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 3ica_1_B DATA FIRST_RESID -1 DATA SEQUENCE NADRRYKWQT VVSEQLVGAG FNEILNNSLT AGSYYEGLKS HPREXAVELX DATA SEQUENCE NPLSQELNCX RQTLLFGGLE TLSHNLRRKH LSLYLFEWGK CYRFHAAKRT DATA SEQUENCE DETPLAAYAE DDRLGIWICG QRVHXXXXXP EEPTSVFELK AVVEQVLCRV DATA SEQUENCE GIETGAYTLK TADNDLYASA XEVKTRSGKL LGTFGTVSTE LIKRFEIEQP DATA SEQUENCE VYFAELLWDA L 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.565 175.510 0.092 0.000 1.280 -1 N CA 0.000 53.089 53.050 0.064 0.000 0.885 -1 N CB 0.000 38.523 38.487 0.059 0.000 1.341 0 A N 2.830 125.700 122.820 0.085 0.000 1.933 0 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 0 A C 1.567 179.226 177.584 0.125 0.000 1.175 0 A CA 2.203 54.301 52.037 0.102 0.000 0.628 0 A CB -0.419 18.621 19.000 0.066 0.000 0.814 0 A HN 0.831 nan 8.150 nan 0.000 0.444 1 D N -0.520 119.939 120.400 0.098 0.000 2.123 1 D HA -0.182 4.458 4.640 -0.000 0.000 0.200 1 D C 2.169 178.568 176.300 0.165 0.000 0.976 1 D CA 1.323 55.392 54.000 0.114 0.000 0.831 1 D CB -0.173 40.665 40.800 0.064 0.000 0.974 1 D HN 0.469 nan 8.370 nan 0.000 0.469 2 R N 0.584 121.174 120.500 0.150 0.000 2.070 2 R HA -0.138 4.202 4.340 -0.000 0.000 0.233 2 R C 2.193 178.669 176.300 0.293 0.000 1.137 2 R CA 1.264 57.476 56.100 0.187 0.000 0.945 2 R CB -0.395 30.002 30.300 0.161 0.000 0.845 2 R HN 0.116 nan 8.270 nan 0.000 0.430 3 R N -0.643 120.024 120.500 0.278 0.000 2.096 3 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 3 R C 2.272 178.788 176.300 0.361 0.000 1.127 3 R CA 1.853 58.174 56.100 0.370 0.000 0.968 3 R CB -0.557 29.943 30.300 0.333 0.000 0.861 3 R HN 0.356 nan 8.270 nan 0.000 0.440 4 Y N 1.782 122.151 120.300 0.116 0.000 2.274 4 Y HA -0.193 4.357 4.550 -0.000 0.000 0.290 4 Y C 1.708 177.584 175.900 -0.039 0.000 1.145 4 Y CA 1.412 59.498 58.100 -0.022 0.000 1.203 4 Y CB 0.176 38.612 38.460 -0.041 0.000 0.984 4 Y HN -0.165 nan 8.280 nan 0.000 0.533 5 K N -0.595 119.793 120.400 -0.020 0.000 2.057 5 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 5 K C 1.854 178.279 176.600 -0.292 0.000 1.049 5 K CA 1.801 57.968 56.287 -0.199 0.000 0.931 5 K CB -1.099 31.300 32.500 -0.168 0.000 0.714 5 K HN 0.481 nan 8.250 nan 0.000 0.440 6 W N 2.175 123.465 121.300 -0.017 0.000 2.363 6 W HA -0.085 4.575 4.660 -0.000 0.000 0.296 6 W C 2.546 179.095 176.519 0.049 0.000 1.212 6 W CA 0.810 58.209 57.345 0.091 0.000 1.260 6 W CB -0.316 29.262 29.460 0.196 0.000 1.131 6 W HN 0.254 nan 8.180 nan 0.000 0.530 7 Q N -0.309 119.469 119.800 -0.037 0.000 2.061 7 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 7 Q C 2.349 178.023 176.000 -0.542 0.000 0.984 7 Q CA 2.823 58.126 55.803 -0.833 0.000 0.846 7 Q CB -0.521 27.423 28.738 -1.324 0.000 0.902 7 Q HN 0.395 nan 8.270 nan 0.000 0.421 8 T N -2.312 111.914 114.554 -0.548 0.000 2.867 8 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 8 T C 1.909 176.517 174.700 -0.155 0.000 1.057 8 T CA 1.051 62.933 62.100 -0.362 0.000 1.136 8 T CB -0.533 68.065 68.868 -0.449 0.000 0.874 8 T HN 0.056 nan 8.240 nan 0.000 0.466 9 V N 1.225 121.053 119.914 -0.143 0.000 2.332 9 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 9 V C 2.913 179.020 176.094 0.022 0.000 1.055 9 V CA 1.679 63.939 62.300 -0.066 0.000 1.038 9 V CB -0.496 31.254 31.823 -0.122 0.000 0.651 9 V HN 0.458 nan 8.190 nan 0.000 0.450 10 V N -0.566 119.409 119.914 0.102 0.000 2.427 10 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 10 V C 2.494 178.566 176.094 -0.036 0.000 1.051 10 V CA 2.161 64.530 62.300 0.114 0.000 1.048 10 V CB -0.540 31.469 31.823 0.311 0.000 0.666 10 V HN 0.570 nan 8.190 nan 0.000 0.456 11 S N -0.429 115.290 115.700 0.031 0.000 2.382 11 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 11 S C 1.908 176.480 174.600 -0.046 0.000 1.027 11 S CA 1.479 59.649 58.200 -0.050 0.000 0.991 11 S CB -0.257 63.130 63.200 0.311 0.000 0.823 11 S HN 0.682 nan 8.310 nan 0.000 0.469 12 E N 0.990 121.185 120.200 -0.008 0.000 2.077 12 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 12 E C 2.287 178.880 176.600 -0.012 0.000 0.989 12 E CA 1.022 57.427 56.400 0.008 0.000 0.800 12 E CB -0.153 29.544 29.700 -0.004 0.000 0.746 12 E HN 0.524 nan 8.360 nan 0.000 0.452 13 Q N 0.548 120.320 119.800 -0.046 0.000 2.124 13 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 13 Q C 2.171 178.115 176.000 -0.093 0.000 0.977 13 Q CA 0.959 56.730 55.803 -0.053 0.000 0.850 13 Q CB 0.068 28.775 28.738 -0.052 0.000 0.901 13 Q HN 0.267 nan 8.270 nan 0.000 0.429 14 L N -0.692 120.386 121.223 -0.241 0.000 2.044 14 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 14 L C 2.365 179.283 176.870 0.079 0.000 1.075 14 L CA 0.596 55.235 54.840 -0.336 0.000 0.747 14 L CB -0.396 41.051 42.059 -1.021 0.000 0.903 14 L HN 0.093 nan 8.230 nan 0.000 0.435 15 V N 0.426 120.402 119.914 0.104 0.000 2.287 15 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 15 V C 2.654 178.841 176.094 0.154 0.000 1.053 15 V CA 2.135 64.572 62.300 0.229 0.000 1.027 15 V CB -1.387 30.561 31.823 0.208 0.000 0.646 15 V HN 0.594 nan 8.190 nan 0.000 0.447 16 G N -0.385 108.471 108.800 0.092 0.000 2.469 16 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 16 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 16 G C 1.500 176.446 174.900 0.077 0.000 1.136 16 G CA 0.964 46.105 45.100 0.067 0.000 0.759 16 G HN 0.674 nan 8.290 nan 0.000 0.562 17 A N -0.554 122.342 122.820 0.127 0.000 2.238 17 A HA 0.478 4.798 4.320 -0.000 0.000 0.208 17 A C 1.918 179.580 177.584 0.130 0.000 1.177 17 A CA 1.257 53.389 52.037 0.158 0.000 0.804 17 A CB -0.404 18.746 19.000 0.250 0.000 0.823 17 A HN 1.630 nan 8.150 nan 0.000 0.482 18 G N -2.288 106.584 108.800 0.120 0.000 2.184 18 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.206 18 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.206 18 G C -0.028 174.878 174.900 0.009 0.000 0.995 18 G CA -0.149 44.927 45.100 -0.040 0.000 0.651 18 G HN 0.254 nan 8.290 nan 0.000 0.511 19 F N 1.605 121.637 119.950 0.136 0.000 2.410 19 F HA 0.490 5.017 4.527 -0.000 0.000 0.334 19 F C 0.949 176.936 175.800 0.313 0.000 1.134 19 F CA -0.358 57.823 58.000 0.302 0.000 1.227 19 F CB 0.622 39.878 39.000 0.426 0.000 1.194 19 F HN -0.066 nan 8.300 nan 0.000 0.571 20 N N 1.333 120.296 118.700 0.439 0.000 2.405 20 N HA 0.149 4.889 4.740 -0.000 0.000 0.299 20 N C -0.977 174.509 175.510 -0.040 0.000 1.075 20 N CA -0.601 52.573 53.050 0.207 0.000 0.884 20 N CB 1.779 40.317 38.487 0.086 0.000 1.194 20 N HN 0.624 nan 8.380 nan 0.000 0.491 21 E N 1.959 121.979 120.200 -0.299 0.000 2.283 21 E HA 0.399 4.749 4.350 -0.000 0.000 0.278 21 E C -0.443 175.943 176.600 -0.356 0.000 1.027 21 E CA -0.520 55.412 56.400 -0.780 0.000 0.843 21 E CB 0.820 30.137 29.700 -0.638 0.000 1.062 21 E HN 0.543 nan 8.360 nan 0.000 0.401 22 I N 0.739 121.106 120.570 -0.339 0.000 3.108 22 I HA 0.674 4.844 4.170 -0.000 0.000 0.312 22 I C -1.671 174.373 176.117 -0.121 0.000 1.095 22 I CA -1.307 59.876 61.300 -0.194 0.000 1.000 22 I CB 1.803 39.667 38.000 -0.226 0.000 1.229 22 I HN 0.390 nan 8.210 nan 0.000 0.454 23 L N 3.235 124.410 121.223 -0.080 0.000 2.639 23 L HA 0.531 4.871 4.340 -0.000 0.000 0.264 23 L C -1.651 175.207 176.870 -0.020 0.000 0.948 23 L CA -0.090 54.740 54.840 -0.016 0.000 0.912 23 L CB 1.579 43.645 42.059 0.012 0.000 1.294 23 L HN 0.714 nan 8.230 nan 0.000 0.412 24 N N 2.508 121.212 118.700 0.008 0.000 2.335 24 N HA 0.365 5.105 4.740 -0.000 0.000 0.304 24 N C -0.719 174.825 175.510 0.056 0.000 1.135 24 N CA -0.790 52.267 53.050 0.010 0.000 0.817 24 N CB 1.824 40.309 38.487 -0.003 0.000 1.294 24 N HN 0.550 nan 8.380 nan 0.000 0.497 25 N N 0.228 118.957 118.700 0.050 0.000 2.356 25 N HA -0.085 4.655 4.740 -0.000 0.000 0.252 25 N C 1.097 176.671 175.510 0.107 0.000 1.241 25 N CA 0.434 53.523 53.050 0.065 0.000 0.861 25 N CB 0.574 39.089 38.487 0.046 0.000 1.075 25 N HN 0.552 nan 8.380 nan 0.000 0.461 26 S N 2.545 118.317 115.700 0.121 0.000 2.522 26 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 26 S C 0.864 175.523 174.600 0.099 0.000 0.986 26 S CA -0.215 58.088 58.200 0.171 0.000 0.929 26 S CB -0.031 63.330 63.200 0.269 0.000 0.769 26 S HN 0.480 nan 8.310 nan 0.000 0.529 27 L N 2.272 123.525 121.223 0.050 0.000 2.416 27 L HA 0.581 4.921 4.340 -0.000 0.000 0.272 27 L C 0.100 177.008 176.870 0.062 0.000 1.161 27 L CA 0.888 55.741 54.840 0.022 0.000 0.845 27 L CB 1.072 43.130 42.059 -0.003 0.000 1.119 27 L HN 0.282 nan 8.230 nan 0.000 0.464 28 T N 3.209 117.792 114.554 0.048 0.000 2.754 28 T HA 0.776 5.126 4.350 -0.000 0.000 0.296 28 T C -1.366 173.278 174.700 -0.094 0.000 1.205 28 T CA -0.164 61.975 62.100 0.065 0.000 1.009 28 T CB 1.177 70.209 68.868 0.273 0.000 1.368 28 T HN 0.880 nan 8.240 nan 0.000 0.509 29 A N 0.604 123.206 122.820 -0.364 0.000 2.309 29 A HA 0.595 4.915 4.320 -0.000 0.000 0.290 29 A C 1.477 178.836 177.584 -0.375 0.000 1.206 29 A CA 0.216 51.910 52.037 -0.572 0.000 0.850 29 A CB 0.161 18.484 19.000 -1.129 0.000 1.118 29 A HN 1.080 nan 8.150 nan 0.000 0.523 30 G N 1.480 110.176 108.800 -0.173 0.000 2.450 30 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 30 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 30 G C 1.725 176.621 174.900 -0.007 0.000 1.130 30 G CA 1.461 46.543 45.100 -0.030 0.000 0.760 30 G HN 1.123 nan 8.290 nan 0.000 0.557 31 S N -0.258 115.358 115.700 -0.139 0.000 2.399 31 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 31 S C 2.014 176.590 174.600 -0.039 0.000 1.022 31 S CA 0.935 59.083 58.200 -0.087 0.000 0.983 31 S CB -0.812 62.316 63.200 -0.120 0.000 0.803 31 S HN 0.599 nan 8.310 nan 0.000 0.480 32 Y N 0.256 120.400 120.300 -0.260 0.000 2.193 32 Y HA -0.220 4.330 4.550 -0.000 0.000 0.285 32 Y C 1.846 177.379 175.900 -0.611 0.000 1.166 32 Y CA 1.240 58.943 58.100 -0.661 0.000 1.181 32 Y CB -0.407 37.238 38.460 -1.359 0.000 0.976 32 Y HN 0.336 nan 8.280 nan 0.000 0.520 33 Y N -0.092 120.183 120.300 -0.042 0.000 2.466 33 Y HA 0.039 4.589 4.550 -0.000 0.000 0.272 33 Y C 0.567 176.511 175.900 0.074 0.000 1.169 33 Y CA -0.445 57.699 58.100 0.072 0.000 1.285 33 Y CB -0.023 38.499 38.460 0.103 0.000 1.078 33 Y HN -0.071 nan 8.280 nan 0.000 0.523 34 E N 0.781 121.066 120.200 0.141 0.000 2.493 34 E HA 0.091 4.441 4.350 -0.000 0.000 0.255 34 E C 1.316 177.975 176.600 0.099 0.000 0.999 34 E CA 1.051 57.511 56.400 0.102 0.000 0.934 34 E CB 0.470 30.202 29.700 0.054 0.000 0.940 34 E HN 0.576 nan 8.360 nan 0.000 0.473 35 G N 2.870 111.731 108.800 0.101 0.000 2.199 35 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.254 35 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.254 35 G C 0.386 175.347 174.900 0.102 0.000 0.982 35 G CA 0.018 45.169 45.100 0.086 0.000 0.632 35 G HN 0.438 nan 8.290 nan 0.000 0.529 36 L N 0.042 121.351 121.223 0.143 0.000 2.456 36 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 36 L C 1.730 178.678 176.870 0.130 0.000 1.189 36 L CA 0.246 55.180 54.840 0.157 0.000 0.846 36 L CB 0.809 43.016 42.059 0.246 0.000 1.111 36 L HN 0.130 nan 8.230 nan 0.000 0.475 37 K N 0.491 120.946 120.400 0.091 0.000 2.308 37 K HA -0.040 4.280 4.320 -0.000 0.000 0.197 37 K C 2.083 178.694 176.600 0.020 0.000 1.049 37 K CA 0.907 57.230 56.287 0.059 0.000 0.991 37 K CB 0.286 32.811 32.500 0.042 0.000 0.836 37 K HN 0.766 nan 8.250 nan 0.000 0.500 38 S N 0.444 116.137 115.700 -0.013 0.000 2.368 38 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 38 S C 0.701 175.029 174.600 -0.452 0.000 1.029 38 S CA 0.673 58.749 58.200 -0.207 0.000 0.988 38 S CB -0.220 62.872 63.200 -0.180 0.000 0.838 38 S HN 0.217 nan 8.310 nan 0.000 0.462 39 H N 1.902 121.104 119.070 0.221 0.000 2.761 39 H HA 0.472 5.028 4.556 -0.000 0.000 0.263 39 H C -3.181 172.323 175.328 0.293 0.000 1.292 39 H CA -2.116 54.098 56.048 0.276 0.000 1.540 39 H CB 0.851 30.885 29.762 0.454 0.000 1.569 39 H HN 0.312 nan 8.280 nan 0.000 0.510 40 P HA 0.056 nan 4.420 nan 0.000 0.276 40 P C 1.304 178.709 177.300 0.175 0.000 1.230 40 P CA -0.441 62.776 63.100 0.195 0.000 0.776 40 P CB 1.389 33.165 31.700 0.126 0.000 0.888 41 R N 2.704 123.315 120.500 0.185 0.000 2.153 41 R HA -0.208 4.132 4.340 -0.000 0.000 0.252 41 R C 0.226 176.570 176.300 0.072 0.000 1.158 41 R CA 1.849 58.025 56.100 0.127 0.000 0.975 41 R CB -0.929 29.446 30.300 0.125 0.000 0.871 41 R HN 0.541 nan 8.270 nan 0.000 0.450 45 V N 2.903 122.764 119.914 -0.089 0.000 2.427 45 V HA 0.271 4.391 4.120 -0.000 0.000 0.268 45 V C 0.359 176.444 176.094 -0.014 0.000 1.046 45 V CA 0.105 62.353 62.300 -0.087 0.000 0.970 45 V CB 0.530 32.190 31.823 -0.272 0.000 1.001 45 V HN 0.839 nan 8.190 nan 0.000 0.476 46 E N 4.414 124.661 120.200 0.077 0.000 2.242 46 E HA 0.513 4.863 4.350 -0.000 0.000 0.275 46 E C -0.343 176.260 176.600 0.006 0.000 1.002 46 E CA -0.739 55.677 56.400 0.026 0.000 0.841 46 E CB 1.758 31.484 29.700 0.043 0.000 1.109 46 E HN 0.477 nan 8.360 nan 0.000 0.394 50 P HA 0.233 nan 4.420 nan 0.000 0.274 50 P C 1.153 178.439 177.300 -0.023 0.000 1.256 50 P CA -0.516 62.569 63.100 -0.025 0.000 0.795 50 P CB 1.286 32.968 31.700 -0.029 0.000 1.038 51 L N -0.647 120.561 121.223 -0.024 0.000 2.217 51 L HA -0.009 4.331 4.340 -0.000 0.000 0.211 51 L C 1.473 178.328 176.870 -0.025 0.000 1.107 51 L CA 0.973 55.799 54.840 -0.023 0.000 0.783 51 L CB -0.301 41.745 42.059 -0.021 0.000 0.919 51 L HN 0.440 nan 8.230 nan 0.000 0.442 52 S N -1.450 114.232 115.700 -0.030 0.000 2.500 52 S HA 0.226 4.696 4.470 -0.000 0.000 0.301 52 S C 0.558 175.135 174.600 -0.039 0.000 1.092 52 S CA -0.770 57.409 58.200 -0.035 0.000 1.030 52 S CB 1.631 64.806 63.200 -0.041 0.000 1.031 52 S HN 0.051 nan 8.310 nan 0.000 0.483 53 Q N 2.680 122.457 119.800 -0.038 0.000 2.245 53 Q HA 0.011 4.351 4.340 -0.000 0.000 0.201 53 Q C 1.353 177.322 176.000 -0.053 0.000 0.955 53 Q CA 1.329 57.108 55.803 -0.039 0.000 0.870 53 Q CB -0.024 28.694 28.738 -0.033 0.000 0.945 53 Q HN 0.811 nan 8.270 nan 0.000 0.461 54 E N 0.293 120.454 120.200 -0.064 0.000 2.046 54 E HA -0.002 4.348 4.350 -0.000 0.000 0.190 54 E C 0.484 177.016 176.600 -0.114 0.000 0.982 54 E CA 0.334 56.678 56.400 -0.093 0.000 0.800 54 E CB 0.214 29.854 29.700 -0.099 0.000 0.756 54 E HN 0.170 nan 8.360 nan 0.000 0.449 55 L N 3.155 124.322 121.223 -0.093 0.000 2.466 55 L HA 0.143 4.483 4.340 -0.000 0.000 0.248 55 L C 0.402 177.232 176.870 -0.066 0.000 1.240 55 L CA -0.267 54.520 54.840 -0.089 0.000 1.180 55 L CB -0.164 41.854 42.059 -0.068 0.000 1.413 55 L HN 0.228 nan 8.230 nan 0.000 0.406 56 N N -0.684 117.975 118.700 -0.068 0.000 2.167 56 N HA 0.062 4.802 4.740 -0.000 0.000 0.234 56 N C -0.219 175.260 175.510 -0.051 0.000 1.312 56 N CA -0.344 52.675 53.050 -0.052 0.000 0.861 56 N CB 0.170 38.631 38.487 -0.043 0.000 1.217 56 N HN 0.221 nan 8.380 nan 0.000 0.504 60 Q N 0.195 120.031 119.800 0.060 0.000 2.350 60 Q HA 0.140 4.480 4.340 -0.000 0.000 0.225 60 Q C -0.093 175.801 176.000 -0.176 0.000 0.878 60 Q CA 0.726 56.496 55.803 -0.056 0.000 0.935 60 Q CB 1.557 30.238 28.738 -0.095 0.000 1.099 60 Q HN 0.637 nan 8.270 nan 0.000 0.527 61 T N -1.406 113.145 114.554 -0.005 0.000 2.883 61 T HA 0.374 4.724 4.350 -0.000 0.000 0.301 61 T C 0.159 174.909 174.700 0.085 0.000 1.158 61 T CA -0.598 61.455 62.100 -0.078 0.000 1.007 61 T CB 1.121 69.839 68.868 -0.249 0.000 1.186 61 T HN 0.066 nan 8.240 nan 0.000 0.499 62 L N 3.164 124.455 121.223 0.113 0.000 2.478 62 L HA 0.105 4.445 4.340 -0.000 0.000 0.223 62 L C 2.275 179.191 176.870 0.077 0.000 1.140 62 L CA 0.298 55.255 54.840 0.196 0.000 0.842 62 L CB -0.439 41.797 42.059 0.297 0.000 0.953 62 L HN 0.608 nan 8.230 nan 0.000 0.452 63 L N 0.267 121.259 121.223 -0.386 0.000 1.971 63 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 63 L C 2.294 178.749 176.870 -0.691 0.000 1.072 63 L CA 2.222 56.435 54.840 -1.045 0.000 0.758 63 L CB -0.623 40.546 42.059 -1.483 0.000 0.889 63 L HN 0.033 nan 8.230 nan 0.000 0.433 64 F N 0.124 119.854 119.950 -0.367 0.000 2.171 64 F HA -0.004 4.523 4.527 -0.000 0.000 0.300 64 F C 2.531 178.104 175.800 -0.379 0.000 1.090 64 F CA 1.143 58.820 58.000 -0.538 0.000 1.293 64 F CB -1.713 37.038 39.000 -0.414 0.000 1.013 64 F HN 0.200 nan 8.300 nan 0.000 0.486 65 G N 0.175 108.997 108.800 0.036 0.000 2.469 65 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 65 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 65 G C 2.079 176.789 174.900 -0.318 0.000 1.150 65 G CA 1.036 46.109 45.100 -0.043 0.000 0.763 65 G HN 0.524 nan 8.290 nan 0.000 0.561 66 G N 0.876 109.363 108.800 -0.522 0.000 2.440 66 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 66 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 66 G C 1.817 176.181 174.900 -0.894 0.000 1.154 66 G CA 0.839 45.189 45.100 -1.250 0.000 0.767 66 G HN 0.437 nan 8.290 nan 0.000 0.552 67 L N 0.096 120.895 121.223 -0.708 0.000 2.046 67 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 67 L C 2.870 179.464 176.870 -0.461 0.000 1.077 67 L CA 1.400 55.795 54.840 -0.742 0.000 0.747 67 L CB -0.536 40.679 42.059 -1.406 0.000 0.896 67 L HN 0.305 nan 8.230 nan 0.000 0.432 68 E N -0.287 119.725 120.200 -0.312 0.000 2.077 68 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 68 E C 2.119 178.670 176.600 -0.082 0.000 0.989 68 E CA 1.809 58.201 56.400 -0.013 0.000 0.800 68 E CB -0.135 29.606 29.700 0.068 0.000 0.746 68 E HN 0.449 nan 8.360 nan 0.000 0.452 69 T N 1.387 115.806 114.554 -0.225 0.000 2.821 69 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 69 T C 1.951 176.540 174.700 -0.184 0.000 1.046 69 T CA 0.655 62.624 62.100 -0.218 0.000 1.139 69 T CB -0.100 68.554 68.868 -0.355 0.000 0.871 69 T HN 0.057 nan 8.240 nan 0.000 0.454 70 L N 0.588 121.648 121.223 -0.272 0.000 2.005 70 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 70 L C 2.914 179.725 176.870 -0.098 0.000 1.072 70 L CA 1.057 55.774 54.840 -0.205 0.000 0.744 70 L CB -0.727 41.182 42.059 -0.250 0.000 0.895 70 L HN 0.251 nan 8.230 nan 0.000 0.433 71 S N -1.003 114.662 115.700 -0.057 0.000 2.368 71 S HA -0.333 4.137 4.470 -0.000 0.000 0.226 71 S C 2.147 176.765 174.600 0.030 0.000 1.044 71 S CA 1.803 60.015 58.200 0.020 0.000 1.062 71 S CB -0.495 62.766 63.200 0.103 0.000 0.931 71 S HN 0.515 nan 8.310 nan 0.000 0.440 72 H N 0.855 119.898 119.070 -0.045 0.000 2.319 72 H HA -0.072 4.484 4.556 -0.000 0.000 0.297 72 H C 1.965 177.267 175.328 -0.045 0.000 1.097 72 H CA 1.968 57.992 56.048 -0.041 0.000 1.285 72 H CB -0.398 29.331 29.762 -0.056 0.000 1.368 72 H HN 0.444 nan 8.280 nan 0.000 0.495 73 N N 0.368 119.007 118.700 -0.102 0.000 2.376 73 N HA -0.055 4.685 4.740 -0.000 0.000 0.177 73 N C 2.351 177.836 175.510 -0.040 0.000 1.024 73 N CA 0.334 53.283 53.050 -0.169 0.000 0.893 73 N CB 0.183 38.475 38.487 -0.324 0.000 0.980 73 N HN 0.346 nan 8.380 nan 0.000 0.439 74 L N 0.999 122.199 121.223 -0.039 0.000 2.046 74 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 74 L C 2.497 179.359 176.870 -0.014 0.000 1.077 74 L CA 1.074 55.911 54.840 -0.004 0.000 0.747 74 L CB -0.245 41.805 42.059 -0.014 0.000 0.896 74 L HN 0.044 nan 8.230 nan 0.000 0.432 75 R N -0.126 120.346 120.500 -0.047 0.000 2.127 75 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 75 R C 1.816 178.077 176.300 -0.064 0.000 1.134 75 R CA 1.151 57.217 56.100 -0.057 0.000 0.975 75 R CB -0.094 30.160 30.300 -0.078 0.000 0.865 75 R HN 0.309 nan 8.270 nan 0.000 0.447 76 R N 0.394 120.848 120.500 -0.077 0.000 2.391 76 R HA 0.069 4.409 4.340 -0.000 0.000 0.249 76 R C -0.142 176.164 176.300 0.010 0.000 0.957 76 R CA -0.046 56.029 56.100 -0.041 0.000 1.093 76 R CB 0.530 30.797 30.300 -0.055 0.000 1.156 76 R HN -0.067 nan 8.270 nan 0.000 0.526 77 K N -0.526 119.882 120.400 0.012 0.000 3.339 77 K HA -0.171 4.149 4.320 -0.000 0.000 0.299 77 K C -0.973 175.618 176.600 -0.015 0.000 1.270 77 K CA 0.770 57.054 56.287 -0.005 0.000 0.875 77 K CB -2.452 30.026 32.500 -0.037 0.000 1.298 77 K HN 0.429 nan 8.250 nan 0.000 0.485 78 H N 0.522 119.572 119.070 -0.033 0.000 3.004 78 H HA 0.086 4.642 4.556 -0.000 0.000 0.316 78 H C 1.850 177.176 175.328 -0.003 0.000 1.014 78 H CA 0.588 56.627 56.048 -0.016 0.000 1.454 78 H CB 0.384 30.136 29.762 -0.017 0.000 1.472 78 H HN 0.070 nan 8.280 nan 0.000 0.571 79 L N 1.671 122.935 121.223 0.069 0.000 2.270 79 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 79 L C 0.587 177.513 176.870 0.093 0.000 1.104 79 L CA 0.682 55.559 54.840 0.062 0.000 0.804 79 L CB 0.277 42.357 42.059 0.035 0.000 0.937 79 L HN 0.436 nan 8.230 nan 0.000 0.450 80 S N 0.255 116.032 115.700 0.129 0.000 2.775 80 S HA 0.484 4.954 4.470 -0.000 0.000 0.277 80 S C -0.966 173.766 174.600 0.219 0.000 1.156 80 S CA -0.585 57.720 58.200 0.176 0.000 1.081 80 S CB 0.555 63.849 63.200 0.157 0.000 1.054 80 S HN 0.064 nan 8.310 nan 0.000 0.482 81 L N 5.276 126.598 121.223 0.166 0.000 2.294 81 L HA 0.540 4.880 4.340 -0.000 0.000 0.283 81 L C -1.401 175.510 176.870 0.068 0.000 1.015 81 L CA -0.678 54.229 54.840 0.112 0.000 0.831 81 L CB 0.960 43.019 42.059 0.001 0.000 1.217 81 L HN 0.613 nan 8.230 nan 0.000 0.420 82 Y N 4.764 124.950 120.300 -0.190 0.000 2.402 82 Y HA 0.598 5.148 4.550 -0.000 0.000 0.332 82 Y C -0.213 175.635 175.900 -0.086 0.000 0.960 82 Y CA -0.743 57.066 58.100 -0.486 0.000 1.228 82 Y CB 0.982 38.688 38.460 -1.258 0.000 1.120 82 Y HN 0.346 nan 8.280 nan 0.000 0.491 83 L N 4.729 126.237 121.223 0.476 0.000 2.341 83 L HA 0.751 5.091 4.340 -0.000 0.000 0.267 83 L C -0.761 176.660 176.870 0.917 0.000 1.009 83 L CA -1.199 53.990 54.840 0.583 0.000 0.819 83 L CB 2.106 44.280 42.059 0.190 0.000 1.323 83 L HN 0.482 nan 8.230 nan 0.000 0.425 84 F N -0.650 119.576 119.950 0.459 0.000 2.645 84 F HA 0.815 5.342 4.527 -0.000 0.000 0.310 84 F C -0.997 174.907 175.800 0.173 0.000 1.102 84 F CA -0.686 57.467 58.000 0.254 0.000 0.952 84 F CB 1.905 40.818 39.000 -0.145 0.000 1.326 84 F HN 0.543 nan 8.300 nan 0.000 0.456 85 E N 1.924 122.220 120.200 0.158 0.000 2.321 85 E HA 0.386 4.735 4.350 -0.000 0.000 0.278 85 E C -2.522 174.046 176.600 -0.052 0.000 0.902 85 E CA -0.622 55.818 56.400 0.066 0.000 0.758 85 E CB 1.532 31.391 29.700 0.265 0.000 1.213 85 E HN 0.704 nan 8.360 nan 0.000 0.426 86 W N 2.669 124.024 121.300 0.092 0.000 2.433 86 W HA 0.730 5.390 4.660 -0.000 0.000 0.315 86 W C 0.432 176.969 176.519 0.031 0.000 1.087 86 W CA -0.319 57.032 57.345 0.011 0.000 1.205 86 W CB 2.206 31.634 29.460 -0.054 0.000 1.288 86 W HN 0.674 nan 8.180 nan 0.000 0.504 87 G N 1.909 110.856 108.800 0.246 0.000 2.547 87 G HA2 0.385 4.345 3.960 -0.000 0.000 0.291 87 G HA3 0.385 4.345 3.960 -0.000 0.000 0.291 87 G C -2.132 172.825 174.900 0.095 0.000 1.471 87 G CA -1.197 44.004 45.100 0.169 0.000 0.798 87 G HN 0.277 nan 8.290 nan 0.000 0.504 88 K N -0.769 119.648 120.400 0.028 0.000 2.098 88 K HA 0.702 5.022 4.320 -0.000 0.000 0.261 88 K C -0.636 175.758 176.600 -0.343 0.000 0.987 88 K CA -0.403 55.786 56.287 -0.163 0.000 0.916 88 K CB 1.207 33.584 32.500 -0.205 0.000 1.039 88 K HN 0.542 nan 8.250 nan 0.000 0.455 89 C N 2.049 121.054 119.300 -0.491 0.000 2.848 89 C HA 0.625 5.085 4.460 -0.000 0.000 0.317 89 C C -1.565 173.040 174.990 -0.641 0.000 1.260 89 C CA -0.800 57.962 59.018 -0.426 0.000 1.656 89 C CB 0.613 28.275 27.740 -0.129 0.000 2.174 89 C HN 0.787 nan 8.230 nan 0.000 0.479 90 Y N 0.827 121.050 120.300 -0.127 0.000 2.504 90 Y HA 0.755 5.305 4.550 -0.000 0.000 0.344 90 Y C 0.108 175.825 175.900 -0.305 0.000 1.023 90 Y CA -0.849 57.093 58.100 -0.264 0.000 1.020 90 Y CB 1.306 39.642 38.460 -0.207 0.000 1.282 90 Y HN 0.734 nan 8.280 nan 0.000 0.454 91 R N 0.619 120.938 120.500 -0.302 0.000 2.716 91 R HA 0.642 4.982 4.340 -0.000 0.000 0.271 91 R C -2.170 173.853 176.300 -0.463 0.000 1.028 91 R CA -0.830 55.086 56.100 -0.307 0.000 0.883 91 R CB 1.423 31.589 30.300 -0.222 0.000 1.250 91 R HN 0.427 nan 8.270 nan 0.000 0.465 92 F N 0.746 120.618 119.950 -0.130 0.000 2.379 92 F HA 0.379 4.906 4.527 -0.000 0.000 0.332 92 F C 0.399 176.069 175.800 -0.217 0.000 1.096 92 F CA -0.329 57.609 58.000 -0.103 0.000 1.105 92 F CB 1.166 40.174 39.000 0.013 0.000 1.189 92 F HN 0.442 nan 8.300 nan 0.000 0.515 93 H N 0.705 119.936 119.070 0.269 0.000 2.489 93 H HA 0.563 5.118 4.556 -0.000 0.000 0.322 93 H C -0.032 175.378 175.328 0.137 0.000 1.091 93 H CA -0.778 55.366 56.048 0.160 0.000 1.291 93 H CB 1.032 30.862 29.762 0.112 0.000 1.436 93 H HN 0.790 nan 8.280 nan 0.000 0.480 94 A N 2.570 125.519 122.820 0.217 0.000 2.531 94 A HA 0.407 4.727 4.320 -0.000 0.000 0.236 94 A C 0.453 178.099 177.584 0.103 0.000 1.062 94 A CA -0.048 52.062 52.037 0.122 0.000 0.760 94 A CB -0.225 18.832 19.000 0.094 0.000 0.995 94 A HN 0.846 nan 8.150 nan 0.000 0.501 95 A N 2.275 125.131 122.820 0.059 0.000 2.450 95 A HA 0.393 4.713 4.320 -0.000 0.000 0.255 95 A C 1.032 178.637 177.584 0.035 0.000 1.096 95 A CA -0.052 52.012 52.037 0.044 0.000 0.778 95 A CB 0.105 19.118 19.000 0.021 0.000 1.031 95 A HN 0.893 nan 8.150 nan 0.000 0.494 96 K N 1.118 121.537 120.400 0.031 0.000 2.097 96 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 96 K C 0.869 177.478 176.600 0.016 0.000 1.050 96 K CA 1.480 57.781 56.287 0.022 0.000 0.938 96 K CB -0.102 32.408 32.500 0.016 0.000 0.718 96 K HN 0.859 nan 8.250 nan 0.000 0.442 97 R N 0.330 120.839 120.500 0.014 0.000 2.720 97 R HA 0.264 4.604 4.340 -0.000 0.000 0.272 97 R C 0.102 176.406 176.300 0.008 0.000 0.991 97 R CA -0.476 55.630 56.100 0.010 0.000 1.010 97 R CB 0.740 31.045 30.300 0.009 0.000 1.141 97 R HN -0.117 nan 8.270 nan 0.000 0.494 98 T N -2.743 111.814 114.554 0.005 0.000 3.273 98 T HA 0.135 4.485 4.350 -0.000 0.000 0.254 98 T C -0.212 174.488 174.700 0.000 0.000 1.002 98 T CA -0.405 61.697 62.100 0.002 0.000 0.913 98 T CB -0.126 68.743 68.868 0.002 0.000 1.056 98 T HN 0.534 nan 8.240 nan 0.000 0.576 99 D N 1.045 121.446 120.400 0.001 0.000 2.327 99 D HA 0.147 4.787 4.640 -0.000 0.000 0.205 99 D C 1.515 177.814 176.300 -0.001 0.000 0.989 99 D CA 0.539 54.539 54.000 0.001 0.000 0.873 99 D CB 0.608 41.410 40.800 0.003 0.000 0.955 99 D HN 0.617 nan 8.370 nan 0.000 0.515 100 E N -0.365 119.834 120.200 -0.003 0.000 3.788 100 E HA 0.238 4.588 4.350 -0.000 0.000 0.252 100 E C -0.064 176.527 176.600 -0.016 0.000 1.028 100 E CA -0.189 56.207 56.400 -0.007 0.000 0.965 100 E CB 0.422 30.120 29.700 -0.003 0.000 2.914 100 E HN -0.164 nan 8.360 nan 0.000 0.544 101 T N 2.004 116.544 114.554 -0.024 0.000 2.943 101 T HA 0.216 4.566 4.350 -0.000 0.000 0.284 101 T C -2.002 172.672 174.700 -0.043 0.000 1.015 101 T CA -1.309 60.765 62.100 -0.044 0.000 1.042 101 T CB 1.541 70.367 68.868 -0.069 0.000 1.055 101 T HN 0.052 nan 8.240 nan 0.000 0.500 102 P HA 0.035 nan 4.420 nan 0.000 0.218 102 P C -0.254 177.013 177.300 -0.054 0.000 1.148 102 P CA 0.715 63.788 63.100 -0.045 0.000 0.822 102 P CB 0.157 31.828 31.700 -0.050 0.000 0.784 103 L N -1.218 119.932 121.223 -0.123 0.000 2.282 103 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 103 L C 0.772 177.591 176.870 -0.084 0.000 1.033 103 L CA -1.149 53.594 54.840 -0.161 0.000 0.807 103 L CB 0.254 42.003 42.059 -0.516 0.000 1.209 103 L HN -0.112 nan 8.230 nan 0.000 0.423 104 A N 3.282 126.130 122.820 0.047 0.000 3.748 104 A HA 0.845 5.165 4.320 -0.000 0.000 0.180 104 A C 0.479 178.193 177.584 0.217 0.000 1.758 104 A CA 0.266 52.365 52.037 0.103 0.000 1.736 104 A CB -0.750 18.317 19.000 0.111 0.000 1.559 104 A HN 0.725 nan 8.150 nan 0.000 0.575 105 A N -1.235 121.745 122.820 0.268 0.000 2.561 105 A HA 0.364 4.684 4.320 -0.000 0.000 0.234 105 A C -0.143 177.737 177.584 0.494 0.000 1.055 105 A CA 0.262 52.505 52.037 0.343 0.000 0.756 105 A CB -0.674 18.504 19.000 0.297 0.000 0.986 105 A HN 1.118 nan 8.150 nan 0.000 0.505 106 Y N 1.774 122.269 120.300 0.326 0.000 2.299 106 Y HA 0.508 5.058 4.550 -0.000 0.000 0.326 106 Y C 0.125 176.072 175.900 0.078 0.000 1.164 106 Y CA 0.016 58.196 58.100 0.132 0.000 1.234 106 Y CB 0.724 39.228 38.460 0.074 0.000 1.219 106 Y HN 0.927 nan 8.280 nan 0.000 0.497 107 A N 5.712 128.114 122.820 -0.697 0.000 2.486 107 A HA 0.650 4.970 4.320 -0.000 0.000 0.300 107 A C -1.565 175.656 177.584 -0.606 0.000 1.048 107 A CA -0.880 50.888 52.037 -0.449 0.000 0.696 107 A CB 1.347 20.291 19.000 -0.092 0.000 1.278 107 A HN 0.826 nan 8.150 nan 0.000 0.405 108 E N 1.362 121.350 120.200 -0.354 0.000 2.343 108 E HA 0.707 5.057 4.350 -0.000 0.000 0.270 108 E C -1.881 174.608 176.600 -0.186 0.000 0.895 108 E CA -0.894 55.306 56.400 -0.333 0.000 0.767 108 E CB 2.652 32.190 29.700 -0.270 0.000 1.248 108 E HN 0.617 nan 8.360 nan 0.000 0.440 109 D N 1.378 121.656 120.400 -0.204 0.000 2.736 109 D HA 0.178 4.818 4.640 -0.000 0.000 0.223 109 D C -1.215 175.058 176.300 -0.045 0.000 1.231 109 D CA -0.573 53.383 54.000 -0.072 0.000 0.818 109 D CB 1.641 42.428 40.800 -0.022 0.000 1.587 109 D HN 0.301 nan 8.370 nan 0.000 0.463 110 D N 1.163 121.602 120.400 0.066 0.000 2.308 110 D HA 0.338 4.978 4.640 -0.000 0.000 0.251 110 D C 0.092 176.508 176.300 0.194 0.000 1.127 110 D CA -0.017 54.072 54.000 0.148 0.000 0.876 110 D CB 1.610 42.576 40.800 0.276 0.000 1.176 110 D HN 0.207 nan 8.370 nan 0.000 0.446 111 R N 1.128 121.720 120.500 0.154 0.000 2.807 111 R HA 0.529 4.869 4.340 -0.000 0.000 0.276 111 R C -0.938 175.393 176.300 0.053 0.000 0.979 111 R CA -1.144 55.022 56.100 0.111 0.000 0.928 111 R CB 2.067 32.396 30.300 0.048 0.000 1.191 111 R HN 0.224 nan 8.270 nan 0.000 0.471 112 L N 0.809 121.965 121.223 -0.111 0.000 2.305 112 L HA 0.602 4.941 4.340 -0.000 0.000 0.284 112 L C -0.443 176.182 176.870 -0.407 0.000 1.013 112 L CA 0.053 54.605 54.840 -0.479 0.000 0.819 112 L CB 1.745 43.334 42.059 -0.783 0.000 1.227 112 L HN 0.739 nan 8.230 nan 0.000 0.417 113 G N 6.084 114.666 108.800 -0.364 0.000 2.388 113 G HA2 0.698 4.658 3.960 -0.000 0.000 0.330 113 G HA3 0.698 4.658 3.960 -0.000 0.000 0.330 113 G C -1.089 173.464 174.900 -0.578 0.000 1.142 113 G CA -0.501 44.289 45.100 -0.516 0.000 0.908 113 G HN 0.622 nan 8.290 nan 0.000 0.473 114 I N 1.032 121.121 120.570 -0.801 0.000 2.534 114 I HA 0.409 4.578 4.170 -0.000 0.000 0.288 114 I C -1.067 174.941 176.117 -0.182 0.000 1.077 114 I CA -0.733 60.396 61.300 -0.286 0.000 1.051 114 I CB 2.349 40.169 38.000 -0.300 0.000 1.234 114 I HN 0.366 nan 8.210 nan 0.000 0.425 115 W N 6.803 128.286 121.300 0.306 0.000 2.739 115 W HA 0.656 5.316 4.660 -0.000 0.000 0.331 115 W C -0.912 175.670 176.519 0.105 0.000 1.049 115 W CA -0.647 56.829 57.345 0.219 0.000 1.234 115 W CB 2.478 32.007 29.460 0.115 0.000 1.404 115 W HN 0.196 nan 8.180 nan 0.000 0.477 116 I N 3.092 123.776 120.570 0.189 0.000 2.533 116 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 116 I C -0.711 175.367 176.117 -0.064 0.000 1.056 116 I CA -0.490 60.700 61.300 -0.183 0.000 1.057 116 I CB 2.276 40.111 38.000 -0.275 0.000 1.240 116 I HN 0.260 nan 8.210 nan 0.000 0.423 117 C N 4.946 124.149 119.300 -0.162 0.000 3.006 117 C HA 0.833 5.293 4.460 -0.000 0.000 0.359 117 C C 0.463 175.432 174.990 -0.034 0.000 1.103 117 C CA 0.871 59.838 59.018 -0.084 0.000 1.286 117 C CB 0.568 28.262 27.740 -0.077 0.000 1.694 117 C HN 1.194 nan 8.230 nan 0.000 0.511 118 G N 4.936 113.742 108.800 0.009 0.000 2.545 118 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.240 118 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.240 118 G C -1.000 173.957 174.900 0.095 0.000 1.172 118 G CA -0.098 45.033 45.100 0.051 0.000 0.949 118 G HN 0.978 nan 8.290 nan 0.000 0.574 119 Q N 0.817 120.685 119.800 0.113 0.000 2.235 119 Q HA 0.500 4.840 4.340 -0.000 0.000 0.250 119 Q C 0.644 176.742 176.000 0.163 0.000 0.909 119 Q CA -0.586 55.290 55.803 0.122 0.000 0.910 119 Q CB 1.670 30.469 28.738 0.101 0.000 1.223 119 Q HN 0.650 nan 8.270 nan 0.000 0.432 120 R N 0.887 121.454 120.500 0.111 0.000 2.442 120 R HA 0.205 4.545 4.340 -0.000 0.000 0.291 120 R C -0.356 175.865 176.300 -0.132 0.000 1.069 120 R CA -0.173 55.948 56.100 0.035 0.000 1.022 120 R CB 0.613 30.830 30.300 -0.137 0.000 0.976 120 R HN 0.411 nan 8.270 nan 0.000 0.443 121 V N 5.958 125.749 119.914 -0.205 0.000 2.530 121 V HA 0.199 4.319 4.120 -0.000 0.000 0.282 121 V C -0.280 175.597 176.094 -0.362 0.000 1.048 121 V CA 0.003 62.129 62.300 -0.290 0.000 0.997 121 V CB 0.831 32.387 31.823 -0.446 0.000 0.987 121 V HN 0.825 nan 8.190 nan 0.000 0.477 129 E N 1.428 121.664 120.200 0.061 0.000 2.489 129 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 129 E C 0.368 177.023 176.600 0.093 0.000 1.057 129 E CA -0.060 56.380 56.400 0.066 0.000 0.866 129 E CB 0.236 29.965 29.700 0.048 0.000 0.916 129 E HN 0.467 nan 8.360 nan 0.000 0.500 130 E N 3.771 124.050 120.200 0.132 0.000 2.463 130 E HA 0.018 4.367 4.350 -0.000 0.000 0.248 130 E C -1.953 174.732 176.600 0.142 0.000 1.106 130 E CA -1.784 54.713 56.400 0.161 0.000 0.946 130 E CB 0.468 30.336 29.700 0.279 0.000 0.971 130 E HN 0.038 nan 8.360 nan 0.000 0.478 131 P HA 0.033 nan 4.420 nan 0.000 0.274 131 P C -0.437 176.944 177.300 0.135 0.000 1.246 131 P CA -0.469 62.707 63.100 0.126 0.000 0.795 131 P CB 0.772 32.548 31.700 0.126 0.000 1.006 132 T N -1.510 113.140 114.554 0.160 0.000 2.766 132 T HA 0.465 4.815 4.350 -0.000 0.000 0.295 132 T C 0.420 175.195 174.700 0.125 0.000 1.024 132 T CA -0.408 61.781 62.100 0.150 0.000 1.018 132 T CB 0.016 68.979 68.868 0.160 0.000 1.002 132 T HN 0.635 nan 8.240 nan 0.000 0.532 133 S N -0.651 114.961 115.700 -0.147 0.000 2.607 133 S HA 0.417 4.887 4.470 -0.000 0.000 0.273 133 S C 0.752 174.754 174.600 -0.996 0.000 1.148 133 S CA -0.408 57.472 58.200 -0.534 0.000 0.833 133 S CB 1.382 64.557 63.200 -0.042 0.000 1.130 133 S HN 0.719 nan 8.310 nan 0.000 0.470 134 V N 0.960 120.110 119.914 -1.274 0.000 2.720 134 V HA -0.035 4.085 4.120 -0.000 0.000 0.256 134 V C 1.551 177.320 176.094 -0.543 0.000 1.082 134 V CA 1.853 63.646 62.300 -0.845 0.000 1.101 134 V CB -1.282 30.199 31.823 -0.570 0.000 0.693 134 V HN 0.786 nan 8.190 nan 0.000 0.479 135 F N 0.567 120.388 119.950 -0.215 0.000 2.234 135 F HA -0.076 4.451 4.527 0.000 0.000 0.299 135 F C 2.375 178.096 175.800 -0.132 0.000 1.087 135 F CA 1.755 59.679 58.000 -0.126 0.000 1.340 135 F CB -0.537 38.417 39.000 -0.076 0.000 1.031 135 F HN 0.218 nan 8.300 nan 0.000 0.500 136 E N 0.097 120.302 120.200 0.007 0.000 2.077 136 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 136 E C 2.143 178.723 176.600 -0.032 0.000 0.989 136 E CA 1.012 57.422 56.400 0.016 0.000 0.800 136 E CB -0.323 29.400 29.700 0.039 0.000 0.746 136 E HN 0.246 nan 8.360 nan 0.000 0.452 137 L N 1.721 122.868 121.223 -0.127 0.000 2.017 137 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 137 L C 2.203 178.835 176.870 -0.395 0.000 1.073 137 L CA 1.873 56.610 54.840 -0.171 0.000 0.745 137 L CB -0.373 41.611 42.059 -0.125 0.000 0.894 137 L HN -0.089 nan 8.230 nan 0.000 0.432 138 K N -0.678 119.390 120.400 -0.553 0.000 2.044 138 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 138 K C 1.973 178.361 176.600 -0.355 0.000 1.049 138 K CA 1.614 57.457 56.287 -0.741 0.000 0.927 138 K CB -0.291 31.936 32.500 -0.456 0.000 0.713 138 K HN 0.457 nan 8.250 nan 0.000 0.443 139 A N 0.823 123.543 122.820 -0.167 0.000 1.902 139 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 139 A C 2.270 179.807 177.584 -0.079 0.000 1.181 139 A CA 1.906 53.900 52.037 -0.072 0.000 0.623 139 A CB -0.887 18.112 19.000 -0.003 0.000 0.818 139 A HN 0.353 nan 8.150 nan 0.000 0.443 140 V N -2.220 117.644 119.914 -0.084 0.000 2.453 140 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 140 V C 2.129 178.109 176.094 -0.190 0.000 1.048 140 V CA 2.086 64.326 62.300 -0.100 0.000 1.049 140 V CB -1.141 30.651 31.823 -0.053 0.000 0.672 140 V HN 0.196 nan 8.190 nan 0.000 0.457 141 V N 0.683 120.438 119.914 -0.265 0.000 2.255 141 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 141 V C 2.771 178.739 176.094 -0.210 0.000 1.051 141 V CA 2.755 64.879 62.300 -0.294 0.000 1.018 141 V CB -0.874 30.689 31.823 -0.433 0.000 0.641 141 V HN 0.682 nan 8.190 nan 0.000 0.445 142 E N -0.564 119.536 120.200 -0.166 0.000 2.097 142 E HA -0.304 4.046 4.350 -0.000 0.000 0.196 142 E C 2.318 178.906 176.600 -0.020 0.000 1.000 142 E CA 1.629 58.005 56.400 -0.040 0.000 0.804 142 E CB -0.084 29.623 29.700 0.011 0.000 0.740 142 E HN 0.637 nan 8.360 nan 0.000 0.454 143 Q N -0.690 119.082 119.800 -0.046 0.000 2.230 143 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 143 Q C 2.083 178.064 176.000 -0.031 0.000 0.963 143 Q CA 0.831 56.618 55.803 -0.027 0.000 0.866 143 Q CB 0.358 29.077 28.738 -0.031 0.000 0.931 143 Q HN 0.176 nan 8.270 nan 0.000 0.452 144 V N 0.591 120.462 119.914 -0.072 0.000 2.379 144 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 144 V C 2.045 178.141 176.094 0.003 0.000 1.044 144 V CA 1.415 63.688 62.300 -0.045 0.000 1.036 144 V CB -0.389 31.369 31.823 -0.107 0.000 0.664 144 V HN 0.372 nan 8.190 nan 0.000 0.453 145 L N -0.579 120.618 121.223 -0.043 0.000 2.083 145 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 145 L C 2.698 179.577 176.870 0.015 0.000 1.083 145 L CA 1.728 56.541 54.840 -0.045 0.000 0.752 145 L CB -0.808 41.170 42.059 -0.136 0.000 0.899 145 L HN 0.489 nan 8.230 nan 0.000 0.433 146 C N 0.375 119.696 119.300 0.037 0.000 2.429 146 C HA -0.160 4.300 4.460 -0.000 0.000 0.277 146 C C 3.046 178.072 174.990 0.060 0.000 1.262 146 C CA 0.850 59.900 59.018 0.052 0.000 1.733 146 C CB -0.607 27.162 27.740 0.048 0.000 2.010 146 C HN 0.477 nan 8.230 nan 0.000 0.483 147 R N 0.930 121.474 120.500 0.073 0.000 2.200 147 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 147 R C 1.440 177.858 176.300 0.196 0.000 1.127 147 R CA 2.032 58.209 56.100 0.128 0.000 0.989 147 R CB -0.512 29.866 30.300 0.130 0.000 0.869 147 R HN 0.624 nan 8.270 nan 0.000 0.459 148 V N -3.223 116.750 119.914 0.099 0.000 3.177 148 V HA 0.468 4.588 4.120 -0.000 0.000 0.342 148 V C 0.801 176.821 176.094 -0.123 0.000 1.379 148 V CA 0.088 62.354 62.300 -0.056 0.000 1.191 148 V CB -0.199 31.517 31.823 -0.178 0.000 1.167 148 V HN 0.297 nan 8.190 nan 0.000 0.471 149 G N 1.316 110.106 108.800 -0.017 0.000 2.221 149 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.265 149 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.265 149 G C -0.139 174.748 174.900 -0.021 0.000 1.041 149 G CA 0.538 45.626 45.100 -0.019 0.000 0.807 149 G HN 0.690 nan 8.290 nan 0.000 0.502 150 I N 0.599 121.171 120.570 0.003 0.000 2.328 150 I HA 0.337 4.507 4.170 -0.000 0.000 0.287 150 I C 0.496 176.692 176.117 0.131 0.000 1.012 150 I CA -0.631 60.701 61.300 0.053 0.000 1.195 150 I CB 1.192 39.213 38.000 0.035 0.000 1.350 150 I HN 0.113 nan 8.210 nan 0.000 0.464 151 E N 2.763 123.022 120.200 0.099 0.000 2.318 151 E HA 0.119 4.469 4.350 -0.000 0.000 0.265 151 E C 1.175 177.773 176.600 -0.003 0.000 1.069 151 E CA -0.191 56.244 56.400 0.058 0.000 0.893 151 E CB 1.197 30.897 29.700 -0.000 0.000 1.076 151 E HN 0.683 nan 8.360 nan 0.000 0.414 152 T N -0.953 113.535 114.554 -0.111 0.000 2.849 152 T HA -0.160 4.189 4.350 -0.000 0.000 0.270 152 T C 1.700 176.059 174.700 -0.569 0.000 1.066 152 T CA 0.980 62.817 62.100 -0.439 0.000 1.130 152 T CB -0.328 68.412 68.868 -0.213 0.000 0.864 152 T HN 0.592 nan 8.240 nan 0.000 0.481 153 G N 0.618 109.248 108.800 -0.283 0.000 2.572 153 G HA2 0.280 4.240 3.960 -0.000 0.000 0.216 153 G HA3 0.280 4.240 3.960 -0.000 0.000 0.216 153 G C 1.603 176.390 174.900 -0.189 0.000 1.133 153 G CA 0.359 45.332 45.100 -0.211 0.000 0.791 153 G HN 0.715 nan 8.290 nan 0.000 0.538 154 A N -0.505 122.213 122.820 -0.170 0.000 2.169 154 A HA 0.487 4.807 4.320 -0.000 0.000 0.212 154 A C 0.546 178.164 177.584 0.058 0.000 1.153 154 A CA 0.490 52.515 52.037 -0.020 0.000 0.756 154 A CB -0.299 18.745 19.000 0.074 0.000 0.813 154 A HN 0.668 nan 8.150 nan 0.000 0.471 155 Y N -3.147 117.142 120.300 -0.018 0.000 2.625 155 Y HA 0.663 5.213 4.550 -0.000 0.000 0.338 155 Y C -0.378 175.517 175.900 -0.007 0.000 1.123 155 Y CA -0.821 57.270 58.100 -0.015 0.000 1.046 155 Y CB 0.580 39.032 38.460 -0.015 0.000 1.299 155 Y HN 0.019 nan 8.280 nan 0.000 0.464 156 T N -0.035 114.634 114.554 0.190 0.000 2.916 156 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 156 T C -1.426 173.391 174.700 0.195 0.000 1.064 156 T CA -0.881 61.293 62.100 0.122 0.000 1.011 156 T CB 1.737 70.626 68.868 0.036 0.000 1.152 156 T HN 0.566 nan 8.240 nan 0.000 0.510 157 L N 1.702 123.011 121.223 0.143 0.000 2.275 157 L HA 0.574 4.914 4.340 -0.000 0.000 0.288 157 L C 0.328 177.203 176.870 0.008 0.000 1.046 157 L CA -0.095 54.800 54.840 0.092 0.000 0.805 157 L CB 0.917 43.054 42.059 0.130 0.000 1.193 157 L HN 0.694 nan 8.230 nan 0.000 0.426 158 K N 1.342 121.716 120.400 -0.044 0.000 2.318 158 K HA 0.523 4.843 4.320 -0.000 0.000 0.249 158 K C -0.482 176.047 176.600 -0.118 0.000 0.942 158 K CA -0.852 55.397 56.287 -0.063 0.000 0.808 158 K CB 1.913 34.386 32.500 -0.044 0.000 1.189 158 K HN 0.455 nan 8.250 nan 0.000 0.428 159 T N 1.768 116.259 114.554 -0.105 0.000 2.908 159 T HA 0.132 4.482 4.350 -0.000 0.000 0.301 159 T C -0.054 174.570 174.700 -0.127 0.000 1.019 159 T CA -0.008 62.015 62.100 -0.128 0.000 1.152 159 T CB 0.553 69.370 68.868 -0.086 0.000 0.966 159 T HN 0.620 nan 8.240 nan 0.000 0.540 160 A N 2.386 125.106 122.820 -0.167 0.000 2.311 160 A HA 0.610 4.930 4.320 -0.000 0.000 0.334 160 A C -0.142 177.385 177.584 -0.095 0.000 1.139 160 A CA -0.777 51.174 52.037 -0.144 0.000 0.830 160 A CB 1.014 19.884 19.000 -0.215 0.000 1.234 160 A HN 0.708 nan 8.150 nan 0.000 0.483 161 D N 1.102 121.468 120.400 -0.056 0.000 2.460 161 D HA 0.210 4.850 4.640 -0.000 0.000 0.268 161 D C -1.010 175.293 176.300 0.005 0.000 1.153 161 D CA -0.121 53.867 54.000 -0.021 0.000 0.929 161 D CB 0.070 40.862 40.800 -0.014 0.000 1.015 161 D HN 0.397 nan 8.370 nan 0.000 0.502 162 N N 2.116 120.840 118.700 0.039 0.000 2.442 162 N HA 0.092 4.832 4.740 -0.000 0.000 0.274 162 N C 0.052 175.663 175.510 0.169 0.000 1.002 162 N CA -0.464 52.655 53.050 0.115 0.000 0.910 162 N CB 1.552 40.158 38.487 0.199 0.000 1.244 162 N HN 0.193 nan 8.380 nan 0.000 0.492 163 D N 3.611 124.076 120.400 0.109 0.000 2.363 163 D HA -0.051 4.589 4.640 -0.000 0.000 0.226 163 D C 1.521 177.867 176.300 0.077 0.000 1.020 163 D CA 0.234 54.291 54.000 0.094 0.000 0.892 163 D CB 0.025 40.869 40.800 0.073 0.000 0.900 163 D HN 0.508 nan 8.370 nan 0.000 0.531 164 L N -1.162 120.095 121.223 0.056 0.000 2.275 164 L HA -0.029 4.311 4.340 -0.000 0.000 0.215 164 L C 0.206 176.905 176.870 -0.284 0.000 1.119 164 L CA 0.760 55.505 54.840 -0.159 0.000 0.790 164 L CB -0.322 41.536 42.059 -0.336 0.000 0.919 164 L HN 0.011 nan 8.230 nan 0.000 0.443 165 Y N -2.171 118.134 120.300 0.008 0.000 2.468 165 Y HA 0.435 4.985 4.550 -0.000 0.000 0.342 165 Y C 0.936 176.834 175.900 -0.004 0.000 1.021 165 Y CA -0.541 57.558 58.100 -0.002 0.000 1.079 165 Y CB 1.564 40.014 38.460 -0.017 0.000 1.226 165 Y HN -0.241 nan 8.280 nan 0.000 0.460 166 A N 1.523 124.443 122.820 0.167 0.000 1.930 166 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 166 A C 0.464 178.098 177.584 0.083 0.000 1.175 166 A CA 1.522 53.619 52.037 0.100 0.000 0.627 166 A CB -0.384 18.661 19.000 0.075 0.000 0.815 166 A HN 0.659 nan 8.150 nan 0.000 0.443 167 S N -3.262 112.490 115.700 0.087 0.000 2.535 167 S HA 0.762 5.232 4.470 -0.000 0.000 0.272 167 S C -0.677 173.835 174.600 -0.147 0.000 1.149 167 S CA -0.092 58.095 58.200 -0.022 0.000 0.888 167 S CB 1.243 64.425 63.200 -0.029 0.000 1.110 167 S HN 1.704 nan 8.310 nan 0.000 0.463 171 V N 2.501 122.373 119.914 -0.070 0.000 2.364 171 V HA 0.404 4.524 4.120 -0.000 0.000 0.272 171 V C -0.089 175.981 176.094 -0.039 0.000 1.036 171 V CA -0.247 62.033 62.300 -0.035 0.000 0.880 171 V CB 1.007 32.753 31.823 -0.127 0.000 0.991 171 V HN 0.496 nan 8.190 nan 0.000 0.460 172 K N 2.869 123.286 120.400 0.030 0.000 2.471 172 K HA 0.524 4.844 4.320 -0.000 0.000 0.252 172 K C 0.160 176.813 176.600 0.090 0.000 0.938 172 K CA -0.501 55.803 56.287 0.028 0.000 0.796 172 K CB 1.875 34.382 32.500 0.012 0.000 1.161 172 K HN 0.851 nan 8.250 nan 0.000 0.425 173 T N 0.449 115.043 114.554 0.067 0.000 2.856 173 T HA 0.108 4.458 4.350 -0.000 0.000 0.306 173 T C 1.264 175.998 174.700 0.057 0.000 1.062 173 T CA -0.382 61.773 62.100 0.093 0.000 1.083 173 T CB 0.959 69.853 68.868 0.045 0.000 0.984 173 T HN 0.562 nan 8.240 nan 0.000 0.542 174 R N 0.884 121.413 120.500 0.047 0.000 2.133 174 R HA -0.097 4.243 4.340 -0.000 0.000 0.247 174 R C 2.670 178.974 176.300 0.006 0.000 1.151 174 R CA 2.034 58.143 56.100 0.016 0.000 0.971 174 R CB -0.877 29.424 30.300 0.002 0.000 0.866 174 R HN 0.778 nan 8.270 nan 0.000 0.447 175 S N -1.764 113.939 115.700 0.005 0.000 2.527 175 S HA 0.184 4.654 4.470 -0.000 0.000 0.222 175 S C 1.247 175.844 174.600 -0.004 0.000 0.985 175 S CA 0.653 58.850 58.200 -0.004 0.000 0.921 175 S CB 0.734 63.928 63.200 -0.010 0.000 0.772 175 S HN 0.620 nan 8.310 nan 0.000 0.529 176 G N 1.559 110.359 108.800 0.001 0.000 2.144 176 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 176 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 176 G C -0.046 174.850 174.900 -0.007 0.000 0.988 176 G CA -0.256 44.843 45.100 -0.002 0.000 0.659 176 G HN 0.430 nan 8.290 nan 0.000 0.522 177 K N 0.842 121.236 120.400 -0.010 0.000 2.363 177 K HA 0.399 4.719 4.320 -0.000 0.000 0.289 177 K C 0.748 177.335 176.600 -0.021 0.000 1.063 177 K CA -0.777 55.499 56.287 -0.019 0.000 0.967 177 K CB 0.204 32.686 32.500 -0.030 0.000 0.987 177 K HN 0.272 nan 8.250 nan 0.000 0.473 178 L N 6.037 127.248 121.223 -0.021 0.000 2.584 178 L HA -0.049 4.291 4.340 -0.000 0.000 0.272 178 L C 0.316 177.162 176.870 -0.040 0.000 1.195 178 L CA 0.816 55.639 54.840 -0.028 0.000 0.920 178 L CB 0.290 42.338 42.059 -0.019 0.000 1.173 178 L HN 0.762 nan 8.230 nan 0.000 0.489 179 L N 5.104 126.289 121.223 -0.063 0.000 2.513 179 L HA 0.477 4.817 4.340 -0.000 0.000 0.222 179 L C 1.119 177.943 176.870 -0.077 0.000 1.096 179 L CA 0.392 55.181 54.840 -0.085 0.000 0.857 179 L CB -0.447 41.520 42.059 -0.153 0.000 1.026 179 L HN 0.927 nan 8.230 nan 0.000 0.469 180 G N -0.773 107.983 108.800 -0.074 0.000 2.356 180 G HA2 0.217 4.177 3.960 -0.000 0.000 0.288 180 G HA3 0.217 4.177 3.960 -0.000 0.000 0.288 180 G C -1.258 173.589 174.900 -0.088 0.000 1.302 180 G CA -0.583 44.472 45.100 -0.076 0.000 0.887 180 G HN -0.195 nan 8.290 nan 0.000 0.521 181 T N 0.053 114.542 114.554 -0.108 0.000 2.916 181 T HA 0.757 5.107 4.350 -0.000 0.000 0.305 181 T C -1.222 173.380 174.700 -0.163 0.000 1.119 181 T CA -0.116 61.873 62.100 -0.186 0.000 1.008 181 T CB 1.735 70.509 68.868 -0.156 0.000 1.129 181 T HN 1.662 nan 8.240 nan 0.000 0.480 182 F N -0.759 118.966 119.950 -0.374 0.000 2.641 182 F HA 0.927 5.454 4.527 -0.000 0.000 0.308 182 F C -0.187 175.391 175.800 -0.371 0.000 1.105 182 F CA -0.586 57.227 58.000 -0.312 0.000 0.964 182 F CB 1.258 40.108 39.000 -0.249 0.000 1.294 182 F HN 1.004 nan 8.300 nan 0.000 0.442 183 G N 0.609 109.422 108.800 0.020 0.000 2.360 183 G HA2 0.453 4.413 3.960 -0.000 0.000 0.276 183 G HA3 0.453 4.413 3.960 -0.000 0.000 0.276 183 G C -1.882 173.254 174.900 0.393 0.000 1.256 183 G CA -0.551 44.544 45.100 -0.008 0.000 0.890 183 G HN 0.762 nan 8.290 nan 0.000 0.486 184 T N 0.958 115.729 114.554 0.362 0.000 2.758 184 T HA 0.546 4.895 4.350 -0.000 0.000 0.285 184 T C 0.416 175.266 174.700 0.250 0.000 0.981 184 T CA -0.260 62.023 62.100 0.306 0.000 0.965 184 T CB 1.534 70.546 68.868 0.239 0.000 0.927 184 T HN 0.594 nan 8.240 nan 0.000 0.448 185 V N 4.230 124.191 119.914 0.078 0.000 2.763 185 V HA 0.107 4.227 4.120 -0.000 0.000 0.306 185 V C 1.201 177.270 176.094 -0.042 0.000 1.059 185 V CA -0.404 61.843 62.300 -0.087 0.000 1.138 185 V CB 0.627 32.338 31.823 -0.188 0.000 0.940 185 V HN 1.123 nan 8.190 nan 0.000 0.489 186 S N 3.232 118.902 115.700 -0.050 0.000 2.563 186 S HA -0.018 4.452 4.470 -0.000 0.000 0.284 186 S C 1.259 175.859 174.600 -0.001 0.000 1.331 186 S CA 0.286 58.487 58.200 0.003 0.000 1.047 186 S CB 0.783 63.992 63.200 0.014 0.000 0.859 186 S HN 0.794 nan 8.310 nan 0.000 0.514 187 T N 1.676 116.239 114.554 0.015 0.000 2.684 187 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 187 T C 1.746 176.458 174.700 0.021 0.000 1.036 187 T CA 1.635 63.744 62.100 0.014 0.000 1.148 187 T CB -0.486 68.394 68.868 0.020 0.000 0.863 187 T HN 0.799 nan 8.240 nan 0.000 0.436 188 E N 0.879 121.096 120.200 0.028 0.000 2.110 188 E HA -0.080 4.269 4.350 -0.000 0.000 0.193 188 E C 2.232 178.867 176.600 0.057 0.000 0.988 188 E CA 0.934 57.355 56.400 0.036 0.000 0.804 188 E CB -0.265 29.457 29.700 0.036 0.000 0.745 188 E HN 0.478 nan 8.360 nan 0.000 0.458 189 L N 0.879 122.144 121.223 0.069 0.000 2.072 189 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 189 L C 2.767 179.749 176.870 0.186 0.000 1.079 189 L CA 1.126 56.051 54.840 0.142 0.000 0.752 189 L CB -0.574 41.540 42.059 0.090 0.000 0.906 189 L HN 0.224 nan 8.230 nan 0.000 0.436 190 I N -3.031 117.579 120.570 0.067 0.000 2.394 190 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 190 I C 2.476 178.644 176.117 0.084 0.000 1.136 190 I CA 1.252 62.584 61.300 0.052 0.000 1.425 190 I CB -0.361 37.621 38.000 -0.028 0.000 1.079 190 I HN 0.056 nan 8.210 nan 0.000 0.425 191 K N 1.335 121.769 120.400 0.057 0.000 2.057 191 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 191 K C 2.293 178.912 176.600 0.031 0.000 1.050 191 K CA 1.280 57.588 56.287 0.036 0.000 0.935 191 K CB -0.474 32.037 32.500 0.019 0.000 0.715 191 K HN 0.400 nan 8.250 nan 0.000 0.439 192 R N -0.191 120.329 120.500 0.034 0.000 2.103 192 R HA -0.122 4.218 4.340 -0.000 0.000 0.242 192 R C 1.639 177.823 176.300 -0.194 0.000 1.142 192 R CA 1.489 57.541 56.100 -0.081 0.000 0.960 192 R CB -0.162 30.068 30.300 -0.116 0.000 0.858 192 R HN 0.113 nan 8.270 nan 0.000 0.439 193 F N 0.564 120.480 119.950 -0.056 0.000 2.692 193 F HA 0.130 4.657 4.527 -0.000 0.000 0.303 193 F C 0.294 176.067 175.800 -0.045 0.000 1.114 193 F CA 0.066 58.030 58.000 -0.061 0.000 1.361 193 F CB 0.209 39.150 39.000 -0.099 0.000 1.063 193 F HN 0.035 nan 8.300 nan 0.000 0.550 194 E N 0.510 120.755 120.200 0.075 0.000 2.539 194 E HA -0.248 4.102 4.350 -0.000 0.000 0.253 194 E C -0.225 176.400 176.600 0.041 0.000 1.145 194 E CA 0.127 56.551 56.400 0.040 0.000 0.738 194 E CB -1.586 28.126 29.700 0.020 0.000 1.308 194 E HN 0.428 nan 8.360 nan 0.000 0.409 195 I N 1.364 121.963 120.570 0.049 0.000 2.352 195 I HA 0.042 4.212 4.170 -0.000 0.000 0.290 195 I C 1.192 177.308 176.117 -0.002 0.000 1.036 195 I CA -0.181 61.125 61.300 0.010 0.000 1.336 195 I CB 0.877 38.867 38.000 -0.017 0.000 1.407 195 I HN -0.038 nan 8.210 nan 0.000 0.497 196 E N 6.311 126.507 120.200 -0.006 0.000 2.311 196 E HA 0.160 4.509 4.350 -0.000 0.000 0.198 196 E C -0.327 176.266 176.600 -0.011 0.000 1.115 196 E CA 0.049 56.447 56.400 -0.004 0.000 1.140 196 E CB 0.277 29.978 29.700 0.001 0.000 1.204 196 E HN 0.589 nan 8.360 nan 0.000 0.446 197 Q N 0.199 119.982 119.800 -0.029 0.000 2.594 197 Q HA 0.298 4.638 4.340 -0.000 0.000 0.278 197 Q C -2.867 173.074 176.000 -0.098 0.000 0.961 197 Q CA -1.844 53.934 55.803 -0.043 0.000 0.844 197 Q CB 2.140 30.857 28.738 -0.036 0.000 1.475 197 Q HN -0.094 nan 8.270 nan 0.000 0.389 198 P HA 0.182 nan 4.420 nan 0.000 0.274 198 P C -1.356 175.648 177.300 -0.493 0.000 1.231 198 P CA -0.307 62.615 63.100 -0.297 0.000 0.790 198 P CB 0.748 32.267 31.700 -0.301 0.000 0.951 199 V N 3.167 122.775 119.914 -0.509 0.000 2.487 199 V HA 0.322 4.442 4.120 -0.000 0.000 0.298 199 V C -0.828 174.990 176.094 -0.461 0.000 1.028 199 V CA -0.556 61.488 62.300 -0.427 0.000 0.860 199 V CB 0.904 32.624 31.823 -0.172 0.000 0.991 199 V HN 0.396 nan 8.190 nan 0.000 0.427 200 Y N 4.909 125.258 120.300 0.082 0.000 2.335 200 Y HA 0.655 5.205 4.550 -0.000 0.000 0.339 200 Y C -0.429 175.563 175.900 0.153 0.000 0.987 200 Y CA -0.626 57.536 58.100 0.104 0.000 1.140 200 Y CB 1.451 39.933 38.460 0.037 0.000 1.173 200 Y HN 0.626 nan 8.280 nan 0.000 0.486 201 F N 2.987 122.994 119.950 0.096 0.000 2.529 201 F HA 0.856 5.383 4.527 -0.000 0.000 0.320 201 F C -1.064 174.731 175.800 -0.007 0.000 1.118 201 F CA -1.168 56.737 58.000 -0.157 0.000 0.915 201 F CB 1.137 39.921 39.000 -0.361 0.000 1.161 201 F HN 0.534 nan 8.300 nan 0.000 0.445 202 A N 4.447 126.761 122.820 -0.843 0.000 2.355 202 A HA 0.706 5.026 4.320 -0.000 0.000 0.324 202 A C -1.355 175.438 177.584 -1.318 0.000 1.117 202 A CA -0.639 50.937 52.037 -0.770 0.000 0.785 202 A CB 1.375 20.139 19.000 -0.393 0.000 1.254 202 A HN 0.813 nan 8.150 nan 0.000 0.453 203 E N 1.810 121.511 120.200 -0.831 0.000 2.283 203 E HA 0.558 4.908 4.350 -0.000 0.000 0.258 203 E C -1.752 174.682 176.600 -0.276 0.000 0.893 203 E CA -0.313 55.734 56.400 -0.589 0.000 0.798 203 E CB 0.970 30.435 29.700 -0.392 0.000 1.242 203 E HN 0.636 nan 8.360 nan 0.000 0.414 204 L N 4.947 126.037 121.223 -0.222 0.000 2.325 204 L HA 0.476 4.816 4.340 -0.000 0.000 0.278 204 L C -0.372 176.506 176.870 0.013 0.000 1.023 204 L CA -1.149 53.629 54.840 -0.103 0.000 0.811 204 L CB 1.373 43.372 42.059 -0.101 0.000 1.249 204 L HN 0.528 nan 8.230 nan 0.000 0.431 205 L N 2.603 123.853 121.223 0.044 0.000 2.282 205 L HA 0.100 4.440 4.340 -0.000 0.000 0.287 205 L C 0.896 177.874 176.870 0.179 0.000 1.075 205 L CA -0.133 54.765 54.840 0.096 0.000 0.839 205 L CB 0.744 42.829 42.059 0.044 0.000 1.219 205 L HN 0.817 nan 8.230 nan 0.000 0.434 206 W N 4.088 125.412 121.300 0.040 0.000 2.363 206 W HA -0.175 4.485 4.660 -0.000 0.000 0.296 206 W C 1.366 177.899 176.519 0.024 0.000 1.212 206 W CA 1.081 58.475 57.345 0.082 0.000 1.260 206 W CB 0.386 29.959 29.460 0.189 0.000 1.131 206 W HN 0.733 nan 8.180 nan 0.000 0.530 207 D N 0.435 120.873 120.400 0.062 0.000 2.097 207 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 207 D C 2.254 178.469 176.300 -0.142 0.000 0.989 207 D CA 1.810 55.765 54.000 -0.075 0.000 0.827 207 D CB -0.446 40.352 40.800 -0.004 0.000 0.966 207 D HN 0.162 nan 8.370 nan 0.000 0.456 208 A N 0.410 123.179 122.820 -0.085 0.000 2.019 208 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 208 A C 1.256 178.739 177.584 -0.168 0.000 1.164 208 A CA 0.694 52.669 52.037 -0.104 0.000 0.644 208 A CB -0.180 18.785 19.000 -0.060 0.000 0.805 208 A HN 0.071 nan 8.150 nan 0.000 0.449 209 L N 0.000 121.088 121.223 -0.225 0.000 2.949 209 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 209 L CA 0.000 54.650 54.840 -0.317 0.000 0.813 209 L CB 0.000 41.916 42.059 -0.239 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502