.311 53.050 0.044 0.000 0.883 198 N CB 0.448 38.973 38.487 0.064 0.000 1.435 198 N HN -0.251 nan 8.380 nan 0.000 0.532 199 K N -0.517 119.918 120.400 0.058 0.000 2.442 199 K HA -0.035 4.282 4.320 -0.005 0.000 0.198 199 K C -0.262 176.385 176.600 0.079 0.000 1.044 199 K CA 1.158 57.482 56.287 0.061 0.000 0.948 199 K CB -0.121 32.407 32.500 0.047 0.000 0.762 199 K HN 0.576 nan 8.250 nan 0.000 0.472 200 E N -0.501 119.758 120.200 0.097 0.000 2.812 200 E HA 0.100 4.448 4.350 -0.005 0.000 0.211 200 E C -0.771 175.927 176.600 0.164 0.000 0.986 200 E CA -0.090 56.372 56.400 0.104 0.000 1.119 200 E CB 0.542 30.285 29.700 0.070 0.000 1.046 200 E HN 0.239 nan 8.360 nan 0.000 0.474 201 H N 0.625 119.718 119.070 0.039 0.000 3.099 201 H HA 0.430 4.984 4.556 -0.004 0.000 0.342 201 H C -1.337 174.014 175.328 0.039 0.000 1.054 201 H CA -0.866 55.205 56.048 0.038 0.000 1.328 201 H CB 1.327 31.109 29.762 0.032 0.000 1.876 201 H HN 0.145 nan 8.280 nan 0.000 0.495 202 I N 0.852 121.548 120.570 0.212 0.000 3.095 202 I HA 0.559 4.726 4.170 -0.005 0.000 0.310 202 I C -1.769 174.371 176.117 0.038 0.000 1.196 202 I CA -1.117 60.199 61.300 0.025 0.000 0.985 202 I CB 2.868 40.906 38.000 0.062 0.000 1.250 202 I HN 0.361 nan 8.210 nan 0.000 0.446 203 K N 2.997 123.392 120.400 -0.009 0.000 2.292 203 K HA 0.721 5.039 4.320 -0.005 0.000 0.257 203 K C -1.581 175.051 176.600 0.053 0.000 0.940 203 K CA -0.706 55.598 56.287 0.028 0.000 0.811 203 K CB 2.646 35.142 32.500 -0.007 0.000 1.120 203 K HN 0.518 nan 8.250 nan 0.000 0.428 204 L N 1.928 123.193 121.223 0.071 0.000 2.388 204 L HA 0.546 4.883 4.340 -0.005 0.000 0.264 204 L C -1.460 175.470 176.870 0.100 0.000 0.998 204 L CA -0.379 54.513 54.840 0.086 0.000 0.817 204 L CB 2.001 44.101 42.059 0.069 0.000 1.338 204 L HN 0.553 nan 8.230 nan 0.000 0.414 205 R N 2.910 123.500 120.500 0.150 0.000 2.574 205 R HA 0.799 5.136 4.340 -0.005 0.000 0.288 205 R C -1.752 174.697 176.300 0.248 0.000 1.004 205 R CA -0.808 55.389 56.100 0.161 0.000 0.895 205 R CB 2.394 32.773 30.300 0.132 0.000 1.191 205 R HN 0.440 nan 8.270 nan 0.000 0.444 206 V N 3.055 123.082 119.914 0.189 0.000 2.604 206 V HA 0.278 4.395 4.120 -0.005 0.000 0.305 206 V C -1.246 174.974 176.094 0.210 0.000 1.043 206 V CA -0.869 61.558 62.300 0.212 0.000 0.888 206 V CB 1.888 33.785 31.823 0.122 0.000 0.995 206 V HN 0.667 nan 8.190 nan 0.000 0.429 207 Y N 3.454 123.853 120.300 0.164 0.000 2.717 207 Y HA 0.438 4.985 4.550 -0.004 0.000 0.329 207 Y C 0.661 176.591 175.900 0.050 0.000 1.017 207 Y CA -0.545 57.621 58.100 0.109 0.000 1.275 207 Y CB 0.420 38.979 38.460 0.165 0.000 1.109 207 Y HN 0.716 nan 8.280 nan 0.000 0.511 208 E N 4.234 124.365 120.200 -0.116 0.000 2.414 208 E HA -0.016 4.331 4.350 -0.005 0.000 0.263 208 E C -0.094 176.452 176.600 -0.090 0.000 1.000 208 E CA -0.257 56.092 56.400 -0.085 0.000 0.914 208 E CB 0.524 30.166 29.700 -0.098 0.000 0.948 208 E HN 0.554 nan 8.360 nan 0.000 0.444 209 R N 1.924 122.395 120.500 -0.048 0.000 2.486 209 R HA -0.075 4.262 4.340 -0.005 0.000 0.303 209 R C 0.924 177.201 176.300 -0.039 0.000 0.958 209 R CA 1.144 57.225 56.100 -0.030 0.000 1.077 209 R CB -0.374 29.876 30.300 -0.083 0.000 0.921 209 R HN 0.836 nan 8.270 nan 0.000 0.406 210 G N 2.413 111.212 108.800 -0.001 0.000 2.196 210 G HA2 -0.397 3.560 3.960 -0.005 0.000 0.268 210 G HA3 -0.397 3.560 3.960 -0.005 0.000 0.268 210 G C 0.492 175.354 174.900 -0.064 0.000 0.975 210 G CA 0.562 45.653 45.100 -0.015 0.000 0.648 210 G HN 0.851 nan 8.290 nan 0.000 0.538 211 A N -1.076 121.661 122.820 -0.138 0.000 2.340 211 A HA 0.700 5.017 4.320 -0.005 0.000 0.213 211 A C 2.107 179.499 177.584 -0.319 0.000 1.299 211 A CA 1.591 53.525 52.037 -0.173 0.000 0.994 211 A CB 0.179 19.101 19.000 -0.130 0.000 1.132 211 A HN 2.526 nan 8.150 nan 0.000 0.519 212 G N 0.120 108.538 108.800 -0.637 0.000 2.632 212 G HA2 -0.179 3.779 3.960 -0.005 0.000 0.224 212 G HA3 -0.179 3.779 3.960 -0.005 0.000 0.224 212 G C -0.200 174.299 174.900 -0.668 0.000 1.341 212 G CA 0.018 44.401 45.100 -1.196 0.000 0.880 212 G HN 0.877 nan 8.290 nan 0.000 0.566 213 E N 0.254 120.198 120.200 -0.427 0.000 2.289 213 E HA 0.561 4.909 4.350 -0.005 0.000 0.278 213 E C 0.877 177.415 176.600 -0.103 0.000 1.032 213 E CA 0.235 56.545 56.400 -0.150 0.000 0.854 213 E CB 0.622 30.309 29.700 -0.022 0.000 1.046 213 E HN 0.957 nan 8.360 nan 0.000 0.409 214 T N 0.922 115.438 114.554 -0.064 0.000 2.724 214 T HA 0.173 4.520 4.350 -0.005 0.000 0.274 214 T C 0.850 175.538 174.700 -0.019 0.000 0.984 214 T CA -0.629 61.441 62.100 -0.049 0.000 1.024 214 T CB 1.330 70.166 68.868 -0.053 0.000 1.320 214 T HN 0.428 nan 8.240 nan 0.000 0.555 215 Q N -0.043 119.747 119.800 -0.016 0.000 2.297 215 Q HA 0.323 4.661 4.340 -0.005 0.000 0.204 215 Q C 0.499 176.513 176.000 0.022 0.000 0.962 215 Q CA 0.932 56.736 55.803 0.001 0.000 0.879 215 Q CB 0.226 28.960 28.738 -0.006 0.000 0.947 215 Q HN 0.867 nan 8.270 nan 0.000 0.462 216 A N -0.492 122.343 122.820 0.025 0.000 2.560 216 A HA 0.342 4.659 4.320 -0.005 0.000 0.300 216 A C -1.516 176.096 177.584 0.047 0.000 1.062 216 A CA -0.701 51.362 52.037 0.044 0.000 0.767 216 A CB 0.668 19.704 19.000 0.061 0.000 1.288 216 A HN 0.138 nan 8.150 nan 0.000 0.396 217 C N 3.135 122.464 119.300 0.048 0.000 2.521 217 C HA 0.622 5.079 4.460 -0.005 0.000 0.291 217 C C 1.646 176.662 174.990 0.043 0.000 1.074 217 C CA 0.376 59.425 59.018 0.051 0.000 1.495 217 C CB -0.590 27.183 27.740 0.055 0.000 1.862 217 C HN 1.510 nan 8.230 nan 0.000 0.418 218 G N 3.290 112.119 108.800 0.049 0.000 2.491 218 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.218 218 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.218 218 G C 1.824 176.719 174.900 -0.009 0.000 1.180 218 G CA 1.595 46.714 45.100 0.031 0.000 0.774 218 G HN 1.090 nan 8.290 nan 0.000 0.562 219 S N 0.671 116.373 115.700 0.004 0.000 2.419 219 S HA 0.017 4.484 4.470 -0.005 0.000 0.235 219 S C 2.406 176.858 174.600 -0.246 0.000 1.019 219 S CA 1.627 59.801 58.200 -0.044 0.000 0.982 219 S CB -0.747 62.519 63.200 0.110 0.000 0.789 219 S HN 0.531 nan 8.310 nan 0.000 0.490 220 G N 1.349 110.082 108.800 -0.111 0.000 2.394 220 G HA2 0.153 4.110 3.960 -0.005 0.000 0.215 220 G HA3 0.153 4.110 3.960 -0.005 0.000 0.215 220 G C 1.676 176.465 174.900 -0.184 0.000 1.165 220 G CA 0.655 45.643 45.100 -0.186 0.000 0.784 220 G HN 0.770 nan 8.290 nan 0.000 0.535 221 A N 0.154 122.920 122.820 -0.090 0.000 1.902 221 A HA -0.081 4.236 4.320 -0.005 0.000 0.217 221 A C 2.590 180.121 177.584 -0.088 0.000 1.181 221 A CA 1.792 53.798 52.037 -0.050 0.000 0.623 221 A CB -1.027 17.972 19.000 -0.002 0.000 0.818 221 A HN 0.418 nan 8.150 nan 0.000 0.443 222 C N -1.007 118.210 119.300 -0.138 0.000 2.413 222 C HA -0.003 4.455 4.460 -0.005 0.000 0.277 222 C C 3.340 178.182 174.990 -0.247 0.000 1.228 222 C CA 0.949 59.865 59.018 -0.171 0.000 1.731 222 C CB -1.432 26.190 27.740 -0.198 0.000 2.042 222 C HN 0.712 nan 8.230 nan 0.000 0.468 223 A N 0.531 123.113 122.820 -0.397 0.000 1.908 223 A HA 0.016 4.333 4.320 -0.005 0.000 0.218 223 A C 2.364 179.831 177.584 -0.196 0.000 1.181 223 A CA 2.305 54.094 52.037 -0.413 0.000 0.627 223 A CB -0.983 17.570 19.000 -0.746 0.000 0.818 223 A HN 0.615 nan 8.150 nan 0.000 0.445 224 A N -0.657 122.074 122.820 -0.149 0.000 1.877 224 A HA -0.020 4.297 4.320 -0.005 0.000 0.216 224 A C 2.238 179.833 177.584 0.019 0.000 1.186 224 A CA 1.871 53.881 52.037 -0.046 0.000 0.620 224 A CB -0.949 18.033 19.000 -0.030 0.000 0.822 224 A HN 0.416 nan 8.150 nan 0.000 0.443 225 V N -0.213 119.712 119.914 0.019 0.000 2.427 225 V HA -0.210 3.907 4.120 -0.005 0.000 0.248 225 V C 3.038 179.226 176.094 0.157 0.000 1.051 225 V CA 1.795 64.149 62.300 0.089 0.000 1.048 225 V CB -1.188 30.690 31.823 0.092 0.000 0.666 225 V HN 0.621 nan 8.190 nan 0.000 0.456 226 A N -0.198 122.667 122.820 0.075 0.000 1.877 226 A HA -0.168 4.149 4.320 -0.005 0.000 0.216 226 A C 2.411 180.263 177.584 0.446 0.000 1.186 226 A CA 2.144 54.258 52.037 0.127 0.000 0.620 226 A CB -0.707 18.122 19.000 -0.286 0.000 0.822 226 A HN 0.322 nan 8.150 nan 0.000 0.443 227 V N -0.126 119.999 119.914 0.352 0.000 2.295 227 V HA -0.179 3.938 4.120 -0.005 0.000 0.246 227 V C 2.829 179.060 176.094 0.228 0.000 1.049 227 V CA 2.022 64.548 62.300 0.376 0.000 1.024 227 V CB -1.400 30.559 31.823 0.227 0.000 0.648 227 V HN 0.624 nan 8.190 nan 0.000 0.447 228 G N -0.390 108.514 108.800 0.173 0.000 2.442 228 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.219 228 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.219 228 G C 1.581 176.570 174.900 0.149 0.000 1.141 228 G CA 1.030 46.207 45.100 0.129 0.000 0.763 228 G HN 0.487 nan 8.290 nan 0.000 0.554 229 I N -0.041 120.666 120.570 0.229 0.000 2.252 229 I HA -0.133 4.034 4.170 -0.005 0.000 0.245 229 I C 2.683 178.913 176.117 0.188 0.000 1.102 229 I CA 1.282 62.725 61.300 0.237 0.000 1.385 229 I CB -0.155 38.090 38.000 0.408 0.000 1.064 229 I HN 0.214 nan 8.210 nan 0.000 0.414 230 M N 0.780 120.523 119.600 0.239 0.000 2.149 230 M HA -0.247 4.230 4.480 -0.005 0.000 0.261 230 M C 1.987 178.292 176.300 0.008 0.000 1.064 230 M CA 1.912 57.245 55.300 0.055 0.000 1.102 230 M CB -0.453 32.042 32.600 -0.175 0.000 1.369 230 M HN 0.149 nan 8.290 nan 0.000 0.408 231 Q N -0.732 119.090 119.800 0.038 0.000 2.444 231 Q HA 0.256 4.593 4.340 -0.005 0.000 0.206 231 Q C 1.068 177.077 176.000 0.014 0.000 0.948 231 Q CA 0.519 56.328 55.803 0.010 0.000 0.946 231 Q CB 0.073 28.818 28.738 0.012 0.000 1.027 231 Q HN 0.790 nan 8.270 nan 0.000 0.513 232 G N 0.753 109.571 108.800 0.030 0.000 2.148 232 G HA2 -0.278 3.680 3.960 -0.005 0.000 0.254 232 G HA3 -0.278 3.680 3.960 -0.005 0.000 0.254 232 G C 0.548 175.464 174.900 0.028 0.000 0.981 232 G CA 0.252 45.365 45.100 0.022 0.000 0.670 232 G HN 0.374 nan 8.290 nan 0.000 0.528 233 L N -0.832 120.415 121.223 0.040 0.000 2.567 233 L HA 0.474 4.811 4.340 -0.005 0.000 0.225 233 L C 1.048 177.949 176.870 0.051 0.000 1.119 233 L CA 0.382 55.245 54.840 0.039 0.000 0.871 233 L CB 0.108 42.189 42.059 0.036 0.000 1.036 233 L HN 0.215 nan 8.230 nan 0.000 0.459 234 L N -1.090 120.173 121.223 0.067 0.000 2.371 234 L HA 0.429 4.766 4.340 -0.005 0.000 0.262 234 L C -0.552 176.364 176.870 0.077 0.000 1.006 234 L CA -0.871 54.017 54.840 0.079 0.000 0.818 234 L CB 1.818 43.940 42.059 0.105 0.000 1.354 234 L HN -0.076 nan 8.230 nan 0.000 0.415 235 N N 0.419 119.161 118.700 0.071 0.000 2.364 235 N HA 0.160 4.897 4.740 -0.005 0.000 0.264 235 N C 0.266 175.823 175.510 0.079 0.000 1.263 235 N CA -0.328 52.756 53.050 0.057 0.000 0.959 235 N CB 0.410 38.923 38.487 0.044 0.000 1.204 235 N HN 0.516 nan 8.380 nan 0.000 0.550 236 N N -0.389 118.344 118.700 0.056 0.000 2.521 236 N HA -0.037 4.700 4.740 -0.005 0.000 0.188 236 N C -0.452 175.121 175.510 0.105 0.000 1.146 236 N CA 0.416 53.512 53.050 0.077 0.000 0.893 236 N CB 0.064 38.555 38.487 0.006 0.000 0.975 236 N HN 0.341 nan 8.380 nan 0.000 0.451 237 N N 0.561 119.312 118.700 0.084 0.000 2.504 237 N HA 0.242 4.979 4.740 -0.005 0.000 0.280 237 N C -1.909 173.649 175.510 0.080 0.000 1.052 237 N CA -0.189 52.910 53.050 0.081 0.000 0.887 237 N CB 1.304 39.820 38.487 0.048 0.000 1.323 237 N HN -0.289 nan 8.380 nan 0.000 0.509 238 V N 2.547 122.517 119.914 0.094 0.000 2.735 238 V HA 0.389 4.506 4.120 -0.005 0.000 0.310 238 V C -0.024 176.117 176.094 0.078 0.000 1.061 238 V CA -0.865 61.490 62.300 0.092 0.000 0.913 238 V CB 2.079 33.970 31.823 0.112 0.000 1.005 238 V HN 0.586 nan 8.190 nan 0.000 0.428 239 Q N 2.551 122.391 119.800 0.066 0.000 2.274 239 Q HA 0.584 4.921 4.340 -0.005 0.000 0.256 239 Q C -1.480 174.592 176.000 0.119 0.000 0.927 239 Q CA -0.328 55.494 55.803 0.032 0.000 0.939 239 Q CB 1.699 30.370 28.738 -0.113 0.000 1.201 239 Q HN 0.625 nan 8.270 nan 0.000 0.426 240 V N 4.342 124.316 119.914 0.099 0.000 2.398 240 V HA 0.231 4.348 4.120 -0.005 0.000 0.286 240 V C -0.778 175.387 176.094 0.118 0.000 1.026 240 V CA -0.790 61.582 62.300 0.121 0.000 0.868 240 V CB 1.710 33.581 31.823 0.080 0.000 0.982 240 V HN 0.770 nan 8.190 nan 0.000 0.443 241 D N 5.391 125.884 120.400 0.155 0.000 2.443 241 D HA 0.490 5.128 4.640 -0.005 0.000 0.221 241 D C -0.088 176.268 176.300 0.094 0.000 1.097 241 D CA 0.023 54.103 54.000 0.133 0.000 0.865 241 D CB 1.425 42.342 40.800 0.194 0.000 1.034 241 D HN 0.324 nan 8.370 nan 0.000 0.511 242 L N 2.764 124.033 121.223 0.076 0.000 2.448 242 L HA 0.306 4.643 4.340 -0.005 0.000 0.258 242 L C -1.064 175.840 176.870 0.056 0.000 1.104 242 L CA -1.908 52.971 54.840 0.064 0.000 0.800 242 L CB 0.760 42.854 42.059 0.059 0.000 1.241 242 L HN 0.087 nan 8.230 nan 0.000 0.472 243 P HA -0.121 nan 4.420 nan 0.000 0.215 243 P C 1.267 178.586 177.300 0.032 0.000 1.153 243 P CA 1.198 64.319 63.100 0.034 0.000 0.853 243 P CB 0.153 31.867 31.700 0.023 0.000 0.788 244 G N -1.687 107.134 108.800 0.035 0.000 2.421 244 G HA2 0.270 4.227 3.960 -0.005 0.000 0.217 244 G HA3 0.270 4.227 3.960 -0.005 0.000 0.217 244 G C 0.734 175.663 174.900 0.048 0.000 1.143 244 G CA 0.866 45.987 45.100 0.036 0.000 0.784 244 G HN 0.596 nan 8.290 nan 0.000 0.541 245 G N -1.633 107.201 108.800 0.056 0.000 2.336 245 G HA2 0.419 4.377 3.960 -0.005 0.000 0.286 245 G HA3 0.419 4.377 3.960 -0.005 0.000 0.286 245 G C -1.319 173.618 174.900 0.062 0.000 1.269 245 G CA 0.021 45.157 45.100 0.060 0.000 0.873 245 G HN 0.372 nan 8.290 nan 0.000 0.494 246 S N -0.669 115.065 115.700 0.057 0.000 2.578 246 S HA 0.856 5.323 4.470 -0.005 0.000 0.301 246 S C -0.477 174.152 174.600 0.048 0.000 1.091 246 S CA -0.503 57.728 58.200 0.051 0.000 1.032 246 S CB 1.416 64.633 63.200 0.029 0.000 1.064 246 S HN 0.573 nan 8.310 nan 0.000 0.508 247 L N 1.999 123.251 121.223 0.049 0.000 2.371 247 L HA 0.605 4.942 4.340 -0.005 0.000 0.262 247 L C -0.773 176.125 176.870 0.046 0.000 1.006 247 L CA -0.629 54.240 54.840 0.048 0.000 0.818 247 L CB 2.132 44.223 42.059 0.053 0.000 1.354 247 L HN 0.574 nan 8.230 nan 0.000 0.415 248 M N 3.364 122.993 119.600 0.048 0.000 2.227 248 M HA 0.551 5.028 4.480 -0.005 0.000 0.335 248 M C -1.569 174.777 176.300 0.075 0.000 1.053 248 M CA -0.464 54.867 55.300 0.052 0.000 0.973 248 M CB 1.183 33.806 32.600 0.039 0.000 1.623 248 M HN 0.326 nan 8.290 nan 0.000 0.434 249 I N 4.278 124.901 120.570 0.088 0.000 2.433 249 I HA 0.443 4.611 4.170 -0.005 0.000 0.292 249 I C -0.713 175.498 176.117 0.157 0.000 1.001 249 I CA -0.382 60.988 61.300 0.117 0.000 1.119 249 I CB 1.731 39.790 38.000 0.098 0.000 1.289 249 I HN 0.782 nan 8.210 nan 0.000 0.438 250 E N 5.367 125.700 120.200 0.221 0.000 2.218 250 E HA 0.392 4.739 4.350 -0.005 0.000 0.263 250 E C -1.761 175.086 176.600 0.413 0.000 0.879 250 E CA -0.619 55.937 56.400 0.260 0.000 0.762 250 E CB 2.658 32.481 29.700 0.206 0.000 1.166 250 E HN 0.482 nan 8.360 nan 0.000 0.415 251 W N 3.217 124.594 121.300 0.129 0.000 3.132 251 W HA 0.299 4.956 4.660 -0.005 0.000 0.337 251 W C -0.813 175.762 176.519 0.094 0.000 1.082 251 W CA -0.703 56.720 57.345 0.131 0.000 1.242 251 W CB 0.850 30.387 29.460 0.128 0.000 1.354 251 W HN 0.465 nan 8.180 nan 0.000 0.461 252 N N 3.611 122.116 118.700 -0.324 0.000 2.370 252 N HA 0.366 5.104 4.740 -0.005 0.000 0.198 252 N C 0.585 175.691 175.510 -0.674 0.000 1.156 252 N CA 0.616 53.359 53.050 -0.512 0.000 0.839 252 N CB 0.345 38.407 38.487 -0.709 0.000 0.989 252 N HN 0.692 nan 8.380 nan 0.000 0.468 253 G N 0.466 108.292 108.800 -1.624 0.000 2.631 253 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.504 253 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.504 253 G C -0.266 174.254 174.900 -0.633 0.000 1.306 253 G CA -0.595 43.585 45.100 -1.533 0.000 0.897 253 G HN 0.297 nan 8.290 nan 0.000 0.520 254 V N -1.063 118.752 119.914 -0.164 0.000 2.720 254 V HA 0.451 4.568 4.120 -0.005 0.000 0.307 254 V C 1.833 177.904 176.094 -0.038 0.000 1.071 254 V CA 1.467 63.865 62.300 0.164 0.000 1.199 254 V CB 0.534 32.413 31.823 0.092 0.000 0.900 254 V HN 3.036 nan 8.190 nan 0.000 0.494 255 G N 2.528 111.333 108.800 0.007 0.000 2.195 255 G HA2 -0.179 3.779 3.960 -0.005 0.000 0.246 255 G HA3 -0.179 3.779 3.960 -0.005 0.000 0.246 255 G C 0.049 174.767 174.900 -0.304 0.000 0.984 255 G CA 0.335 45.317 45.100 -0.197 0.000 0.633 255 G HN 1.208 nan 8.290 nan 0.000 0.525 256 H N 0.830 120.009 119.070 0.182 0.000 2.622 256 H HA 0.524 5.077 4.556 -0.004 0.000 0.363 256 H C -2.460 173.085 175.328 0.361 0.000 1.151 256 H CA -1.375 54.793 56.048 0.200 0.000 1.184 256 H CB 2.442 32.252 29.762 0.079 0.000 1.643 256 H HN 0.197 nan 8.280 nan 0.000 0.531 257 P HA 0.206 nan 4.420 nan 0.000 0.279 257 P C -0.432 176.920 177.300 0.086 0.000 1.252 257 P CA -0.660 62.492 63.100 0.087 0.000 0.811 257 P CB 1.795 33.413 31.700 -0.137 0.000 1.035 258 L N 2.308 123.453 121.223 -0.131 0.000 2.309 258 L HA 0.457 4.794 4.340 -0.005 0.000 0.282 258 L C -0.998 175.713 176.870 -0.265 0.000 1.036 258 L CA -0.784 53.999 54.840 -0.094 0.000 0.806 258 L CB 0.468 42.328 42.059 -0.331 0.000 1.220 258 L HN 0.249 nan 8.230 nan 0.000 0.429 259 Y N 4.911 125.279 120.300 0.112 0.000 2.446 259 Y HA 0.533 5.081 4.550 -0.003 0.000 0.338 259 Y C 0.087 176.020 175.900 0.054 0.000 1.055 259 Y CA -0.641 57.504 58.100 0.075 0.000 1.101 259 Y CB 1.916 40.425 38.460 0.082 0.000 1.221 259 Y HN 0.503 nan 8.280 nan 0.000 0.460 260 M N 2.682 122.395 119.600 0.189 0.000 2.190 260 M HA 0.547 5.024 4.480 -0.005 0.000 0.312 260 M C -1.658 174.713 176.300 0.118 0.000 0.990 260 M CA -0.113 55.257 55.300 0.116 0.000 0.927 260 M CB 1.191 33.828 32.600 0.062 0.000 1.571 260 M HN 0.699 nan 8.290 nan 0.000 0.427 261 T N 3.591 118.202 114.554 0.094 0.000 2.824 261 T HA 0.876 5.223 4.350 -0.005 0.000 0.282 261 T C -0.309 174.423 174.700 0.053 0.000 0.993 261 T CA -0.599 61.544 62.100 0.071 0.000 0.967 261 T CB 1.770 70.673 68.868 0.057 0.000 0.960 261 T HN 0.915 nan 8.240 nan 0.000 0.441 262 G N 1.614 110.441 108.800 0.044 0.000 2.606 262 G HA2 0.607 4.565 3.960 -0.005 0.000 0.300 262 G HA3 0.607 4.565 3.960 -0.005 0.000 0.300 262 G C -1.636 173.279 174.900 0.025 0.000 1.360 262 G CA -0.799 44.324 45.100 0.038 0.000 0.783 262 G HN 0.587 nan 8.290 nan 0.000 0.484 263 E N -0.935 119.280 120.200 0.024 0.000 2.280 263 E HA 0.638 4.985 4.350 -0.005 0.000 0.264 263 E C -0.331 176.257 176.600 -0.019 0.000 1.064 263 E CA -0.625 55.777 56.400 0.003 0.000 0.900 263 E CB 2.010 31.717 29.700 0.010 0.000 1.123 263 E HN 0.749 nan 8.360 nan 0.000 0.418 264 A N 1.183 123.966 122.820 -0.062 0.000 2.459 264 A HA 0.513 4.830 4.320 -0.005 0.000 0.296 264 A C -0.989 176.501 177.584 -0.157 0.000 1.039 264 A CA -0.663 51.307 52.037 -0.112 0.000 0.698 264 A CB 1.716 20.657 19.000 -0.098 0.000 1.261 264 A HN 0.430 nan 8.150 nan 0.000 0.405 265 T N 2.530 116.906 114.554 -0.297 0.000 2.812 265 T HA 0.391 4.738 4.350 -0.005 0.000 0.282 265 T C -0.530 174.068 174.700 -0.169 0.000 0.990 265 T CA -0.286 61.649 62.100 -0.275 0.000 0.960 265 T CB 0.754 69.330 68.868 -0.487 0.000 0.948 265 T HN 0.685 nan 8.240 nan 0.000 0.438 266 H N 3.862 122.862 119.070 -0.117 0.000 2.646 266 H HA 0.351 4.905 4.556 -0.004 0.000 0.325 266 H C 0.060 175.374 175.328 -0.023 0.000 1.075 266 H CA -0.186 55.821 56.048 -0.067 0.000 1.421 266 H CB 0.645 30.373 29.762 -0.056 0.000 1.461 266 H HN 0.623 nan 8.280 nan 0.000 0.525 267 I N 4.835 125.095 120.570 -0.516 0.000 2.900 267 I HA 0.043 4.210 4.170 -0.005 0.000 0.251 267 I C -0.296 175.726 176.117 -0.159 0.000 1.102 267 I CA 0.135 61.317 61.300 -0.196 0.000 1.457 267 I CB 0.299 38.271 38.000 -0.046 0.000 1.285 267 I HN 0.529 nan 8.210 nan 0.000 0.459 268 Y N -1.185 118.860 120.300 -0.423 0.000 2.713 268 Y HA 0.565 5.112 4.550 -0.005 0.000 0.335 268 Y C -2.040 173.765 175.900 -0.158 0.000 1.222 268 Y CA -1.726 56.279 58.100 -0.158 0.000 1.061 268 Y CB 0.517 38.950 38.460 -0.045 0.000 1.314 268 Y HN -0.185 nan 8.280 nan 0.000 0.453 269 D N 0.393 120.904 120.400 0.185 0.000 2.248 269 D HA 0.616 5.253 4.640 -0.005 0.000 0.246 269 D C -0.452 175.805 176.300 -0.073 0.000 1.027 269 D CA -0.101 53.898 54.000 -0.003 0.000 0.853 269 D CB 2.101 42.940 40.800 0.065 0.000 1.243 269 D HN 1.014 nan 8.370 nan 0.000 0.462 270 G N -0.031 108.381 108.800 -0.646 0.000 2.605 270 G HA2 0.611 4.568 3.960 -0.005 0.000 0.296 270 G HA3 0.611 4.568 3.960 -0.005 0.000 0.296 270 G C -1.883 172.777 174.900 -0.399 0.000 1.304 270 G CA -0.707 43.955 45.100 -0.730 0.000 0.941 270 G HN 0.304 nan 8.290 nan 0.000 0.475 271 F N 0.960 120.875 119.950 -0.059 0.000 2.557 271 F HA 0.791 5.315 4.527 -0.005 0.000 0.316 271 F C -1.127 174.833 175.800 0.267 0.000 1.141 271 F CA -1.106 56.971 58.000 0.128 0.000 0.922 271 F CB 1.679 40.720 39.000 0.069 0.000 1.194 271 F HN 0.456 nan 8.300 nan 0.000 0.443 272 I N 5.619 125.867 120.570 -0.538 0.000 2.692 272 I HA 0.402 4.569 4.170 -0.005 0.000 0.293 272 I C -1.225 174.556 176.117 -0.560 0.000 1.200 272 I CA -0.437 60.638 61.300 -0.376 0.000 1.036 272 I CB 2.338 40.335 38.000 -0.005 0.000 1.258 272 I HN 0.767 nan 8.210 nan 0.000 0.421 273 T N 6.167 120.489 114.554 -0.388 0.000 2.744 273 T HA 0.569 4.916 4.350 -0.005 0.000 0.291 273 T C -0.011 174.647 174.700 -0.070 0.000 0.957 273 T CA -0.623 61.355 62.100 -0.202 0.000 1.002 273 T CB 0.760 69.600 68.868 -0.047 0.000 0.919 273 T HN 0.465 nan 8.240 nan 0.000 0.468 274 L N 0.000 121.209 121.223 -0.023 0.000 2.949 274 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 274 L CA 0.000 54.851 54.840 0.019 0.000 0.813 274 L CB 0.000 42.106 42.059 0.079 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502