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 1rtc_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIFPKQYPII NFTTAGATVQ SYTNFIRAVR GRLTTGADVR HEIPVLPNRV DATA SEQUENCE GLPINQRFIL VELSNHAELS VTLALDVTNA YVVGYRAGNS AYFFHPDNQE DATA SEQUENCE DAEAITHLFT DVQNRYTFAF GGNYDRLEQL AGNLRENIEL GNGPLEEAIS DATA SEQUENCE ALYYYSTGGT QLPTLARSFI ICIQMISEAA RFQYIEGEMR TRIRYNRRSA DATA SEQUENCE PDPSVITLEN SWGRLSTAIQ ESNQGAFASP IQLQRRNGSK FSVYDVSILI DATA SEQUENCE PIIALMVYRC APPPSSQF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.320 176.300 0.034 0.000 1.140 0 M CA 0.000 55.301 55.300 0.002 0.000 0.988 0 M CB 0.000 32.606 32.600 0.011 0.000 1.302 1 I N -0.138 120.470 120.570 0.064 0.000 3.264 1 I HA 0.480 3.448 4.170 -2.003 0.000 0.227 1 I C -1.185 175.075 176.117 0.239 0.000 1.290 1 I CA -0.075 61.295 61.300 0.116 0.000 0.734 1 I CB 1.294 39.339 38.000 0.076 0.000 1.745 1 I HN 0.469 nan 8.210 nan 0.000 0.908 2 F N 1.395 121.336 119.950 -0.015 0.000 2.660 2 F HA 0.297 3.622 4.527 -2.004 0.000 0.320 2 F C -2.221 173.564 175.800 -0.026 0.000 1.099 2 F CA -1.464 56.528 58.000 -0.013 0.000 1.061 2 F CB 0.117 39.112 39.000 -0.008 0.000 1.300 2 F HN 0.230 nan 8.300 nan 0.000 0.479 3 P HA -0.119 nan 4.420 nan 0.000 0.032 3 P C -0.810 176.114 177.300 -0.626 0.000 0.557 3 P CA 1.176 63.875 63.100 -0.668 0.000 1.022 3 P CB -0.620 30.662 31.700 -0.697 0.000 1.821 4 K N -1.581 118.577 120.400 -0.402 0.000 7.484 4 K HA -0.199 2.919 4.320 -2.003 0.000 0.590 4 K C 0.147 176.451 176.600 -0.494 0.000 2.588 4 K CA 0.536 56.614 56.287 -0.348 0.000 2.018 4 K CB -0.618 31.701 32.500 -0.302 0.000 2.133 4 K HN 0.255 nan 8.250 nan 0.000 0.239 5 Q N 1.174 120.782 119.800 -0.321 0.000 2.230 5 Q HA 0.489 3.627 4.340 -2.003 0.000 0.248 5 Q C -1.110 174.721 176.000 -0.282 0.000 0.915 5 Q CA -0.216 55.431 55.803 -0.260 0.000 0.900 5 Q CB 0.690 29.387 28.738 -0.068 0.000 1.229 5 Q HN 0.358 nan 8.270 nan 0.000 0.439 6 Y N 1.906 122.260 120.300 0.090 0.000 2.376 6 Y HA 0.424 3.775 4.550 -1.999 0.000 0.325 6 Y C -1.756 174.202 175.900 0.097 0.000 1.199 6 Y CA -2.658 55.501 58.100 0.098 0.000 1.206 6 Y CB 0.371 38.910 38.460 0.132 0.000 1.229 6 Y HN 0.576 nan 8.280 nan 0.000 0.480 7 P HA 0.061 nan 4.420 nan 0.000 0.262 7 P C -0.854 176.559 177.300 0.190 0.000 1.182 7 P CA 0.559 63.764 63.100 0.174 0.000 0.761 7 P CB 0.326 32.111 31.700 0.141 0.000 0.795 8 I N 3.915 124.585 120.570 0.166 0.000 2.404 8 I HA 0.399 3.367 4.170 -2.003 0.000 0.293 8 I C -0.048 176.169 176.117 0.166 0.000 0.992 8 I CA -0.761 60.646 61.300 0.178 0.000 1.149 8 I CB 1.363 39.463 38.000 0.167 0.000 1.315 8 I HN 0.120 nan 8.210 nan 0.000 0.446 9 I N 5.918 126.607 120.570 0.198 0.000 2.509 9 I HA 0.359 3.327 4.170 -2.003 0.000 0.293 9 I C -0.177 176.101 176.117 0.268 0.000 1.020 9 I CA -0.299 61.139 61.300 0.230 0.000 1.088 9 I CB 1.500 39.648 38.000 0.247 0.000 1.267 9 I HN 0.492 nan 8.210 nan 0.000 0.430 10 N N 4.585 123.422 118.700 0.228 0.000 2.417 10 N HA 0.580 4.118 4.740 -2.003 0.000 0.300 10 N C -1.543 174.017 175.510 0.084 0.000 1.102 10 N CA -0.490 52.644 53.050 0.140 0.000 0.886 10 N CB 2.576 41.109 38.487 0.076 0.000 1.203 10 N HN 0.351 nan 8.380 nan 0.000 0.496 11 F N 0.302 120.078 119.950 -0.290 0.000 2.619 11 F HA 0.365 3.693 4.527 -1.999 0.000 0.308 11 F C -0.901 174.726 175.800 -0.288 0.000 1.097 11 F CA -0.407 57.304 58.000 -0.481 0.000 0.953 11 F CB 2.108 40.381 39.000 -1.212 0.000 1.287 11 F HN 0.196 nan 8.300 nan 0.000 0.446 12 T N 2.127 116.067 114.554 -1.024 0.000 2.886 12 T HA 0.363 3.511 4.350 -2.003 0.000 0.292 12 T C 0.575 174.657 174.700 -1.030 0.000 1.012 12 T CA 0.220 61.851 62.100 -0.782 0.000 0.982 12 T CB 1.341 69.942 68.868 -0.445 0.000 1.018 12 T HN 0.824 nan 8.240 nan 0.000 0.451 13 T N 1.335 115.489 114.554 -0.667 0.000 3.081 13 T HA 0.237 3.385 4.350 -2.003 0.000 0.255 13 T C 2.091 176.535 174.700 -0.427 0.000 1.113 13 T CA 0.709 62.537 62.100 -0.453 0.000 1.082 13 T CB -0.156 68.597 68.868 -0.193 0.000 0.939 13 T HN 0.587 nan 8.240 nan 0.000 0.506 14 A N 2.299 124.761 122.820 -0.596 0.000 1.848 14 A HA 0.221 3.339 4.320 -2.003 0.000 0.217 14 A C 2.224 179.463 177.584 -0.575 0.000 1.220 14 A CA 1.563 53.060 52.037 -0.900 0.000 0.645 14 A CB -1.360 17.303 19.000 -0.561 0.000 0.842 14 A HN 0.743 nan 8.150 nan 0.000 0.451 15 G N -1.485 107.110 108.800 -0.341 0.000 4.331 15 G HA2 0.526 3.285 3.960 -2.003 0.000 0.299 15 G HA3 0.526 3.285 3.960 -2.003 0.000 0.299 15 G C 0.234 175.056 174.900 -0.130 0.000 1.158 15 G CA 0.527 45.517 45.100 -0.182 0.000 0.916 15 G HN 0.814 nan 8.290 nan 0.000 0.553 16 A N 0.883 123.603 122.820 -0.167 0.000 2.520 16 A HA 0.596 3.715 4.320 -2.003 0.000 0.235 16 A C 0.964 178.556 177.584 0.015 0.000 1.065 16 A CA 0.997 52.996 52.037 -0.063 0.000 0.764 16 A CB 0.188 19.184 19.000 -0.005 0.000 1.002 16 A HN 0.946 nan 8.150 nan 0.000 0.502 17 T N -2.325 112.274 114.554 0.075 0.000 2.778 17 T HA 0.419 3.568 4.350 -2.003 0.000 0.293 17 T C 0.702 175.461 174.700 0.098 0.000 1.144 17 T CA 0.033 62.164 62.100 0.052 0.000 1.010 17 T CB 0.623 69.512 68.868 0.035 0.000 1.325 17 T HN 0.518 nan 8.240 nan 0.000 0.515 18 V N 1.191 121.140 119.914 0.057 0.000 2.688 18 V HA -0.151 2.768 4.120 -2.003 0.000 0.256 18 V C 2.788 178.971 176.094 0.147 0.000 1.084 18 V CA 2.183 64.541 62.300 0.096 0.000 1.103 18 V CB -0.816 31.023 31.823 0.027 0.000 0.688 18 V HN 0.882 nan 8.190 nan 0.000 0.480 19 Q N 0.143 120.013 119.800 0.117 0.000 1.961 19 Q HA -0.148 2.990 4.340 -2.003 0.000 0.197 19 Q C 2.445 178.544 176.000 0.164 0.000 0.977 19 Q CA 1.978 57.848 55.803 0.112 0.000 0.830 19 Q CB -0.223 28.561 28.738 0.075 0.000 0.896 19 Q HN 0.622 nan 8.270 nan 0.000 0.437 20 S N 0.739 116.555 115.700 0.192 0.000 2.406 20 S HA -0.264 3.004 4.470 -2.003 0.000 0.242 20 S C 1.723 176.590 174.600 0.445 0.000 1.079 20 S CA 2.021 60.401 58.200 0.300 0.000 1.133 20 S CB -0.982 62.398 63.200 0.300 0.000 1.005 20 S HN 0.514 nan 8.310 nan 0.000 0.443 21 Y N 2.442 122.918 120.300 0.293 0.000 2.114 21 Y HA -0.165 3.179 4.550 -2.010 0.000 0.284 21 Y C 2.734 178.695 175.900 0.101 0.000 1.143 21 Y CA 1.735 59.925 58.100 0.149 0.000 1.135 21 Y CB -1.174 37.340 38.460 0.090 0.000 0.980 21 Y HN 0.227 nan 8.280 nan 0.000 0.499 22 T N 0.863 115.459 114.554 0.070 0.000 2.708 22 T HA -0.185 2.963 4.350 -2.003 0.000 0.266 22 T C 1.626 176.301 174.700 -0.042 0.000 1.037 22 T CA 1.647 63.718 62.100 -0.049 0.000 1.146 22 T CB -0.366 68.524 68.868 0.037 0.000 0.865 22 T HN 0.324 nan 8.240 nan 0.000 0.435 23 N N 0.785 119.518 118.700 0.055 0.000 2.223 23 N HA -0.028 3.510 4.740 -2.003 0.000 0.185 23 N C 1.441 177.007 175.510 0.094 0.000 1.016 23 N CA 0.667 53.759 53.050 0.070 0.000 0.863 23 N CB -0.522 38.033 38.487 0.114 0.000 0.983 23 N HN 0.380 nan 8.380 nan 0.000 0.429 24 F N 1.666 121.580 119.950 -0.060 0.000 2.084 24 F HA -0.011 3.312 4.527 -2.007 0.000 0.296 24 F C 1.929 177.607 175.800 -0.204 0.000 1.111 24 F CA 0.965 58.904 58.000 -0.103 0.000 1.224 24 F CB -0.283 38.607 39.000 -0.183 0.000 0.991 24 F HN -0.137 nan 8.300 nan 0.000 0.471 25 I N 0.631 120.837 120.570 -0.607 0.000 2.252 25 I HA -0.223 2.746 4.170 -2.003 0.000 0.245 25 I C 2.461 178.353 176.117 -0.376 0.000 1.102 25 I CA 1.302 62.198 61.300 -0.674 0.000 1.385 25 I CB -1.281 36.349 38.000 -0.617 0.000 1.064 25 I HN 0.204 nan 8.210 nan 0.000 0.414 26 R N 0.674 121.039 120.500 -0.225 0.000 2.115 26 R HA -0.068 3.071 4.340 -2.003 0.000 0.230 26 R C 2.432 178.662 176.300 -0.116 0.000 1.111 26 R CA 1.350 57.370 56.100 -0.132 0.000 0.976 26 R CB -0.311 29.946 30.300 -0.072 0.000 0.870 26 R HN 0.356 nan 8.270 nan 0.000 0.445 27 A N 0.441 123.201 122.820 -0.101 0.000 1.902 27 A HA -0.128 2.990 4.320 -2.003 0.000 0.217 27 A C 2.293 179.813 177.584 -0.105 0.000 1.181 27 A CA 1.377 53.381 52.037 -0.055 0.000 0.623 27 A CB -0.561 18.451 19.000 0.020 0.000 0.818 27 A HN 0.133 nan 8.150 nan 0.000 0.443 28 V N -0.456 119.316 119.914 -0.237 0.000 2.295 28 V HA -0.244 2.674 4.120 -2.003 0.000 0.246 28 V C 2.685 178.681 176.094 -0.163 0.000 1.049 28 V CA 2.427 64.577 62.300 -0.249 0.000 1.024 28 V CB -0.681 30.814 31.823 -0.545 0.000 0.648 28 V HN 0.565 nan 8.190 nan 0.000 0.447 29 R N 0.246 120.647 120.500 -0.165 0.000 2.091 29 R HA -0.117 3.021 4.340 -2.003 0.000 0.238 29 R C 2.287 178.555 176.300 -0.053 0.000 1.136 29 R CA 1.623 57.665 56.100 -0.097 0.000 0.959 29 R CB -0.997 29.248 30.300 -0.091 0.000 0.856 29 R HN 0.567 nan 8.270 nan 0.000 0.437 30 G N -0.303 108.467 108.800 -0.050 0.000 2.422 30 G HA2 -0.207 2.552 3.960 -2.003 0.000 0.218 30 G HA3 -0.207 2.552 3.960 -2.003 0.000 0.218 30 G C 1.254 176.148 174.900 -0.009 0.000 1.140 30 G CA 0.270 45.357 45.100 -0.021 0.000 0.775 30 G HN 0.157 nan 8.290 nan 0.000 0.545 31 R N -0.229 120.265 120.500 -0.011 0.000 2.276 31 R HA 0.245 3.383 4.340 -2.003 0.000 0.196 31 R C 2.049 178.355 176.300 0.010 0.000 0.961 31 R CA 0.119 56.225 56.100 0.011 0.000 1.024 31 R CB -0.158 30.160 30.300 0.029 0.000 0.940 31 R HN 0.401 nan 8.270 nan 0.000 0.480 32 L N 0.250 121.471 121.223 -0.002 0.000 2.477 32 L HA 0.077 3.215 4.340 -2.003 0.000 0.220 32 L C 0.460 177.334 176.870 0.008 0.000 1.106 32 L CA 0.502 55.344 54.840 0.003 0.000 0.851 32 L CB 0.195 42.254 42.059 -0.001 0.000 0.994 32 L HN 0.001 nan 8.230 nan 0.000 0.462 33 T N -3.487 111.072 114.554 0.007 0.000 2.841 33 T HA 0.266 3.415 4.350 -2.003 0.000 0.285 33 T C 0.383 175.089 174.700 0.010 0.000 0.991 33 T CA -0.604 61.504 62.100 0.013 0.000 0.966 33 T CB 1.379 70.260 68.868 0.020 0.000 0.962 33 T HN 0.018 nan 8.240 nan 0.000 0.438 34 T N 1.167 115.726 114.554 0.008 0.000 3.792 34 T HA 0.463 3.611 4.350 -2.003 0.000 0.233 34 T C 1.722 176.428 174.700 0.011 0.000 0.860 34 T CA -0.140 61.964 62.100 0.006 0.000 0.915 34 T CB -1.055 67.811 68.868 -0.002 0.000 1.216 34 T HN 1.444 nan 8.240 nan 0.000 0.664 35 G N 1.752 110.560 108.800 0.014 0.000 4.610 35 G HA2 -0.249 2.509 3.960 -2.003 0.000 0.323 35 G HA3 -0.249 2.509 3.960 -2.003 0.000 0.323 35 G C 0.510 175.423 174.900 0.022 0.000 1.377 35 G CA -0.018 45.093 45.100 0.017 0.000 1.023 35 G HN 1.447 nan 8.290 nan 0.000 0.755 36 A N 0.977 123.812 122.820 0.025 0.000 3.056 36 A HA 0.581 3.699 4.320 -2.003 0.000 0.328 36 A C -0.427 177.178 177.584 0.035 0.000 1.233 36 A CA 0.797 52.852 52.037 0.030 0.000 0.965 36 A CB 0.272 19.292 19.000 0.034 0.000 1.123 36 A HN 0.635 nan 8.150 nan 0.000 0.502 37 D N 1.586 122.010 120.400 0.040 0.000 2.453 37 D HA 0.475 3.913 4.640 -2.003 0.000 0.238 37 D C -1.247 175.073 176.300 0.033 0.000 1.088 37 D CA -0.106 53.924 54.000 0.050 0.000 0.854 37 D CB 1.316 42.171 40.800 0.093 0.000 1.076 37 D HN 0.101 nan 8.370 nan 0.000 0.533 38 V N 4.398 124.318 119.914 0.010 0.000 2.525 38 V HA 0.511 3.429 4.120 -2.003 0.000 0.299 38 V C -0.218 175.850 176.094 -0.043 0.000 1.034 38 V CA -0.827 61.472 62.300 -0.002 0.000 0.863 38 V CB 1.819 33.645 31.823 0.005 0.000 0.999 38 V HN 0.371 nan 8.190 nan 0.000 0.423 39 R N 2.557 123.028 120.500 -0.048 0.000 2.513 39 R HA 0.548 3.686 4.340 -2.003 0.000 0.301 39 R C 0.263 176.514 176.300 -0.082 0.000 0.968 39 R CA -0.496 55.525 56.100 -0.132 0.000 0.872 39 R CB 0.428 30.685 30.300 -0.071 0.000 1.177 39 R HN 0.848 nan 8.270 nan 0.000 0.444 40 H N 3.965 123.033 119.070 -0.003 0.000 2.404 40 H HA -0.273 3.081 4.556 -2.003 0.000 0.323 40 H C -0.283 175.057 175.328 0.020 0.000 1.029 40 H CA 1.328 57.382 56.048 0.010 0.000 1.111 40 H CB -0.870 28.907 29.762 0.025 0.000 1.524 40 H HN 0.913 nan 8.280 nan 0.000 0.394 41 E N -2.535 117.705 120.200 0.066 0.000 4.086 41 E HA -0.234 2.914 4.350 -2.003 0.000 0.363 41 E C 0.125 176.763 176.600 0.062 0.000 0.616 41 E CA 1.238 57.672 56.400 0.056 0.000 1.293 41 E CB -0.788 28.951 29.700 0.066 0.000 1.747 41 E HN 0.565 nan 8.360 nan 0.000 0.405 42 I N 2.015 122.633 120.570 0.079 0.000 2.331 42 I HA 0.263 3.231 4.170 -2.003 0.000 0.292 42 I C -2.310 173.838 176.117 0.051 0.000 0.998 42 I CA -2.109 59.235 61.300 0.073 0.000 1.267 42 I CB 0.807 38.863 38.000 0.093 0.000 1.386 42 I HN -0.232 nan 8.210 nan 0.000 0.476 43 P HA 0.148 nan 4.420 nan 0.000 0.275 43 P C -0.724 176.605 177.300 0.049 0.000 1.228 43 P CA -0.154 62.972 63.100 0.043 0.000 0.786 43 P CB 0.897 32.622 31.700 0.042 0.000 0.927 44 V N 3.235 123.180 119.914 0.052 0.000 2.850 44 V HA 0.424 3.343 4.120 -2.003 0.000 0.315 44 V C 0.184 176.331 176.094 0.088 0.000 1.064 44 V CA -0.700 61.640 62.300 0.066 0.000 0.979 44 V CB 1.710 33.578 31.823 0.075 0.000 1.039 44 V HN 0.363 nan 8.190 nan 0.000 0.452 45 L N 4.412 125.696 121.223 0.103 0.000 2.332 45 L HA 0.708 3.846 4.340 -2.003 0.000 0.269 45 L C -2.286 174.616 176.870 0.054 0.000 1.016 45 L CA -1.965 52.925 54.840 0.083 0.000 0.809 45 L CB 1.873 44.009 42.059 0.129 0.000 1.280 45 L HN 0.469 nan 8.230 nan 0.000 0.447 46 P HA 0.021 nan 4.420 nan 0.000 0.268 46 P C -1.010 176.193 177.300 -0.162 0.000 1.204 46 P CA -0.176 62.868 63.100 -0.094 0.000 0.768 46 P CB 0.366 32.015 31.700 -0.084 0.000 0.842 47 N N 2.622 121.101 118.700 -0.369 0.000 2.479 47 N HA -0.045 3.494 4.740 -2.003 0.000 0.257 47 N C 1.254 176.618 175.510 -0.243 0.000 1.232 47 N CA -0.107 52.663 53.050 -0.467 0.000 0.920 47 N CB 0.407 38.361 38.487 -0.887 0.000 1.105 47 N HN 0.374 nan 8.380 nan 0.000 0.444 48 R N 2.618 123.020 120.500 -0.163 0.000 2.193 48 R HA -0.014 3.125 4.340 -2.003 0.000 0.213 48 R C 0.815 177.046 176.300 -0.114 0.000 1.055 48 R CA 0.884 56.915 56.100 -0.115 0.000 0.995 48 R CB -0.258 30.000 30.300 -0.071 0.000 0.893 48 R HN 0.488 nan 8.270 nan 0.000 0.459 49 V N 0.245 120.086 119.914 -0.123 0.000 2.358 49 V HA -0.069 2.850 4.120 -2.003 0.000 0.246 49 V C 1.752 177.792 176.094 -0.090 0.000 1.047 49 V CA 1.870 64.114 62.300 -0.093 0.000 1.035 49 V CB -0.425 31.348 31.823 -0.083 0.000 0.658 49 V HN 0.558 nan 8.190 nan 0.000 0.452 50 G N -0.062 108.675 108.800 -0.106 0.000 4.757 50 G HA2 0.480 3.238 3.960 -2.003 0.000 0.303 50 G HA3 0.480 3.238 3.960 -2.003 0.000 0.303 50 G C -0.749 174.094 174.900 -0.096 0.000 1.318 50 G CA -0.142 44.906 45.100 -0.087 0.000 1.020 50 G HN 0.215 nan 8.290 nan 0.000 0.589 51 L N 2.432 123.590 121.223 -0.108 0.000 2.272 51 L HA 0.627 3.765 4.340 -2.003 0.000 0.289 51 L C -2.114 174.690 176.870 -0.111 0.000 1.032 51 L CA -2.271 52.501 54.840 -0.114 0.000 0.810 51 L CB 1.690 43.667 42.059 -0.136 0.000 1.205 51 L HN -0.007 nan 8.230 nan 0.000 0.422 52 P HA 0.284 nan 4.420 nan 0.000 0.288 52 P C 0.891 178.125 177.300 -0.110 0.000 1.267 52 P CA -0.568 62.473 63.100 -0.099 0.000 0.815 52 P CB 1.169 32.818 31.700 -0.085 0.000 0.989 53 I N 1.197 121.684 120.570 -0.138 0.000 2.290 53 I HA -0.327 2.641 4.170 -2.003 0.000 0.253 53 I C 1.769 177.892 176.117 0.010 0.000 1.112 53 I CA 1.697 62.917 61.300 -0.134 0.000 1.377 53 I CB -1.740 36.059 38.000 -0.334 0.000 1.060 53 I HN 0.408 nan 8.210 nan 0.000 0.428 54 N N 0.968 119.644 118.700 -0.041 0.000 2.515 54 N HA -0.130 3.408 4.740 -2.003 0.000 0.185 54 N C 1.376 176.941 175.510 0.091 0.000 1.109 54 N CA 0.539 53.586 53.050 -0.005 0.000 0.903 54 N CB -0.206 38.190 38.487 -0.151 0.000 0.969 54 N HN 0.627 nan 8.380 nan 0.000 0.450 55 Q N -0.274 119.550 119.800 0.041 0.000 2.247 55 Q HA 0.237 3.376 4.340 -2.003 0.000 0.211 55 Q C 1.526 177.505 176.000 -0.034 0.000 0.861 55 Q CA -0.389 55.426 55.803 0.020 0.000 0.949 55 Q CB 0.617 29.336 28.738 -0.031 0.000 1.115 55 Q HN 0.204 nan 8.270 nan 0.000 0.507 56 R N -0.158 120.279 120.500 -0.106 0.000 2.119 56 R HA 0.070 3.209 4.340 -2.003 0.000 0.222 56 R C -0.067 175.802 176.300 -0.718 0.000 1.088 56 R CA 0.916 56.731 56.100 -0.474 0.000 0.984 56 R CB 0.385 30.274 30.300 -0.686 0.000 0.884 56 R HN 0.056 nan 8.270 nan 0.000 0.447 57 F N -1.405 118.448 119.950 -0.162 0.000 2.679 57 F HA 0.463 3.786 4.527 -2.007 0.000 0.341 57 F C -0.186 175.545 175.800 -0.114 0.000 1.095 57 F CA -1.117 56.730 58.000 -0.254 0.000 1.004 57 F CB 0.815 39.470 39.000 -0.574 0.000 1.388 57 F HN -0.326 nan 8.300 nan 0.000 0.505 58 I N 1.002 121.672 120.570 0.166 0.000 2.865 58 I HA 0.544 3.512 4.170 -2.003 0.000 0.302 58 I C -1.593 174.621 176.117 0.162 0.000 1.140 58 I CA -0.563 60.831 61.300 0.158 0.000 1.021 58 I CB 2.048 40.117 38.000 0.115 0.000 1.233 58 I HN 0.255 nan 8.210 nan 0.000 0.427 59 L N 5.428 126.769 121.223 0.196 0.000 2.354 59 L HA 0.738 3.876 4.340 -2.003 0.000 0.269 59 L C -0.942 176.071 176.870 0.239 0.000 1.005 59 L CA -0.775 54.204 54.840 0.232 0.000 0.819 59 L CB 2.017 44.239 42.059 0.272 0.000 1.311 59 L HN 0.224 nan 8.230 nan 0.000 0.423 60 V N 2.260 122.329 119.914 0.258 0.000 2.488 60 V HA 0.344 3.262 4.120 -2.003 0.000 0.293 60 V C -0.384 175.850 176.094 0.232 0.000 1.027 60 V CA -0.728 61.736 62.300 0.273 0.000 0.862 60 V CB 1.835 33.843 31.823 0.307 0.000 1.008 60 V HN 0.748 nan 8.190 nan 0.000 0.428 61 E N 4.065 124.378 120.200 0.188 0.000 2.227 61 E HA 0.539 3.687 4.350 -2.003 0.000 0.282 61 E C -1.595 175.049 176.600 0.073 0.000 1.015 61 E CA -0.674 55.799 56.400 0.122 0.000 0.823 61 E CB 1.338 31.098 29.700 0.099 0.000 1.081 61 E HN 0.378 nan 8.360 nan 0.000 0.396 62 L N 3.109 124.359 121.223 0.045 0.000 2.349 62 L HA 0.369 3.507 4.340 -2.003 0.000 0.278 62 L C -0.871 175.969 176.870 -0.051 0.000 0.996 62 L CA -0.293 54.549 54.840 0.003 0.000 0.825 62 L CB 1.836 43.924 42.059 0.048 0.000 1.243 62 L HN 0.418 nan 8.230 nan 0.000 0.412 63 S N 2.217 117.847 115.700 -0.117 0.000 2.568 63 S HA 0.681 3.949 4.470 -2.003 0.000 0.293 63 S C -0.675 173.818 174.600 -0.178 0.000 1.089 63 S CA -0.908 57.207 58.200 -0.142 0.000 0.945 63 S CB 2.079 65.195 63.200 -0.142 0.000 1.077 63 S HN 0.477 nan 8.310 nan 0.000 0.485 64 N N 0.312 118.917 118.700 -0.157 0.000 2.443 64 N HA 0.365 3.904 4.740 -2.003 0.000 0.293 64 N C 1.086 176.533 175.510 -0.105 0.000 1.159 64 N CA -0.666 52.312 53.050 -0.119 0.000 0.904 64 N CB 0.449 38.889 38.487 -0.078 0.000 1.214 64 N HN 0.629 nan 8.380 nan 0.000 0.513 65 H N 0.753 119.756 119.070 -0.111 0.000 2.375 65 H HA -0.209 3.144 4.556 -2.004 0.000 0.289 65 H C 0.137 175.417 175.328 -0.080 0.000 1.121 65 H CA 1.876 57.869 56.048 -0.091 0.000 1.207 65 H CB 0.229 29.950 29.762 -0.070 0.000 1.355 65 H HN 0.495 nan 8.280 nan 0.000 0.486 66 A N 1.366 124.227 122.820 0.068 0.000 3.290 66 A HA 0.197 3.315 4.320 -2.003 0.000 0.297 66 A C 0.369 177.920 177.584 -0.055 0.000 1.285 66 A CA -0.192 51.850 52.037 0.008 0.000 1.060 66 A CB -0.191 18.817 19.000 0.014 0.000 1.114 66 A HN 0.334 nan 8.150 nan 0.000 0.601 67 E N 0.071 120.227 120.200 -0.074 0.000 1.323 67 E HA -0.144 3.004 4.350 -2.003 0.000 0.168 67 E C -0.369 176.120 176.600 -0.185 0.000 0.945 67 E CA 0.796 57.129 56.400 -0.112 0.000 0.445 67 E CB -1.297 28.358 29.700 -0.076 0.000 1.045 67 E HN 0.767 nan 8.360 nan 0.000 0.249 68 L N 0.064 121.113 121.223 -0.290 0.000 2.362 68 L HA 0.802 3.940 4.340 -2.003 0.000 0.275 68 L C -0.449 176.154 176.870 -0.446 0.000 0.998 68 L CA -0.578 53.911 54.840 -0.586 0.000 0.820 68 L CB 2.293 43.845 42.059 -0.845 0.000 1.270 68 L HN 0.112 nan 8.230 nan 0.000 0.415 69 S N 1.664 117.164 115.700 -0.333 0.000 2.632 69 S HA 0.939 4.207 4.470 -2.003 0.000 0.289 69 S C -0.704 173.900 174.600 0.006 0.000 1.115 69 S CA -0.827 57.294 58.200 -0.132 0.000 0.889 69 S CB 1.994 65.153 63.200 -0.067 0.000 1.116 69 S HN 0.675 nan 8.310 nan 0.000 0.486 70 V N 0.590 120.535 119.914 0.052 0.000 3.001 70 V HA 0.754 3.673 4.120 -2.003 0.000 0.314 70 V C -0.832 175.332 176.094 0.117 0.000 1.099 70 V CA -0.429 61.954 62.300 0.138 0.000 0.989 70 V CB 2.637 34.530 31.823 0.117 0.000 1.040 70 V HN 1.114 nan 8.190 nan 0.000 0.434 71 T N 4.572 119.202 114.554 0.125 0.000 2.847 71 T HA 0.565 3.713 4.350 -2.003 0.000 0.291 71 T C -0.956 173.874 174.700 0.217 0.000 0.998 71 T CA -0.268 61.917 62.100 0.141 0.000 0.967 71 T CB 1.142 70.052 68.868 0.070 0.000 0.954 71 T HN 0.250 nan 8.240 nan 0.000 0.441 72 L N 3.088 124.479 121.223 0.280 0.000 2.309 72 L HA 0.776 3.915 4.340 -2.003 0.000 0.282 72 L C 0.135 177.219 176.870 0.357 0.000 1.036 72 L CA -0.364 54.669 54.840 0.321 0.000 0.806 72 L CB 1.174 43.388 42.059 0.258 0.000 1.220 72 L HN 0.797 nan 8.230 nan 0.000 0.429 73 A N 4.587 127.621 122.820 0.357 0.000 2.276 73 A HA 0.736 3.855 4.320 -2.003 0.000 0.316 73 A C -1.089 176.626 177.584 0.219 0.000 1.229 73 A CA -0.453 51.713 52.037 0.214 0.000 0.851 73 A CB 0.444 19.438 19.000 -0.012 0.000 1.165 73 A HN 0.497 nan 8.150 nan 0.000 0.513 74 L N 1.978 123.333 121.223 0.220 0.000 2.325 74 L HA 0.408 3.546 4.340 -2.003 0.000 0.278 74 L C 0.124 177.156 176.870 0.271 0.000 1.023 74 L CA -0.196 54.772 54.840 0.212 0.000 0.811 74 L CB 1.556 43.695 42.059 0.134 0.000 1.249 74 L HN 0.678 nan 8.230 nan 0.000 0.431 75 D N 1.362 121.904 120.400 0.237 0.000 2.225 75 D HA 0.105 3.543 4.640 -2.003 0.000 0.248 75 D C 0.797 177.111 176.300 0.025 0.000 1.096 75 D CA -0.081 53.996 54.000 0.129 0.000 0.863 75 D CB 2.086 42.972 40.800 0.145 0.000 1.156 75 D HN 0.257 nan 8.370 nan 0.000 0.450 76 V N 3.445 123.310 119.914 -0.081 0.000 2.759 76 V HA -0.187 2.731 4.120 -2.003 0.000 0.256 76 V C 2.254 178.341 176.094 -0.010 0.000 1.080 76 V CA 2.361 64.637 62.300 -0.041 0.000 1.101 76 V CB -0.342 31.429 31.823 -0.086 0.000 0.698 76 V HN 0.779 nan 8.190 nan 0.000 0.477 77 T N -1.495 113.047 114.554 -0.021 0.000 3.088 77 T HA -0.002 3.146 4.350 -2.003 0.000 0.259 77 T C 0.937 175.707 174.700 0.117 0.000 1.122 77 T CA 0.934 63.045 62.100 0.018 0.000 1.095 77 T CB -0.213 68.636 68.868 -0.032 0.000 0.930 77 T HN 0.653 nan 8.240 nan 0.000 0.508 78 N N -0.166 118.634 118.700 0.166 0.000 2.162 78 N HA 0.376 3.915 4.740 -2.003 0.000 0.232 78 N C 0.825 176.442 175.510 0.178 0.000 1.361 78 N CA 0.158 53.395 53.050 0.311 0.000 0.786 78 N CB -0.195 38.460 38.487 0.280 0.000 1.290 78 N HN 0.352 nan 8.380 nan 0.000 0.505 79 A N -0.903 121.979 122.820 0.103 0.000 2.822 79 A HA -0.313 2.805 4.320 -2.003 0.000 0.279 79 A C -0.140 177.476 177.584 0.054 0.000 1.356 79 A CA 1.257 53.312 52.037 0.030 0.000 0.961 79 A CB -2.623 16.332 19.000 -0.076 0.000 0.977 79 A HN 0.633 nan 8.150 nan 0.000 0.650 80 Y N -1.044 119.250 120.300 -0.010 0.000 2.301 80 Y HA 0.446 3.757 4.550 -2.065 0.000 0.325 80 Y C 0.769 176.734 175.900 0.109 0.000 1.203 80 Y CA 0.065 58.174 58.100 0.015 0.000 1.255 80 Y CB 1.108 39.564 38.460 -0.007 0.000 1.232 80 Y HN 0.153 nan 8.280 nan 0.000 0.501 81 V N 6.460 126.333 119.914 -0.068 0.000 2.485 81 V HA -0.047 2.872 4.120 -2.003 0.000 0.287 81 V C 0.765 177.083 176.094 0.375 0.000 1.022 81 V CA 0.669 63.056 62.300 0.144 0.000 1.067 81 V CB 0.420 32.294 31.823 0.085 0.000 0.967 81 V HN 0.816 nan 8.190 nan 0.000 0.479 82 V N 2.331 122.462 119.914 0.362 0.000 3.565 82 V HA 0.731 3.650 4.120 -2.003 0.000 0.260 82 V C 0.775 177.051 176.094 0.304 0.000 1.231 82 V CA 0.955 63.501 62.300 0.411 0.000 1.100 82 V CB -0.170 31.885 31.823 0.387 0.000 0.807 82 V HN 1.054 nan 8.190 nan 0.000 0.454 83 G N -0.299 108.590 108.800 0.148 0.000 2.315 83 G HA2 0.512 3.270 3.960 -2.003 0.000 0.294 83 G HA3 0.512 3.270 3.960 -2.003 0.000 0.294 83 G C -1.636 173.346 174.900 0.137 0.000 1.300 83 G CA -0.097 44.945 45.100 -0.097 0.000 0.843 83 G HN 1.107 nan 8.290 nan 0.000 0.527 84 Y N -1.310 118.887 120.300 -0.172 0.000 2.725 84 Y HA 0.885 4.236 4.550 -2.000 0.000 0.333 84 Y C -0.959 174.683 175.900 -0.431 0.000 1.242 84 Y CA -1.564 56.459 58.100 -0.128 0.000 1.059 84 Y CB 1.443 39.939 38.460 0.060 0.000 1.306 84 Y HN 0.773 nan 8.280 nan 0.000 0.454 85 R N 2.176 122.268 120.500 -0.679 0.000 2.561 85 R HA 0.913 4.051 4.340 -2.003 0.000 0.297 85 R C -1.938 174.213 176.300 -0.249 0.000 0.969 85 R CA -0.743 54.917 56.100 -0.734 0.000 0.879 85 R CB 1.797 31.512 30.300 -0.975 0.000 1.178 85 R HN 1.212 nan 8.270 nan 0.000 0.445 86 A N 2.663 125.393 122.820 -0.150 0.000 2.422 86 A HA 0.706 3.825 4.320 -2.003 0.000 0.302 86 A C 0.393 177.932 177.584 -0.075 0.000 1.041 86 A CA -0.014 52.052 52.037 0.048 0.000 0.708 86 A CB 1.507 20.613 19.000 0.177 0.000 1.257 86 A HN 1.100 nan 8.150 nan 0.000 0.414 87 G N 1.813 110.593 108.800 -0.033 0.000 2.602 87 G HA2 -0.332 2.426 3.960 -2.003 0.000 0.310 87 G HA3 -0.332 2.426 3.960 -2.003 0.000 0.310 87 G C 0.630 175.488 174.900 -0.070 0.000 1.183 87 G CA 1.108 46.166 45.100 -0.070 0.000 0.979 87 G HN 1.353 nan 8.290 nan 0.000 0.545 88 N N 0.794 119.441 118.700 -0.088 0.000 2.143 88 N HA 0.348 3.886 4.740 -2.003 0.000 0.222 88 N C -0.082 175.362 175.510 -0.110 0.000 1.264 88 N CA 0.926 53.927 53.050 -0.081 0.000 0.897 88 N CB 0.660 39.113 38.487 -0.057 0.000 1.092 88 N HN 0.628 nan 8.380 nan 0.000 0.516 89 S N -0.471 115.145 115.700 -0.140 0.000 2.648 89 S HA 0.894 4.163 4.470 -2.003 0.000 0.305 89 S C -0.697 173.646 174.600 -0.428 0.000 1.094 89 S CA -0.826 57.253 58.200 -0.201 0.000 0.983 89 S CB 2.264 65.415 63.200 -0.082 0.000 1.101 89 S HN 0.194 nan 8.310 nan 0.000 0.514 90 A N 1.043 123.511 122.820 -0.588 0.000 2.449 90 A HA 0.777 3.895 4.320 -2.003 0.000 0.302 90 A C -1.964 175.028 177.584 -0.986 0.000 1.048 90 A CA -0.628 50.966 52.037 -0.739 0.000 0.708 90 A CB 0.792 19.576 19.000 -0.361 0.000 1.274 90 A HN 0.692 nan 8.150 nan 0.000 0.410 91 Y N 0.296 120.123 120.300 -0.788 0.000 2.393 91 Y HA 0.702 4.050 4.550 -2.003 0.000 0.341 91 Y C -0.679 174.608 175.900 -1.022 0.000 0.988 91 Y CA -0.535 57.127 58.100 -0.731 0.000 1.078 91 Y CB 1.885 39.992 38.460 -0.587 0.000 1.203 91 Y HN 0.583 nan 8.280 nan 0.000 0.453 92 F N 1.983 121.712 119.950 -0.368 0.000 2.546 92 F HA 0.525 3.850 4.527 -2.004 0.000 0.320 92 F C -0.479 175.223 175.800 -0.162 0.000 1.076 92 F CA -1.144 56.739 58.000 -0.194 0.000 0.928 92 F CB 1.051 39.993 39.000 -0.097 0.000 1.189 92 F HN 0.260 nan 8.300 nan 0.000 0.465 93 F N 0.629 120.713 119.950 0.225 0.000 2.435 93 F HA 0.121 3.457 4.527 -1.986 0.000 0.316 93 F C 1.039 176.965 175.800 0.210 0.000 1.220 93 F CA -0.367 57.790 58.000 0.262 0.000 1.241 93 F CB 0.192 39.300 39.000 0.180 0.000 1.234 93 F HN 0.372 nan 8.300 nan 0.000 0.569 94 H N 2.904 122.166 119.070 0.320 0.000 2.955 94 H HA 0.163 3.516 4.556 -2.005 0.000 0.290 94 H C -2.182 173.247 175.328 0.168 0.000 1.047 94 H CA -1.640 54.523 56.048 0.191 0.000 1.484 94 H CB 0.563 30.413 29.762 0.147 0.000 1.501 94 H HN 0.217 nan 8.280 nan 0.000 0.521 95 P HA -0.046 nan 4.420 nan 0.000 0.271 95 P C -0.076 177.142 177.300 -0.136 0.000 1.233 95 P CA 0.218 63.235 63.100 -0.138 0.000 0.795 95 P CB 0.796 32.410 31.700 -0.143 0.000 0.936 96 D N -1.184 119.194 120.400 -0.037 0.000 2.379 96 D HA 0.072 3.511 4.640 -2.003 0.000 0.208 96 D C 0.005 176.301 176.300 -0.007 0.000 1.065 96 D CA 0.195 54.193 54.000 -0.005 0.000 0.848 96 D CB -0.030 40.773 40.800 0.005 0.000 0.949 96 D HN 0.478 nan 8.370 nan 0.000 0.509 97 N N -2.030 116.657 118.700 -0.022 0.000 3.116 97 N HA 0.016 3.555 4.740 -2.003 0.000 0.244 97 N C -0.010 175.490 175.510 -0.016 0.000 1.485 97 N CA -0.725 52.319 53.050 -0.010 0.000 0.884 97 N CB 0.807 39.293 38.487 -0.001 0.000 1.415 97 N HN -0.267 nan 8.380 nan 0.000 0.524 98 Q N -0.566 119.231 119.800 -0.006 0.000 2.167 98 Q HA -0.118 3.020 4.340 -2.003 0.000 0.202 98 Q C 0.742 176.742 176.000 -0.001 0.000 0.970 98 Q CA 1.649 57.449 55.803 -0.005 0.000 0.855 98 Q CB 0.085 28.824 28.738 0.001 0.000 0.911 98 Q HN 0.759 nan 8.270 nan 0.000 0.438 99 E N 0.018 120.220 120.200 0.002 0.000 2.112 99 E HA -0.161 2.987 4.350 -2.003 0.000 0.190 99 E C 1.116 177.728 176.600 0.020 0.000 0.979 99 E CA 0.906 57.310 56.400 0.008 0.000 0.814 99 E CB -0.144 29.555 29.700 -0.002 0.000 0.762 99 E HN 0.393 nan 8.360 nan 0.000 0.460 100 D N 1.755 122.166 120.400 0.018 0.000 2.183 100 D HA -0.013 3.425 4.640 -2.003 0.000 0.203 100 D C 1.995 178.311 176.300 0.027 0.000 0.969 100 D CA 1.234 55.260 54.000 0.043 0.000 0.842 100 D CB -0.135 40.695 40.800 0.050 0.000 0.957 100 D HN 0.245 nan 8.370 nan 0.000 0.484 101 A N 0.983 123.796 122.820 -0.012 0.000 1.978 101 A HA -0.207 2.911 4.320 -2.003 0.000 0.220 101 A C 2.090 179.648 177.584 -0.043 0.000 1.170 101 A CA 1.388 53.395 52.037 -0.049 0.000 0.636 101 A CB -0.254 18.715 19.000 -0.053 0.000 0.810 101 A HN 0.101 nan 8.150 nan 0.000 0.448 102 E N -0.957 119.248 120.200 0.008 0.000 2.307 102 E HA 0.158 3.306 4.350 -2.003 0.000 0.195 102 E C 2.171 178.863 176.600 0.154 0.000 0.975 102 E CA 0.630 57.058 56.400 0.046 0.000 0.878 102 E CB 0.019 29.757 29.700 0.064 0.000 0.845 102 E HN 0.498 nan 8.360 nan 0.000 0.488 103 A N 1.244 124.162 122.820 0.163 0.000 1.940 103 A HA -0.176 2.942 4.320 -2.003 0.000 0.219 103 A C 2.012 179.786 177.584 0.316 0.000 1.176 103 A CA 1.046 53.252 52.037 0.281 0.000 0.631 103 A CB -0.550 18.586 19.000 0.228 0.000 0.814 103 A HN 0.218 nan 8.150 nan 0.000 0.446 104 I N 0.851 121.464 120.570 0.071 0.000 3.010 104 I HA -0.161 2.808 4.170 -2.003 0.000 0.271 104 I C 2.239 178.090 176.117 -0.442 0.000 1.293 104 I CA 1.631 62.767 61.300 -0.273 0.000 1.452 104 I CB -0.106 37.721 38.000 -0.288 0.000 1.082 104 I HN 0.542 nan 8.210 nan 0.000 0.484 105 T N -4.200 110.227 114.554 -0.212 0.000 3.081 105 T HA -0.012 3.137 4.350 -2.003 0.000 0.255 105 T C 1.579 176.090 174.700 -0.315 0.000 1.113 105 T CA 0.585 62.491 62.100 -0.323 0.000 1.082 105 T CB -0.343 68.355 68.868 -0.283 0.000 0.939 105 T HN 0.387 nan 8.240 nan 0.000 0.506 106 H N -0.130 118.935 119.070 -0.008 0.000 2.539 106 H HA 0.303 3.657 4.556 -2.003 0.000 0.269 106 H C 1.369 176.791 175.328 0.158 0.000 0.980 106 H CA -0.129 56.078 56.048 0.265 0.000 1.152 106 H CB 0.422 30.453 29.762 0.447 0.000 1.407 106 H HN 0.207 nan 8.280 nan 0.000 0.564 107 L N -0.172 120.975 121.223 -0.127 0.000 2.121 107 L HA 0.071 3.209 4.340 -2.003 0.000 0.200 107 L C 0.168 176.821 176.870 -0.362 0.000 1.077 107 L CA 1.496 56.105 54.840 -0.386 0.000 0.766 107 L CB -0.258 41.375 42.059 -0.709 0.000 0.931 107 L HN -0.017 nan 8.230 nan 0.000 0.452 108 F N -0.567 119.440 119.950 0.094 0.000 2.686 108 F HA 0.228 3.552 4.527 -2.006 0.000 0.365 108 F C 1.106 176.885 175.800 -0.034 0.000 1.196 108 F CA -0.446 57.596 58.000 0.071 0.000 1.198 108 F CB 0.318 39.362 39.000 0.072 0.000 1.454 108 F HN -0.104 nan 8.300 nan 0.000 0.539 109 T N -4.056 110.482 114.554 -0.028 0.000 3.148 109 T HA -0.078 3.070 4.350 -2.003 0.000 0.253 109 T C 0.817 175.426 174.700 -0.152 0.000 1.134 109 T CA 0.591 62.569 62.100 -0.203 0.000 1.051 109 T CB -0.203 68.341 68.868 -0.540 0.000 0.959 109 T HN 0.548 nan 8.240 nan 0.000 0.525 110 D N 1.556 121.928 120.400 -0.047 0.000 2.525 110 D HA 0.132 3.570 4.640 -2.003 0.000 0.229 110 D C 0.301 176.587 176.300 -0.023 0.000 1.202 110 D CA -0.397 53.580 54.000 -0.037 0.000 0.828 110 D CB 0.285 41.085 40.800 0.000 0.000 1.008 110 D HN 0.438 nan 8.370 nan 0.000 0.493 111 V N -1.803 118.091 119.914 -0.033 0.000 2.667 111 V HA 0.532 3.450 4.120 -2.003 0.000 0.308 111 V C -0.478 175.564 176.094 -0.088 0.000 1.048 111 V CA -1.067 61.200 62.300 -0.056 0.000 0.928 111 V CB 1.701 33.477 31.823 -0.077 0.000 1.004 111 V HN -0.189 nan 8.190 nan 0.000 0.444 112 Q N 2.290 122.037 119.800 -0.089 0.000 2.286 112 Q HA 0.529 3.668 4.340 -2.003 0.000 0.257 112 Q C -0.485 175.433 176.000 -0.136 0.000 0.941 112 Q CA 0.394 56.139 55.803 -0.097 0.000 0.912 112 Q CB 0.316 29.013 28.738 -0.069 0.000 1.192 112 Q HN 1.015 nan 8.270 nan 0.000 0.410 113 N N 1.282 119.862 118.700 -0.199 0.000 4.170 113 N HA -0.152 3.386 4.740 -2.003 0.000 0.313 113 N C -1.183 174.043 175.510 -0.473 0.000 2.214 113 N CA 0.180 53.027 53.050 -0.339 0.000 2.821 113 N CB -0.077 38.297 38.487 -0.189 0.000 0.340 113 N HN 0.638 nan 8.380 nan 0.000 0.615 114 R N 1.877 121.908 120.500 -0.782 0.000 2.522 114 R HA 0.498 3.637 4.340 -2.003 0.000 0.273 114 R C -1.925 173.922 176.300 -0.754 0.000 1.133 114 R CA -0.662 55.091 56.100 -0.578 0.000 0.969 114 R CB 0.940 31.076 30.300 -0.274 0.000 1.235 114 R HN 0.479 nan 8.270 nan 0.000 0.433 115 Y N 0.902 121.065 120.300 -0.229 0.000 2.477 115 Y HA 0.441 3.789 4.550 -2.003 0.000 0.347 115 Y C -0.245 175.575 175.900 -0.133 0.000 0.981 115 Y CA -0.888 57.114 58.100 -0.165 0.000 1.033 115 Y CB 2.829 41.190 38.460 -0.165 0.000 1.245 115 Y HN 0.356 nan 8.280 nan 0.000 0.455 116 T N 3.578 118.175 114.554 0.073 0.000 2.779 116 T HA 0.459 3.607 4.350 -2.003 0.000 0.280 116 T C -0.470 174.257 174.700 0.045 0.000 0.987 116 T CA -0.692 61.442 62.100 0.056 0.000 0.966 116 T CB 0.222 69.175 68.868 0.141 0.000 0.933 116 T HN 0.197 nan 8.240 nan 0.000 0.442 117 F N 1.500 121.466 119.950 0.026 0.000 2.589 117 F HA 0.299 3.626 4.527 -2.001 0.000 0.352 117 F C 1.718 177.406 175.800 -0.186 0.000 1.168 117 F CA -0.836 57.004 58.000 -0.267 0.000 1.353 117 F CB 0.193 38.637 39.000 -0.927 0.000 1.116 117 F HN 0.706 nan 8.300 nan 0.000 0.608 118 A N 2.400 125.242 122.820 0.037 0.000 2.172 118 A HA 0.043 3.161 4.320 -2.003 0.000 0.216 118 A C 0.316 177.916 177.584 0.027 0.000 1.154 118 A CA 0.621 52.657 52.037 -0.001 0.000 0.701 118 A CB -1.188 17.875 19.000 0.104 0.000 0.789 118 A HN 0.522 nan 8.150 nan 0.000 0.465 119 F N -2.842 117.260 119.950 0.252 0.000 2.541 119 F HA 0.787 4.110 4.527 -2.007 0.000 0.331 119 F C 0.505 176.482 175.800 0.295 0.000 1.057 119 F CA -1.458 56.654 58.000 0.187 0.000 0.975 119 F CB 0.406 39.460 39.000 0.090 0.000 1.246 119 F HN -0.001 nan 8.300 nan 0.000 0.484 120 G N -0.747 108.265 108.800 0.355 0.000 2.511 120 G HA2 0.443 3.201 3.960 -2.003 0.000 0.316 120 G HA3 0.443 3.201 3.960 -2.003 0.000 0.316 120 G C 0.344 175.149 174.900 -0.158 0.000 1.210 120 G CA -0.722 44.482 45.100 0.173 0.000 0.969 120 G HN 1.129 nan 8.290 nan 0.000 0.492 121 G N -1.168 107.242 108.800 -0.649 0.000 3.314 121 G HA2 0.118 2.876 3.960 -2.003 0.000 0.238 121 G HA3 0.118 2.876 3.960 -2.003 0.000 0.238 121 G C 0.463 175.058 174.900 -0.509 0.000 1.184 121 G CA -0.373 43.951 45.100 -1.295 0.000 0.806 121 G HN 0.809 nan 8.290 nan 0.000 0.536 122 N N -1.044 117.469 118.700 -0.312 0.000 2.488 122 N HA 0.168 3.706 4.740 -2.003 0.000 0.274 122 N C 0.721 176.155 175.510 -0.126 0.000 1.111 122 N CA -0.776 52.120 53.050 -0.257 0.000 0.974 122 N CB 0.953 39.332 38.487 -0.181 0.000 1.089 122 N HN 0.008 nan 8.380 nan 0.000 0.465 123 Y N 1.094 121.412 120.300 0.029 0.000 2.181 123 Y HA -0.363 4.243 4.550 0.094 0.000 0.279 123 Y C 1.520 177.420 175.900 0.000 0.000 1.228 123 Y CA 1.472 59.590 58.100 0.032 0.000 1.164 123 Y CB -0.683 37.813 38.460 0.059 0.000 0.959 123 Y HN 0.678 nan 8.280 nan 0.000 0.521 124 D N -0.622 119.864 120.400 0.145 0.000 2.097 124 D HA -0.172 3.266 4.640 -2.003 0.000 0.195 124 D C 2.273 178.593 176.300 0.034 0.000 0.989 124 D CA 1.583 55.629 54.000 0.078 0.000 0.827 124 D CB -0.264 40.569 40.800 0.055 0.000 0.966 124 D HN 0.295 nan 8.370 nan 0.000 0.456 125 R N 0.681 121.186 120.500 0.009 0.000 2.062 125 R HA -0.055 3.083 4.340 -2.003 0.000 0.226 125 R C 2.222 178.490 176.300 -0.054 0.000 1.125 125 R CA 0.614 56.704 56.100 -0.017 0.000 0.966 125 R CB -0.702 29.602 30.300 0.007 0.000 0.861 125 R HN -0.030 nan 8.270 nan 0.000 0.433 126 L N 1.692 122.889 121.223 -0.044 0.000 2.187 126 L HA -0.124 3.015 4.340 -2.003 0.000 0.213 126 L C 1.859 178.723 176.870 -0.010 0.000 1.100 126 L CA 1.777 56.591 54.840 -0.043 0.000 0.765 126 L CB -0.707 41.371 42.059 0.032 0.000 0.904 126 L HN 0.358 nan 8.230 nan 0.000 0.437 127 E N -1.308 118.907 120.200 0.024 0.000 2.152 127 E HA -0.203 2.945 4.350 -2.003 0.000 0.192 127 E C 2.066 178.653 176.600 -0.020 0.000 0.983 127 E CA 0.768 57.176 56.400 0.013 0.000 0.818 127 E CB -0.046 29.670 29.700 0.026 0.000 0.758 127 E HN 0.633 nan 8.360 nan 0.000 0.467 128 Q N 0.413 120.192 119.800 -0.034 0.000 2.083 128 Q HA -0.097 3.041 4.340 -2.003 0.000 0.198 128 Q C 2.289 178.241 176.000 -0.079 0.000 0.969 128 Q CA 0.788 56.563 55.803 -0.047 0.000 0.838 128 Q CB -0.039 28.674 28.738 -0.043 0.000 0.900 128 Q HN 0.226 nan 8.270 nan 0.000 0.436 129 L N 0.477 121.621 121.223 -0.131 0.000 2.012 129 L HA -0.208 2.931 4.340 -2.003 0.000 0.210 129 L C 2.446 179.245 176.870 -0.119 0.000 1.073 129 L CA 1.482 56.214 54.840 -0.181 0.000 0.748 129 L CB -0.516 41.343 42.059 -0.334 0.000 0.891 129 L HN 0.201 nan 8.230 nan 0.000 0.431 130 A N -0.950 121.820 122.820 -0.082 0.000 2.066 130 A HA 0.125 3.243 4.320 -2.003 0.000 0.218 130 A C 1.929 179.488 177.584 -0.042 0.000 1.157 130 A CA 1.135 53.141 52.037 -0.052 0.000 0.670 130 A CB -0.723 18.264 19.000 -0.023 0.000 0.804 130 A HN 0.593 nan 8.150 nan 0.000 0.453 131 G N -1.782 106.994 108.800 -0.040 0.000 2.159 131 G HA2 -0.226 2.532 3.960 -2.003 0.000 0.256 131 G HA3 -0.226 2.532 3.960 -2.003 0.000 0.256 131 G C -0.113 174.774 174.900 -0.022 0.000 0.977 131 G CA 0.322 45.404 45.100 -0.030 0.000 0.652 131 G HN 0.595 nan 8.290 nan 0.000 0.531 132 N N -0.178 118.510 118.700 -0.020 0.000 2.425 132 N HA 0.477 4.015 4.740 -2.003 0.000 0.289 132 N C 0.044 175.546 175.510 -0.014 0.000 1.074 132 N CA -0.685 52.355 53.050 -0.016 0.000 0.905 132 N CB 1.408 39.886 38.487 -0.016 0.000 1.586 132 N HN 0.002 nan 8.380 nan 0.000 0.490 133 L N 2.552 123.765 121.223 -0.017 0.000 2.467 133 L HA 0.247 3.385 4.340 -2.003 0.000 0.270 133 L C 2.128 178.978 176.870 -0.034 0.000 1.205 133 L CA 0.295 55.122 54.840 -0.022 0.000 0.828 133 L CB 0.312 42.356 42.059 -0.023 0.000 1.101 133 L HN 0.555 nan 8.230 nan 0.000 0.479 134 R N 0.801 121.265 120.500 -0.061 0.000 2.154 134 R HA -0.184 2.955 4.340 -2.003 0.000 0.248 134 R C 1.669 177.929 176.300 -0.067 0.000 1.155 134 R CA 1.426 57.470 56.100 -0.094 0.000 0.979 134 R CB 0.157 30.340 30.300 -0.194 0.000 0.869 134 R HN 0.631 nan 8.270 nan 0.000 0.452 135 E N 0.025 120.193 120.200 -0.053 0.000 2.150 135 E HA -0.156 2.992 4.350 -2.003 0.000 0.193 135 E C 0.824 177.408 176.600 -0.027 0.000 0.985 135 E CA 1.178 57.555 56.400 -0.038 0.000 0.814 135 E CB -0.351 29.331 29.700 -0.029 0.000 0.752 135 E HN 0.499 nan 8.360 nan 0.000 0.466 136 N N 0.062 118.747 118.700 -0.025 0.000 2.280 136 N HA 0.179 3.717 4.740 -2.003 0.000 0.192 136 N C -0.035 175.465 175.510 -0.017 0.000 1.109 136 N CA -0.068 52.971 53.050 -0.018 0.000 0.855 136 N CB 0.547 39.025 38.487 -0.016 0.000 0.974 136 N HN 0.058 nan 8.380 nan 0.000 0.482 137 I N 1.701 122.260 120.570 -0.019 0.000 2.325 137 I HA 0.080 3.048 4.170 -2.003 0.000 0.291 137 I C -0.070 176.041 176.117 -0.011 0.000 1.019 137 I CA -0.438 60.854 61.300 -0.013 0.000 1.302 137 I CB 0.910 38.903 38.000 -0.011 0.000 1.401 137 I HN 0.048 nan 8.210 nan 0.000 0.485 138 E N 6.776 126.971 120.200 -0.008 0.000 2.354 138 E HA 0.425 3.574 4.350 -2.003 0.000 0.269 138 E C -0.868 175.730 176.600 -0.003 0.000 1.036 138 E CA -0.449 55.947 56.400 -0.007 0.000 0.876 138 E CB 1.279 30.975 29.700 -0.007 0.000 1.009 138 E HN 0.445 nan 8.360 nan 0.000 0.416 139 L N 1.578 122.798 121.223 -0.004 0.000 2.334 139 L HA 0.758 3.897 4.340 -2.003 0.000 0.272 139 L C 0.604 177.465 176.870 -0.015 0.000 1.020 139 L CA -0.449 54.388 54.840 -0.005 0.000 0.812 139 L CB 1.594 43.652 42.059 -0.003 0.000 1.264 139 L HN 0.847 nan 8.230 nan 0.000 0.439 140 G N 1.136 109.920 108.800 -0.027 0.000 2.350 140 G HA2 -0.141 2.617 3.960 -2.003 0.000 0.282 140 G HA3 -0.141 2.617 3.960 -2.003 0.000 0.282 140 G C -0.304 174.574 174.900 -0.036 0.000 1.314 140 G CA -0.256 44.818 45.100 -0.043 0.000 0.915 140 G HN 0.495 nan 8.290 nan 0.000 0.499 141 N N -0.227 118.457 118.700 -0.026 0.000 2.333 141 N HA 0.064 3.602 4.740 -2.003 0.000 0.178 141 N C 2.316 177.838 175.510 0.020 0.000 1.018 141 N CA 2.494 55.546 53.050 0.004 0.000 0.882 141 N CB -0.345 38.147 38.487 0.008 0.000 0.984 141 N HN 0.784 nan 8.380 nan 0.000 0.434 142 G N 0.975 109.782 108.800 0.012 0.000 2.404 142 G HA2 -0.111 2.647 3.960 -2.003 0.000 0.215 142 G HA3 -0.111 2.647 3.960 -2.003 0.000 0.215 142 G C -0.742 174.164 174.900 0.010 0.000 1.174 142 G CA 0.370 45.478 45.100 0.013 0.000 0.780 142 G HN 0.337 nan 8.290 nan 0.000 0.537 143 P HA -0.085 nan 4.420 nan 0.000 0.215 143 P C 2.069 179.376 177.300 0.011 0.000 1.157 143 P CA 0.570 63.673 63.100 0.004 0.000 0.868 143 P CB -0.102 31.600 31.700 0.003 0.000 0.788 144 L N 0.418 121.656 121.223 0.025 0.000 2.017 144 L HA -0.164 2.974 4.340 -2.003 0.000 0.208 144 L C 2.271 179.157 176.870 0.026 0.000 1.073 144 L CA 1.884 56.748 54.840 0.040 0.000 0.745 144 L CB -1.414 40.700 42.059 0.090 0.000 0.894 144 L HN -0.066 nan 8.230 nan 0.000 0.432 145 E N -0.608 119.608 120.200 0.026 0.000 2.136 145 E HA -0.310 2.839 4.350 -2.003 0.000 0.202 145 E C 2.011 178.621 176.600 0.016 0.000 1.019 145 E CA 1.971 58.386 56.400 0.025 0.000 0.819 145 E CB -0.170 29.559 29.700 0.048 0.000 0.739 145 E HN 0.637 nan 8.360 nan 0.000 0.458 146 E N 0.255 120.461 120.200 0.010 0.000 2.076 146 E HA -0.086 3.063 4.350 -2.003 0.000 0.190 146 E C 2.101 178.695 176.600 -0.010 0.000 0.979 146 E CA 0.700 57.103 56.400 0.005 0.000 0.807 146 E CB -0.087 29.611 29.700 -0.002 0.000 0.761 146 E HN 0.254 nan 8.360 nan 0.000 0.454 147 A N 1.396 124.201 122.820 -0.025 0.000 1.883 147 A HA -0.221 2.897 4.320 -2.003 0.000 0.217 147 A C 2.213 179.743 177.584 -0.089 0.000 1.186 147 A CA 1.354 53.351 52.037 -0.067 0.000 0.624 147 A CB -0.761 18.207 19.000 -0.054 0.000 0.822 147 A HN 0.149 nan 8.150 nan 0.000 0.444 148 I N -0.219 120.320 120.570 -0.051 0.000 2.127 148 I HA -0.250 2.718 4.170 -2.003 0.000 0.241 148 I C 2.672 178.781 176.117 -0.012 0.000 1.075 148 I CA 1.620 62.888 61.300 -0.052 0.000 1.334 148 I CB -0.448 37.529 38.000 -0.038 0.000 1.040 148 I HN 0.233 nan 8.210 nan 0.000 0.405 149 S N 0.680 116.399 115.700 0.032 0.000 2.402 149 S HA -0.194 3.074 4.470 -2.003 0.000 0.233 149 S C 2.120 176.866 174.600 0.244 0.000 1.030 149 S CA 1.390 59.678 58.200 0.147 0.000 1.003 149 S CB -0.344 62.966 63.200 0.183 0.000 0.813 149 S HN 0.574 nan 8.310 nan 0.000 0.477 150 A N 1.119 123.998 122.820 0.099 0.000 1.930 150 A HA 0.194 3.313 4.320 -2.003 0.000 0.215 150 A C 2.001 179.576 177.584 -0.016 0.000 1.176 150 A CA 0.639 52.714 52.037 0.064 0.000 0.632 150 A CB -0.462 18.516 19.000 -0.037 0.000 0.819 150 A HN 0.442 nan 8.150 nan 0.000 0.445 151 L N -1.960 119.164 121.223 -0.164 0.000 2.201 151 L HA -0.137 3.002 4.340 -2.003 0.000 0.212 151 L C 2.502 179.391 176.870 0.033 0.000 1.105 151 L CA 1.369 56.001 54.840 -0.347 0.000 0.775 151 L CB -0.518 41.068 42.059 -0.789 0.000 0.913 151 L HN 0.606 nan 8.230 nan 0.000 0.440 152 Y N -0.318 119.957 120.300 -0.040 0.000 2.206 152 Y HA -0.198 3.150 4.550 -2.005 0.000 0.292 152 Y C 2.280 178.113 175.900 -0.111 0.000 1.123 152 Y CA 1.283 59.351 58.100 -0.054 0.000 1.142 152 Y CB -0.281 38.066 38.460 -0.189 0.000 1.006 152 Y HN -0.019 nan 8.280 nan 0.000 0.518 153 Y N -1.179 119.187 120.300 0.110 0.000 2.639 153 Y HA -0.194 3.153 4.550 -2.004 0.000 0.297 153 Y C 2.035 177.939 175.900 0.006 0.000 1.151 153 Y CA 1.018 59.123 58.100 0.008 0.000 1.335 153 Y CB -0.882 37.621 38.460 0.071 0.000 0.994 153 Y HN 0.304 nan 8.280 nan 0.000 0.548 154 Y N 0.769 121.068 120.300 -0.002 0.000 2.181 154 Y HA -0.304 3.049 4.550 -1.996 0.000 0.288 154 Y C 2.693 178.511 175.900 -0.136 0.000 1.146 154 Y CA 1.142 59.185 58.100 -0.096 0.000 1.164 154 Y CB -0.769 37.579 38.460 -0.187 0.000 0.982 154 Y HN 0.200 nan 8.280 nan 0.000 0.515 155 S N -0.715 114.936 115.700 -0.082 0.000 2.377 155 S HA -0.303 2.966 4.470 -2.003 0.000 0.224 155 S C 2.023 176.534 174.600 -0.149 0.000 1.042 155 S CA 2.532 60.684 58.200 -0.080 0.000 1.086 155 S CB -1.767 61.371 63.200 -0.104 0.000 0.995 155 S HN 0.631 nan 8.310 nan 0.000 0.428 156 T N -2.094 112.368 114.554 -0.153 0.000 3.155 156 T HA 0.405 3.553 4.350 -2.003 0.000 0.264 156 T C 1.591 176.254 174.700 -0.062 0.000 1.160 156 T CA 1.058 63.109 62.100 -0.082 0.000 1.075 156 T CB -0.710 68.135 68.868 -0.038 0.000 0.921 156 T HN 1.574 nan 8.240 nan 0.000 0.533 157 G N 0.166 108.894 108.800 -0.120 0.000 2.195 157 G HA2 -0.200 2.558 3.960 -2.003 0.000 0.246 157 G HA3 -0.200 2.558 3.960 -2.003 0.000 0.246 157 G C 1.073 175.958 174.900 -0.024 0.000 0.984 157 G CA -0.076 44.959 45.100 -0.109 0.000 0.633 157 G HN 0.973 nan 8.290 nan 0.000 0.525 158 G N 0.073 108.908 108.800 0.057 0.000 2.653 158 G HA2 0.208 2.967 3.960 -2.003 0.000 0.212 158 G HA3 0.208 2.967 3.960 -2.003 0.000 0.212 158 G C 1.447 176.400 174.900 0.088 0.000 1.138 158 G CA 1.880 47.025 45.100 0.073 0.000 0.782 158 G HN 1.063 nan 8.290 nan 0.000 0.535 159 T N -0.224 114.407 114.554 0.128 0.000 1.686 159 T HA -0.349 2.799 4.350 -2.003 0.000 0.077 159 T C 0.674 175.502 174.700 0.214 0.000 1.860 159 T CA 1.980 64.245 62.100 0.276 0.000 0.751 159 T CB -0.506 68.427 68.868 0.108 0.000 0.792 159 T HN 0.630 nan 8.240 nan 0.000 0.382 160 Q N 0.104 119.999 119.800 0.158 0.000 2.729 160 Q HA -0.105 3.033 4.340 -2.003 0.000 0.184 160 Q C 0.839 176.855 176.000 0.026 0.000 1.453 160 Q CA 0.554 56.402 55.803 0.076 0.000 0.579 160 Q CB -1.184 27.574 28.738 0.033 0.000 0.717 160 Q HN 0.532 nan 8.270 nan 0.000 0.316 161 L N 4.563 125.795 121.223 0.015 0.000 1.990 161 L HA -0.191 2.948 4.340 -2.003 0.000 0.213 161 L C -0.591 176.214 176.870 -0.109 0.000 1.072 161 L CA 1.944 56.736 54.840 -0.080 0.000 0.755 161 L CB -1.092 40.912 42.059 -0.092 0.000 0.889 161 L HN 0.557 nan 8.230 nan 0.000 0.432 162 P HA -0.183 nan 4.420 nan 0.000 0.216 162 P C 1.558 178.818 177.300 -0.066 0.000 1.154 162 P CA 1.763 64.821 63.100 -0.070 0.000 0.865 162 P CB -0.054 31.618 31.700 -0.047 0.000 0.789 163 T N -0.325 114.192 114.554 -0.061 0.000 2.896 163 T HA -0.051 3.097 4.350 -2.003 0.000 0.263 163 T C 1.623 176.257 174.700 -0.110 0.000 1.050 163 T CA 0.502 62.564 62.100 -0.064 0.000 1.140 163 T CB -0.740 68.102 68.868 -0.043 0.000 0.877 163 T HN 0.010 nan 8.240 nan 0.000 0.457 164 L N 1.643 122.771 121.223 -0.159 0.000 2.046 164 L HA 0.037 3.176 4.340 -2.003 0.000 0.208 164 L C 2.505 179.279 176.870 -0.159 0.000 1.077 164 L CA 2.181 56.856 54.840 -0.274 0.000 0.747 164 L CB -1.398 40.390 42.059 -0.451 0.000 0.896 164 L HN 0.257 nan 8.230 nan 0.000 0.432 165 A N 0.165 122.951 122.820 -0.056 0.000 1.929 165 A HA -0.191 2.927 4.320 -2.003 0.000 0.216 165 A C 2.425 180.055 177.584 0.076 0.000 1.176 165 A CA 1.119 53.203 52.037 0.079 0.000 0.628 165 A CB -0.592 18.377 19.000 -0.053 0.000 0.816 165 A HN 0.509 nan 8.150 nan 0.000 0.444 166 R N 0.414 120.915 120.500 0.002 0.000 2.112 166 R HA -0.184 2.955 4.340 -2.003 0.000 0.242 166 R C 2.121 178.428 176.300 0.011 0.000 1.137 166 R CA 2.356 58.459 56.100 0.004 0.000 0.944 166 R CB -0.433 29.853 30.300 -0.024 0.000 0.857 166 R HN 0.485 nan 8.270 nan 0.000 0.435 167 S N -0.042 115.624 115.700 -0.057 0.000 2.402 167 S HA -0.074 3.195 4.470 -2.003 0.000 0.229 167 S C 1.615 176.170 174.600 -0.074 0.000 1.021 167 S CA 1.086 59.220 58.200 -0.110 0.000 0.974 167 S CB -0.266 62.792 63.200 -0.235 0.000 0.800 167 S HN 0.254 nan 8.310 nan 0.000 0.484 168 F N 1.568 121.532 119.950 0.023 0.000 2.163 168 F HA 0.123 3.443 4.527 -2.012 0.000 0.297 168 F C 2.045 177.912 175.800 0.112 0.000 1.094 168 F CA 0.096 58.153 58.000 0.095 0.000 1.290 168 F CB -0.701 38.453 39.000 0.257 0.000 1.017 168 F HN 0.099 nan 8.300 nan 0.000 0.483 169 I N -0.118 120.638 120.570 0.310 0.000 2.185 169 I HA -0.360 2.608 4.170 -2.003 0.000 0.246 169 I C 2.238 178.479 176.117 0.206 0.000 1.088 169 I CA 1.519 62.989 61.300 0.283 0.000 1.347 169 I CB -0.397 37.715 38.000 0.186 0.000 1.041 169 I HN 0.110 nan 8.210 nan 0.000 0.415 170 I N -0.643 120.005 120.570 0.130 0.000 2.193 170 I HA -0.289 2.679 4.170 -2.003 0.000 0.240 170 I C 2.582 178.763 176.117 0.106 0.000 1.084 170 I CA 1.050 62.403 61.300 0.088 0.000 1.365 170 I CB -0.401 37.624 38.000 0.042 0.000 1.064 170 I HN 0.301 nan 8.210 nan 0.000 0.410 171 C N 0.811 120.177 119.300 0.111 0.000 2.425 171 C HA -0.115 3.144 4.460 -2.003 0.000 0.277 171 C C 2.742 177.808 174.990 0.126 0.000 1.280 171 C CA 0.617 59.707 59.018 0.119 0.000 1.744 171 C CB -0.876 26.933 27.740 0.115 0.000 1.989 171 C HN 0.427 nan 8.230 nan 0.000 0.491 172 I N 0.357 121.000 120.570 0.122 0.000 2.252 172 I HA -0.239 2.729 4.170 -2.003 0.000 0.245 172 I C 2.669 178.831 176.117 0.074 0.000 1.102 172 I CA 1.556 62.862 61.300 0.010 0.000 1.385 172 I CB -0.522 37.418 38.000 -0.101 0.000 1.064 172 I HN 0.440 nan 8.210 nan 0.000 0.414 173 Q N 0.097 119.988 119.800 0.153 0.000 2.096 173 Q HA -0.072 3.066 4.340 -2.003 0.000 0.197 173 Q C 2.269 178.345 176.000 0.127 0.000 0.964 173 Q CA 1.215 57.106 55.803 0.147 0.000 0.838 173 Q CB -0.070 28.736 28.738 0.113 0.000 0.906 173 Q HN 0.493 nan 8.270 nan 0.000 0.444 174 M N -0.286 119.391 119.600 0.129 0.000 2.549 174 M HA -0.062 3.216 4.480 -2.003 0.000 0.260 174 M C 1.331 177.753 176.300 0.203 0.000 1.076 174 M CA 1.194 56.597 55.300 0.171 0.000 1.090 174 M CB 0.125 32.812 32.600 0.145 0.000 1.418 174 M HN 0.252 nan 8.290 nan 0.000 0.486 175 I N -2.647 118.000 120.570 0.128 0.000 3.746 175 I HA -0.012 2.957 4.170 -2.003 0.000 0.262 175 I C 2.016 178.112 176.117 -0.035 0.000 1.153 175 I CA 0.200 61.539 61.300 0.065 0.000 1.395 175 I CB -0.028 38.058 38.000 0.145 0.000 1.589 175 I HN -0.065 nan 8.210 nan 0.000 0.441 176 S N 0.666 116.337 115.700 -0.050 0.000 2.406 176 S HA -0.109 3.160 4.470 -2.003 0.000 0.228 176 S C 1.757 176.278 174.600 -0.132 0.000 1.020 176 S CA 1.380 59.509 58.200 -0.119 0.000 0.965 176 S CB -0.039 63.045 63.200 -0.193 0.000 0.798 176 S HN 0.283 nan 8.310 nan 0.000 0.488 177 E N 1.407 121.591 120.200 -0.027 0.000 2.140 177 E HA 0.290 3.439 4.350 -2.003 0.000 0.191 177 E C 2.080 178.751 176.600 0.119 0.000 0.973 177 E CA 0.742 57.182 56.400 0.066 0.000 0.829 177 E CB -0.418 29.381 29.700 0.165 0.000 0.781 177 E HN 0.374 nan 8.360 nan 0.000 0.466 178 A N 0.617 123.492 122.820 0.092 0.000 2.019 178 A HA -0.078 3.040 4.320 -2.003 0.000 0.219 178 A C 2.257 179.830 177.584 -0.018 0.000 1.164 178 A CA 1.833 53.921 52.037 0.085 0.000 0.644 178 A CB -0.597 18.465 19.000 0.104 0.000 0.805 178 A HN 0.280 nan 8.150 nan 0.000 0.449 179 A N -0.199 122.555 122.820 -0.109 0.000 1.898 179 A HA -0.040 3.079 4.320 -2.003 0.000 0.214 179 A C 2.186 179.678 177.584 -0.153 0.000 1.183 179 A CA 1.180 53.122 52.037 -0.159 0.000 0.622 179 A CB -0.363 18.518 19.000 -0.198 0.000 0.824 179 A HN 0.510 nan 8.150 nan 0.000 0.444 180 R N -1.894 118.453 120.500 -0.255 0.000 2.120 180 R HA -0.004 3.134 4.340 -2.003 0.000 0.234 180 R C -0.691 175.303 176.300 -0.510 0.000 1.123 180 R CA 0.775 56.579 56.100 -0.493 0.000 0.975 180 R CB -0.135 29.548 30.300 -1.028 0.000 0.866 180 R HN 0.471 nan 8.270 nan 0.000 0.446 181 F N -0.721 119.257 119.950 0.045 0.000 2.539 181 F HA 0.245 3.556 4.527 -2.027 0.000 0.318 181 F C 0.833 176.700 175.800 0.112 0.000 1.135 181 F CA -0.964 57.111 58.000 0.124 0.000 0.915 181 F CB 2.011 41.115 39.000 0.173 0.000 1.176 181 F HN -0.305 nan 8.300 nan 0.000 0.440 182 Q N 1.193 121.172 119.800 0.298 0.000 2.170 182 Q HA -0.202 2.936 4.340 -2.003 0.000 0.203 182 Q C 1.505 177.629 176.000 0.208 0.000 0.976 182 Q CA 1.646 57.563 55.803 0.191 0.000 0.858 182 Q CB -0.114 28.724 28.738 0.168 0.000 0.907 182 Q HN 0.801 nan 8.270 nan 0.000 0.433 183 Y N 0.794 121.203 120.300 0.183 0.000 2.089 183 Y HA -0.218 3.123 4.550 -2.015 0.000 0.282 183 Y C 1.787 177.754 175.900 0.112 0.000 1.139 183 Y CA 1.649 59.820 58.100 0.119 0.000 1.123 183 Y CB -0.081 38.422 38.460 0.072 0.000 0.980 183 Y HN 0.007 nan 8.280 nan 0.000 0.493 184 I N 0.246 120.963 120.570 0.245 0.000 2.493 184 I HA -0.241 2.727 4.170 -2.003 0.000 0.254 184 I C 2.466 178.648 176.117 0.108 0.000 1.160 184 I CA 1.549 62.936 61.300 0.145 0.000 1.445 184 I CB -0.438 37.703 38.000 0.234 0.000 1.086 184 I HN 0.378 nan 8.210 nan 0.000 0.433 185 E N 1.280 121.559 120.200 0.133 0.000 2.153 185 E HA -0.183 2.965 4.350 -2.003 0.000 0.194 185 E C 2.288 178.967 176.600 0.130 0.000 0.988 185 E CA 1.246 57.741 56.400 0.160 0.000 0.811 185 E CB -0.106 29.634 29.700 0.067 0.000 0.746 185 E HN 0.532 nan 8.360 nan 0.000 0.466 186 G N 1.037 109.845 108.800 0.014 0.000 2.408 186 G HA2 -0.241 2.517 3.960 -2.003 0.000 0.217 186 G HA3 -0.241 2.517 3.960 -2.003 0.000 0.217 186 G C 1.428 176.286 174.900 -0.069 0.000 1.150 186 G CA 0.423 45.503 45.100 -0.034 0.000 0.776 186 G HN 0.179 nan 8.290 nan 0.000 0.542 187 E N 0.314 120.426 120.200 -0.146 0.000 2.085 187 E HA -0.114 3.034 4.350 -2.003 0.000 0.194 187 E C 2.643 179.218 176.600 -0.042 0.000 0.994 187 E CA 0.901 57.235 56.400 -0.110 0.000 0.801 187 E CB -0.285 29.343 29.700 -0.119 0.000 0.743 187 E HN 0.310 nan 8.360 nan 0.000 0.453 188 M N 0.107 119.703 119.600 -0.006 0.000 2.200 188 M HA -0.066 3.212 4.480 -2.003 0.000 0.265 188 M C 2.088 178.295 176.300 -0.155 0.000 1.066 188 M CA 1.325 56.572 55.300 -0.087 0.000 1.127 188 M CB -0.910 31.639 32.600 -0.086 0.000 1.379 188 M HN 0.018 nan 8.290 nan 0.000 0.420 189 R N -0.532 119.954 120.500 -0.025 0.000 2.148 189 R HA 0.006 3.144 4.340 -2.003 0.000 0.223 189 R C 2.130 178.412 176.300 -0.030 0.000 1.088 189 R CA 1.474 57.563 56.100 -0.018 0.000 0.985 189 R CB -1.096 29.265 30.300 0.102 0.000 0.880 189 R HN 0.318 nan 8.270 nan 0.000 0.451 190 T N 1.060 115.616 114.554 0.004 0.000 2.699 190 T HA -0.169 2.980 4.350 -2.003 0.000 0.268 190 T C 1.745 176.496 174.700 0.084 0.000 1.036 190 T CA 1.535 63.677 62.100 0.070 0.000 1.147 190 T CB -0.150 68.767 68.868 0.083 0.000 0.862 190 T HN 0.280 nan 8.240 nan 0.000 0.446 191 R N 0.120 120.628 120.500 0.014 0.000 2.075 191 R HA 0.137 3.275 4.340 -2.003 0.000 0.232 191 R C 2.428 178.716 176.300 -0.019 0.000 1.126 191 R CA 1.030 57.137 56.100 0.010 0.000 0.963 191 R CB -0.361 29.920 30.300 -0.032 0.000 0.858 191 R HN 0.383 nan 8.270 nan 0.000 0.435 192 I N 0.070 120.590 120.570 -0.084 0.000 2.233 192 I HA -0.223 2.746 4.170 -2.003 0.000 0.243 192 I C 2.573 178.630 176.117 -0.101 0.000 1.093 192 I CA 0.702 61.949 61.300 -0.088 0.000 1.380 192 I CB -0.166 37.758 38.000 -0.127 0.000 1.067 192 I HN 0.052 nan 8.210 nan 0.000 0.413 193 R N 0.805 121.200 120.500 -0.175 0.000 2.133 193 R HA -0.228 2.911 4.340 -2.003 0.000 0.245 193 R C 1.749 177.790 176.300 -0.432 0.000 1.137 193 R CA 2.091 57.968 56.100 -0.372 0.000 0.947 193 R CB -0.784 29.140 30.300 -0.627 0.000 0.865 193 R HN 0.383 nan 8.270 nan 0.000 0.437 194 Y N -0.358 119.937 120.300 -0.008 0.000 2.458 194 Y HA 0.211 3.558 4.550 -2.005 0.000 0.256 194 Y C 0.518 176.413 175.900 -0.009 0.000 1.159 194 Y CA -0.442 57.654 58.100 -0.007 0.000 1.261 194 Y CB 0.035 38.489 38.460 -0.009 0.000 1.119 194 Y HN 0.132 nan 8.280 nan 0.000 0.524 195 N N 1.364 120.106 118.700 0.070 0.000 2.758 195 N HA -0.213 3.325 4.740 -2.003 0.000 0.248 195 N C -0.801 174.742 175.510 0.055 0.000 1.076 195 N CA 0.453 53.531 53.050 0.048 0.000 0.696 195 N CB -0.716 37.796 38.487 0.042 0.000 0.979 195 N HN 0.410 nan 8.380 nan 0.000 0.550 196 R N 0.292 120.828 120.500 0.061 0.000 2.643 196 R HA 0.638 3.777 4.340 -2.003 0.000 0.272 196 R C 0.023 176.333 176.300 0.018 0.000 0.995 196 R CA -0.687 55.438 56.100 0.043 0.000 1.032 196 R CB 1.328 31.658 30.300 0.051 0.000 1.126 196 R HN 0.132 nan 8.270 nan 0.000 0.505 197 R N 0.421 120.926 120.500 0.009 0.000 2.561 197 R HA 0.491 3.630 4.340 -2.003 0.000 0.297 197 R C -1.109 175.190 176.300 -0.001 0.000 0.969 197 R CA -0.689 55.411 56.100 0.000 0.000 0.879 197 R CB 2.188 32.487 30.300 -0.001 0.000 1.178 197 R HN 0.850 nan 8.270 nan 0.000 0.445 198 S N 0.392 116.090 115.700 -0.003 0.000 2.567 198 S HA 0.698 3.967 4.470 -2.003 0.000 0.270 198 S C -0.796 173.801 174.600 -0.005 0.000 1.152 198 S CA -1.207 56.991 58.200 -0.004 0.000 0.835 198 S CB 1.536 64.735 63.200 -0.002 0.000 1.115 198 S HN 0.713 nan 8.310 nan 0.000 0.459 199 A N 1.986 124.802 122.820 -0.006 0.000 2.366 199 A HA 0.718 3.837 4.320 -2.003 0.000 0.249 199 A C -2.306 175.274 177.584 -0.007 0.000 1.084 199 A CA -1.367 50.664 52.037 -0.010 0.000 0.794 199 A CB -0.683 18.310 19.000 -0.012 0.000 1.034 199 A HN 0.657 nan 8.150 nan 0.000 0.491 200 P HA 0.144 nan 4.420 nan 0.000 0.276 200 P C -0.860 176.441 177.300 0.002 0.000 1.230 200 P CA -0.235 62.864 63.100 -0.000 0.000 0.776 200 P CB 0.828 32.522 31.700 -0.010 0.000 0.888 201 D N 3.955 124.367 120.400 0.020 0.000 2.414 201 D HA 0.099 3.537 4.640 -2.003 0.000 0.251 201 D C -1.986 174.326 176.300 0.021 0.000 1.252 201 D CA -1.692 52.322 54.000 0.023 0.000 0.999 201 D CB -0.402 40.421 40.800 0.039 0.000 1.093 201 D HN 0.131 nan 8.370 nan 0.000 0.515 202 P HA -0.062 nan 4.420 nan 0.000 0.234 202 P C 1.326 178.624 177.300 -0.003 0.000 1.167 202 P CA 1.030 64.132 63.100 0.003 0.000 0.763 202 P CB 0.056 31.759 31.700 0.004 0.000 0.835 203 S N -2.054 113.659 115.700 0.021 0.000 2.414 203 S HA -0.058 3.210 4.470 -2.003 0.000 0.227 203 S C 1.885 176.456 174.600 -0.049 0.000 1.022 203 S CA 0.730 58.911 58.200 -0.032 0.000 0.958 203 S CB -1.447 61.752 63.200 -0.002 0.000 0.797 203 S HN -0.045 nan 8.310 nan 0.000 0.493 204 V N 2.363 122.315 119.914 0.063 0.000 2.244 204 V HA -0.090 2.828 4.120 -2.003 0.000 0.244 204 V C 2.456 178.525 176.094 -0.042 0.000 1.042 204 V CA 1.832 64.167 62.300 0.059 0.000 1.006 204 V CB -0.732 31.138 31.823 0.078 0.000 0.641 204 V HN 0.436 nan 8.190 nan 0.000 0.446 205 I N 0.158 120.703 120.570 -0.041 0.000 2.163 205 I HA -0.261 2.708 4.170 -2.003 0.000 0.243 205 I C 2.491 178.572 176.117 -0.059 0.000 1.085 205 I CA 2.042 63.304 61.300 -0.062 0.000 1.347 205 I CB -0.650 37.313 38.000 -0.061 0.000 1.044 205 I HN 0.321 nan 8.210 nan 0.000 0.408 206 T N 0.973 115.483 114.554 -0.073 0.000 2.867 206 T HA -0.046 3.102 4.350 -2.003 0.000 0.268 206 T C 1.939 176.584 174.700 -0.092 0.000 1.057 206 T CA 0.944 62.997 62.100 -0.077 0.000 1.136 206 T CB -0.191 68.614 68.868 -0.105 0.000 0.874 206 T HN 0.234 nan 8.240 nan 0.000 0.466 207 L N 0.753 121.868 121.223 -0.179 0.000 2.017 207 L HA -0.105 3.033 4.340 -2.003 0.000 0.208 207 L C 2.750 179.541 176.870 -0.131 0.000 1.073 207 L CA 1.486 56.125 54.840 -0.334 0.000 0.745 207 L CB -0.540 41.062 42.059 -0.762 0.000 0.894 207 L HN 0.348 nan 8.230 nan 0.000 0.432 208 E N 0.194 120.385 120.200 -0.014 0.000 2.085 208 E HA -0.232 2.917 4.350 -2.003 0.000 0.194 208 E C 1.790 178.566 176.600 0.292 0.000 0.994 208 E CA 1.546 58.089 56.400 0.238 0.000 0.801 208 E CB -0.266 29.529 29.700 0.158 0.000 0.743 208 E HN 0.614 nan 8.360 nan 0.000 0.453 209 N N 0.051 118.852 118.700 0.169 0.000 2.331 209 N HA -0.043 3.496 4.740 -2.003 0.000 0.180 209 N C 1.364 176.964 175.510 0.150 0.000 1.019 209 N CA 0.523 53.664 53.050 0.152 0.000 0.881 209 N CB 0.137 38.668 38.487 0.072 0.000 0.972 209 N HN -0.058 nan 8.380 nan 0.000 0.435 210 S N -0.423 115.369 115.700 0.154 0.000 2.556 210 S HA -0.002 3.266 4.470 -2.003 0.000 0.216 210 S C 0.923 175.680 174.600 0.262 0.000 0.970 210 S CA -0.494 57.791 58.200 0.140 0.000 0.912 210 S CB -0.062 63.170 63.200 0.054 0.000 0.790 210 S HN 0.458 nan 8.310 nan 0.000 0.504 211 W N 2.998 124.440 121.300 0.237 0.000 2.341 211 W HA -0.138 3.328 4.660 -1.991 0.000 0.283 211 W C 1.928 178.498 176.519 0.085 0.000 1.215 211 W CA 1.372 58.865 57.345 0.247 0.000 1.211 211 W CB -0.546 29.064 29.460 0.251 0.000 1.131 211 W HN 0.300 nan 8.180 nan 0.000 0.552 212 G N -0.717 108.116 108.800 0.056 0.000 2.595 212 G HA2 -0.111 2.647 3.960 -2.003 0.000 0.213 212 G HA3 -0.111 2.647 3.960 -2.003 0.000 0.213 212 G C 1.682 176.486 174.900 -0.160 0.000 1.141 212 G CA 0.092 45.088 45.100 -0.174 0.000 0.806 212 G HN 0.036 nan 8.290 nan 0.000 0.530 213 R N 0.322 120.770 120.500 -0.086 0.000 2.075 213 R HA 0.104 3.243 4.340 -2.003 0.000 0.232 213 R C 2.556 178.739 176.300 -0.195 0.000 1.126 213 R CA 0.801 56.826 56.100 -0.125 0.000 0.963 213 R CB -0.619 29.633 30.300 -0.081 0.000 0.858 213 R HN 0.398 nan 8.270 nan 0.000 0.435 214 L N -0.073 121.059 121.223 -0.153 0.000 2.017 214 L HA -0.148 2.990 4.340 -2.003 0.000 0.208 214 L C 2.483 179.202 176.870 -0.251 0.000 1.073 214 L CA 1.392 56.123 54.840 -0.183 0.000 0.745 214 L CB -0.644 41.417 42.059 0.005 0.000 0.894 214 L HN 0.084 nan 8.230 nan 0.000 0.432 215 S N -0.541 114.970 115.700 -0.314 0.000 2.374 215 S HA -0.206 3.063 4.470 -2.003 0.000 0.227 215 S C 2.022 176.454 174.600 -0.280 0.000 1.037 215 S CA 2.001 59.988 58.200 -0.355 0.000 1.024 215 S CB -0.387 62.480 63.200 -0.553 0.000 0.861 215 S HN 0.465 nan 8.310 nan 0.000 0.456 216 T N 2.223 116.620 114.554 -0.263 0.000 2.668 216 T HA 0.011 3.160 4.350 -2.003 0.000 0.262 216 T C 2.217 176.762 174.700 -0.257 0.000 1.045 216 T CA 1.166 63.132 62.100 -0.223 0.000 1.152 216 T CB -0.656 68.097 68.868 -0.191 0.000 0.864 216 T HN 0.454 nan 8.240 nan 0.000 0.419 217 A N 1.024 123.627 122.820 -0.361 0.000 1.958 217 A HA -0.145 2.973 4.320 -2.003 0.000 0.221 217 A C 2.254 179.552 177.584 -0.476 0.000 1.178 217 A CA 1.673 53.369 52.037 -0.569 0.000 0.642 217 A CB -0.884 17.494 19.000 -1.037 0.000 0.816 217 A HN 0.565 nan 8.150 nan 0.000 0.453 218 I N -1.515 118.866 120.570 -0.315 0.000 2.400 218 I HA -0.203 2.765 4.170 -2.003 0.000 0.248 218 I C 2.749 178.851 176.117 -0.025 0.000 1.109 218 I CA 1.086 62.326 61.300 -0.100 0.000 1.425 218 I CB -0.342 37.654 38.000 -0.008 0.000 1.094 218 I HN 0.379 nan 8.210 nan 0.000 0.425 219 Q N 0.736 120.492 119.800 -0.073 0.000 2.084 219 Q HA -0.200 2.938 4.340 -2.003 0.000 0.202 219 Q C 1.534 177.516 176.000 -0.030 0.000 0.978 219 Q CA 1.335 57.109 55.803 -0.049 0.000 0.844 219 Q CB -0.039 28.608 28.738 -0.152 0.000 0.898 219 Q HN 0.481 nan 8.270 nan 0.000 0.426 220 E N 0.986 121.142 120.200 -0.073 0.000 2.512 220 E HA -0.019 3.129 4.350 -2.003 0.000 0.195 220 E C -0.094 176.500 176.600 -0.011 0.000 1.083 220 E CA -0.097 56.273 56.400 -0.049 0.000 0.873 220 E CB 0.160 29.812 29.700 -0.081 0.000 0.897 220 E HN 0.225 nan 8.360 nan 0.000 0.514 221 S N 0.975 116.679 115.700 0.007 0.000 2.576 221 S HA -0.010 3.258 4.470 -2.003 0.000 0.276 221 S C 0.217 174.844 174.600 0.046 0.000 1.339 221 S CA -0.790 57.430 58.200 0.033 0.000 1.039 221 S CB 0.869 64.040 63.200 -0.049 0.000 0.902 221 S HN 0.264 nan 8.310 nan 0.000 0.516 222 N N 2.680 121.408 118.700 0.047 0.000 2.663 222 N HA -0.039 3.499 4.740 -2.003 0.000 0.250 222 N C 0.595 176.131 175.510 0.044 0.000 1.129 222 N CA -0.204 52.873 53.050 0.045 0.000 0.995 222 N CB -0.096 38.412 38.487 0.034 0.000 1.324 222 N HN 0.874 nan 8.380 nan 0.000 0.512 223 Q N 2.020 121.875 119.800 0.092 0.000 2.358 223 Q HA -0.278 2.860 4.340 -2.003 0.000 0.318 223 Q C 0.189 176.211 176.000 0.036 0.000 1.243 223 Q CA 1.698 57.587 55.803 0.143 0.000 0.949 223 Q CB -1.832 26.974 28.738 0.114 0.000 1.224 223 Q HN 0.934 nan 8.270 nan 0.000 0.473 224 G N -1.470 107.262 108.800 -0.113 0.000 3.288 224 G HA2 0.042 2.800 3.960 -2.003 0.000 0.195 224 G HA3 0.042 2.800 3.960 -2.003 0.000 0.195 224 G C 0.191 175.023 174.900 -0.113 0.000 1.093 224 G CA -0.031 44.963 45.100 -0.178 0.000 0.852 224 G HN 1.288 nan 8.290 nan 0.000 0.453 225 A N 1.358 124.155 122.820 -0.038 0.000 2.409 225 A HA 0.631 3.749 4.320 -2.003 0.000 0.262 225 A C -0.158 177.522 177.584 0.159 0.000 1.113 225 A CA -0.197 51.839 52.037 -0.002 0.000 0.790 225 A CB 0.004 19.010 19.000 0.010 0.000 1.046 225 A HN 0.438 nan 8.150 nan 0.000 0.496 226 F N 1.857 121.797 119.950 -0.017 0.000 2.495 226 F HA 0.300 3.626 4.527 -2.003 0.000 0.365 226 F C 1.662 177.458 175.800 -0.006 0.000 1.090 226 F CA -0.471 57.513 58.000 -0.026 0.000 1.235 226 F CB 0.415 39.401 39.000 -0.023 0.000 1.119 226 F HN 0.765 nan 8.300 nan 0.000 0.562 227 A N 2.640 125.550 122.820 0.150 0.000 2.042 227 A HA -0.104 3.014 4.320 -2.003 0.000 0.222 227 A C 1.127 178.761 177.584 0.084 0.000 1.167 227 A CA 2.021 54.104 52.037 0.076 0.000 0.649 227 A CB -0.208 18.801 19.000 0.016 0.000 0.809 227 A HN 0.553 nan 8.150 nan 0.000 0.457 228 S N -2.383 113.384 115.700 0.112 0.000 2.567 228 S HA 0.550 3.818 4.470 -2.003 0.000 0.270 228 S C -3.210 171.477 174.600 0.145 0.000 1.152 228 S CA -1.217 57.045 58.200 0.104 0.000 0.835 228 S CB 1.363 64.588 63.200 0.042 0.000 1.115 228 S HN -0.012 nan 8.310 nan 0.000 0.459 229 P HA 0.459 nan 4.420 nan 0.000 0.278 229 P C -1.062 176.248 177.300 0.016 0.000 1.238 229 P CA -0.591 62.548 63.100 0.066 0.000 0.794 229 P CB 0.319 31.956 31.700 -0.105 0.000 0.955 230 I N 1.746 122.336 120.570 0.033 0.000 2.392 230 I HA 0.359 3.327 4.170 -2.003 0.000 0.295 230 I C 0.433 176.459 176.117 -0.152 0.000 0.985 230 I CA -0.719 60.551 61.300 -0.049 0.000 1.221 230 I CB 0.829 38.822 38.000 -0.012 0.000 1.366 230 I HN 0.415 nan 8.210 nan 0.000 0.467 231 Q N 3.877 123.573 119.800 -0.173 0.000 2.241 231 Q HA 0.629 3.768 4.340 -2.003 0.000 0.254 231 Q C -1.437 174.370 176.000 -0.322 0.000 0.917 231 Q CA -0.366 55.286 55.803 -0.252 0.000 0.919 231 Q CB 1.643 30.284 28.738 -0.161 0.000 1.237 231 Q HN 0.498 nan 8.270 nan 0.000 0.434 232 L N 1.656 122.530 121.223 -0.582 0.000 2.183 232 L HA 0.562 3.701 4.340 -2.003 0.000 0.253 232 L C -1.101 175.417 176.870 -0.586 0.000 1.048 232 L CA -0.548 53.927 54.840 -0.609 0.000 0.890 232 L CB 2.363 43.932 42.059 -0.816 0.000 1.476 232 L HN 0.737 nan 8.230 nan 0.000 0.455 233 Q N 0.081 119.684 119.800 -0.328 0.000 2.423 233 Q HA 0.544 3.682 4.340 -2.003 0.000 0.278 233 Q C -1.175 174.911 176.000 0.143 0.000 1.097 233 Q CA -0.868 54.899 55.803 -0.061 0.000 0.809 233 Q CB 2.981 31.689 28.738 -0.050 0.000 1.391 233 Q HN 0.432 nan 8.270 nan 0.000 0.428 234 R N 0.565 121.187 120.500 0.202 0.000 2.607 234 R HA 0.389 3.528 4.340 -2.003 0.000 0.261 234 R C 1.005 177.356 176.300 0.084 0.000 1.051 234 R CA -0.583 55.614 56.100 0.161 0.000 1.110 234 R CB 0.785 31.155 30.300 0.116 0.000 1.158 234 R HN 0.563 nan 8.270 nan 0.000 0.543 235 R N 0.912 121.458 120.500 0.077 0.000 2.211 235 R HA -0.163 2.975 4.340 -2.003 0.000 0.240 235 R C 0.954 177.280 176.300 0.043 0.000 1.144 235 R CA 1.760 57.899 56.100 0.065 0.000 0.992 235 R CB -0.370 29.971 30.300 0.067 0.000 0.869 235 R HN 0.581 nan 8.270 nan 0.000 0.462 236 N N -0.904 117.819 118.700 0.039 0.000 2.236 236 N HA 0.075 3.613 4.740 -2.003 0.000 0.196 236 N C 1.032 176.557 175.510 0.026 0.000 1.114 236 N CA 0.721 53.788 53.050 0.027 0.000 0.859 236 N CB 1.028 39.528 38.487 0.022 0.000 0.982 236 N HN 0.268 nan 8.380 nan 0.000 0.493 237 G N -0.904 107.915 108.800 0.033 0.000 2.253 237 G HA2 -0.232 2.526 3.960 -2.003 0.000 0.209 237 G HA3 -0.232 2.526 3.960 -2.003 0.000 0.209 237 G C -0.063 174.856 174.900 0.032 0.000 0.997 237 G CA 0.059 45.173 45.100 0.024 0.000 0.640 237 G HN 0.401 nan 8.290 nan 0.000 0.496 238 S N 1.532 117.264 115.700 0.054 0.000 2.589 238 S HA 0.487 3.755 4.470 -2.003 0.000 0.265 238 S C 0.284 174.940 174.600 0.094 0.000 1.342 238 S CA 0.416 58.660 58.200 0.072 0.000 1.005 238 S CB 1.358 64.614 63.200 0.093 0.000 0.909 238 S HN 0.801 nan 8.310 nan 0.000 0.555 239 K N 0.990 121.437 120.400 0.079 0.000 2.244 239 K HA 0.514 3.632 4.320 -2.003 0.000 0.260 239 K C -1.295 175.374 176.600 0.114 0.000 0.951 239 K CA -0.576 55.718 56.287 0.012 0.000 0.826 239 K CB 0.877 33.363 32.500 -0.023 0.000 1.108 239 K HN 0.640 nan 8.250 nan 0.000 0.433 240 F N -0.901 119.022 119.950 -0.045 0.000 2.588 240 F HA 0.602 3.928 4.527 -2.001 0.000 0.314 240 F C -0.989 174.755 175.800 -0.095 0.000 1.069 240 F CA -0.946 57.024 58.000 -0.050 0.000 0.931 240 F CB 1.685 40.660 39.000 -0.041 0.000 1.260 240 F HN 0.342 nan 8.300 nan 0.000 0.465 241 S N 1.138 116.790 115.700 -0.080 0.000 2.608 241 S HA 0.732 4.001 4.470 -2.003 0.000 0.291 241 S C -0.641 173.709 174.600 -0.416 0.000 1.146 241 S CA -0.774 57.224 58.200 -0.337 0.000 1.043 241 S CB 1.764 64.716 63.200 -0.414 0.000 1.037 241 S HN 0.737 nan 8.310 nan 0.000 0.520 242 V N 1.138 120.817 119.914 -0.392 0.000 2.435 242 V HA 0.470 3.388 4.120 -2.003 0.000 0.290 242 V C -0.853 174.942 176.094 -0.499 0.000 1.030 242 V CA -0.622 61.494 62.300 -0.308 0.000 0.881 242 V CB 0.263 32.037 31.823 -0.082 0.000 0.983 242 V HN 0.951 nan 8.190 nan 0.000 0.445 243 Y N 1.282 121.442 120.300 -0.233 0.000 2.449 243 Y HA 0.477 3.828 4.550 -1.999 0.000 0.254 243 Y C 0.636 176.147 175.900 -0.648 0.000 1.140 243 Y CA -0.421 57.513 58.100 -0.278 0.000 1.272 243 Y CB 0.683 39.066 38.460 -0.127 0.000 1.114 243 Y HN 0.736 nan 8.280 nan 0.000 0.525 244 D N -1.940 117.960 120.400 -0.834 0.000 2.756 244 D HA 0.321 3.759 4.640 -2.003 0.000 0.226 244 D C 0.436 176.304 176.300 -0.720 0.000 1.186 244 D CA -0.335 53.255 54.000 -0.683 0.000 0.845 244 D CB 2.297 42.938 40.800 -0.266 0.000 1.610 244 D HN -0.215 nan 8.370 nan 0.000 0.465 245 V N 1.443 121.132 119.914 -0.377 0.000 2.759 245 V HA -0.162 2.757 4.120 -2.003 0.000 0.256 245 V C 1.980 178.047 176.094 -0.046 0.000 1.080 245 V CA 1.579 63.823 62.300 -0.093 0.000 1.101 245 V CB -0.580 31.221 31.823 -0.037 0.000 0.698 245 V HN 0.572 nan 8.190 nan 0.000 0.477 246 S N 0.766 116.427 115.700 -0.066 0.000 2.368 246 S HA -0.214 3.055 4.470 -2.003 0.000 0.226 246 S C 1.863 176.471 174.600 0.013 0.000 1.044 246 S CA 1.700 59.892 58.200 -0.014 0.000 1.062 246 S CB -0.393 62.794 63.200 -0.021 0.000 0.931 246 S HN 0.426 nan 8.310 nan 0.000 0.440 247 I N 1.049 121.620 120.570 0.001 0.000 2.830 247 I HA 0.058 3.026 4.170 -2.003 0.000 0.263 247 I C 1.666 177.824 176.117 0.067 0.000 1.230 247 I CA 0.571 61.889 61.300 0.031 0.000 1.480 247 I CB -0.927 37.086 38.000 0.021 0.000 1.095 247 I HN 0.245 nan 8.210 nan 0.000 0.455 248 L N -1.192 120.079 121.223 0.080 0.000 2.554 248 L HA 0.110 3.249 4.340 -2.003 0.000 0.225 248 L C 2.234 179.188 176.870 0.140 0.000 1.104 248 L CA 0.130 55.050 54.840 0.132 0.000 0.866 248 L CB 0.012 42.175 42.059 0.173 0.000 1.047 248 L HN 0.067 nan 8.230 nan 0.000 0.468 249 I N 1.057 121.692 120.570 0.109 0.000 2.226 249 I HA -0.194 2.775 4.170 -2.003 0.000 0.245 249 I C -0.336 175.851 176.117 0.116 0.000 1.100 249 I CA 1.415 62.780 61.300 0.108 0.000 1.374 249 I CB -1.026 37.024 38.000 0.083 0.000 1.057 249 I HN 0.250 nan 8.210 nan 0.000 0.413 250 P HA -0.110 nan 4.420 nan 0.000 0.223 250 P C 1.516 178.920 177.300 0.174 0.000 1.151 250 P CA 1.244 64.419 63.100 0.124 0.000 0.787 250 P CB 0.075 31.841 31.700 0.109 0.000 0.788 251 I N -1.423 119.271 120.570 0.206 0.000 2.729 251 I HA 0.135 3.103 4.170 -2.003 0.000 0.256 251 I C 1.409 177.757 176.117 0.386 0.000 1.115 251 I CA 0.176 61.644 61.300 0.280 0.000 1.446 251 I CB -0.409 37.709 38.000 0.197 0.000 1.176 251 I HN -0.055 nan 8.210 nan 0.000 0.446 252 I N 0.695 121.478 120.570 0.355 0.000 2.412 252 I HA 0.437 3.405 4.170 -2.003 0.000 0.296 252 I C 0.815 177.047 176.117 0.191 0.000 0.987 252 I CA -0.181 61.343 61.300 0.374 0.000 1.180 252 I CB 2.092 40.317 38.000 0.376 0.000 1.340 252 I HN 0.028 nan 8.210 nan 0.000 0.455 253 A N 7.665 130.545 122.820 0.101 0.000 1.993 253 A HA 0.456 3.575 4.320 -2.003 0.000 0.207 253 A C 0.342 177.966 177.584 0.066 0.000 1.224 253 A CA 0.335 52.415 52.037 0.071 0.000 0.749 253 A CB 0.247 19.267 19.000 0.034 0.000 0.884 253 A HN 0.581 nan 8.150 nan 0.000 0.467 254 L N -0.103 121.173 121.223 0.089 0.000 2.409 254 L HA 0.597 3.735 4.340 -2.003 0.000 0.262 254 L C -0.907 176.123 176.870 0.268 0.000 0.992 254 L CA -0.353 54.579 54.840 0.154 0.000 0.817 254 L CB 2.199 44.350 42.059 0.153 0.000 1.350 254 L HN 0.242 nan 8.230 nan 0.000 0.411 255 M N 2.119 121.791 119.600 0.120 0.000 2.602 255 M HA 0.460 3.738 4.480 -2.003 0.000 0.312 255 M C -0.657 175.495 176.300 -0.246 0.000 1.181 255 M CA -0.892 54.307 55.300 -0.167 0.000 0.910 255 M CB 2.923 35.415 32.600 -0.180 0.000 1.723 255 M HN 0.338 nan 8.290 nan 0.000 0.459 256 V N 2.007 121.524 119.914 -0.661 0.000 2.732 256 V HA 0.219 3.137 4.120 -2.003 0.000 0.297 256 V C -1.196 174.815 176.094 -0.139 0.000 1.060 256 V CA -0.225 61.876 62.300 -0.332 0.000 1.038 256 V CB 1.054 32.551 31.823 -0.543 0.000 1.003 256 V HN 0.713 nan 8.190 nan 0.000 0.481 257 Y N 5.909 126.133 120.300 -0.127 0.000 2.496 257 Y HA 0.346 3.693 4.550 -2.005 0.000 0.334 257 Y C 1.143 176.978 175.900 -0.108 0.000 1.080 257 Y CA 0.574 58.615 58.100 -0.099 0.000 1.355 257 Y CB 0.742 39.165 38.460 -0.061 0.000 1.193 257 Y HN 0.847 nan 8.280 nan 0.000 0.523 258 R N 3.925 124.301 120.500 -0.207 0.000 2.287 258 R HA 0.256 3.394 4.340 -2.003 0.000 0.197 258 R C -0.588 175.603 176.300 -0.182 0.000 0.900 258 R CA 1.103 57.118 56.100 -0.141 0.000 1.052 258 R CB -0.271 29.927 30.300 -0.169 0.000 1.117 258 R HN 0.696 nan 8.270 nan 0.000 0.568 259 C N -2.514 116.533 119.300 -0.421 0.000 3.293 259 C HA 0.928 4.187 4.460 -2.003 0.000 0.362 259 C C -1.134 173.524 174.990 -0.553 0.000 1.539 259 C CA -0.863 57.963 59.018 -0.320 0.000 1.201 259 C CB 1.129 28.757 27.740 -0.188 0.000 1.770 259 C HN 0.333 nan 8.230 nan 0.000 0.440 260 A N 1.103 123.772 122.820 -0.252 0.000 2.365 260 A HA 0.907 4.025 4.320 -2.003 0.000 0.318 260 A C -2.428 175.101 177.584 -0.091 0.000 1.091 260 A CA -0.873 51.074 52.037 -0.149 0.000 0.763 260 A CB -0.223 18.794 19.000 0.028 0.000 1.248 260 A HN 0.900 nan 8.150 nan 0.000 0.442 261 P HA 0.330 nan 4.420 nan 0.000 0.273 261 P C -1.886 175.406 177.300 -0.014 0.000 1.252 261 P CA -0.324 62.754 63.100 -0.038 0.000 0.809 261 P CB 0.135 31.821 31.700 -0.024 0.000 1.017 262 P HA 0.233 nan 4.420 nan 0.000 0.201 262 P C -1.802 175.505 177.300 0.012 0.000 0.893 262 P CA 0.212 63.314 63.100 0.002 0.000 1.100 262 P CB -1.378 30.320 31.700 -0.004 0.000 0.786 263 P HA 0.184 nan 4.420 nan 0.000 0.323 263 P C 0.183 177.485 177.300 0.003 0.000 1.319 263 P CA 0.150 63.266 63.100 0.026 0.000 0.741 263 P CB 0.405 32.113 31.700 0.014 0.000 1.545 264 S N -3.699 111.992 115.700 -0.016 0.000 2.631 264 S HA 0.053 3.321 4.470 -2.003 0.000 0.246 264 S C 1.343 175.799 174.600 -0.241 0.000 1.068 264 S CA 0.586 58.737 58.200 -0.082 0.000 0.995 264 S CB -0.458 62.747 63.200 0.008 0.000 0.944 264 S HN 0.585 nan 8.310 nan 0.000 0.529 265 S N 1.012 116.458 115.700 -0.423 0.000 2.050 265 S HA -0.385 2.883 4.470 -2.003 0.000 0.207 265 S C 0.527 174.688 174.600 -0.731 0.000 1.119 265 S CA 1.740 59.583 58.200 -0.595 0.000 1.767 265 S CB -1.794 61.228 63.200 -0.298 0.000 2.446 265 S HN 0.691 nan 8.310 nan 0.000 0.584 266 Q N 2.371 121.922 119.800 -0.414 0.000 2.255 266 Q HA 0.433 3.572 4.340 -2.003 0.000 0.280 266 Q C -0.937 174.966 176.000 -0.161 0.000 1.068 266 Q CA 0.701 56.361 55.803 -0.238 0.000 0.911 266 Q CB 0.003 28.675 28.738 -0.109 0.000 1.157 266 Q HN 0.462 nan 8.270 nan 0.000 0.380 267 F N 0.000 119.944 119.950 -0.009 0.000 2.286 267 F HA 0.000 3.325 4.527 -2.003 0.000 0.279 267 F CA 0.000 57.997 58.000 -0.006 0.000 1.383 267 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574