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 1rlm_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKVIVTDMD GTFLNDAKTY NQPRFMAQYQ ELKKRGIKFV VASGNQYYQL DATA SEQUENCE ISFFPELKDE ISFVAENGAL VYEHGKQLFH GELTRHESRI VIGELLKDKQ DATA SEQUENCE LNFVACGLQS AYVSENAPEA FVALMAKHYH RLKPVKDYQE IDDVLFKFSL DATA SEQUENCE NLPDEQIPLV IDKLHVALDG IMKPVTSGFG FIDLIIPGLH KANGISRLLK DATA SEQUENCE RWDLSPQNVV AIGDSGNDAE MLKMARYSFA MGNAAENIKQ IARYATDDNN DATA SEQUENCE HEGALNVIQA VLDNTYPFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.635 177.584 0.085 0.000 1.274 2 A CA 0.000 52.096 52.037 0.098 0.000 0.836 2 A CB 0.000 19.028 19.000 0.047 0.000 0.831 3 V N 3.848 123.758 119.914 -0.007 0.000 2.485 3 V HA 0.213 4.333 4.120 -0.000 0.000 0.287 3 V C 0.777 176.840 176.094 -0.052 0.000 1.022 3 V CA 0.486 62.758 62.300 -0.047 0.000 1.067 3 V CB 0.834 32.507 31.823 -0.251 0.000 0.967 3 V HN 0.861 nan 8.190 nan 0.000 0.479 4 K N 3.214 123.609 120.400 -0.009 0.000 2.450 4 K HA 0.351 4.671 4.320 -0.000 0.000 0.206 4 K C -0.492 176.066 176.600 -0.070 0.000 1.148 4 K CA 0.317 56.576 56.287 -0.047 0.000 1.014 4 K CB 1.559 34.048 32.500 -0.018 0.000 0.966 4 K HN 0.477 nan 8.250 nan 0.000 0.566 5 V N 1.814 121.724 119.914 -0.007 0.000 2.851 5 V HA 0.478 4.598 4.120 -0.000 0.000 0.307 5 V C -0.878 175.241 176.094 0.041 0.000 1.129 5 V CA -0.823 61.482 62.300 0.008 0.000 0.932 5 V CB 2.820 34.708 31.823 0.108 0.000 1.024 5 V HN -0.050 nan 8.190 nan 0.000 0.426 6 I N 4.023 124.608 120.570 0.025 0.000 2.410 6 I HA 0.569 4.739 4.170 -0.000 0.000 0.286 6 I C -0.832 175.217 176.117 -0.113 0.000 1.009 6 I CA -0.786 60.534 61.300 0.034 0.000 1.111 6 I CB 2.065 40.143 38.000 0.131 0.000 1.262 6 I HN 0.300 nan 8.210 nan 0.000 0.443 7 V N 4.460 124.316 119.914 -0.097 0.000 2.513 7 V HA 0.625 4.744 4.120 -0.000 0.000 0.299 7 V C -0.058 175.925 176.094 -0.186 0.000 1.035 7 V CA -0.443 61.728 62.300 -0.215 0.000 0.889 7 V CB 1.945 33.716 31.823 -0.087 0.000 0.988 7 V HN 0.766 nan 8.190 nan 0.000 0.440 8 T N 1.842 116.208 114.554 -0.313 0.000 2.916 8 T HA 0.394 4.744 4.350 -0.000 0.000 0.305 8 T C -1.188 173.417 174.700 -0.157 0.000 1.119 8 T CA -0.480 61.523 62.100 -0.161 0.000 1.008 8 T CB 1.746 70.563 68.868 -0.085 0.000 1.129 8 T HN 0.873 nan 8.240 nan 0.000 0.480 9 D N 2.724 123.096 120.400 -0.047 0.000 2.354 9 D HA 0.364 5.004 4.640 -0.000 0.000 0.247 9 D C 0.986 177.269 176.300 -0.029 0.000 1.138 9 D CA -0.474 53.502 54.000 -0.040 0.000 0.958 9 D CB 0.803 41.605 40.800 0.004 0.000 1.144 9 D HN 0.317 nan 8.370 nan 0.000 0.458 10 M N 0.265 119.829 119.600 -0.059 0.000 2.473 10 M HA 0.098 4.578 4.480 -0.000 0.000 0.230 10 M C -0.020 176.244 176.300 -0.060 0.000 1.226 10 M CA 0.459 55.705 55.300 -0.091 0.000 1.235 10 M CB -1.045 31.414 32.600 -0.236 0.000 1.162 10 M HN 0.341 nan 8.290 nan 0.000 0.486 11 D N 0.980 121.337 120.400 -0.072 0.000 2.533 11 D HA 0.245 4.885 4.640 -0.000 0.000 0.236 11 D C 1.230 177.535 176.300 0.009 0.000 1.137 11 D CA 1.370 55.353 54.000 -0.029 0.000 0.867 11 D CB 0.340 41.140 40.800 -0.000 0.000 1.170 11 D HN 0.710 nan 8.370 nan 0.000 0.474 12 G N 1.963 110.774 108.800 0.019 0.000 2.220 12 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.269 12 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.269 12 G C 1.013 175.939 174.900 0.043 0.000 0.977 12 G CA 1.112 46.233 45.100 0.035 0.000 0.634 12 G HN 0.571 nan 8.290 nan 0.000 0.539 13 T N -1.444 113.137 114.554 0.045 0.000 3.426 13 T HA 0.327 4.677 4.350 -0.000 0.000 0.195 13 T C 1.468 176.216 174.700 0.081 0.000 0.963 13 T CA 0.654 62.795 62.100 0.069 0.000 1.154 13 T CB -0.167 68.748 68.868 0.079 0.000 1.377 13 T HN 0.212 nan 8.240 nan 0.000 0.342 14 F N 1.402 121.306 119.950 -0.076 0.000 2.365 14 F HA 0.289 4.816 4.527 -0.000 0.000 0.300 14 F C 0.007 175.735 175.800 -0.120 0.000 1.090 14 F CA 0.573 58.501 58.000 -0.120 0.000 1.408 14 F CB 0.070 38.959 39.000 -0.186 0.000 1.060 14 F HN 0.021 nan 8.300 nan 0.000 0.534 15 L N 0.931 122.154 121.223 0.001 0.000 2.325 15 L HA 0.237 4.577 4.340 -0.000 0.000 0.278 15 L C 0.028 176.890 176.870 -0.013 0.000 1.023 15 L CA -0.766 54.061 54.840 -0.022 0.000 0.811 15 L CB 1.011 43.047 42.059 -0.037 0.000 1.249 15 L HN 0.105 nan 8.230 nan 0.000 0.431 16 N N 0.133 118.830 118.700 -0.006 0.000 2.366 16 N HA 0.089 4.829 4.740 -0.000 0.000 0.277 16 N C 0.322 175.841 175.510 0.014 0.000 1.275 16 N CA -0.392 52.657 53.050 -0.002 0.000 0.964 16 N CB 0.265 38.739 38.487 -0.021 0.000 1.167 16 N HN 0.440 nan 8.380 nan 0.000 0.568 17 D N -0.955 119.454 120.400 0.015 0.000 2.218 17 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 17 D C 1.245 177.558 176.300 0.022 0.000 0.976 17 D CA 1.480 55.492 54.000 0.021 0.000 0.853 17 D CB -0.463 40.350 40.800 0.020 0.000 0.939 17 D HN 0.701 nan 8.370 nan 0.000 0.481 18 A N 0.054 122.884 122.820 0.017 0.000 2.238 18 A HA 0.024 4.344 4.320 -0.000 0.000 0.208 18 A C 0.710 178.322 177.584 0.047 0.000 1.177 18 A CA 0.183 52.232 52.037 0.020 0.000 0.804 18 A CB -0.015 18.987 19.000 0.003 0.000 0.823 18 A HN -0.007 nan 8.150 nan 0.000 0.482 19 K N -0.525 119.916 120.400 0.068 0.000 3.192 19 K HA -0.115 4.205 4.320 -0.000 0.000 0.278 19 K C 0.207 176.941 176.600 0.223 0.000 1.164 19 K CA 1.218 57.591 56.287 0.143 0.000 0.816 19 K CB -2.581 30.023 32.500 0.173 0.000 1.256 19 K HN 0.905 nan 8.250 nan 0.000 0.497 20 T N -2.929 111.707 114.554 0.136 0.000 2.887 20 T HA 0.812 5.162 4.350 -0.000 0.000 0.292 20 T C -0.433 174.339 174.700 0.120 0.000 1.087 20 T CA -0.513 61.660 62.100 0.122 0.000 1.009 20 T CB 2.152 71.016 68.868 -0.007 0.000 1.203 20 T HN 0.401 nan 8.240 nan 0.000 0.518 21 Y N -0.798 119.457 120.300 -0.075 0.000 2.644 21 Y HA 0.673 5.223 4.550 -0.000 0.000 0.338 21 Y C -0.473 175.355 175.900 -0.120 0.000 1.119 21 Y CA -1.494 56.493 58.100 -0.189 0.000 1.060 21 Y CB 0.974 39.192 38.460 -0.404 0.000 1.294 21 Y HN 0.605 nan 8.280 nan 0.000 0.472 22 N N 2.073 120.757 118.700 -0.026 0.000 2.466 22 N HA 0.049 4.789 4.740 -0.000 0.000 0.263 22 N C 0.237 175.771 175.510 0.041 0.000 1.178 22 N CA 0.523 53.551 53.050 -0.036 0.000 0.983 22 N CB 0.681 39.173 38.487 0.009 0.000 1.331 22 N HN 0.905 nan 8.380 nan 0.000 0.500 23 Q N 2.463 122.164 119.800 -0.166 0.000 2.079 23 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 23 Q C -0.805 175.260 176.000 0.108 0.000 0.974 23 Q CA 1.357 57.134 55.803 -0.043 0.000 0.840 23 Q CB -0.371 28.225 28.738 -0.237 0.000 0.898 23 Q HN 0.535 nan 8.270 nan 0.000 0.430 24 P HA -0.163 nan 4.420 nan 0.000 0.216 24 P C 0.981 178.318 177.300 0.061 0.000 1.153 24 P CA 1.101 64.224 63.100 0.038 0.000 0.848 24 P CB -0.055 31.648 31.700 0.005 0.000 0.787 25 R N -1.130 119.417 120.500 0.078 0.000 2.073 25 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 25 R C 2.178 178.559 176.300 0.135 0.000 1.134 25 R CA 1.461 57.612 56.100 0.084 0.000 0.952 25 R CB -0.960 29.386 30.300 0.077 0.000 0.850 25 R HN 0.078 nan 8.270 nan 0.000 0.433 26 F N 0.765 120.776 119.950 0.101 0.000 2.171 26 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 26 F C 2.191 178.070 175.800 0.131 0.000 1.090 26 F CA 1.338 59.424 58.000 0.144 0.000 1.293 26 F CB -0.189 38.999 39.000 0.313 0.000 1.013 26 F HN 0.009 nan 8.300 nan 0.000 0.486 27 M N 0.111 119.690 119.600 -0.035 0.000 2.159 27 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 27 M C 2.406 178.629 176.300 -0.130 0.000 1.063 27 M CA 1.615 56.844 55.300 -0.118 0.000 1.110 27 M CB -1.365 31.256 32.600 0.035 0.000 1.374 27 M HN 0.336 nan 8.290 nan 0.000 0.411 28 A N -0.282 122.486 122.820 -0.085 0.000 1.873 28 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 28 A C 1.968 179.471 177.584 -0.135 0.000 1.186 28 A CA 1.411 53.399 52.037 -0.083 0.000 0.616 28 A CB -0.650 18.323 19.000 -0.045 0.000 0.823 28 A HN 0.602 nan 8.150 nan 0.000 0.442 29 Q N -1.874 117.835 119.800 -0.152 0.000 2.061 29 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 29 Q C 2.052 177.890 176.000 -0.270 0.000 0.984 29 Q CA 1.885 57.586 55.803 -0.169 0.000 0.846 29 Q CB -0.427 28.257 28.738 -0.090 0.000 0.902 29 Q HN 0.807 nan 8.270 nan 0.000 0.421 30 Y N 1.740 121.689 120.300 -0.586 0.000 2.165 30 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 30 Y C 2.230 177.936 175.900 -0.325 0.000 1.155 30 Y CA 1.514 59.260 58.100 -0.589 0.000 1.164 30 Y CB -0.027 37.910 38.460 -0.873 0.000 0.978 30 Y HN 0.069 nan 8.280 nan 0.000 0.513 31 Q N 0.612 120.192 119.800 -0.367 0.000 2.124 31 Q HA -0.185 4.154 4.340 -0.000 0.000 0.202 31 Q C 2.051 177.857 176.000 -0.323 0.000 0.977 31 Q CA 1.952 57.554 55.803 -0.335 0.000 0.850 31 Q CB -0.339 28.302 28.738 -0.162 0.000 0.901 31 Q HN 0.692 nan 8.270 nan 0.000 0.429 32 E N 0.411 120.451 120.200 -0.266 0.000 2.028 32 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 32 E C 2.267 178.715 176.600 -0.253 0.000 0.988 32 E CA 0.715 56.987 56.400 -0.213 0.000 0.799 32 E CB -0.189 29.412 29.700 -0.165 0.000 0.755 32 E HN 0.228 nan 8.360 nan 0.000 0.447 33 L N 1.248 122.288 121.223 -0.305 0.000 2.013 33 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 33 L C 2.722 179.388 176.870 -0.340 0.000 1.073 33 L CA 1.442 56.108 54.840 -0.291 0.000 0.753 33 L CB -0.489 41.414 42.059 -0.260 0.000 0.890 33 L HN 0.100 nan 8.230 nan 0.000 0.432 34 K N 0.663 120.748 120.400 -0.525 0.000 2.032 34 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 34 K C 2.252 178.692 176.600 -0.266 0.000 1.048 34 K CA 1.763 57.779 56.287 -0.452 0.000 0.927 34 K CB -0.073 32.076 32.500 -0.586 0.000 0.712 34 K HN 0.114 nan 8.250 nan 0.000 0.441 35 K N 0.506 120.762 120.400 -0.240 0.000 2.152 35 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 35 K C 1.701 178.217 176.600 -0.141 0.000 1.048 35 K CA 1.346 57.535 56.287 -0.163 0.000 0.933 35 K CB 0.102 32.515 32.500 -0.145 0.000 0.721 35 K HN 0.151 nan 8.250 nan 0.000 0.447 36 R N -1.190 119.214 120.500 -0.159 0.000 2.317 36 R HA 0.077 4.417 4.340 -0.000 0.000 0.208 36 R C 0.856 177.075 176.300 -0.136 0.000 0.914 36 R CA 0.561 56.579 56.100 -0.136 0.000 1.060 36 R CB 0.578 30.793 30.300 -0.141 0.000 1.015 36 R HN 0.408 nan 8.270 nan 0.000 0.498 37 G N 1.829 110.536 108.800 -0.156 0.000 2.143 37 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 37 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 37 G C 0.115 174.909 174.900 -0.177 0.000 0.991 37 G CA -0.185 44.822 45.100 -0.155 0.000 0.689 37 G HN 0.243 nan 8.290 nan 0.000 0.522 38 I N 0.782 121.246 120.570 -0.177 0.000 2.352 38 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 38 I C 0.856 176.881 176.117 -0.153 0.000 1.036 38 I CA -0.412 60.790 61.300 -0.162 0.000 1.336 38 I CB 0.961 38.877 38.000 -0.140 0.000 1.407 38 I HN -0.015 nan 8.210 nan 0.000 0.497 39 K N 5.456 125.728 120.400 -0.213 0.000 2.237 39 K HA 0.337 4.657 4.320 -0.000 0.000 0.270 39 K C -0.844 175.758 176.600 0.003 0.000 1.015 39 K CA -0.228 55.927 56.287 -0.220 0.000 0.949 39 K CB 0.964 33.053 32.500 -0.685 0.000 0.976 39 K HN 0.332 nan 8.250 nan 0.000 0.472 40 F N 2.686 122.599 119.950 -0.061 0.000 2.467 40 F HA 0.391 4.918 4.527 -0.000 0.000 0.336 40 F C -1.137 174.571 175.800 -0.152 0.000 1.123 40 F CA -0.789 57.179 58.000 -0.053 0.000 0.964 40 F CB 1.082 40.110 39.000 0.047 0.000 1.136 40 F HN 0.097 nan 8.300 nan 0.000 0.447 41 V N 6.449 125.888 119.914 -0.792 0.000 2.540 41 V HA 0.480 4.600 4.120 -0.000 0.000 0.302 41 V C -0.806 174.714 176.094 -0.958 0.000 1.035 41 V CA -0.963 60.942 62.300 -0.658 0.000 0.873 41 V CB 1.733 33.416 31.823 -0.233 0.000 0.992 41 V HN 0.545 nan 8.190 nan 0.000 0.428 42 V N 3.829 123.227 119.914 -0.860 0.000 2.370 42 V HA 0.756 4.876 4.120 -0.000 0.000 0.279 42 V C 0.369 176.284 176.094 -0.299 0.000 1.029 42 V CA -0.273 61.628 62.300 -0.666 0.000 0.870 42 V CB 1.454 32.866 31.823 -0.684 0.000 0.984 42 V HN 1.009 nan 8.190 nan 0.000 0.451 43 A N 4.210 126.902 122.820 -0.213 0.000 2.311 43 A HA 0.857 5.177 4.320 -0.000 0.000 0.306 43 A C -0.250 177.303 177.584 -0.052 0.000 1.189 43 A CA -0.356 51.628 52.037 -0.089 0.000 0.791 43 A CB 1.531 20.485 19.000 -0.076 0.000 1.172 43 A HN 0.804 nan 8.150 nan 0.000 0.481 44 S N 1.114 116.808 115.700 -0.010 0.000 2.607 44 S HA 0.629 5.099 4.470 -0.000 0.000 0.273 44 S C 0.873 175.480 174.600 0.012 0.000 1.148 44 S CA 0.250 58.446 58.200 -0.007 0.000 0.833 44 S CB 1.252 64.436 63.200 -0.026 0.000 1.130 44 S HN 1.349 nan 8.310 nan 0.000 0.470 45 G N 1.640 110.447 108.800 0.011 0.000 2.813 45 G HA2 0.091 4.051 3.960 -0.000 0.000 0.209 45 G HA3 0.091 4.051 3.960 -0.000 0.000 0.209 45 G C 0.370 175.265 174.900 -0.007 0.000 1.150 45 G CA -0.086 45.027 45.100 0.023 0.000 0.785 45 G HN 0.613 nan 8.290 nan 0.000 0.535 46 N N 0.515 119.189 118.700 -0.043 0.000 2.354 46 N HA 0.118 4.858 4.740 -0.000 0.000 0.246 46 N C 0.231 175.667 175.510 -0.124 0.000 1.285 46 N CA -0.190 52.772 53.050 -0.147 0.000 0.925 46 N CB 0.444 38.865 38.487 -0.109 0.000 1.174 46 N HN 0.233 nan 8.380 nan 0.000 0.478 47 Q N 0.120 119.779 119.800 -0.236 0.000 2.364 47 Q HA -0.067 4.273 4.340 -0.000 0.000 0.267 47 Q C 0.583 176.566 176.000 -0.029 0.000 0.999 47 Q CA -0.197 55.605 55.803 -0.002 0.000 0.886 47 Q CB 0.398 29.198 28.738 0.104 0.000 1.243 47 Q HN 0.606 nan 8.270 nan 0.000 0.415 48 Y N 4.335 124.564 120.300 -0.119 0.000 2.114 48 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 48 Y C 0.857 176.452 175.900 -0.508 0.000 1.165 48 Y CA 2.107 59.974 58.100 -0.389 0.000 1.148 48 Y CB -0.250 37.892 38.460 -0.532 0.000 0.972 48 Y HN 0.779 nan 8.280 nan 0.000 0.504 49 Y N 0.374 120.490 120.300 -0.307 0.000 2.421 49 Y HA -0.202 4.348 4.550 -0.000 0.000 0.292 49 Y C 2.491 178.164 175.900 -0.378 0.000 1.136 49 Y CA 1.205 59.084 58.100 -0.369 0.000 1.255 49 Y CB -0.400 38.003 38.460 -0.096 0.000 0.991 49 Y HN 0.416 nan 8.280 nan 0.000 0.552 50 Q N -0.017 119.601 119.800 -0.303 0.000 2.250 50 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 50 Q C 1.520 177.348 176.000 -0.288 0.000 0.941 50 Q CA 1.227 56.649 55.803 -0.636 0.000 0.872 50 Q CB -0.712 27.669 28.738 -0.596 0.000 0.965 50 Q HN 0.485 nan 8.270 nan 0.000 0.480 51 L N 1.008 122.106 121.223 -0.210 0.000 2.056 51 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 51 L C 2.492 179.383 176.870 0.034 0.000 1.078 51 L CA 1.406 56.251 54.840 0.009 0.000 0.749 51 L CB -0.695 41.334 42.059 -0.050 0.000 0.901 51 L HN 0.435 nan 8.230 nan 0.000 0.433 52 I N -2.638 117.647 120.570 -0.475 0.000 2.756 52 I HA -0.149 4.021 4.170 -0.000 0.000 0.262 52 I C 2.568 178.649 176.117 -0.061 0.000 1.225 52 I CA 1.223 62.306 61.300 -0.362 0.000 1.472 52 I CB -0.489 37.059 38.000 -0.753 0.000 1.094 52 I HN 0.220 nan 8.210 nan 0.000 0.454 53 S N 1.215 116.849 115.700 -0.110 0.000 2.447 53 S HA -0.053 4.417 4.470 -0.000 0.000 0.233 53 S C 1.586 176.060 174.600 -0.209 0.000 1.006 53 S CA 0.716 58.827 58.200 -0.147 0.000 0.957 53 S CB -0.928 62.160 63.200 -0.186 0.000 0.773 53 S HN 0.568 nan 8.310 nan 0.000 0.507 54 F N 0.399 120.312 119.950 -0.061 0.000 2.664 54 F HA 0.391 4.918 4.527 -0.000 0.000 0.296 54 F C 0.316 175.845 175.800 -0.452 0.000 1.125 54 F CA -0.061 57.801 58.000 -0.230 0.000 1.444 54 F CB 0.089 38.866 39.000 -0.372 0.000 1.114 54 F HN 0.163 nan 8.300 nan 0.000 0.576 55 F N -0.734 119.387 119.950 0.286 0.000 2.623 55 F HA 0.349 4.876 4.527 -0.000 0.000 0.361 55 F C -1.922 173.961 175.800 0.139 0.000 1.469 55 F CA -2.216 55.931 58.000 0.244 0.000 1.126 55 F CB -0.117 39.035 39.000 0.253 0.000 1.221 55 F HN -0.194 nan 8.300 nan 0.000 0.536 56 P HA -0.207 nan 4.420 nan 0.000 0.217 56 P C 1.108 178.479 177.300 0.118 0.000 1.151 56 P CA 1.795 64.957 63.100 0.104 0.000 0.849 56 P CB 0.270 31.997 31.700 0.045 0.000 0.787 57 E N -1.006 119.278 120.200 0.140 0.000 2.170 57 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 57 E C 1.587 178.258 176.600 0.119 0.000 0.981 57 E CA 0.695 57.165 56.400 0.117 0.000 0.830 57 E CB -0.257 29.507 29.700 0.107 0.000 0.775 57 E HN 0.294 nan 8.360 nan 0.000 0.470 58 L N 0.767 122.085 121.223 0.158 0.000 2.693 58 L HA 0.160 4.500 4.340 -0.000 0.000 0.235 58 L C 2.116 179.044 176.870 0.097 0.000 1.127 58 L CA -0.135 54.743 54.840 0.064 0.000 0.914 58 L CB 0.062 42.066 42.059 -0.093 0.000 1.193 58 L HN -0.001 nan 8.230 nan 0.000 0.502 59 K N 1.093 121.612 120.400 0.197 0.000 2.127 59 K HA -0.266 4.054 4.320 -0.000 0.000 0.212 59 K C 0.892 177.628 176.600 0.228 0.000 1.050 59 K CA 2.224 58.654 56.287 0.239 0.000 0.929 59 K CB 0.073 32.643 32.500 0.117 0.000 0.715 59 K HN 0.339 nan 8.250 nan 0.000 0.457 60 D N -0.427 120.050 120.400 0.129 0.000 2.339 60 D HA -0.014 4.626 4.640 -0.000 0.000 0.217 60 D C 1.133 177.369 176.300 -0.106 0.000 1.050 60 D CA 0.486 54.545 54.000 0.100 0.000 0.856 60 D CB 0.427 41.296 40.800 0.116 0.000 0.922 60 D HN 0.453 nan 8.370 nan 0.000 0.518 61 E N 0.511 120.637 120.200 -0.124 0.000 2.132 61 E HA 0.088 4.438 4.350 -0.000 0.000 0.193 61 E C 1.407 177.911 176.600 -0.160 0.000 0.951 61 E CA 0.076 56.315 56.400 -0.268 0.000 0.843 61 E CB 0.669 30.349 29.700 -0.033 0.000 0.807 61 E HN 0.309 nan 8.360 nan 0.000 0.467 62 I N -0.676 119.826 120.570 -0.112 0.000 3.021 62 I HA 0.282 4.452 4.170 -0.000 0.000 0.303 62 I C 0.025 176.061 176.117 -0.135 0.000 1.044 62 I CA -0.651 60.564 61.300 -0.142 0.000 1.266 62 I CB 1.251 39.053 38.000 -0.331 0.000 1.447 62 I HN -0.238 nan 8.210 nan 0.000 0.593 63 S N 1.725 117.309 115.700 -0.193 0.000 2.638 63 S HA 0.716 5.186 4.470 -0.000 0.000 0.298 63 S C -0.910 173.452 174.600 -0.396 0.000 1.111 63 S CA -0.342 57.836 58.200 -0.038 0.000 1.027 63 S CB 1.279 64.613 63.200 0.224 0.000 1.064 63 S HN 0.437 nan 8.310 nan 0.000 0.525 64 F N 0.564 120.558 119.950 0.073 0.000 2.547 64 F HA 0.443 4.970 4.527 -0.000 0.000 0.316 64 F C -0.409 175.417 175.800 0.045 0.000 1.121 64 F CA -0.876 57.144 58.000 0.032 0.000 0.911 64 F CB 1.578 40.648 39.000 0.117 0.000 1.179 64 F HN 0.162 nan 8.300 nan 0.000 0.443 65 V N 3.715 123.718 119.914 0.148 0.000 2.240 65 V HA 0.628 4.748 4.120 -0.000 0.000 0.265 65 V C 0.221 176.376 176.094 0.102 0.000 1.073 65 V CA -0.613 61.739 62.300 0.087 0.000 0.857 65 V CB 0.398 32.226 31.823 0.008 0.000 1.114 65 V HN 0.853 nan 8.190 nan 0.000 0.469 66 A N 3.046 125.945 122.820 0.132 0.000 2.293 66 A HA 0.660 4.980 4.320 -0.000 0.000 0.302 66 A C 0.732 178.337 177.584 0.034 0.000 1.119 66 A CA -0.361 51.738 52.037 0.104 0.000 0.823 66 A CB 0.134 19.227 19.000 0.155 0.000 1.097 66 A HN 0.875 nan 8.150 nan 0.000 0.491 67 E N 1.131 121.357 120.200 0.044 0.000 2.228 67 E HA -0.224 4.126 4.350 -0.000 0.000 0.213 67 E C -0.411 176.200 176.600 0.018 0.000 1.282 67 E CA 0.543 56.973 56.400 0.049 0.000 0.707 67 E CB -1.398 28.347 29.700 0.075 0.000 1.150 67 E HN 0.710 nan 8.360 nan 0.000 0.362 68 N N -1.210 117.509 118.700 0.032 0.000 2.716 68 N HA -0.276 4.464 4.740 -0.000 0.000 0.250 68 N C 0.810 176.332 175.510 0.020 0.000 1.033 68 N CA 2.066 55.140 53.050 0.041 0.000 0.727 68 N CB -1.348 37.182 38.487 0.071 0.000 0.950 68 N HN 0.892 nan 8.380 nan 0.000 0.541 69 G N -2.455 106.343 108.800 -0.004 0.000 2.195 69 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.224 69 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.224 69 G C 0.962 175.862 174.900 -0.000 0.000 0.990 69 G CA 0.686 45.781 45.100 -0.010 0.000 0.639 69 G HN 0.924 nan 8.290 nan 0.000 0.514 70 A N -0.998 121.732 122.820 -0.151 0.000 2.066 70 A HA 0.603 4.923 4.320 -0.000 0.000 0.218 70 A C 0.941 178.168 177.584 -0.594 0.000 1.157 70 A CA 1.827 53.600 52.037 -0.441 0.000 0.670 70 A CB 0.098 18.592 19.000 -0.842 0.000 0.804 70 A HN 1.415 nan 8.150 nan 0.000 0.453 71 L N -0.350 120.686 121.223 -0.311 0.000 2.476 71 L HA 0.575 4.915 4.340 -0.000 0.000 0.269 71 L C -1.383 175.520 176.870 0.055 0.000 0.965 71 L CA -0.517 54.244 54.840 -0.131 0.000 0.845 71 L CB 2.141 44.154 42.059 -0.076 0.000 1.259 71 L HN -0.102 nan 8.230 nan 0.000 0.403 72 V N 5.360 125.336 119.914 0.102 0.000 2.540 72 V HA 0.517 4.637 4.120 -0.000 0.000 0.302 72 V C -1.110 175.034 176.094 0.083 0.000 1.035 72 V CA -0.595 61.783 62.300 0.129 0.000 0.873 72 V CB 1.685 33.566 31.823 0.096 0.000 0.992 72 V HN 0.597 nan 8.190 nan 0.000 0.428 73 Y N 2.121 122.428 120.300 0.011 0.000 2.429 73 Y HA 0.552 5.102 4.550 -0.000 0.000 0.342 73 Y C 0.214 176.185 175.900 0.118 0.000 1.004 73 Y CA -0.683 57.432 58.100 0.025 0.000 1.075 73 Y CB 1.974 40.442 38.460 0.013 0.000 1.214 73 Y HN 0.635 nan 8.280 nan 0.000 0.455 74 E N 3.261 123.589 120.200 0.213 0.000 2.191 74 E HA 0.150 4.500 4.350 -0.000 0.000 0.263 74 E C -0.639 176.184 176.600 0.373 0.000 0.881 74 E CA -0.526 56.027 56.400 0.255 0.000 0.757 74 E CB 0.631 30.404 29.700 0.122 0.000 1.147 74 E HN 0.838 nan 8.360 nan 0.000 0.414 75 H N 3.434 122.680 119.070 0.292 0.000 2.527 75 H HA -0.254 4.302 4.556 -0.000 0.000 0.321 75 H C 0.647 176.122 175.328 0.246 0.000 1.092 75 H CA 1.818 58.016 56.048 0.250 0.000 1.118 75 H CB -1.231 28.661 29.762 0.218 0.000 1.536 75 H HN 1.006 nan 8.280 nan 0.000 0.407 76 G N 0.451 109.482 108.800 0.384 0.000 2.184 76 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 76 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 76 G C 0.157 175.304 174.900 0.412 0.000 0.975 76 G CA 0.695 46.035 45.100 0.399 0.000 0.642 76 G HN 0.610 nan 8.290 nan 0.000 0.536 77 K N 0.312 120.890 120.400 0.295 0.000 2.345 77 K HA 0.435 4.755 4.320 -0.000 0.000 0.255 77 K C 0.170 176.579 176.600 -0.317 0.000 0.934 77 K CA -0.717 55.604 56.287 0.057 0.000 0.801 77 K CB 1.871 34.406 32.500 0.059 0.000 1.137 77 K HN 0.250 nan 8.250 nan 0.000 0.424 78 Q N 2.913 122.257 119.800 -0.760 0.000 2.247 78 Q HA -0.069 4.271 4.340 -0.000 0.000 0.288 78 Q C 0.193 175.937 176.000 -0.427 0.000 1.079 78 Q CA 0.089 55.246 55.803 -1.076 0.000 0.932 78 Q CB 0.547 28.809 28.738 -0.793 0.000 1.133 78 Q HN 0.567 nan 8.270 nan 0.000 0.377 79 L N 6.357 127.395 121.223 -0.309 0.000 2.388 79 L HA 0.430 4.770 4.340 -0.000 0.000 0.209 79 L C -0.615 176.264 176.870 0.015 0.000 1.061 79 L CA 1.005 55.779 54.840 -0.109 0.000 0.834 79 L CB 0.485 42.495 42.059 -0.081 0.000 1.029 79 L HN 0.696 nan 8.230 nan 0.000 0.473 80 F N -0.191 119.660 119.950 -0.166 0.000 2.703 80 F HA 0.507 5.034 4.527 -0.000 0.000 0.308 80 F C -1.419 174.347 175.800 -0.056 0.000 1.126 80 F CA -0.682 57.236 58.000 -0.138 0.000 0.959 80 F CB 0.872 39.781 39.000 -0.151 0.000 1.297 80 F HN 0.295 nan 8.300 nan 0.000 0.441 81 H N 1.592 119.858 119.070 -1.340 0.000 3.038 81 H HA 0.712 5.268 4.556 -0.000 0.000 0.362 81 H C -0.562 174.045 175.328 -1.201 0.000 1.167 81 H CA -0.749 54.716 56.048 -0.971 0.000 1.197 81 H CB 1.135 30.728 29.762 -0.281 0.000 1.840 81 H HN 0.859 nan 8.280 nan 0.000 0.540 82 G N 0.386 108.858 108.800 -0.546 0.000 2.599 82 G HA2 0.450 4.410 3.960 -0.000 0.000 0.264 82 G HA3 0.450 4.410 3.960 -0.000 0.000 0.264 82 G C -0.948 174.067 174.900 0.192 0.000 1.200 82 G CA -0.491 44.512 45.100 -0.161 0.000 0.896 82 G HN 0.929 nan 8.290 nan 0.000 0.536 83 E N -0.226 120.067 120.200 0.156 0.000 2.506 83 E HA 0.242 4.592 4.350 -0.000 0.000 0.308 83 E C -1.185 175.494 176.600 0.131 0.000 0.931 83 E CA -0.579 55.930 56.400 0.183 0.000 0.800 83 E CB 1.054 30.849 29.700 0.158 0.000 1.292 83 E HN 0.379 nan 8.360 nan 0.000 0.401 84 L N 3.190 124.491 121.223 0.131 0.000 2.375 84 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 84 L C 0.878 177.804 176.870 0.093 0.000 1.107 84 L CA -0.512 54.397 54.840 0.115 0.000 0.806 84 L CB 1.323 43.465 42.059 0.138 0.000 1.146 84 L HN 0.678 nan 8.230 nan 0.000 0.447 85 T N -1.344 113.264 114.554 0.091 0.000 2.828 85 T HA 0.122 4.472 4.350 -0.000 0.000 0.290 85 T C 0.988 175.743 174.700 0.091 0.000 1.019 85 T CA -0.607 61.547 62.100 0.089 0.000 1.031 85 T CB 1.187 70.119 68.868 0.107 0.000 1.001 85 T HN 0.556 nan 8.240 nan 0.000 0.531 86 R N -0.014 120.537 120.500 0.086 0.000 2.105 86 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 86 R C 2.199 178.559 176.300 0.099 0.000 1.135 86 R CA 1.952 58.099 56.100 0.078 0.000 0.967 86 R CB -1.430 28.909 30.300 0.064 0.000 0.861 86 R HN 0.957 nan 8.270 nan 0.000 0.442 87 H N 0.206 119.291 119.070 0.026 0.000 2.353 87 H HA -0.016 4.540 4.556 -0.000 0.000 0.300 87 H C 1.508 176.849 175.328 0.023 0.000 1.090 87 H CA 2.296 58.356 56.048 0.020 0.000 1.327 87 H CB 0.069 29.840 29.762 0.015 0.000 1.383 87 H HN 0.433 nan 8.280 nan 0.000 0.508 88 E N -0.394 119.793 120.200 -0.021 0.000 2.047 88 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 88 E C 2.442 179.018 176.600 -0.039 0.000 0.987 88 E CA 1.370 57.731 56.400 -0.065 0.000 0.799 88 E CB -0.045 29.677 29.700 0.036 0.000 0.752 88 E HN 0.635 nan 8.360 nan 0.000 0.449 89 S N 0.995 116.721 115.700 0.043 0.000 2.399 89 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 89 S C 1.950 176.566 174.600 0.026 0.000 1.022 89 S CA 0.743 59.010 58.200 0.112 0.000 0.983 89 S CB -0.211 63.093 63.200 0.173 0.000 0.803 89 S HN 0.114 nan 8.310 nan 0.000 0.480 90 R N 0.727 121.215 120.500 -0.019 0.000 2.081 90 R HA 0.141 4.481 4.340 -0.000 0.000 0.235 90 R C 2.307 178.543 176.300 -0.106 0.000 1.131 90 R CA 1.746 57.821 56.100 -0.042 0.000 0.960 90 R CB -0.536 29.746 30.300 -0.031 0.000 0.856 90 R HN 0.470 nan 8.270 nan 0.000 0.436 91 I N -0.122 120.344 120.570 -0.174 0.000 2.202 91 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 91 I C 2.136 178.138 176.117 -0.192 0.000 1.091 91 I CA 1.108 62.295 61.300 -0.188 0.000 1.368 91 I CB -0.204 37.656 38.000 -0.233 0.000 1.058 91 I HN 0.001 nan 8.210 nan 0.000 0.410 92 V N 1.190 120.975 119.914 -0.214 0.000 2.261 92 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 92 V C 2.310 178.121 176.094 -0.472 0.000 1.047 92 V CA 1.939 64.032 62.300 -0.345 0.000 1.015 92 V CB -0.417 31.167 31.823 -0.399 0.000 0.642 92 V HN 0.320 nan 8.190 nan 0.000 0.446 93 I N 0.757 121.087 120.570 -0.400 0.000 2.286 93 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 93 I C 2.581 178.559 176.117 -0.232 0.000 1.115 93 I CA 1.606 62.695 61.300 -0.351 0.000 1.392 93 I CB -0.903 37.055 38.000 -0.070 0.000 1.065 93 I HN 0.409 nan 8.210 nan 0.000 0.418 94 G N 0.417 109.119 108.800 -0.163 0.000 2.440 94 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 94 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 94 G C 1.530 176.344 174.900 -0.143 0.000 1.154 94 G CA 1.106 46.138 45.100 -0.113 0.000 0.767 94 G HN 0.348 nan 8.290 nan 0.000 0.552 95 E N 0.530 120.612 120.200 -0.197 0.000 2.072 95 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 95 E C 2.541 178.995 176.600 -0.242 0.000 0.985 95 E CA 0.686 56.968 56.400 -0.197 0.000 0.801 95 E CB -0.481 29.094 29.700 -0.209 0.000 0.750 95 E HN 0.436 nan 8.360 nan 0.000 0.452 96 L N 0.067 121.062 121.223 -0.381 0.000 2.083 96 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 96 L C 2.392 179.102 176.870 -0.268 0.000 1.083 96 L CA 0.847 55.388 54.840 -0.499 0.000 0.752 96 L CB -0.430 40.985 42.059 -1.074 0.000 0.899 96 L HN 0.212 nan 8.230 nan 0.000 0.433 97 L N -0.354 120.779 121.223 -0.151 0.000 2.456 97 L HA -0.170 4.170 4.340 -0.000 0.000 0.224 97 L C 2.161 179.022 176.870 -0.016 0.000 1.148 97 L CA 0.872 55.714 54.840 0.002 0.000 0.825 97 L CB -0.338 41.744 42.059 0.039 0.000 0.937 97 L HN 0.218 nan 8.230 nan 0.000 0.450 98 K N -0.820 119.543 120.400 -0.063 0.000 2.365 98 K HA -0.034 4.286 4.320 -0.000 0.000 0.197 98 K C 0.357 176.930 176.600 -0.045 0.000 1.042 98 K CA 0.274 56.532 56.287 -0.050 0.000 0.987 98 K CB 0.165 32.626 32.500 -0.064 0.000 0.779 98 K HN 0.024 nan 8.250 nan 0.000 0.484 99 D N 0.970 121.338 120.400 -0.055 0.000 2.427 99 D HA 0.021 4.661 4.640 -0.000 0.000 0.226 99 D C 0.457 176.742 176.300 -0.024 0.000 1.076 99 D CA -0.218 53.752 54.000 -0.049 0.000 0.849 99 D CB 1.031 41.785 40.800 -0.077 0.000 1.052 99 D HN 0.087 nan 8.370 nan 0.000 0.515 100 K N 2.663 123.051 120.400 -0.020 0.000 2.365 100 K HA -0.163 4.157 4.320 -0.000 0.000 0.199 100 K C 1.337 177.920 176.600 -0.030 0.000 1.045 100 K CA 0.848 57.127 56.287 -0.014 0.000 0.962 100 K CB -0.032 32.460 32.500 -0.013 0.000 0.759 100 K HN 0.402 nan 8.250 nan 0.000 0.469 101 Q N 0.457 120.232 119.800 -0.042 0.000 2.435 101 Q HA 0.038 4.378 4.340 -0.000 0.000 0.207 101 Q C 0.008 175.957 176.000 -0.085 0.000 0.956 101 Q CA 0.030 55.797 55.803 -0.060 0.000 0.917 101 Q CB -0.019 28.682 28.738 -0.061 0.000 0.997 101 Q HN 0.108 nan 8.270 nan 0.000 0.497 102 L N 1.993 123.178 121.223 -0.065 0.000 2.418 102 L HA 0.299 4.639 4.340 -0.000 0.000 0.265 102 L C -0.423 176.381 176.870 -0.111 0.000 1.143 102 L CA 0.034 54.836 54.840 -0.064 0.000 0.809 102 L CB 1.224 43.295 42.059 0.020 0.000 1.124 102 L HN 0.140 nan 8.230 nan 0.000 0.456 103 N N 2.421 120.962 118.700 -0.265 0.000 2.352 103 N HA 0.614 5.354 4.740 -0.000 0.000 0.291 103 N C -1.214 174.077 175.510 -0.366 0.000 1.040 103 N CA -0.241 52.395 53.050 -0.690 0.000 0.864 103 N CB 2.075 39.630 38.487 -1.553 0.000 1.440 103 N HN 0.413 nan 8.380 nan 0.000 0.483 104 F N -0.856 119.023 119.950 -0.118 0.000 2.686 104 F HA 0.748 5.275 4.527 -0.000 0.000 0.311 104 F C -1.505 174.553 175.800 0.431 0.000 1.128 104 F CA -0.960 57.176 58.000 0.227 0.000 0.946 104 F CB 0.851 39.857 39.000 0.011 0.000 1.336 104 F HN 0.030 nan 8.300 nan 0.000 0.457 105 V N 1.882 122.163 119.914 0.612 0.000 2.555 105 V HA 0.825 4.945 4.120 -0.000 0.000 0.302 105 V C -0.228 176.111 176.094 0.409 0.000 1.038 105 V CA -0.664 61.865 62.300 0.381 0.000 0.887 105 V CB 1.528 33.379 31.823 0.046 0.000 0.991 105 V HN 1.175 nan 8.190 nan 0.000 0.434 106 A N 3.480 126.519 122.820 0.365 0.000 2.274 106 A HA 0.599 4.919 4.320 -0.000 0.000 0.309 106 A C -0.267 177.272 177.584 -0.075 0.000 1.226 106 A CA -0.311 51.773 52.037 0.078 0.000 0.853 106 A CB 0.335 19.511 19.000 0.294 0.000 1.146 106 A HN 0.885 nan 8.150 nan 0.000 0.518 107 C N 2.674 121.809 119.300 -0.276 0.000 2.273 107 C HA 0.789 5.249 4.460 -0.000 0.000 0.328 107 C C 1.081 175.827 174.990 -0.406 0.000 1.275 107 C CA -0.291 58.626 59.018 -0.167 0.000 1.704 107 C CB 0.165 27.959 27.740 0.090 0.000 2.326 107 C HN 1.039 nan 8.230 nan 0.000 0.517 108 G N 1.352 109.924 108.800 -0.380 0.000 2.788 108 G HA2 0.535 4.495 3.960 -0.000 0.000 0.293 108 G HA3 0.535 4.495 3.960 -0.000 0.000 0.293 108 G C 0.466 174.991 174.900 -0.626 0.000 1.305 108 G CA -0.607 44.106 45.100 -0.644 0.000 1.005 108 G HN 0.691 nan 8.290 nan 0.000 0.496 109 L N -0.679 120.246 121.223 -0.497 0.000 2.017 109 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 109 L C 2.829 179.762 176.870 0.104 0.000 1.073 109 L CA 1.905 56.683 54.840 -0.103 0.000 0.745 109 L CB -0.026 41.919 42.059 -0.190 0.000 0.894 109 L HN 0.767 nan 8.230 nan 0.000 0.432 110 Q N -1.665 118.164 119.800 0.048 0.000 2.354 110 Q HA -0.008 4.332 4.340 -0.000 0.000 0.203 110 Q C 0.375 176.350 176.000 -0.041 0.000 0.933 110 Q CA 0.397 56.237 55.803 0.061 0.000 0.901 110 Q CB 0.656 29.414 28.738 0.033 0.000 1.007 110 Q HN 0.328 nan 8.270 nan 0.000 0.495 111 S N -2.125 113.518 115.700 -0.095 0.000 2.643 111 S HA 0.651 5.121 4.470 -0.000 0.000 0.266 111 S C -1.897 172.386 174.600 -0.529 0.000 1.130 111 S CA -0.348 57.669 58.200 -0.304 0.000 0.817 111 S CB 0.887 63.813 63.200 -0.457 0.000 1.107 111 S HN 0.281 nan 8.310 nan 0.000 0.471 112 A N 0.930 123.434 122.820 -0.528 0.000 2.269 112 A HA 0.882 5.202 4.320 -0.000 0.000 0.319 112 A C -1.744 175.348 177.584 -0.821 0.000 1.110 112 A CA -0.319 51.420 52.037 -0.497 0.000 0.847 112 A CB 0.427 19.195 19.000 -0.386 0.000 1.161 112 A HN 0.738 nan 8.150 nan 0.000 0.497 113 Y N -1.104 119.159 120.300 -0.061 0.000 2.524 113 Y HA 0.620 5.170 4.550 -0.000 0.000 0.347 113 Y C -0.182 175.749 175.900 0.051 0.000 1.005 113 Y CA -0.777 57.313 58.100 -0.017 0.000 1.025 113 Y CB 2.304 40.763 38.460 -0.001 0.000 1.275 113 Y HN 0.596 nan 8.280 nan 0.000 0.460 114 V N 1.419 121.401 119.914 0.114 0.000 3.012 114 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 114 V C -0.578 175.430 176.094 -0.144 0.000 1.166 114 V CA -0.720 61.634 62.300 0.089 0.000 0.974 114 V CB 2.322 34.204 31.823 0.100 0.000 1.040 114 V HN 0.842 nan 8.190 nan 0.000 0.428 115 S N 2.797 118.324 115.700 -0.287 0.000 2.549 115 S HA 0.081 4.551 4.470 -0.000 0.000 0.286 115 S C 1.205 175.729 174.600 -0.127 0.000 1.314 115 S CA 0.723 58.712 58.200 -0.353 0.000 1.062 115 S CB 0.675 63.718 63.200 -0.263 0.000 0.865 115 S HN 1.000 nan 8.310 nan 0.000 0.498 116 E N 3.296 123.424 120.200 -0.121 0.000 2.472 116 E HA -0.088 4.262 4.350 -0.000 0.000 0.200 116 E C 0.515 177.097 176.600 -0.031 0.000 1.046 116 E CA 0.628 56.994 56.400 -0.057 0.000 0.871 116 E CB -0.166 29.501 29.700 -0.055 0.000 0.806 116 E HN 0.600 nan 8.360 nan 0.000 0.533 117 N N 0.751 119.430 118.700 -0.035 0.000 2.205 117 N HA 0.151 4.891 4.740 -0.000 0.000 0.201 117 N C -0.028 175.489 175.510 0.012 0.000 1.128 117 N CA 0.340 53.384 53.050 -0.011 0.000 0.867 117 N CB 0.907 39.383 38.487 -0.017 0.000 0.996 117 N HN 0.172 nan 8.380 nan 0.000 0.503 118 A N 2.265 125.105 122.820 0.034 0.000 2.425 118 A HA 0.351 4.671 4.320 -0.000 0.000 0.242 118 A C -2.053 175.599 177.584 0.113 0.000 1.077 118 A CA -0.684 51.404 52.037 0.085 0.000 0.781 118 A CB -0.367 18.763 19.000 0.217 0.000 1.020 118 A HN -0.040 nan 8.150 nan 0.000 0.494 119 P HA 0.031 nan 4.420 nan 0.000 0.265 119 P C 0.628 178.025 177.300 0.161 0.000 1.187 119 P CA 0.104 63.274 63.100 0.116 0.000 0.766 119 P CB 0.510 32.274 31.700 0.107 0.000 0.820 120 E N 2.565 122.829 120.200 0.106 0.000 2.118 120 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 120 E C 1.795 178.459 176.600 0.107 0.000 0.992 120 E CA 1.417 57.871 56.400 0.090 0.000 0.804 120 E CB -0.256 29.478 29.700 0.058 0.000 0.741 120 E HN 0.535 nan 8.360 nan 0.000 0.458 121 A N 0.318 123.214 122.820 0.127 0.000 1.972 121 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 121 A C 1.919 179.619 177.584 0.194 0.000 1.169 121 A CA 1.114 53.234 52.037 0.138 0.000 0.635 121 A CB -0.697 18.383 19.000 0.134 0.000 0.810 121 A HN 0.494 nan 8.150 nan 0.000 0.446 122 F N 0.714 120.718 119.950 0.089 0.000 2.146 122 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 122 F C 2.149 178.031 175.800 0.138 0.000 1.096 122 F CA 1.761 59.831 58.000 0.118 0.000 1.275 122 F CB -0.430 38.619 39.000 0.082 0.000 1.008 122 F HN 0.013 nan 8.300 nan 0.000 0.480 123 V N 0.912 120.810 119.914 -0.027 0.000 2.295 123 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 123 V C 2.827 178.875 176.094 -0.076 0.000 1.049 123 V CA 1.858 64.086 62.300 -0.120 0.000 1.024 123 V CB -1.721 30.107 31.823 0.009 0.000 0.648 123 V HN 0.494 nan 8.190 nan 0.000 0.447 124 A N -0.029 122.789 122.820 -0.003 0.000 1.883 124 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 124 A C 2.183 179.788 177.584 0.034 0.000 1.186 124 A CA 2.236 54.284 52.037 0.018 0.000 0.624 124 A CB -0.633 18.389 19.000 0.037 0.000 0.822 124 A HN 0.467 nan 8.150 nan 0.000 0.444 125 L N -0.930 120.326 121.223 0.055 0.000 2.017 125 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 125 L C 2.260 179.225 176.870 0.158 0.000 1.073 125 L CA 2.125 57.039 54.840 0.124 0.000 0.745 125 L CB -0.528 41.660 42.059 0.214 0.000 0.894 125 L HN 0.304 nan 8.230 nan 0.000 0.432 126 M N -0.451 119.169 119.600 0.033 0.000 2.229 126 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 126 M C 2.368 178.828 176.300 0.266 0.000 1.063 126 M CA 1.461 56.849 55.300 0.146 0.000 1.114 126 M CB -1.799 30.699 32.600 -0.171 0.000 1.387 126 M HN 0.448 nan 8.290 nan 0.000 0.420 127 A N 0.240 123.136 122.820 0.126 0.000 2.070 127 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 127 A C 2.248 179.924 177.584 0.154 0.000 1.159 127 A CA 1.367 53.481 52.037 0.130 0.000 0.656 127 A CB -0.543 18.478 19.000 0.035 0.000 0.800 127 A HN 0.490 nan 8.150 nan 0.000 0.453 128 K N -1.438 119.021 120.400 0.098 0.000 2.217 128 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 128 K C 1.478 178.017 176.600 -0.101 0.000 1.051 128 K CA 1.504 57.788 56.287 -0.005 0.000 0.952 128 K CB -0.162 32.263 32.500 -0.125 0.000 0.736 128 K HN 0.722 nan 8.250 nan 0.000 0.453 129 H N -2.130 116.959 119.070 0.031 0.000 2.553 129 H HA 0.094 4.650 4.556 -0.000 0.000 0.276 129 H C -0.461 174.573 175.328 -0.491 0.000 0.979 129 H CA 0.425 56.332 56.048 -0.235 0.000 1.268 129 H CB 0.475 30.034 29.762 -0.340 0.000 1.450 129 H HN 0.000 nan 8.280 nan 0.000 0.527 130 Y N 0.020 120.438 120.300 0.197 0.000 2.426 130 Y HA 0.222 4.772 4.550 -0.000 0.000 0.325 130 Y C 0.436 176.448 175.900 0.187 0.000 0.989 130 Y CA -0.671 57.518 58.100 0.148 0.000 1.284 130 Y CB 0.441 38.962 38.460 0.101 0.000 1.104 130 Y HN 0.267 nan 8.280 nan 0.000 0.481 131 H N 1.250 120.381 119.070 0.101 0.000 2.521 131 H HA 0.067 4.622 4.556 -0.000 0.000 0.286 131 H C 0.398 175.729 175.328 0.004 0.000 1.034 131 H CA 0.573 56.641 56.048 0.032 0.000 1.278 131 H CB 0.550 30.311 29.762 -0.001 0.000 1.386 131 H HN 0.325 nan 8.280 nan 0.000 0.567 132 R N 1.338 121.923 120.500 0.142 0.000 2.272 132 R HA 0.267 4.607 4.340 -0.000 0.000 0.323 132 R C -1.608 174.662 176.300 -0.050 0.000 1.002 132 R CA -0.532 55.550 56.100 -0.029 0.000 0.900 132 R CB 1.044 31.247 30.300 -0.162 0.000 1.151 132 R HN -0.016 nan 8.270 nan 0.000 0.507 133 L N 3.057 124.231 121.223 -0.081 0.000 2.491 133 L HA 0.387 4.727 4.340 -0.000 0.000 0.267 133 L C -1.285 175.503 176.870 -0.136 0.000 0.971 133 L CA -0.384 54.382 54.840 -0.123 0.000 0.857 133 L CB 1.459 43.503 42.059 -0.025 0.000 1.226 133 L HN 0.337 nan 8.230 nan 0.000 0.408 134 K N 6.310 126.586 120.400 -0.208 0.000 2.235 134 K HA 0.672 4.992 4.320 -0.000 0.000 0.266 134 K C -2.597 174.002 176.600 -0.003 0.000 0.980 134 K CA -1.870 54.363 56.287 -0.090 0.000 0.849 134 K CB 1.623 34.087 32.500 -0.060 0.000 1.098 134 K HN 0.311 nan 8.250 nan 0.000 0.445 135 P HA 0.013 nan 4.420 nan 0.000 0.275 135 P C -1.171 176.116 177.300 -0.021 0.000 1.227 135 P CA -0.536 62.550 63.100 -0.023 0.000 0.781 135 P CB 0.982 32.666 31.700 -0.028 0.000 0.906 136 V N 0.107 119.968 119.914 -0.089 0.000 3.040 136 V HA 0.448 4.568 4.120 -0.000 0.000 0.312 136 V C 0.839 176.829 176.094 -0.174 0.000 1.115 136 V CA -0.717 61.514 62.300 -0.114 0.000 0.998 136 V CB 2.452 34.195 31.823 -0.134 0.000 1.042 136 V HN 0.305 nan 8.190 nan 0.000 0.433 137 K N 0.297 120.621 120.400 -0.128 0.000 2.116 137 K HA 0.105 4.425 4.320 -0.000 0.000 0.203 137 K C -0.084 176.434 176.600 -0.137 0.000 1.052 137 K CA 1.625 57.845 56.287 -0.112 0.000 0.952 137 K CB 0.128 32.589 32.500 -0.066 0.000 0.729 137 K HN 0.928 nan 8.250 nan 0.000 0.446 138 D N -1.634 118.680 120.400 -0.143 0.000 2.936 138 D HA 0.098 4.738 4.640 -0.000 0.000 0.238 138 D C 0.091 176.341 176.300 -0.084 0.000 1.248 138 D CA -0.560 53.383 54.000 -0.095 0.000 0.903 138 D CB 0.748 41.535 40.800 -0.020 0.000 1.544 138 D HN -0.084 nan 8.370 nan 0.000 0.543 139 Y N 1.334 121.658 120.300 0.040 0.000 2.315 139 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 139 Y C 1.985 177.921 175.900 0.060 0.000 1.154 139 Y CA 0.930 59.081 58.100 0.085 0.000 1.229 139 Y CB 0.180 38.770 38.460 0.216 0.000 0.980 139 Y HN 0.453 nan 8.280 nan 0.000 0.540 140 Q N -0.082 119.828 119.800 0.185 0.000 2.444 140 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 140 Q C 0.634 176.654 176.000 0.035 0.000 0.948 140 Q CA 0.637 56.503 55.803 0.105 0.000 0.946 140 Q CB 0.305 29.093 28.738 0.084 0.000 1.027 140 Q HN 0.408 nan 8.270 nan 0.000 0.513 141 E N 0.431 120.630 120.200 -0.002 0.000 2.585 141 E HA 0.216 4.566 4.350 -0.000 0.000 0.206 141 E C -0.602 175.933 176.600 -0.108 0.000 1.007 141 E CA -0.165 56.208 56.400 -0.045 0.000 1.028 141 E CB 0.141 29.815 29.700 -0.043 0.000 1.087 141 E HN 0.171 nan 8.360 nan 0.000 0.455 142 I N 1.274 121.752 120.570 -0.154 0.000 2.396 142 I HA 0.099 4.269 4.170 -0.000 0.000 0.289 142 I C 0.201 176.166 176.117 -0.253 0.000 1.056 142 I CA -0.302 60.800 61.300 -0.331 0.000 1.365 142 I CB 0.833 38.515 38.000 -0.530 0.000 1.407 142 I HN -0.014 nan 8.210 nan 0.000 0.509 143 D N 6.189 126.451 120.400 -0.230 0.000 2.563 143 D HA 0.227 4.867 4.640 -0.000 0.000 0.222 143 D C -0.762 175.466 176.300 -0.119 0.000 1.145 143 D CA 0.119 54.041 54.000 -0.130 0.000 1.001 143 D CB 0.173 40.926 40.800 -0.078 0.000 1.049 143 D HN 0.472 nan 8.370 nan 0.000 0.515 144 D N 0.764 121.085 120.400 -0.133 0.000 2.755 144 D HA 0.141 4.781 4.640 -0.000 0.000 0.277 144 D C -1.313 174.925 176.300 -0.104 0.000 1.261 144 D CA -0.612 53.336 54.000 -0.086 0.000 0.759 144 D CB 1.400 42.190 40.800 -0.017 0.000 1.279 144 D HN -0.045 nan 8.370 nan 0.000 0.420 145 V N 1.950 121.794 119.914 -0.116 0.000 2.488 145 V HA 0.361 4.481 4.120 -0.000 0.000 0.277 145 V C 0.213 176.153 176.094 -0.257 0.000 1.046 145 V CA -0.236 61.987 62.300 -0.129 0.000 0.986 145 V CB 0.709 32.458 31.823 -0.124 0.000 0.989 145 V HN 0.335 nan 8.190 nan 0.000 0.475 146 L N 5.847 126.952 121.223 -0.197 0.000 2.325 146 L HA 0.524 4.864 4.340 -0.000 0.000 0.278 146 L C 0.127 176.893 176.870 -0.172 0.000 1.023 146 L CA -0.368 54.287 54.840 -0.308 0.000 0.811 146 L CB 1.446 43.385 42.059 -0.202 0.000 1.249 146 L HN 0.823 nan 8.230 nan 0.000 0.431 147 F N -0.006 119.899 119.950 -0.075 0.000 2.899 147 F HA 0.540 5.067 4.527 -0.000 0.000 0.337 147 F C -0.248 175.538 175.800 -0.023 0.000 1.129 147 F CA -0.971 57.019 58.000 -0.016 0.000 1.128 147 F CB -0.152 38.866 39.000 0.030 0.000 1.154 147 F HN 0.317 nan 8.300 nan 0.000 0.531 148 K N 0.189 120.682 120.400 0.155 0.000 2.703 148 K HA 0.518 4.838 4.320 -0.000 0.000 0.285 148 K C -2.408 174.060 176.600 -0.221 0.000 1.014 148 K CA -0.410 55.960 56.287 0.138 0.000 0.858 148 K CB 1.636 34.322 32.500 0.310 0.000 1.467 148 K HN -0.046 nan 8.250 nan 0.000 0.383 149 F N 0.231 120.278 119.950 0.161 0.000 2.576 149 F HA 0.472 4.999 4.527 -0.000 0.000 0.313 149 F C -0.097 175.801 175.800 0.164 0.000 1.078 149 F CA -0.693 57.387 58.000 0.133 0.000 0.921 149 F CB 2.409 41.422 39.000 0.022 0.000 1.232 149 F HN 0.292 nan 8.300 nan 0.000 0.459 150 S N 2.736 118.668 115.700 0.387 0.000 2.605 150 S HA 0.801 5.271 4.470 -0.000 0.000 0.308 150 S C -1.496 173.354 174.600 0.417 0.000 1.113 150 S CA -0.460 57.974 58.200 0.390 0.000 1.049 150 S CB 0.409 63.856 63.200 0.412 0.000 1.001 150 S HN 0.423 nan 8.310 nan 0.000 0.480 151 L N 4.432 125.834 121.223 0.298 0.000 2.334 151 L HA 0.622 4.962 4.340 -0.000 0.000 0.276 151 L C 0.081 176.896 176.870 -0.090 0.000 1.014 151 L CA -0.464 54.463 54.840 0.144 0.000 0.815 151 L CB 1.442 43.515 42.059 0.024 0.000 1.268 151 L HN 0.713 nan 8.230 nan 0.000 0.428 152 N N 2.644 121.205 118.700 -0.231 0.000 2.314 152 N HA 0.883 5.623 4.740 -0.000 0.000 0.294 152 N C -1.418 173.890 175.510 -0.336 0.000 1.029 152 N CA -0.532 52.189 53.050 -0.549 0.000 0.845 152 N CB 1.470 39.661 38.487 -0.494 0.000 1.321 152 N HN 0.608 nan 8.380 nan 0.000 0.481 153 L N -0.552 120.488 121.223 -0.305 0.000 2.999 153 L HA 0.740 5.080 4.340 -0.000 0.000 0.274 153 L C -2.845 173.910 176.870 -0.192 0.000 1.044 153 L CA -2.125 52.594 54.840 -0.202 0.000 0.943 153 L CB 1.259 43.224 42.059 -0.156 0.000 1.522 153 L HN 0.290 nan 8.230 nan 0.000 0.400 154 P HA 0.078 nan 4.420 nan 0.000 0.263 154 P C -0.312 176.871 177.300 -0.195 0.000 1.195 154 P CA 0.287 63.308 63.100 -0.132 0.000 0.762 154 P CB 0.619 32.275 31.700 -0.074 0.000 0.799 155 D N 3.144 123.344 120.400 -0.333 0.000 2.182 155 D HA -0.220 4.420 4.640 -0.000 0.000 0.201 155 D C 1.568 177.749 176.300 -0.198 0.000 0.986 155 D CA 1.095 54.833 54.000 -0.437 0.000 0.847 155 D CB 0.152 40.319 40.800 -1.055 0.000 0.942 155 D HN 0.438 nan 8.370 nan 0.000 0.467 156 E N 0.080 120.217 120.200 -0.105 0.000 2.418 156 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 156 E C 1.324 177.898 176.600 -0.044 0.000 1.026 156 E CA 0.667 57.043 56.400 -0.040 0.000 0.862 156 E CB -0.255 29.443 29.700 -0.004 0.000 0.799 156 E HN 0.491 nan 8.360 nan 0.000 0.518 157 Q N 0.273 120.033 119.800 -0.066 0.000 2.398 157 Q HA 0.187 4.527 4.340 -0.000 0.000 0.204 157 Q C 2.392 178.359 176.000 -0.056 0.000 0.932 157 Q CA 0.117 55.886 55.803 -0.057 0.000 0.916 157 Q CB 0.139 28.838 28.738 -0.066 0.000 1.024 157 Q HN 0.402 nan 8.270 nan 0.000 0.504 158 I N 1.526 122.055 120.570 -0.068 0.000 2.163 158 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 158 I C -0.680 175.423 176.117 -0.025 0.000 1.085 158 I CA 1.293 62.563 61.300 -0.051 0.000 1.347 158 I CB -1.550 36.414 38.000 -0.059 0.000 1.044 158 I HN 0.100 nan 8.210 nan 0.000 0.408 159 P HA -0.213 nan 4.420 nan 0.000 0.215 159 P C 1.839 179.132 177.300 -0.012 0.000 1.157 159 P CA 1.366 64.461 63.100 -0.008 0.000 0.874 159 P CB 0.026 31.723 31.700 -0.005 0.000 0.790 160 L N -0.912 120.300 121.223 -0.017 0.000 2.072 160 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 160 L C 2.198 179.056 176.870 -0.019 0.000 1.079 160 L CA 1.626 56.455 54.840 -0.018 0.000 0.752 160 L CB -1.094 40.952 42.059 -0.021 0.000 0.906 160 L HN -0.207 nan 8.230 nan 0.000 0.436 161 V N -0.107 119.791 119.914 -0.026 0.000 2.332 161 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 161 V C 2.516 178.601 176.094 -0.015 0.000 1.055 161 V CA 2.208 64.490 62.300 -0.031 0.000 1.038 161 V CB -0.474 31.321 31.823 -0.047 0.000 0.651 161 V HN 0.405 nan 8.190 nan 0.000 0.450 162 I N 0.040 120.609 120.570 -0.002 0.000 2.163 162 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 162 I C 2.315 178.462 176.117 0.049 0.000 1.085 162 I CA 1.782 63.098 61.300 0.027 0.000 1.347 162 I CB -0.505 37.515 38.000 0.033 0.000 1.044 162 I HN 0.343 nan 8.210 nan 0.000 0.408 163 D N 0.903 121.315 120.400 0.019 0.000 2.144 163 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 163 D C 2.191 178.508 176.300 0.030 0.000 0.984 163 D CA 1.257 55.261 54.000 0.007 0.000 0.834 163 D CB -0.094 40.692 40.800 -0.024 0.000 0.955 163 D HN 0.350 nan 8.370 nan 0.000 0.465 164 K N 0.054 120.461 120.400 0.012 0.000 2.062 164 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 164 K C 2.286 178.891 176.600 0.008 0.000 1.051 164 K CA 0.391 56.680 56.287 0.003 0.000 0.941 164 K CB 0.005 32.494 32.500 -0.018 0.000 0.719 164 K HN 0.111 nan 8.250 nan 0.000 0.440 165 L N 0.564 121.788 121.223 0.002 0.000 2.141 165 L HA -0.170 4.169 4.340 -0.000 0.000 0.209 165 L C 2.707 179.583 176.870 0.010 0.000 1.094 165 L CA 0.900 55.726 54.840 -0.023 0.000 0.763 165 L CB -0.539 41.492 42.059 -0.047 0.000 0.908 165 L HN 0.381 nan 8.230 nan 0.000 0.437 166 H N 0.139 119.190 119.070 -0.031 0.000 2.321 166 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 166 H C 2.139 177.455 175.328 -0.020 0.000 1.087 166 H CA 2.054 58.091 56.048 -0.018 0.000 1.319 166 H CB 0.181 29.938 29.762 -0.009 0.000 1.379 166 H HN 0.102 nan 8.280 nan 0.000 0.501 167 V N 1.197 121.232 119.914 0.203 0.000 2.307 167 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 167 V C 3.074 179.186 176.094 0.030 0.000 1.045 167 V CA 1.481 63.856 62.300 0.124 0.000 1.024 167 V CB -1.210 30.655 31.823 0.070 0.000 0.651 167 V HN 0.558 nan 8.190 nan 0.000 0.449 168 A N -0.338 122.482 122.820 -0.001 0.000 1.933 168 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 168 A C 1.919 179.467 177.584 -0.061 0.000 1.175 168 A CA 1.540 53.555 52.037 -0.037 0.000 0.628 168 A CB -0.383 18.584 19.000 -0.056 0.000 0.814 168 A HN 0.539 nan 8.150 nan 0.000 0.444 169 L N -0.086 121.091 121.223 -0.078 0.000 2.872 169 L HA 0.171 4.511 4.340 -0.000 0.000 0.245 169 L C -0.100 176.705 176.870 -0.109 0.000 1.211 169 L CA -0.507 54.273 54.840 -0.100 0.000 1.013 169 L CB -0.215 41.772 42.059 -0.119 0.000 1.326 169 L HN 0.217 nan 8.230 nan 0.000 0.525 170 D N 0.881 121.221 120.400 -0.100 0.000 2.488 170 D HA 0.235 4.875 4.640 -0.000 0.000 0.238 170 D C 1.382 177.643 176.300 -0.064 0.000 1.138 170 D CA 1.705 55.638 54.000 -0.111 0.000 0.873 170 D CB 0.882 41.661 40.800 -0.035 0.000 1.183 170 D HN 0.317 nan 8.370 nan 0.000 0.458 171 G N 2.397 111.161 108.800 -0.061 0.000 2.176 171 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 171 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 171 G C 0.920 175.810 174.900 -0.017 0.000 0.979 171 G CA 0.556 45.642 45.100 -0.025 0.000 0.641 171 G HN 0.535 nan 8.290 nan 0.000 0.530 172 I N -1.397 119.153 120.570 -0.034 0.000 3.746 172 I HA 0.463 4.633 4.170 -0.000 0.000 0.262 172 I C 0.975 177.090 176.117 -0.002 0.000 1.153 172 I CA 0.401 61.692 61.300 -0.014 0.000 1.395 172 I CB 0.294 38.275 38.000 -0.032 0.000 1.589 172 I HN 0.113 nan 8.210 nan 0.000 0.441 173 M N 0.841 120.422 119.600 -0.032 0.000 2.520 173 M HA 0.358 4.838 4.480 -0.000 0.000 0.283 173 M C -1.146 175.115 176.300 -0.065 0.000 1.237 173 M CA -0.497 54.798 55.300 -0.008 0.000 0.885 173 M CB 3.595 36.218 32.600 0.039 0.000 1.727 173 M HN -0.118 nan 8.290 nan 0.000 0.468 174 K N 3.460 123.840 120.400 -0.033 0.000 2.244 174 K HA 0.612 4.932 4.320 -0.000 0.000 0.260 174 K C -2.699 173.911 176.600 0.016 0.000 0.951 174 K CA -1.566 54.684 56.287 -0.062 0.000 0.826 174 K CB 1.908 34.391 32.500 -0.029 0.000 1.108 174 K HN 0.214 nan 8.250 nan 0.000 0.433 175 P HA 0.124 nan 4.420 nan 0.000 0.290 175 P C -0.957 176.396 177.300 0.087 0.000 1.276 175 P CA -0.507 62.628 63.100 0.058 0.000 0.808 175 P CB 1.380 33.105 31.700 0.043 0.000 0.966 176 V N -0.360 119.609 119.914 0.091 0.000 3.007 176 V HA 0.632 4.752 4.120 -0.000 0.000 0.311 176 V C 0.137 176.287 176.094 0.094 0.000 1.120 176 V CA -0.980 61.376 62.300 0.092 0.000 0.980 176 V CB 1.228 33.110 31.823 0.097 0.000 1.033 176 V HN 0.651 nan 8.190 nan 0.000 0.429 177 T N 0.967 115.571 114.554 0.084 0.000 2.926 177 T HA 0.538 4.888 4.350 -0.000 0.000 0.307 177 T C 0.347 175.114 174.700 0.110 0.000 1.059 177 T CA 0.646 62.801 62.100 0.091 0.000 1.122 177 T CB 1.331 70.245 68.868 0.076 0.000 0.972 177 T HN 1.192 nan 8.240 nan 0.000 0.545 178 S N 1.027 116.812 115.700 0.142 0.000 4.413 178 S HA 0.748 5.218 4.470 -0.000 0.000 0.213 178 S C 0.875 175.561 174.600 0.143 0.000 1.104 178 S CA -0.116 58.164 58.200 0.134 0.000 1.790 178 S CB 0.138 63.428 63.200 0.149 0.000 0.973 178 S HN 1.194 nan 8.310 nan 0.000 0.757 179 G N 0.558 109.440 108.800 0.135 0.000 2.621 179 G HA2 0.421 4.381 3.960 -0.000 0.000 0.271 179 G HA3 0.421 4.381 3.960 -0.000 0.000 0.271 179 G C -0.629 174.466 174.900 0.326 0.000 1.236 179 G CA -0.579 44.627 45.100 0.177 0.000 0.958 179 G HN 0.520 nan 8.290 nan 0.000 0.512 180 F N 0.533 120.601 119.950 0.196 0.000 2.612 180 F HA 0.334 4.861 4.527 -0.000 0.000 0.389 180 F C 1.444 177.431 175.800 0.312 0.000 1.055 180 F CA 1.432 59.553 58.000 0.203 0.000 1.232 180 F CB 0.417 39.510 39.000 0.156 0.000 1.044 180 F HN 1.011 nan 8.300 nan 0.000 0.560 181 G N 4.053 112.643 108.800 -0.350 0.000 2.162 181 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 181 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 181 G C -0.292 174.503 174.900 -0.176 0.000 0.976 181 G CA 0.115 45.045 45.100 -0.282 0.000 0.655 181 G HN 0.607 nan 8.290 nan 0.000 0.533 182 F N -0.396 119.545 119.950 -0.015 0.000 2.561 182 F HA 0.829 5.356 4.527 -0.000 0.000 0.321 182 F C 0.434 176.257 175.800 0.037 0.000 1.065 182 F CA -1.204 56.824 58.000 0.046 0.000 0.934 182 F CB 1.821 40.868 39.000 0.079 0.000 1.215 182 F HN -0.030 nan 8.300 nan 0.000 0.471 183 I N 1.869 122.572 120.570 0.222 0.000 2.619 183 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 183 I C -1.491 174.745 176.117 0.198 0.000 1.100 183 I CA -0.787 60.606 61.300 0.154 0.000 1.043 183 I CB 2.229 40.267 38.000 0.065 0.000 1.239 183 I HN 0.399 nan 8.210 nan 0.000 0.420 184 D N 6.531 127.038 120.400 0.179 0.000 2.192 184 D HA 0.523 5.163 4.640 -0.000 0.000 0.246 184 D C -0.600 175.797 176.300 0.162 0.000 1.042 184 D CA -0.211 53.907 54.000 0.196 0.000 0.847 184 D CB 2.563 43.474 40.800 0.185 0.000 1.186 184 D HN 0.248 nan 8.370 nan 0.000 0.461 185 L N 3.219 124.559 121.223 0.195 0.000 2.265 185 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 185 L C 0.261 177.257 176.870 0.209 0.000 1.033 185 L CA -0.700 54.242 54.840 0.172 0.000 0.814 185 L CB 0.752 42.915 42.059 0.172 0.000 1.203 185 L HN 0.276 nan 8.230 nan 0.000 0.423 186 I N 0.548 121.209 120.570 0.151 0.000 2.957 186 I HA 0.535 4.705 4.170 -0.000 0.000 0.310 186 I C -0.288 175.899 176.117 0.117 0.000 1.063 186 I CA -1.028 60.359 61.300 0.144 0.000 1.033 186 I CB 2.228 40.298 38.000 0.118 0.000 1.230 186 I HN 0.347 nan 8.210 nan 0.000 0.447 187 I N 3.672 124.312 120.570 0.116 0.000 2.533 187 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 187 I C -1.997 174.155 176.117 0.059 0.000 1.109 187 I CA -1.382 59.975 61.300 0.095 0.000 1.412 187 I CB 0.217 38.284 38.000 0.112 0.000 1.396 187 I HN 0.327 nan 8.210 nan 0.000 0.543 188 P HA -0.074 nan 4.420 nan 0.000 0.259 188 P C 0.817 178.122 177.300 0.009 0.000 1.163 188 P CA 1.068 64.184 63.100 0.027 0.000 0.760 188 P CB 0.432 32.141 31.700 0.014 0.000 0.762 189 G N 2.758 111.561 108.800 0.006 0.000 2.217 189 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 189 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 189 G C 0.053 174.758 174.900 -0.324 0.000 0.990 189 G CA -0.416 44.626 45.100 -0.096 0.000 0.627 189 G HN 0.487 nan 8.290 nan 0.000 0.522 190 L N 2.840 123.963 121.223 -0.166 0.000 2.356 190 L HA 0.529 4.869 4.340 -0.000 0.000 0.282 190 L C 0.775 177.579 176.870 -0.110 0.000 1.132 190 L CA -0.609 54.126 54.840 -0.175 0.000 0.923 190 L CB -0.373 41.672 42.059 -0.024 0.000 1.278 190 L HN 0.558 nan 8.230 nan 0.000 0.436 191 H N -0.747 118.325 119.070 0.003 0.000 2.908 191 H HA 0.451 5.007 4.556 -0.000 0.000 0.350 191 H C 0.336 175.658 175.328 -0.009 0.000 1.217 191 H CA -1.217 54.834 56.048 0.006 0.000 1.168 191 H CB 0.769 30.536 29.762 0.009 0.000 1.891 191 H HN -0.019 nan 8.280 nan 0.000 0.566 192 K N 0.002 120.524 120.400 0.203 0.000 2.044 192 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 192 K C 2.125 178.799 176.600 0.124 0.000 1.049 192 K CA 1.865 58.218 56.287 0.109 0.000 0.927 192 K CB -0.408 32.132 32.500 0.066 0.000 0.713 192 K HN 0.629 nan 8.250 nan 0.000 0.443 193 A N 2.106 125.076 122.820 0.250 0.000 1.883 193 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 193 A C 2.035 179.686 177.584 0.111 0.000 1.186 193 A CA 1.840 53.986 52.037 0.182 0.000 0.624 193 A CB -0.788 18.317 19.000 0.175 0.000 0.822 193 A HN 0.400 nan 8.150 nan 0.000 0.444 194 N N 0.066 118.805 118.700 0.066 0.000 2.069 194 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 194 N C 1.938 177.341 175.510 -0.178 0.000 1.031 194 N CA 1.955 54.892 53.050 -0.187 0.000 0.852 194 N CB -0.496 37.694 38.487 -0.495 0.000 1.018 194 N HN 0.385 nan 8.380 nan 0.000 0.423 195 G N 1.239 109.960 108.800 -0.132 0.000 2.408 195 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 195 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 195 G C 1.814 176.637 174.900 -0.128 0.000 1.150 195 G CA 0.493 45.517 45.100 -0.127 0.000 0.776 195 G HN 0.340 nan 8.290 nan 0.000 0.542 196 I N 1.042 121.564 120.570 -0.080 0.000 2.226 196 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 196 I C 2.947 178.997 176.117 -0.112 0.000 1.100 196 I CA 1.043 62.296 61.300 -0.078 0.000 1.374 196 I CB -0.159 37.832 38.000 -0.016 0.000 1.057 196 I HN 0.076 nan 8.210 nan 0.000 0.413 197 S N 0.317 115.958 115.700 -0.097 0.000 2.399 197 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 197 S C 2.038 176.531 174.600 -0.177 0.000 1.022 197 S CA 1.129 59.266 58.200 -0.106 0.000 0.983 197 S CB -0.257 62.892 63.200 -0.086 0.000 0.803 197 S HN 0.370 nan 8.310 nan 0.000 0.480 198 R N 0.660 121.021 120.500 -0.232 0.000 2.073 198 R HA 0.008 4.348 4.340 -0.000 0.000 0.234 198 R C 2.207 178.290 176.300 -0.362 0.000 1.134 198 R CA 1.165 57.094 56.100 -0.285 0.000 0.952 198 R CB -0.497 29.614 30.300 -0.315 0.000 0.850 198 R HN 0.360 nan 8.270 nan 0.000 0.433 199 L N 0.562 121.506 121.223 -0.465 0.000 2.056 199 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 199 L C 2.389 178.736 176.870 -0.871 0.000 1.078 199 L CA 1.124 55.410 54.840 -0.923 0.000 0.749 199 L CB -0.436 40.987 42.059 -1.061 0.000 0.901 199 L HN 0.219 nan 8.230 nan 0.000 0.433 200 L N -0.034 120.978 121.223 -0.352 0.000 2.046 200 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 200 L C 2.708 179.547 176.870 -0.052 0.000 1.077 200 L CA 1.462 56.274 54.840 -0.048 0.000 0.747 200 L CB -0.556 41.515 42.059 0.020 0.000 0.896 200 L HN 0.306 nan 8.230 nan 0.000 0.432 201 K N -0.119 120.204 120.400 -0.129 0.000 2.097 201 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 201 K C 2.424 178.965 176.600 -0.098 0.000 1.050 201 K CA 0.885 57.116 56.287 -0.093 0.000 0.938 201 K CB 0.062 32.492 32.500 -0.116 0.000 0.718 201 K HN 0.072 nan 8.250 nan 0.000 0.442 202 R N 0.016 120.387 120.500 -0.216 0.000 2.075 202 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 202 R C 1.647 177.930 176.300 -0.029 0.000 1.126 202 R CA 1.286 57.257 56.100 -0.216 0.000 0.963 202 R CB -0.214 29.812 30.300 -0.457 0.000 0.858 202 R HN 0.428 nan 8.270 nan 0.000 0.435 203 W N 0.612 121.909 121.300 -0.004 0.000 3.256 203 W HA 0.087 4.747 4.660 -0.000 0.000 0.269 203 W C 0.220 176.740 176.519 0.000 0.000 1.310 203 W CA -0.474 56.872 57.345 0.002 0.000 1.673 203 W CB -0.561 28.903 29.460 0.007 0.000 1.115 203 W HN 0.212 nan 8.180 nan 0.000 0.686 204 D N 0.254 120.761 120.400 0.178 0.000 2.746 204 D HA -0.187 4.453 4.640 -0.000 0.000 0.236 204 D C -0.669 175.704 176.300 0.123 0.000 1.129 204 D CA 0.613 54.678 54.000 0.109 0.000 0.691 204 D CB -1.218 39.634 40.800 0.085 0.000 1.077 204 D HN -0.112 nan 8.370 nan 0.000 0.432 205 L N -0.038 121.281 121.223 0.160 0.000 2.304 205 L HA 0.683 5.023 4.340 -0.000 0.000 0.268 205 L C 0.704 177.640 176.870 0.110 0.000 1.010 205 L CA -0.590 54.340 54.840 0.150 0.000 0.813 205 L CB 1.670 43.865 42.059 0.227 0.000 1.315 205 L HN 0.084 nan 8.230 nan 0.000 0.445 206 S N -0.097 115.662 115.700 0.098 0.000 2.568 206 S HA 0.584 5.054 4.470 -0.000 0.000 0.302 206 S C -2.152 172.501 174.600 0.089 0.000 1.082 206 S CA -1.449 56.797 58.200 0.077 0.000 1.009 206 S CB 1.523 64.759 63.200 0.061 0.000 1.069 206 S HN 0.408 nan 8.310 nan 0.000 0.500 207 P HA -0.051 nan 4.420 nan 0.000 0.223 207 P C 1.085 178.436 177.300 0.084 0.000 1.144 207 P CA 0.803 63.947 63.100 0.073 0.000 0.783 207 P CB 0.151 31.877 31.700 0.042 0.000 0.771 208 Q N -0.977 118.867 119.800 0.073 0.000 2.364 208 Q HA -0.017 4.323 4.340 -0.000 0.000 0.207 208 Q C 0.701 176.802 176.000 0.170 0.000 0.970 208 Q CA 0.985 56.832 55.803 0.072 0.000 0.888 208 Q CB -0.432 28.338 28.738 0.052 0.000 0.951 208 Q HN 0.463 nan 8.270 nan 0.000 0.469 209 N N 0.048 118.855 118.700 0.177 0.000 2.273 209 N HA 0.095 4.835 4.740 -0.000 0.000 0.231 209 N C -0.509 175.136 175.510 0.225 0.000 1.134 209 N CA 0.069 53.246 53.050 0.210 0.000 0.856 209 N CB 1.485 40.051 38.487 0.132 0.000 1.068 209 N HN -0.081 nan 8.380 nan 0.000 0.510 210 V N 1.246 121.319 119.914 0.265 0.000 2.459 210 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 210 V C 0.148 176.456 176.094 0.357 0.000 1.029 210 V CA -0.802 61.646 62.300 0.247 0.000 0.874 210 V CB 2.517 34.447 31.823 0.179 0.000 0.985 210 V HN -0.192 nan 8.190 nan 0.000 0.438 211 V N 4.051 124.145 119.914 0.300 0.000 2.398 211 V HA 0.816 4.936 4.120 -0.000 0.000 0.286 211 V C 0.320 176.574 176.094 0.267 0.000 1.026 211 V CA -0.277 62.251 62.300 0.380 0.000 0.868 211 V CB 1.505 33.489 31.823 0.267 0.000 0.982 211 V HN 1.018 nan 8.190 nan 0.000 0.443 212 A N 6.546 129.561 122.820 0.327 0.000 2.371 212 A HA 0.935 5.255 4.320 -0.000 0.000 0.311 212 A C -0.937 176.813 177.584 0.278 0.000 1.068 212 A CA -0.560 51.608 52.037 0.218 0.000 0.744 212 A CB 1.133 20.230 19.000 0.161 0.000 1.239 212 A HN 0.743 nan 8.150 nan 0.000 0.435 213 I N 1.578 122.254 120.570 0.178 0.000 2.498 213 I HA 0.713 4.883 4.170 -0.000 0.000 0.290 213 I C 0.452 176.646 176.117 0.129 0.000 1.032 213 I CA -0.438 60.977 61.300 0.190 0.000 1.073 213 I CB 2.404 40.489 38.000 0.142 0.000 1.251 213 I HN 0.833 nan 8.210 nan 0.000 0.426 214 G N 3.446 112.328 108.800 0.137 0.000 2.608 214 G HA2 0.453 4.413 3.960 -0.000 0.000 0.291 214 G HA3 0.453 4.413 3.960 -0.000 0.000 0.291 214 G C -0.842 174.112 174.900 0.090 0.000 1.425 214 G CA -0.232 44.924 45.100 0.093 0.000 0.787 214 G HN 0.634 nan 8.290 nan 0.000 0.484 215 D N -2.248 118.193 120.400 0.069 0.000 2.123 215 D HA 0.072 4.712 4.640 -0.000 0.000 0.323 215 D C 1.034 177.366 176.300 0.054 0.000 1.075 215 D CA 0.873 54.911 54.000 0.064 0.000 0.892 215 D CB 0.126 40.963 40.800 0.062 0.000 1.716 215 D HN 0.567 nan 8.370 nan 0.000 0.531 216 S N -0.215 115.515 115.700 0.050 0.000 2.730 216 S HA 0.569 5.039 4.470 -0.000 0.000 0.284 216 S C 1.585 176.212 174.600 0.044 0.000 1.153 216 S CA -0.114 58.116 58.200 0.049 0.000 0.995 216 S CB 1.306 64.537 63.200 0.051 0.000 1.058 216 S HN 0.162 nan 8.310 nan 0.000 0.552 217 G N 1.489 110.317 108.800 0.048 0.000 2.469 217 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 217 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 217 G C 0.989 175.909 174.900 0.033 0.000 1.150 217 G CA 1.081 46.205 45.100 0.041 0.000 0.763 217 G HN 0.889 nan 8.290 nan 0.000 0.561 218 N N 0.613 119.337 118.700 0.040 0.000 2.485 218 N HA 0.060 4.800 4.740 -0.000 0.000 0.199 218 N C 0.302 175.829 175.510 0.029 0.000 1.236 218 N CA 0.533 53.606 53.050 0.038 0.000 0.852 218 N CB 0.244 38.762 38.487 0.053 0.000 1.018 218 N HN 0.140 nan 8.380 nan 0.000 0.457 219 D N -0.461 119.953 120.400 0.024 0.000 2.433 219 D HA 0.250 4.890 4.640 -0.000 0.000 0.211 219 D C 1.573 177.878 176.300 0.009 0.000 1.114 219 D CA 0.062 54.075 54.000 0.022 0.000 0.837 219 D CB 0.481 41.302 40.800 0.035 0.000 0.984 219 D HN 0.296 nan 8.370 nan 0.000 0.505 220 A N 2.041 124.858 122.820 -0.006 0.000 1.859 220 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 220 A C 2.010 179.565 177.584 -0.049 0.000 1.198 220 A CA 1.729 53.752 52.037 -0.024 0.000 0.629 220 A CB -0.405 18.577 19.000 -0.030 0.000 0.830 220 A HN 0.243 nan 8.150 nan 0.000 0.446 221 E N -0.032 120.110 120.200 -0.097 0.000 2.204 221 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 221 E C 2.025 178.589 176.600 -0.059 0.000 0.989 221 E CA 1.297 57.617 56.400 -0.133 0.000 0.824 221 E CB -0.717 28.780 29.700 -0.338 0.000 0.756 221 E HN 0.770 nan 8.360 nan 0.000 0.477 222 M N 0.891 120.479 119.600 -0.021 0.000 2.086 222 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 222 M C 2.169 178.485 176.300 0.027 0.000 1.067 222 M CA 1.378 56.688 55.300 0.017 0.000 1.116 222 M CB -0.040 32.577 32.600 0.028 0.000 1.348 222 M HN 0.069 nan 8.290 nan 0.000 0.407 223 L N 0.095 121.332 121.223 0.024 0.000 2.156 223 L HA -0.156 4.183 4.340 -0.000 0.000 0.208 223 L C 2.587 179.460 176.870 0.005 0.000 1.095 223 L CA 1.223 56.084 54.840 0.035 0.000 0.770 223 L CB -0.693 41.386 42.059 0.035 0.000 0.914 223 L HN 0.379 nan 8.230 nan 0.000 0.439 224 K N 0.409 120.799 120.400 -0.017 0.000 2.097 224 K HA -0.202 4.118 4.320 -0.000 0.000 0.205 224 K C 2.234 178.819 176.600 -0.025 0.000 1.050 224 K CA 1.249 57.516 56.287 -0.033 0.000 0.938 224 K CB -0.002 32.471 32.500 -0.045 0.000 0.718 224 K HN 0.189 nan 8.250 nan 0.000 0.442 225 M N 0.577 120.172 119.600 -0.009 0.000 2.156 225 M HA 0.011 4.491 4.480 -0.000 0.000 0.264 225 M C 0.291 176.602 176.300 0.018 0.000 1.067 225 M CA 0.963 56.266 55.300 0.004 0.000 1.131 225 M CB -0.036 32.575 32.600 0.018 0.000 1.368 225 M HN 0.087 nan 8.290 nan 0.000 0.416 226 A N 0.897 123.742 122.820 0.041 0.000 2.440 226 A HA 0.153 4.473 4.320 -0.000 0.000 0.251 226 A C 0.845 178.452 177.584 0.038 0.000 1.089 226 A CA -0.328 51.755 52.037 0.078 0.000 0.779 226 A CB 0.490 19.576 19.000 0.142 0.000 1.022 226 A HN 0.603 nan 8.150 nan 0.000 0.492 227 R N 2.040 122.549 120.500 0.016 0.000 2.073 227 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 227 R C -0.447 175.723 176.300 -0.216 0.000 1.134 227 R CA 1.742 57.742 56.100 -0.167 0.000 0.952 227 R CB -0.639 29.496 30.300 -0.275 0.000 0.850 227 R HN 0.698 nan 8.270 nan 0.000 0.433 228 Y N 1.627 122.053 120.300 0.211 0.000 2.880 228 Y HA 0.328 4.878 4.550 -0.000 0.000 0.329 228 Y C -0.194 175.918 175.900 0.353 0.000 1.156 228 Y CA -0.635 57.652 58.100 0.312 0.000 1.348 228 Y CB 0.488 39.195 38.460 0.411 0.000 1.280 228 Y HN 0.058 nan 8.280 nan 0.000 0.516 229 S N 1.407 117.247 115.700 0.233 0.000 2.499 229 S HA 0.701 5.171 4.470 -0.000 0.000 0.279 229 S C -0.924 173.698 174.600 0.038 0.000 1.219 229 S CA -0.593 57.719 58.200 0.188 0.000 1.062 229 S CB 0.719 63.945 63.200 0.043 0.000 0.978 229 S HN 0.281 nan 8.310 nan 0.000 0.489 230 F N 0.906 120.973 119.950 0.194 0.000 2.529 230 F HA 0.667 5.194 4.527 -0.000 0.000 0.320 230 F C 0.341 176.213 175.800 0.120 0.000 1.118 230 F CA -0.871 57.239 58.000 0.183 0.000 0.915 230 F CB 1.953 41.068 39.000 0.191 0.000 1.161 230 F HN 0.872 nan 8.300 nan 0.000 0.445 231 A N 5.078 128.040 122.820 0.235 0.000 2.276 231 A HA 0.717 5.037 4.320 -0.000 0.000 0.316 231 A C -0.037 177.649 177.584 0.171 0.000 1.229 231 A CA -0.760 51.372 52.037 0.157 0.000 0.851 231 A CB 0.448 19.499 19.000 0.085 0.000 1.165 231 A HN 0.669 nan 8.150 nan 0.000 0.513 232 M N 2.056 121.740 119.600 0.142 0.000 2.245 232 M HA 0.082 4.562 4.480 -0.000 0.000 0.330 232 M C 1.673 178.030 176.300 0.094 0.000 1.098 232 M CA 0.526 55.899 55.300 0.121 0.000 1.172 232 M CB 0.067 32.726 32.600 0.098 0.000 1.467 232 M HN 0.885 nan 8.290 nan 0.000 0.454 233 G N 1.942 110.791 108.800 0.082 0.000 2.462 233 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 233 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 233 G C 0.905 175.831 174.900 0.045 0.000 1.121 233 G CA 0.722 45.855 45.100 0.055 0.000 0.758 233 G HN 0.856 nan 8.290 nan 0.000 0.559 234 N N 0.905 119.636 118.700 0.052 0.000 2.314 234 N HA 0.291 5.031 4.740 -0.000 0.000 0.200 234 N C 0.822 176.360 175.510 0.048 0.000 1.135 234 N CA 0.397 53.475 53.050 0.047 0.000 0.835 234 N CB 0.163 38.681 38.487 0.052 0.000 0.989 234 N HN 0.247 nan 8.380 nan 0.000 0.478 235 A N 0.804 123.656 122.820 0.053 0.000 2.425 235 A HA 0.554 4.874 4.320 -0.000 0.000 0.242 235 A C 0.722 178.331 177.584 0.042 0.000 1.077 235 A CA -0.204 51.864 52.037 0.052 0.000 0.781 235 A CB 0.102 19.137 19.000 0.059 0.000 1.020 235 A HN 0.447 nan 8.150 nan 0.000 0.494 236 A N 0.460 123.305 122.820 0.042 0.000 2.448 236 A HA 0.283 4.603 4.320 -0.000 0.000 0.239 236 A C 1.263 178.865 177.584 0.030 0.000 1.080 236 A CA 0.109 52.169 52.037 0.038 0.000 0.779 236 A CB 0.059 19.084 19.000 0.041 0.000 1.026 236 A HN 0.919 nan 8.150 nan 0.000 0.499 237 E N 1.337 121.552 120.200 0.025 0.000 2.058 237 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 237 E C 1.906 178.513 176.600 0.012 0.000 0.997 237 E CA 1.738 58.148 56.400 0.017 0.000 0.801 237 E CB -0.333 29.376 29.700 0.015 0.000 0.746 237 E HN 0.888 nan 8.360 nan 0.000 0.450 238 N N 0.943 119.651 118.700 0.013 0.000 2.205 238 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 238 N C 1.796 177.308 175.510 0.003 0.000 1.015 238 N CA 1.059 54.112 53.050 0.006 0.000 0.862 238 N CB -0.401 38.091 38.487 0.009 0.000 0.986 238 N HN 0.155 nan 8.380 nan 0.000 0.429 239 I N 1.256 121.833 120.570 0.013 0.000 2.286 239 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 239 I C 2.261 178.384 176.117 0.010 0.000 1.104 239 I CA 0.881 62.190 61.300 0.015 0.000 1.397 239 I CB -0.749 37.269 38.000 0.030 0.000 1.072 239 I HN 0.181 nan 8.210 nan 0.000 0.417 240 K N 0.541 120.948 120.400 0.013 0.000 2.147 240 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 240 K C 2.065 178.654 176.600 -0.018 0.000 1.049 240 K CA 1.214 57.505 56.287 0.007 0.000 0.936 240 K CB -0.065 32.443 32.500 0.012 0.000 0.722 240 K HN 0.467 nan 8.250 nan 0.000 0.446 241 Q N 0.260 120.048 119.800 -0.019 0.000 2.172 241 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 241 Q C 2.068 178.038 176.000 -0.050 0.000 0.964 241 Q CA 0.972 56.755 55.803 -0.034 0.000 0.855 241 Q CB 0.025 28.749 28.738 -0.024 0.000 0.918 241 Q HN 0.331 nan 8.270 nan 0.000 0.444 242 I N 0.767 121.312 120.570 -0.041 0.000 2.286 242 I HA -0.093 4.077 4.170 -0.000 0.000 0.245 242 I C 1.061 177.133 176.117 -0.076 0.000 1.104 242 I CA -0.116 61.153 61.300 -0.051 0.000 1.397 242 I CB -0.199 37.781 38.000 -0.033 0.000 1.072 242 I HN 0.033 nan 8.210 nan 0.000 0.417 243 A N 0.922 123.702 122.820 -0.067 0.000 2.462 243 A HA 0.142 4.462 4.320 -0.000 0.000 0.243 243 A C 1.193 178.647 177.584 -0.216 0.000 1.076 243 A CA -0.099 51.877 52.037 -0.102 0.000 0.773 243 A CB 0.204 19.182 19.000 -0.037 0.000 1.010 243 A HN 0.275 nan 8.150 nan 0.000 0.493 244 R N 0.292 120.569 120.500 -0.373 0.000 2.161 244 R HA 0.068 4.408 4.340 -0.000 0.000 0.213 244 R C -0.567 175.157 176.300 -0.961 0.000 1.055 244 R CA 0.992 56.675 56.100 -0.695 0.000 0.996 244 R CB -0.001 29.737 30.300 -0.936 0.000 0.901 244 R HN 0.788 nan 8.270 nan 0.000 0.456 245 Y N -1.072 118.981 120.300 -0.411 0.000 2.633 245 Y HA 0.666 5.216 4.550 -0.000 0.000 0.339 245 Y C -0.114 175.658 175.900 -0.213 0.000 1.045 245 Y CA -1.425 56.406 58.100 -0.449 0.000 1.098 245 Y CB 1.570 39.382 38.460 -1.079 0.000 1.296 245 Y HN -0.148 nan 8.280 nan 0.000 0.494 246 A N 0.176 123.106 122.820 0.182 0.000 2.435 246 A HA 0.889 5.209 4.320 -0.000 0.000 0.296 246 A C -0.747 177.054 177.584 0.361 0.000 1.147 246 A CA -0.516 51.662 52.037 0.235 0.000 0.775 246 A CB 2.026 21.110 19.000 0.140 0.000 1.340 246 A HN 0.657 nan 8.150 nan 0.000 0.427 247 T N -0.883 113.837 114.554 0.277 0.000 2.671 247 T HA 0.498 4.848 4.350 -0.000 0.000 0.300 247 T C -1.244 173.539 174.700 0.138 0.000 1.238 247 T CA -0.375 61.863 62.100 0.230 0.000 1.020 247 T CB 0.737 69.745 68.868 0.234 0.000 1.503 247 T HN 0.706 nan 8.240 nan 0.000 0.497 248 D N 1.703 122.166 120.400 0.105 0.000 2.363 248 D HA 0.354 4.994 4.640 -0.000 0.000 0.240 248 D C 0.047 176.392 176.300 0.076 0.000 1.236 248 D CA -0.101 53.938 54.000 0.066 0.000 0.927 248 D CB 0.322 41.166 40.800 0.073 0.000 1.150 248 D HN 0.658 nan 8.370 nan 0.000 0.458 249 D N -0.496 119.938 120.400 0.057 0.000 2.398 249 D HA -0.052 4.588 4.640 -0.000 0.000 0.247 249 D C 0.958 177.329 176.300 0.119 0.000 1.227 249 D CA -0.651 53.401 54.000 0.086 0.000 0.980 249 D CB 0.294 41.139 40.800 0.074 0.000 1.106 249 D HN 0.398 nan 8.370 nan 0.000 0.493 250 N N 0.356 119.111 118.700 0.092 0.000 2.520 250 N HA -0.181 4.559 4.740 -0.000 0.000 0.185 250 N C 0.122 175.662 175.510 0.049 0.000 1.068 250 N CA 0.483 53.568 53.050 0.058 0.000 0.911 250 N CB -0.454 38.058 38.487 0.041 0.000 0.961 250 N HN 0.335 nan 8.380 nan 0.000 0.446 251 N N -0.116 118.652 118.700 0.113 0.000 2.280 251 N HA -0.014 4.726 4.740 -0.000 0.000 0.192 251 N C -0.388 175.026 175.510 -0.160 0.000 1.109 251 N CA 0.271 53.329 53.050 0.014 0.000 0.855 251 N CB 0.054 38.565 38.487 0.040 0.000 0.974 251 N HN 0.465 nan 8.380 nan 0.000 0.482 252 H N 0.245 119.312 119.070 -0.005 0.000 2.587 252 H HA 0.235 4.791 4.556 -0.000 0.000 0.245 252 H C -0.444 174.879 175.328 -0.008 0.000 1.238 252 H CA -0.464 55.583 56.048 -0.002 0.000 0.963 252 H CB -0.120 29.648 29.762 0.010 0.000 1.904 252 H HN 0.031 nan 8.280 nan 0.000 0.584 253 E N -0.126 120.090 120.200 0.026 0.000 2.403 253 E HA -0.260 4.090 4.350 -0.000 0.000 0.241 253 E C 1.536 178.144 176.600 0.014 0.000 1.201 253 E CA 0.374 56.765 56.400 -0.015 0.000 0.721 253 E CB -1.100 28.591 29.700 -0.014 0.000 1.245 253 E HN 0.830 nan 8.360 nan 0.000 0.392 254 G N 0.735 109.562 108.800 0.044 0.000 2.469 254 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 254 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 254 G C 1.549 176.473 174.900 0.040 0.000 1.136 254 G CA 1.011 46.148 45.100 0.060 0.000 0.759 254 G HN 0.503 nan 8.290 nan 0.000 0.562 255 A N 0.381 123.212 122.820 0.019 0.000 1.929 255 A HA 0.227 4.547 4.320 -0.000 0.000 0.216 255 A C 2.394 180.008 177.584 0.051 0.000 1.176 255 A CA 0.959 53.026 52.037 0.051 0.000 0.628 255 A CB -0.279 18.789 19.000 0.114 0.000 0.816 255 A HN 0.338 nan 8.150 nan 0.000 0.444 256 L N -0.136 121.090 121.223 0.006 0.000 2.141 256 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 256 L C 1.844 178.739 176.870 0.041 0.000 1.094 256 L CA 0.907 55.780 54.840 0.055 0.000 0.763 256 L CB -0.684 41.392 42.059 0.029 0.000 0.908 256 L HN 0.351 nan 8.230 nan 0.000 0.437 257 N N -0.228 118.487 118.700 0.024 0.000 2.396 257 N HA -0.096 4.644 4.740 -0.000 0.000 0.180 257 N C 1.860 177.366 175.510 -0.006 0.000 1.028 257 N CA 0.837 53.901 53.050 0.024 0.000 0.893 257 N CB -0.116 38.398 38.487 0.045 0.000 0.967 257 N HN 0.136 nan 8.380 nan 0.000 0.440 258 V N 1.361 121.235 119.914 -0.066 0.000 2.379 258 V HA -0.079 4.041 4.120 -0.000 0.000 0.245 258 V C 2.212 178.221 176.094 -0.142 0.000 1.044 258 V CA 0.924 63.092 62.300 -0.219 0.000 1.036 258 V CB -0.270 31.276 31.823 -0.462 0.000 0.664 258 V HN 0.191 nan 8.190 nan 0.000 0.453 259 I N -0.117 120.419 120.570 -0.058 0.000 2.286 259 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 259 I C 2.634 178.704 176.117 -0.078 0.000 1.115 259 I CA 1.519 62.794 61.300 -0.042 0.000 1.392 259 I CB -0.318 37.736 38.000 0.090 0.000 1.065 259 I HN 0.334 nan 8.210 nan 0.000 0.418 260 Q N 1.130 120.911 119.800 -0.031 0.000 2.124 260 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 260 Q C 2.175 178.155 176.000 -0.033 0.000 0.977 260 Q CA 2.077 57.865 55.803 -0.026 0.000 0.850 260 Q CB -0.277 28.465 28.738 0.006 0.000 0.901 260 Q HN 0.513 nan 8.270 nan 0.000 0.429 261 A N -0.867 121.951 122.820 -0.003 0.000 1.933 261 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 261 A C 2.227 179.789 177.584 -0.038 0.000 1.175 261 A CA 1.556 53.647 52.037 0.089 0.000 0.628 261 A CB -0.695 18.455 19.000 0.251 0.000 0.814 261 A HN 0.262 nan 8.150 nan 0.000 0.444 262 V N 0.076 119.757 119.914 -0.388 0.000 2.307 262 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 262 V C 2.555 178.416 176.094 -0.389 0.000 1.045 262 V CA 1.888 63.695 62.300 -0.822 0.000 1.024 262 V CB -0.748 30.566 31.823 -0.849 0.000 0.651 262 V HN 0.566 nan 8.190 nan 0.000 0.449 263 L N -0.125 120.954 121.223 -0.239 0.000 2.046 263 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 263 L C 1.825 178.632 176.870 -0.106 0.000 1.077 263 L CA 1.443 56.188 54.840 -0.158 0.000 0.747 263 L CB -0.522 41.466 42.059 -0.118 0.000 0.896 263 L HN 0.359 nan 8.230 nan 0.000 0.432 264 D N -0.696 119.662 120.400 -0.070 0.000 2.328 264 D HA -0.007 4.633 4.640 -0.000 0.000 0.221 264 D C 0.139 176.438 176.300 -0.001 0.000 1.072 264 D CA 0.084 54.068 54.000 -0.027 0.000 0.850 264 D CB -0.055 40.744 40.800 -0.002 0.000 0.922 264 D HN 0.163 nan 8.370 nan 0.000 0.516 265 N N 1.507 120.199 118.700 -0.014 0.000 2.727 265 N HA -0.141 4.598 4.740 -0.000 0.000 0.249 265 N C 0.059 175.639 175.510 0.117 0.000 1.048 265 N CA 1.062 54.141 53.050 0.048 0.000 0.714 265 N CB -1.379 37.122 38.487 0.024 0.000 0.959 265 N HN 0.368 nan 8.380 nan 0.000 0.544 266 T N -3.248 111.399 114.554 0.155 0.000 2.849 266 T HA 0.355 4.705 4.350 -0.000 0.000 0.276 266 T C 0.361 175.198 174.700 0.229 0.000 0.971 266 T CA -0.812 61.392 62.100 0.173 0.000 0.949 266 T CB 1.325 70.282 68.868 0.149 0.000 1.093 266 T HN 0.204 nan 8.240 nan 0.000 0.545 267 Y N 1.841 122.173 120.300 0.054 0.000 2.610 267 Y HA 0.244 4.794 4.550 -0.000 0.000 0.332 267 Y C -1.634 174.169 175.900 -0.162 0.000 1.201 267 Y CA -1.574 56.510 58.100 -0.028 0.000 1.465 267 Y CB 0.322 38.779 38.460 -0.004 0.000 1.283 267 Y HN 0.460 nan 8.280 nan 0.000 0.563 268 P HA -0.183 nan 4.420 nan 0.000 0.218 268 P C -0.715 176.083 177.300 -0.837 0.000 1.146 268 P CA 1.570 63.798 63.100 -1.452 0.000 0.813 268 P CB -0.093 30.453 31.700 -1.923 0.000 0.778 269 F N 1.158 120.949 119.950 -0.264 0.000 2.467 269 F HA 0.318 4.845 4.527 -0.000 0.000 0.349 269 F C 0.951 176.706 175.800 -0.075 0.000 1.182 269 F CA -0.785 57.103 58.000 -0.187 0.000 1.279 269 F CB -0.619 38.232 39.000 -0.249 0.000 1.626 269 F HN -0.016 nan 8.300 nan 0.000 0.596 270 N N 0.000 118.756 118.700 0.093 0.000 1.763 270 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 270 N CA 0.000 53.108 53.050 0.096 0.000 0.885 270 N CB 0.000 38.554 38.487 0.111 0.000 1.341 270 N HN 0.000 nan 8.380 nan 0.000 0.667