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 3f2p_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.103 176.117 -0.023 0.000 1.063 1 I CA 0.000 61.255 61.300 -0.074 0.000 1.566 1 I CB 0.000 37.826 38.000 -0.290 0.000 1.214 2 T N 1.824 116.357 114.554 -0.035 0.000 2.817 2 T HA 0.790 5.146 4.350 0.010 0.000 0.293 2 T C 0.148 174.836 174.700 -0.020 0.000 0.964 2 T CA 0.335 62.428 62.100 -0.012 0.000 1.085 2 T CB 0.960 69.823 68.868 -0.009 0.000 0.921 2 T HN 1.211 nan 8.240 nan 0.000 0.502 3 G N 1.148 109.952 108.800 0.007 0.000 2.340 3 G HA2 0.468 4.434 3.960 0.010 0.000 0.299 3 G HA3 0.468 4.434 3.960 0.010 0.000 0.299 3 G C -1.171 173.763 174.900 0.058 0.000 1.291 3 G CA -0.637 44.474 45.100 0.019 0.000 0.841 3 G HN 0.673 nan 8.290 nan 0.000 0.500 4 T N 0.097 114.713 114.554 0.103 0.000 2.824 4 T HA 0.598 4.954 4.350 0.010 0.000 0.280 4 T C 0.404 175.188 174.700 0.139 0.000 0.995 4 T CA -0.102 62.067 62.100 0.115 0.000 1.009 4 T CB 0.721 69.669 68.868 0.135 0.000 0.955 4 T HN 0.640 nan 8.240 nan 0.000 0.452 5 S N 3.583 119.344 115.700 0.101 0.000 2.533 5 S HA 0.451 4.927 4.470 0.010 0.000 0.282 5 S C 0.493 175.165 174.600 0.121 0.000 1.304 5 S CA -0.539 57.720 58.200 0.097 0.000 1.063 5 S CB 0.415 63.647 63.200 0.054 0.000 0.881 5 S HN 0.922 nan 8.310 nan 0.000 0.493 6 T N -0.727 113.919 114.554 0.153 0.000 2.838 6 T HA 0.733 5.090 4.350 0.010 0.000 0.292 6 T C -0.814 173.964 174.700 0.129 0.000 1.113 6 T CA -0.837 61.362 62.100 0.164 0.000 1.008 6 T CB 1.069 70.107 68.868 0.283 0.000 1.259 6 T HN 0.266 nan 8.240 nan 0.000 0.520 7 V N 0.643 120.618 119.914 0.101 0.000 2.483 7 V HA 0.766 4.892 4.120 0.010 0.000 0.297 7 V C 0.636 176.768 176.094 0.062 0.000 1.027 7 V CA -0.430 61.914 62.300 0.073 0.000 0.855 7 V CB 1.310 33.163 31.823 0.049 0.000 0.995 7 V HN 1.309 nan 8.190 nan 0.000 0.424 8 G N 2.248 111.094 108.800 0.077 0.000 2.601 8 G HA2 0.741 4.707 3.960 0.010 0.000 0.317 8 G HA3 0.741 4.707 3.960 0.010 0.000 0.317 8 G C -1.276 173.663 174.900 0.065 0.000 1.246 8 G CA -0.736 44.428 45.100 0.106 0.000 1.012 8 G HN 0.760 nan 8.290 nan 0.000 0.494 9 V N -0.940 119.026 119.914 0.087 0.000 2.925 9 V HA 0.950 5.077 4.120 0.010 0.000 0.311 9 V C 0.136 176.051 176.094 -0.297 0.000 1.104 9 V CA 0.530 62.806 62.300 -0.039 0.000 0.954 9 V CB 1.796 33.662 31.823 0.071 0.000 1.022 9 V HN 1.527 nan 8.190 nan 0.000 0.427 10 G N 4.437 112.908 108.800 -0.548 0.000 2.782 10 G HA2 0.625 4.591 3.960 0.010 0.000 0.304 10 G HA3 0.625 4.591 3.960 0.010 0.000 0.304 10 G C -1.654 172.808 174.900 -0.731 0.000 1.315 10 G CA -0.941 43.579 45.100 -0.967 0.000 0.791 10 G HN 0.742 nan 8.290 nan 0.000 0.519 11 R N -0.452 119.738 120.500 -0.517 0.000 2.480 11 R HA 0.559 4.905 4.340 0.010 0.000 0.306 11 R C 0.424 176.615 176.300 -0.182 0.000 0.958 11 R CA -0.338 55.645 56.100 -0.196 0.000 0.861 11 R CB 1.725 32.044 30.300 0.031 0.000 1.171 11 R HN 0.740 nan 8.270 nan 0.000 0.445 12 G N 0.715 109.405 108.800 -0.182 0.000 2.563 12 G HA2 0.158 4.124 3.960 0.010 0.000 0.283 12 G HA3 0.158 4.124 3.960 0.010 0.000 0.283 12 G C 1.034 175.882 174.900 -0.087 0.000 1.309 12 G CA -0.608 44.383 45.100 -0.181 0.000 1.022 12 G HN 0.374 nan 8.290 nan 0.000 0.501 13 V N 0.034 119.907 119.914 -0.069 0.000 2.324 13 V HA -0.151 3.975 4.120 0.010 0.000 0.250 13 V C 2.546 178.647 176.094 0.011 0.000 1.060 13 V CA 1.387 63.677 62.300 -0.015 0.000 1.042 13 V CB -0.553 31.269 31.823 -0.002 0.000 0.650 13 V HN 0.468 nan 8.190 nan 0.000 0.450 14 L N 0.030 121.259 121.223 0.011 0.000 2.627 14 L HA 0.242 4.589 4.340 0.010 0.000 0.233 14 L C 1.733 178.610 176.870 0.012 0.000 1.144 14 L CA 0.890 55.741 54.840 0.019 0.000 0.892 14 L CB -0.528 41.547 42.059 0.027 0.000 1.039 14 L HN 0.620 nan 8.230 nan 0.000 0.442 15 G N 0.574 109.377 108.800 0.006 0.000 2.176 15 G HA2 -0.248 3.718 3.960 0.010 0.000 0.253 15 G HA3 -0.248 3.718 3.960 0.010 0.000 0.253 15 G C -0.018 174.887 174.900 0.007 0.000 0.979 15 G CA 0.260 45.371 45.100 0.018 0.000 0.641 15 G HN 0.539 nan 8.290 nan 0.000 0.530 16 D N 0.454 120.839 120.400 -0.026 0.000 2.351 16 D HA 0.389 5.036 4.640 0.010 0.000 0.251 16 D C 0.340 176.588 176.300 -0.087 0.000 1.137 16 D CA -0.264 53.707 54.000 -0.049 0.000 0.879 16 D CB 1.025 41.786 40.800 -0.064 0.000 1.181 16 D HN 0.496 nan 8.370 nan 0.000 0.448 17 Q N 1.369 121.136 119.800 -0.054 0.000 2.288 17 Q HA 0.250 4.596 4.340 0.010 0.000 0.254 17 Q C -0.589 175.311 176.000 -0.166 0.000 0.932 17 Q CA -0.526 55.241 55.803 -0.061 0.000 0.902 17 Q CB 0.695 29.472 28.738 0.065 0.000 1.203 17 Q HN 0.603 nan 8.270 nan 0.000 0.415 18 K N 2.122 122.371 120.400 -0.252 0.000 2.536 18 K HA 0.466 4.792 4.320 0.010 0.000 0.269 18 K C -1.107 175.357 176.600 -0.226 0.000 0.965 18 K CA -1.064 55.026 56.287 -0.328 0.000 0.860 18 K CB 1.032 33.111 32.500 -0.702 0.000 1.423 18 K HN 0.403 nan 8.250 nan 0.000 0.438 19 N N 1.669 120.295 118.700 -0.122 0.000 2.515 19 N HA 0.411 5.157 4.740 0.010 0.000 0.279 19 N C -0.230 175.288 175.510 0.013 0.000 1.164 19 N CA -0.386 52.642 53.050 -0.036 0.000 0.982 19 N CB 0.810 39.309 38.487 0.021 0.000 1.170 19 N HN 0.593 nan 8.380 nan 0.000 0.474 20 I N -1.750 118.818 120.570 -0.004 0.000 2.769 20 I HA 0.465 4.642 4.170 0.010 0.000 0.298 20 I C -0.775 175.369 176.117 0.044 0.000 1.128 20 I CA -0.944 60.376 61.300 0.034 0.000 1.031 20 I CB 1.597 39.548 38.000 -0.082 0.000 1.235 20 I HN 0.227 nan 8.210 nan 0.000 0.423 21 N N 2.900 121.643 118.700 0.073 0.000 2.458 21 N HA 0.515 5.261 4.740 0.010 0.000 0.270 21 N C -0.052 175.543 175.510 0.142 0.000 1.102 21 N CA -0.027 53.067 53.050 0.073 0.000 0.967 21 N CB 1.249 39.736 38.487 -0.001 0.000 1.078 21 N HN 0.827 nan 8.380 nan 0.000 0.471 22 T N -1.509 113.123 114.554 0.129 0.000 2.858 22 T HA 0.602 4.958 4.350 0.010 0.000 0.285 22 T C -0.416 174.405 174.700 0.202 0.000 1.052 22 T CA -0.795 61.407 62.100 0.169 0.000 1.009 22 T CB 1.677 70.701 68.868 0.259 0.000 1.241 22 T HN 0.169 nan 8.240 nan 0.000 0.542 23 T N 1.421 116.132 114.554 0.261 0.000 2.879 23 T HA 0.478 4.834 4.350 0.010 0.000 0.290 23 T C -1.945 172.953 174.700 0.330 0.000 0.993 23 T CA -0.430 61.816 62.100 0.243 0.000 0.975 23 T CB 0.856 69.812 68.868 0.146 0.000 0.981 23 T HN 0.613 nan 8.240 nan 0.000 0.439 24 Y N 2.403 122.762 120.300 0.099 0.000 2.328 24 Y HA 0.606 5.162 4.550 0.010 0.000 0.337 24 Y C -0.004 175.886 175.900 -0.017 0.000 1.008 24 Y CA -0.692 57.366 58.100 -0.069 0.000 1.129 24 Y CB 1.312 39.638 38.460 -0.222 0.000 1.185 24 Y HN 0.575 nan 8.280 nan 0.000 0.476 25 S N 4.599 119.921 115.700 -0.629 0.000 2.417 25 S HA 0.348 4.824 4.470 0.010 0.000 0.189 25 S C 0.088 174.405 174.600 -0.472 0.000 1.005 25 S CA 0.279 58.173 58.200 -0.510 0.000 1.116 25 S CB -0.304 62.813 63.200 -0.138 0.000 1.343 25 S HN 1.011 nan 8.310 nan 0.000 0.406 26 T N 2.036 116.078 114.554 -0.852 0.000 12.724 26 T HA -0.272 4.084 4.350 0.010 0.000 0.418 26 T C 0.086 174.459 174.700 -0.544 0.000 1.446 26 T CA 2.197 63.969 62.100 -0.545 0.000 2.382 26 T CB -1.563 67.154 68.868 -0.252 0.000 2.829 26 T HN 0.678 nan 8.240 nan 0.000 0.744 27 Y N -0.219 119.898 120.300 -0.306 0.000 2.568 27 Y HA 0.611 5.167 4.550 0.010 0.000 0.327 27 Y C -0.028 175.700 175.900 -0.286 0.000 1.163 27 Y CA -1.210 56.728 58.100 -0.271 0.000 1.219 27 Y CB 0.788 38.946 38.460 -0.503 0.000 1.308 27 Y HN 0.201 nan 8.280 nan 0.000 0.503 28 Y N 0.733 121.159 120.300 0.209 0.000 2.341 28 Y HA 0.337 4.893 4.550 0.010 0.000 0.340 28 Y C -0.954 175.011 175.900 0.108 0.000 0.997 28 Y CA -0.787 57.474 58.100 0.269 0.000 1.149 28 Y CB 0.195 38.831 38.460 0.292 0.000 1.171 28 Y HN 0.382 nan 8.280 nan 0.000 0.494 29 Y N 2.269 122.776 120.300 0.344 0.000 2.420 29 Y HA 0.390 4.946 4.550 0.010 0.000 0.334 29 Y C 0.011 175.978 175.900 0.113 0.000 1.094 29 Y CA -1.118 57.118 58.100 0.226 0.000 1.126 29 Y CB 1.147 39.679 38.460 0.119 0.000 1.217 29 Y HN 0.405 nan 8.280 nan 0.000 0.462 30 L N 3.675 124.984 121.223 0.144 0.000 2.415 30 L HA 0.170 4.516 4.340 0.010 0.000 0.269 30 L C -0.286 176.457 176.870 -0.212 0.000 1.244 30 L CA 0.301 54.914 54.840 -0.378 0.000 1.113 30 L CB -0.389 41.257 42.059 -0.689 0.000 1.352 30 L HN 0.563 nan 8.230 nan 0.000 0.433 31 Q N 2.025 121.793 119.800 -0.053 0.000 2.294 31 Q HA 0.182 4.529 4.340 0.010 0.000 0.264 31 Q C -1.411 174.531 176.000 -0.096 0.000 0.992 31 Q CA -0.737 54.969 55.803 -0.160 0.000 0.747 31 Q CB 2.126 30.740 28.738 -0.207 0.000 1.262 31 Q HN 0.299 nan 8.270 nan 0.000 0.452 32 D N 3.049 123.361 120.400 -0.147 0.000 2.359 32 D HA 0.179 4.826 4.640 0.010 0.000 0.230 32 D C -0.053 176.101 176.300 -0.243 0.000 1.118 32 D CA -0.216 53.688 54.000 -0.160 0.000 0.844 32 D CB 0.933 41.567 40.800 -0.276 0.000 1.059 32 D HN 0.557 nan 8.370 nan 0.000 0.493 33 N N 1.917 120.525 118.700 -0.152 0.000 2.336 33 N HA -0.065 4.682 4.740 0.010 0.000 0.189 33 N C 1.292 176.737 175.510 -0.110 0.000 1.113 33 N CA 0.340 53.316 53.050 -0.123 0.000 0.858 33 N CB 0.402 38.855 38.487 -0.056 0.000 0.970 33 N HN 0.539 nan 8.380 nan 0.000 0.471 34 T N -2.201 112.277 114.554 -0.127 0.000 3.113 34 T HA 0.179 4.535 4.350 0.010 0.000 0.256 34 T C 0.801 175.400 174.700 -0.168 0.000 1.131 34 T CA 0.188 62.223 62.100 -0.109 0.000 1.074 34 T CB 0.312 69.130 68.868 -0.084 0.000 0.944 34 T HN -0.028 nan 8.240 nan 0.000 0.516 35 R N 0.616 120.940 120.500 -0.294 0.000 2.451 35 R HA 0.559 4.906 4.340 0.010 0.000 0.307 35 R C 1.033 177.011 176.300 -0.538 0.000 0.965 35 R CA -0.056 55.702 56.100 -0.569 0.000 0.865 35 R CB 1.517 31.245 30.300 -0.954 0.000 1.174 35 R HN 0.335 nan 8.270 nan 0.000 0.455 36 G N 2.555 111.190 108.800 -0.274 0.000 2.614 36 G HA2 -0.340 3.626 3.960 0.010 0.000 0.303 36 G HA3 -0.340 3.626 3.960 0.010 0.000 0.303 36 G C -0.023 174.857 174.900 -0.033 0.000 1.270 36 G CA 0.372 45.452 45.100 -0.033 0.000 0.988 36 G HN 0.673 nan 8.290 nan 0.000 0.551 37 D N 2.987 123.400 120.400 0.022 0.000 2.370 37 D HA 0.455 5.102 4.640 0.010 0.000 0.230 37 D C 1.107 177.504 176.300 0.161 0.000 1.143 37 D CA 1.531 55.577 54.000 0.077 0.000 0.834 37 D CB -0.243 40.609 40.800 0.087 0.000 0.944 37 D HN 1.596 nan 8.370 nan 0.000 0.504 38 G N 0.637 109.447 108.800 0.016 0.000 2.576 38 G HA2 -0.098 3.868 3.960 0.010 0.000 0.686 38 G HA3 -0.098 3.868 3.960 0.010 0.000 0.686 38 G C -0.970 173.862 174.900 -0.113 0.000 1.242 38 G CA -1.010 44.011 45.100 -0.131 0.000 0.819 38 G HN 0.132 nan 8.290 nan 0.000 0.655 39 I N 0.623 120.979 120.570 -0.357 0.000 2.389 39 I HA 0.569 4.746 4.170 0.010 0.000 0.288 39 I C -0.704 175.278 176.117 -0.225 0.000 0.999 39 I CA -0.681 60.531 61.300 -0.147 0.000 1.129 39 I CB 1.534 39.389 38.000 -0.242 0.000 1.288 39 I HN 0.314 nan 8.210 nan 0.000 0.444 40 F N 3.333 123.393 119.950 0.184 0.000 2.477 40 F HA 0.474 5.007 4.527 0.010 0.000 0.335 40 F C 0.278 176.175 175.800 0.161 0.000 1.130 40 F CA -0.659 57.424 58.000 0.138 0.000 0.948 40 F CB 2.061 41.141 39.000 0.132 0.000 1.154 40 F HN 0.222 nan 8.300 nan 0.000 0.439 41 T N 2.997 117.644 114.554 0.155 0.000 2.807 41 T HA 0.538 4.894 4.350 0.010 0.000 0.279 41 T C -1.114 173.637 174.700 0.085 0.000 0.993 41 T CA -0.593 61.618 62.100 0.186 0.000 0.970 41 T CB 0.650 69.566 68.868 0.079 0.000 0.950 41 T HN 0.243 nan 8.240 nan 0.000 0.441 42 Y N 0.851 121.341 120.300 0.315 0.000 2.487 42 Y HA 0.485 5.041 4.550 0.010 0.000 0.337 42 Y C 0.281 176.439 175.900 0.430 0.000 1.076 42 Y CA -1.343 56.957 58.100 0.333 0.000 1.115 42 Y CB 1.128 39.711 38.460 0.206 0.000 1.235 42 Y HN 0.462 nan 8.280 nan 0.000 0.468 43 D N 0.881 121.571 120.400 0.483 0.000 2.359 43 D HA 0.408 5.055 4.640 0.010 0.000 0.230 43 D C 0.161 176.598 176.300 0.228 0.000 1.118 43 D CA -0.101 54.090 54.000 0.318 0.000 0.844 43 D CB 1.532 42.229 40.800 -0.171 0.000 1.059 43 D HN 0.678 nan 8.370 nan 0.000 0.493 44 A N 3.939 126.910 122.820 0.251 0.000 2.251 44 A HA 0.069 4.395 4.320 0.010 0.000 0.209 44 A C 0.943 178.589 177.584 0.103 0.000 1.187 44 A CA 0.029 52.174 52.037 0.180 0.000 0.823 44 A CB -0.338 18.806 19.000 0.240 0.000 0.846 44 A HN 0.747 nan 8.150 nan 0.000 0.486 45 K N -2.204 118.231 120.400 0.058 0.000 3.035 45 K HA -0.288 4.039 4.320 0.010 0.000 0.262 45 K C -0.473 176.098 176.600 -0.048 0.000 1.024 45 K CA 0.731 56.961 56.287 -0.095 0.000 0.748 45 K CB -2.107 30.359 32.500 -0.057 0.000 1.247 45 K HN 0.586 nan 8.250 nan 0.000 0.482 46 Y N -3.265 117.121 120.300 0.143 0.000 4.841 46 Y HA -0.345 4.211 4.550 0.010 0.000 0.242 46 Y C 0.712 176.589 175.900 -0.040 0.000 1.002 46 Y CA 1.396 59.538 58.100 0.070 0.000 2.011 46 Y CB -1.977 36.526 38.460 0.072 0.000 1.554 46 Y HN 0.340 nan 8.280 nan 0.000 0.618 47 R N -0.557 119.973 120.500 0.051 0.000 2.843 47 R HA 0.686 5.032 4.340 0.010 0.000 0.232 47 R C 1.251 177.420 176.300 -0.219 0.000 1.305 47 R CA 0.111 56.175 56.100 -0.060 0.000 1.096 47 R CB 0.565 30.858 30.300 -0.012 0.000 1.455 47 R HN 0.158 nan 8.270 nan 0.000 0.520 48 T N -3.112 111.316 114.554 -0.210 0.000 3.132 48 T HA 0.045 4.402 4.350 0.010 0.000 0.274 48 T C 0.435 175.164 174.700 0.047 0.000 1.011 48 T CA -0.494 61.449 62.100 -0.262 0.000 0.899 48 T CB -0.150 68.533 68.868 -0.308 0.000 1.089 48 T HN 0.652 nan 8.240 nan 0.000 0.543 49 T N 1.551 116.120 114.554 0.025 0.000 2.869 49 T HA 0.681 5.037 4.350 0.010 0.000 0.295 49 T C -0.238 174.497 174.700 0.058 0.000 0.987 49 T CA -0.742 61.382 62.100 0.041 0.000 1.109 49 T CB 0.882 69.758 68.868 0.013 0.000 0.932 49 T HN 0.300 nan 8.240 nan 0.000 0.518 50 L N 4.292 125.531 121.223 0.026 0.000 2.354 50 L HA 0.478 4.824 4.340 0.010 0.000 0.269 50 L C -1.013 175.787 176.870 -0.117 0.000 1.005 50 L CA -2.180 52.639 54.840 -0.036 0.000 0.819 50 L CB 2.365 44.390 42.059 -0.056 0.000 1.311 50 L HN 0.556 nan 8.230 nan 0.000 0.423 51 P HA 0.170 nan 4.420 nan 0.000 0.245 51 P C 0.542 177.765 177.300 -0.127 0.000 1.206 51 P CA 0.648 63.548 63.100 -0.333 0.000 0.781 51 P CB 0.926 32.073 31.700 -0.922 0.000 0.994 52 G N 0.288 109.076 108.800 -0.021 0.000 2.508 52 G HA2 -0.143 3.823 3.960 0.010 0.000 0.220 52 G HA3 -0.143 3.823 3.960 0.010 0.000 0.220 52 G C -0.836 174.188 174.900 0.206 0.000 1.287 52 G CA -0.305 44.854 45.100 0.098 0.000 0.916 52 G HN 0.282 nan 8.290 nan 0.000 0.574 53 S N -0.073 115.765 115.700 0.231 0.000 2.489 53 S HA 0.575 5.051 4.470 0.010 0.000 0.291 53 S C 0.194 174.960 174.600 0.278 0.000 1.151 53 S CA -0.419 57.915 58.200 0.222 0.000 1.082 53 S CB 1.691 64.923 63.200 0.053 0.000 1.019 53 S HN 1.241 nan 8.310 nan 0.000 0.492 54 L N 4.405 125.751 121.223 0.206 0.000 2.559 54 L HA 0.064 4.410 4.340 0.010 0.000 0.274 54 L C 0.007 176.977 176.870 0.168 0.000 1.205 54 L CA 0.143 54.944 54.840 -0.064 0.000 0.907 54 L CB -0.021 42.003 42.059 -0.057 0.000 1.153 54 L HN 0.753 nan 8.230 nan 0.000 0.490 55 W N 7.082 128.383 121.300 0.001 0.000 2.489 55 W HA 0.344 5.011 4.660 0.011 0.000 0.327 55 W C -0.449 176.093 176.519 0.037 0.000 1.436 55 W CA -0.157 57.214 57.345 0.042 0.000 1.315 55 W CB 0.360 29.819 29.460 -0.002 0.000 1.373 55 W HN 0.744 nan 8.180 nan 0.000 0.557 56 A N 5.866 128.586 122.820 -0.166 0.000 2.318 56 A HA 0.416 4.743 4.320 0.010 0.000 0.324 56 A C -0.995 176.457 177.584 -0.220 0.000 1.170 56 A CA -0.528 51.230 52.037 -0.465 0.000 0.810 56 A CB 1.333 19.805 19.000 -0.880 0.000 1.198 56 A HN 0.596 nan 8.150 nan 0.000 0.484 57 D N 1.935 122.345 120.400 0.018 0.000 2.879 57 D HA 0.499 5.145 4.640 0.010 0.000 0.236 57 D C 0.742 177.214 176.300 0.287 0.000 1.171 57 D CA 0.123 54.186 54.000 0.106 0.000 0.868 57 D CB 2.381 43.135 40.800 -0.076 0.000 1.598 57 D HN 0.424 nan 8.370 nan 0.000 0.497 58 A N 3.001 125.972 122.820 0.252 0.000 1.969 58 A HA -0.121 4.205 4.320 0.010 0.000 0.218 58 A C 1.107 178.843 177.584 0.253 0.000 1.169 58 A CA 1.779 53.979 52.037 0.272 0.000 0.635 58 A CB -0.039 19.052 19.000 0.151 0.000 0.810 58 A HN 0.649 nan 8.150 nan 0.000 0.445 59 D N -4.090 116.332 120.400 0.036 0.000 2.540 59 D HA 0.094 4.740 4.640 0.010 0.000 0.229 59 D C 0.363 176.351 176.300 -0.519 0.000 1.250 59 D CA 0.127 54.046 54.000 -0.134 0.000 0.817 59 D CB -0.566 40.174 40.800 -0.099 0.000 1.060 59 D HN 0.129 nan 8.370 nan 0.000 0.508 60 N N 0.132 118.452 118.700 -0.633 0.000 2.863 60 N HA -0.171 4.575 4.740 0.010 0.000 0.245 60 N C -1.044 174.248 175.510 -0.363 0.000 1.001 60 N CA 0.824 53.507 53.050 -0.612 0.000 0.901 60 N CB -0.718 37.150 38.487 -1.031 0.000 1.124 60 N HN 0.410 nan 8.380 nan 0.000 0.582 61 Q N -0.338 119.190 119.800 -0.453 0.000 2.322 61 Q HA 0.379 4.726 4.340 0.010 0.000 0.265 61 Q C -0.490 175.277 176.000 -0.389 0.000 0.985 61 Q CA -0.167 55.538 55.803 -0.164 0.000 0.849 61 Q CB 0.623 29.423 28.738 0.104 0.000 1.274 61 Q HN 0.258 nan 8.270 nan 0.000 0.449 62 F N 1.749 121.562 119.950 -0.229 0.000 2.530 62 F HA 0.305 4.839 4.527 0.011 0.000 0.318 62 F C 0.195 175.790 175.800 -0.341 0.000 1.356 62 F CA -0.292 57.574 58.000 -0.223 0.000 1.135 62 F CB 0.237 39.059 39.000 -0.296 0.000 1.315 62 F HN 0.464 nan 8.300 nan 0.000 0.549 63 F N 0.460 120.465 119.950 0.092 0.000 2.653 63 F HA 0.425 4.958 4.527 0.010 0.000 0.304 63 F C 1.434 177.283 175.800 0.081 0.000 1.092 63 F CA -0.459 57.582 58.000 0.068 0.000 1.279 63 F CB -0.189 38.829 39.000 0.030 0.000 1.044 63 F HN 0.150 nan 8.300 nan 0.000 0.564 64 A N -0.180 122.785 122.820 0.241 0.000 2.407 64 A HA 0.276 4.602 4.320 0.010 0.000 0.248 64 A C 1.599 179.318 177.584 0.225 0.000 1.082 64 A CA 0.134 52.306 52.037 0.224 0.000 0.785 64 A CB 0.268 19.411 19.000 0.238 0.000 1.020 64 A HN 0.228 nan 8.150 nan 0.000 0.489 65 S N 0.000 115.828 115.700 0.213 0.000 2.372 65 S HA -0.241 4.235 4.470 0.010 0.000 0.227 65 S C 1.682 176.451 174.600 0.282 0.000 1.044 65 S CA 2.334 60.661 58.200 0.212 0.000 1.050 65 S CB -0.628 62.694 63.200 0.204 0.000 0.901 65 S HN 0.779 nan 8.310 nan 0.000 0.447 66 Y N 2.210 122.646 120.300 0.228 0.000 2.333 66 Y HA -0.129 4.428 4.550 0.011 0.000 0.290 66 Y C 1.637 177.835 175.900 0.496 0.000 1.144 66 Y CA 1.285 59.582 58.100 0.328 0.000 1.228 66 Y CB -0.157 38.425 38.460 0.204 0.000 0.985 66 Y HN 0.228 nan 8.280 nan 0.000 0.542 67 D N -0.480 120.163 120.400 0.404 0.000 2.289 67 D HA -0.034 4.612 4.640 0.010 0.000 0.207 67 D C 2.232 178.461 176.300 -0.118 0.000 0.966 67 D CA 0.956 55.079 54.000 0.205 0.000 0.868 67 D CB -0.373 40.594 40.800 0.279 0.000 0.943 67 D HN 0.437 nan 8.370 nan 0.000 0.514 68 A N 1.917 124.713 122.820 -0.040 0.000 1.883 68 A HA -0.126 4.201 4.320 0.010 0.000 0.217 68 A C -0.182 177.263 177.584 -0.232 0.000 1.186 68 A CA 1.325 53.287 52.037 -0.124 0.000 0.624 68 A CB -1.479 17.500 19.000 -0.035 0.000 0.822 68 A HN 0.179 nan 8.150 nan 0.000 0.444 69 P HA -0.070 nan 4.420 nan 0.000 0.218 69 P C 1.609 178.643 177.300 -0.442 0.000 1.149 69 P CA 1.706 64.604 63.100 -0.337 0.000 0.817 69 P CB -0.066 31.381 31.700 -0.421 0.000 0.785 70 A N -0.593 121.863 122.820 -0.608 0.000 1.898 70 A HA -0.125 4.201 4.320 0.010 0.000 0.216 70 A C 2.309 179.526 177.584 -0.611 0.000 1.181 70 A CA 1.515 53.088 52.037 -0.775 0.000 0.620 70 A CB -1.662 16.335 19.000 -1.673 0.000 0.819 70 A HN 0.005 nan 8.150 nan 0.000 0.442 71 V N 0.706 120.272 119.914 -0.580 0.000 2.287 71 V HA -0.269 3.857 4.120 0.010 0.000 0.248 71 V C 2.168 178.031 176.094 -0.385 0.000 1.053 71 V CA 2.462 64.464 62.300 -0.496 0.000 1.027 71 V CB -0.712 30.848 31.823 -0.437 0.000 0.646 71 V HN 0.504 nan 8.190 nan 0.000 0.447 72 D N -0.138 120.030 120.400 -0.387 0.000 2.162 72 D HA -0.017 4.629 4.640 0.010 0.000 0.203 72 D C 2.242 178.354 176.300 -0.313 0.000 0.967 72 D CA 1.406 55.139 54.000 -0.446 0.000 0.840 72 D CB -0.302 40.314 40.800 -0.307 0.000 0.972 72 D HN 0.404 nan 8.370 nan 0.000 0.482 73 A N 0.420 123.066 122.820 -0.291 0.000 1.908 73 A HA -0.263 4.063 4.320 0.010 0.000 0.218 73 A C 2.061 179.618 177.584 -0.045 0.000 1.181 73 A CA 2.003 53.901 52.037 -0.232 0.000 0.627 73 A CB -0.864 17.986 19.000 -0.251 0.000 0.818 73 A HN 0.295 nan 8.150 nan 0.000 0.445 74 H N -2.648 116.305 119.070 -0.194 0.000 2.333 74 H HA -0.119 4.444 4.556 0.011 0.000 0.302 74 H C 1.865 177.120 175.328 -0.121 0.000 1.075 74 H CA 2.098 58.054 56.048 -0.153 0.000 1.348 74 H CB -0.380 29.228 29.762 -0.256 0.000 1.393 74 H HN 0.557 nan 8.280 nan 0.000 0.509 75 Y N -0.485 119.661 120.300 -0.257 0.000 2.163 75 Y HA -0.241 4.315 4.550 0.010 0.000 0.288 75 Y C 1.618 177.415 175.900 -0.172 0.000 1.136 75 Y CA 1.575 59.494 58.100 -0.301 0.000 1.147 75 Y CB -0.407 37.792 38.460 -0.434 0.000 0.987 75 Y HN 0.217 nan 8.280 nan 0.000 0.509 76 Y N -0.303 120.030 120.300 0.056 0.000 2.373 76 Y HA -0.032 4.525 4.550 0.010 0.000 0.293 76 Y C 2.537 178.426 175.900 -0.019 0.000 1.129 76 Y CA 0.425 58.533 58.100 0.014 0.000 1.226 76 Y CB -1.292 37.194 38.460 0.043 0.000 1.000 76 Y HN 0.255 nan 8.280 nan 0.000 0.549 77 A N 0.054 122.942 122.820 0.113 0.000 1.933 77 A HA -0.087 4.240 4.320 0.010 0.000 0.218 77 A C 2.650 180.256 177.584 0.037 0.000 1.175 77 A CA 1.669 53.769 52.037 0.105 0.000 0.628 77 A CB -1.331 17.731 19.000 0.103 0.000 0.814 77 A HN 0.438 nan 8.150 nan 0.000 0.444 78 G N -0.607 108.113 108.800 -0.134 0.000 2.422 78 G HA2 -0.094 3.872 3.960 0.010 0.000 0.218 78 G HA3 -0.094 3.872 3.960 0.010 0.000 0.218 78 G C 1.472 176.340 174.900 -0.053 0.000 1.146 78 G CA 1.201 46.197 45.100 -0.173 0.000 0.769 78 G HN 0.316 nan 8.290 nan 0.000 0.547 79 V N 1.033 120.897 119.914 -0.083 0.000 2.427 79 V HA -0.154 3.972 4.120 0.010 0.000 0.248 79 V C 3.131 179.319 176.094 0.157 0.000 1.051 79 V CA 2.252 64.591 62.300 0.064 0.000 1.048 79 V CB -0.775 31.122 31.823 0.123 0.000 0.666 79 V HN 0.382 nan 8.190 nan 0.000 0.456 80 T N -0.829 113.817 114.554 0.154 0.000 2.737 80 T HA -0.229 4.127 4.350 0.010 0.000 0.265 80 T C 1.740 176.596 174.700 0.259 0.000 1.038 80 T CA 1.972 64.181 62.100 0.181 0.000 1.144 80 T CB -0.405 68.588 68.868 0.209 0.000 0.866 80 T HN 0.551 nan 8.240 nan 0.000 0.434 81 Y N 2.503 122.879 120.300 0.126 0.000 2.081 81 Y HA -0.265 4.292 4.550 0.011 0.000 0.280 81 Y C 2.079 178.011 175.900 0.053 0.000 1.163 81 Y CA 1.819 59.980 58.100 0.101 0.000 1.135 81 Y CB -0.509 37.971 38.460 0.033 0.000 0.970 81 Y HN 0.128 nan 8.280 nan 0.000 0.498 82 D N -0.967 119.562 120.400 0.215 0.000 2.123 82 D HA -0.253 4.393 4.640 0.010 0.000 0.196 82 D C 1.929 178.117 176.300 -0.187 0.000 0.992 82 D CA 1.801 55.853 54.000 0.088 0.000 0.833 82 D CB -0.877 40.043 40.800 0.199 0.000 0.954 82 D HN 0.551 nan 8.370 nan 0.000 0.455 83 Y N 0.297 120.308 120.300 -0.481 0.000 2.070 83 Y HA -0.326 4.230 4.550 0.011 0.000 0.280 83 Y C 2.122 177.679 175.900 -0.572 0.000 1.148 83 Y CA 1.667 59.227 58.100 -0.900 0.000 1.125 83 Y CB -0.716 37.236 38.460 -0.847 0.000 0.975 83 Y HN -0.029 nan 8.280 nan 0.000 0.492 84 Y N 0.677 120.803 120.300 -0.290 0.000 2.274 84 Y HA -0.176 4.381 4.550 0.011 0.000 0.290 84 Y C 2.613 178.236 175.900 -0.461 0.000 1.145 84 Y CA 1.895 59.771 58.100 -0.372 0.000 1.203 84 Y CB -0.437 37.896 38.460 -0.211 0.000 0.984 84 Y HN 0.178 nan 8.280 nan 0.000 0.533 85 K N 0.112 120.313 120.400 -0.332 0.000 1.991 85 K HA -0.140 4.186 4.320 0.010 0.000 0.207 85 K C 1.731 178.163 176.600 -0.280 0.000 1.045 85 K CA 1.522 57.613 56.287 -0.327 0.000 0.937 85 K CB -0.095 32.193 32.500 -0.353 0.000 0.720 85 K HN 0.150 nan 8.250 nan 0.000 0.438 86 N N 0.257 118.791 118.700 -0.278 0.000 2.244 86 N HA -0.108 4.638 4.740 0.010 0.000 0.183 86 N C 1.632 176.933 175.510 -0.348 0.000 1.016 86 N CA 1.087 54.000 53.050 -0.229 0.000 0.866 86 N CB 0.106 38.523 38.487 -0.116 0.000 0.980 86 N HN 0.073 nan 8.380 nan 0.000 0.430 87 V N -0.364 119.177 119.914 -0.620 0.000 3.085 87 V HA 0.038 4.165 4.120 0.010 0.000 0.245 87 V C 0.975 176.481 176.094 -0.980 0.000 1.114 87 V CA 0.806 62.600 62.300 -0.842 0.000 1.108 87 V CB -0.049 31.002 31.823 -1.287 0.000 0.798 87 V HN 0.320 nan 8.190 nan 0.000 0.471 88 H N -0.658 118.054 119.070 -0.596 0.000 3.058 88 H HA 0.268 4.831 4.556 0.012 0.000 0.266 88 H C 0.849 175.926 175.328 -0.419 0.000 1.135 88 H CA 0.161 55.825 56.048 -0.639 0.000 1.174 88 H CB 0.247 29.295 29.762 -1.191 0.000 1.581 88 H HN 0.423 nan 8.280 nan 0.000 0.553 89 N N 1.559 120.116 118.700 -0.237 0.000 2.735 89 N HA -0.219 4.528 4.740 0.010 0.000 0.248 89 N C -0.301 175.135 175.510 -0.123 0.000 1.083 89 N CA 0.327 53.285 53.050 -0.153 0.000 0.703 89 N CB -0.803 37.624 38.487 -0.099 0.000 1.005 89 N HN 0.380 nan 8.380 nan 0.000 0.550 90 R N 0.643 121.052 120.500 -0.152 0.000 2.343 90 R HA 0.377 4.723 4.340 0.010 0.000 0.320 90 R C -0.854 175.310 176.300 -0.227 0.000 0.956 90 R CA -0.819 55.207 56.100 -0.124 0.000 0.836 90 R CB 0.491 30.759 30.300 -0.052 0.000 1.151 90 R HN 0.057 nan 8.270 nan 0.000 0.450 91 L N 3.846 124.942 121.223 -0.212 0.000 2.312 91 L HA 0.219 4.566 4.340 0.010 0.000 0.287 91 L C 0.596 177.321 176.870 -0.240 0.000 1.091 91 L CA 1.002 55.696 54.840 -0.244 0.000 0.846 91 L CB -0.086 41.907 42.059 -0.110 0.000 1.219 91 L HN 0.932 nan 8.230 nan 0.000 0.439 92 S N 3.096 118.612 115.700 -0.306 0.000 3.460 92 S HA -0.309 4.168 4.470 0.010 0.000 0.637 92 S C 1.200 175.619 174.600 -0.302 0.000 2.505 92 S CA 1.320 59.432 58.200 -0.147 0.000 2.686 92 S CB -0.593 62.552 63.200 -0.092 0.000 0.330 92 S HN 0.717 nan 8.310 nan 0.000 1.795 93 Y N 0.767 120.915 120.300 -0.253 0.000 2.457 93 Y HA 0.211 4.767 4.550 0.010 0.000 0.292 93 Y C 1.759 177.357 175.900 -0.503 0.000 1.125 93 Y CA 1.122 58.975 58.100 -0.410 0.000 1.254 93 Y CB -0.488 37.719 38.460 -0.422 0.000 1.012 93 Y HN 0.596 nan 8.280 nan 0.000 0.555 94 D N -0.425 119.417 120.400 -0.931 0.000 2.349 94 D HA 0.150 4.796 4.640 0.010 0.000 0.214 94 D C 1.804 177.865 176.300 -0.399 0.000 1.063 94 D CA 0.409 53.896 54.000 -0.854 0.000 0.847 94 D CB -0.085 40.036 40.800 -1.131 0.000 0.933 94 D HN 0.508 nan 8.370 nan 0.000 0.513 95 G N 1.161 109.763 108.800 -0.329 0.000 2.184 95 G HA2 -0.366 3.601 3.960 0.010 0.000 0.264 95 G HA3 -0.366 3.601 3.960 0.010 0.000 0.264 95 G C 0.599 175.401 174.900 -0.162 0.000 0.975 95 G CA 0.427 45.410 45.100 -0.195 0.000 0.642 95 G HN 0.552 nan 8.290 nan 0.000 0.536 96 N N 0.496 119.076 118.700 -0.201 0.000 2.451 96 N HA 0.200 4.947 4.740 0.010 0.000 0.271 96 N C 0.692 176.129 175.510 -0.121 0.000 1.410 96 N CA 0.089 53.062 53.050 -0.129 0.000 0.884 96 N CB -0.223 38.202 38.487 -0.103 0.000 1.332 96 N HN 0.179 nan 8.380 nan 0.000 0.498 97 N N -0.097 118.530 118.700 -0.123 0.000 2.740 97 N HA -0.177 4.570 4.740 0.010 0.000 0.248 97 N C -0.606 174.851 175.510 -0.088 0.000 1.062 97 N CA 0.902 53.933 53.050 -0.032 0.000 0.704 97 N CB -1.524 36.985 38.487 0.037 0.000 0.968 97 N HN 0.543 nan 8.380 nan 0.000 0.547 98 A N -0.120 122.534 122.820 -0.277 0.000 2.483 98 A HA 0.546 4.873 4.320 0.010 0.000 0.238 98 A C 1.036 178.590 177.584 -0.049 0.000 1.070 98 A CA 0.387 52.270 52.037 -0.258 0.000 0.770 98 A CB 0.313 18.946 19.000 -0.611 0.000 1.008 98 A HN 0.646 nan 8.150 nan 0.000 0.497 99 A N 1.950 124.835 122.820 0.109 0.000 2.520 99 A HA 0.445 4.771 4.320 0.010 0.000 0.245 99 A C 0.133 177.962 177.584 0.409 0.000 1.072 99 A CA 0.087 52.293 52.037 0.282 0.000 0.761 99 A CB -0.360 18.789 19.000 0.248 0.000 1.004 99 A HN 0.694 nan 8.150 nan 0.000 0.499 100 I N 3.189 124.029 120.570 0.451 0.000 2.315 100 I HA 0.316 4.493 4.170 0.010 0.000 0.291 100 I C 0.492 176.902 176.117 0.488 0.000 1.006 100 I CA -0.029 61.567 61.300 0.494 0.000 1.265 100 I CB 0.934 39.164 38.000 0.383 0.000 1.387 100 I HN 0.669 nan 8.210 nan 0.000 0.475 101 R N 4.307 125.068 120.500 0.435 0.000 2.599 101 R HA 0.683 5.030 4.340 0.010 0.000 0.295 101 R C -1.068 175.433 176.300 0.335 0.000 0.963 101 R CA -0.668 55.693 56.100 0.435 0.000 0.883 101 R CB 2.394 32.863 30.300 0.282 0.000 1.171 101 R HN 0.541 nan 8.270 nan 0.000 0.450 102 S N 0.498 116.449 115.700 0.418 0.000 2.536 102 S HA 0.486 4.962 4.470 0.010 0.000 0.287 102 S C -0.947 173.874 174.600 0.368 0.000 1.101 102 S CA -0.766 57.632 58.200 0.329 0.000 0.950 102 S CB 2.238 65.680 63.200 0.403 0.000 1.056 102 S HN 0.465 nan 8.310 nan 0.000 0.481 103 S N 1.568 117.394 115.700 0.209 0.000 2.500 103 S HA 0.761 5.237 4.470 0.010 0.000 0.301 103 S C -0.086 174.663 174.600 0.249 0.000 1.092 103 S CA -0.755 57.591 58.200 0.244 0.000 1.030 103 S CB 1.456 64.721 63.200 0.108 0.000 1.031 103 S HN 0.709 nan 8.310 nan 0.000 0.483 104 V N 0.002 120.073 119.914 0.262 0.000 3.204 104 V HA 0.671 4.797 4.120 0.010 0.000 0.316 104 V C -0.007 176.194 176.094 0.179 0.000 1.160 104 V CA -0.798 61.592 62.300 0.149 0.000 1.044 104 V CB 0.742 32.495 31.823 -0.116 0.000 1.136 104 V HN 0.982 nan 8.190 nan 0.000 0.455 105 H N -1.539 117.649 119.070 0.196 0.000 2.791 105 H HA -0.212 4.350 4.556 0.011 0.000 0.302 105 H C -0.488 174.989 175.328 0.248 0.000 1.198 105 H CA 1.198 57.350 56.048 0.174 0.000 1.145 105 H CB -1.746 27.958 29.762 -0.096 0.000 1.385 105 H HN 0.918 nan 8.280 nan 0.000 0.409 106 Y N 1.104 121.534 120.300 0.218 0.000 2.402 106 Y HA 0.313 4.869 4.550 0.011 0.000 0.333 106 Y C 1.199 177.167 175.900 0.113 0.000 1.076 106 Y CA 1.258 59.428 58.100 0.115 0.000 1.299 106 Y CB 0.634 39.101 38.460 0.012 0.000 1.197 106 Y HN 0.508 nan 8.280 nan 0.000 0.517 107 S N 3.413 118.844 115.700 -0.448 0.000 3.307 107 S HA -0.274 4.202 4.470 0.010 0.000 0.634 107 S C -0.953 173.687 174.600 0.066 0.000 2.711 107 S CA 0.933 58.941 58.200 -0.320 0.000 2.940 107 S CB -0.645 62.207 63.200 -0.580 0.000 0.331 107 S HN 0.879 nan 8.310 nan 0.000 1.766 108 Q N 0.113 119.955 119.800 0.070 0.000 2.321 108 Q HA 0.511 4.858 4.340 0.010 0.000 0.270 108 Q C 0.573 176.654 176.000 0.134 0.000 1.032 108 Q CA -0.062 55.781 55.803 0.067 0.000 0.784 108 Q CB 1.572 30.297 28.738 -0.022 0.000 1.264 108 Q HN 1.721 nan 8.270 nan 0.000 0.448 109 G N 1.884 110.769 108.800 0.142 0.000 2.283 109 G HA2 -0.338 3.628 3.960 0.010 0.000 0.280 109 G HA3 -0.338 3.628 3.960 0.010 0.000 0.280 109 G C -0.560 174.483 174.900 0.237 0.000 1.029 109 G CA 0.396 45.592 45.100 0.160 0.000 0.840 109 G HN 0.616 nan 8.290 nan 0.000 0.505 110 Y N 1.058 121.452 120.300 0.156 0.000 2.436 110 Y HA 0.427 4.983 4.550 0.010 0.000 0.343 110 Y C 0.791 176.796 175.900 0.176 0.000 1.008 110 Y CA -1.121 57.090 58.100 0.184 0.000 1.241 110 Y CB 0.582 39.197 38.460 0.259 0.000 1.153 110 Y HN 0.103 nan 8.280 nan 0.000 0.521 111 N N 5.615 124.209 118.700 -0.176 0.000 2.484 111 N HA 0.076 4.823 4.740 0.010 0.000 0.245 111 N C -1.220 174.068 175.510 -0.371 0.000 1.184 111 N CA 0.158 53.160 53.050 -0.082 0.000 0.884 111 N CB -0.422 38.183 38.487 0.198 0.000 1.182 111 N HN 0.722 nan 8.380 nan 0.000 0.493 112 N N -0.661 117.724 118.700 -0.525 0.000 2.525 112 N HA 0.715 5.462 4.740 0.010 0.000 0.270 112 N C -1.388 174.114 175.510 -0.013 0.000 1.321 112 N CA -0.827 52.018 53.050 -0.342 0.000 0.797 112 N CB 1.847 40.117 38.487 -0.361 0.000 1.529 112 N HN -0.041 nan 8.380 nan 0.000 0.491 113 A N 0.582 123.432 122.820 0.050 0.000 2.498 113 A HA 0.893 5.220 4.320 0.010 0.000 0.298 113 A C -1.703 175.984 177.584 0.173 0.000 1.075 113 A CA -0.550 51.504 52.037 0.029 0.000 0.714 113 A CB 0.724 19.696 19.000 -0.047 0.000 1.299 113 A HN 0.661 nan 8.150 nan 0.000 0.407 114 F N -1.907 117.950 119.950 -0.155 0.000 2.773 114 F HA 0.693 5.226 4.527 0.010 0.000 0.314 114 F C -1.303 174.474 175.800 -0.038 0.000 1.160 114 F CA -1.493 56.480 58.000 -0.046 0.000 0.920 114 F CB 1.041 39.996 39.000 -0.074 0.000 1.323 114 F HN 0.776 nan 8.300 nan 0.000 0.457 115 W N 4.560 125.883 121.300 0.039 0.000 2.349 115 W HA 0.326 4.993 4.660 0.012 0.000 0.309 115 W C -0.570 175.969 176.519 0.034 0.000 1.083 115 W CA -0.633 56.677 57.345 -0.058 0.000 1.224 115 W CB 1.765 31.209 29.460 -0.026 0.000 1.256 115 W HN 0.821 nan 8.180 nan 0.000 0.461 116 N N 4.088 122.417 118.700 -0.617 0.000 2.276 116 N HA 0.151 4.897 4.740 0.010 0.000 0.212 116 N C 1.031 176.249 175.510 -0.486 0.000 1.127 116 N CA 0.460 53.326 53.050 -0.307 0.000 0.834 116 N CB 0.337 38.740 38.487 -0.139 0.000 1.014 116 N HN 0.775 nan 8.380 nan 0.000 0.491 117 G N -1.099 107.177 108.800 -0.873 0.000 2.254 117 G HA2 -0.261 3.706 3.960 0.010 0.000 0.225 117 G HA3 -0.261 3.706 3.960 0.010 0.000 0.225 117 G C 0.723 175.338 174.900 -0.475 0.000 1.003 117 G CA 0.334 45.202 45.100 -0.387 0.000 0.622 117 G HN 0.435 nan 8.290 nan 0.000 0.507 118 S N -0.168 114.919 115.700 -1.021 0.000 2.617 118 S HA 0.388 4.865 4.470 0.010 0.000 0.278 118 S C 0.111 174.156 174.600 -0.925 0.000 1.082 118 S CA 0.810 58.622 58.200 -0.647 0.000 1.228 118 S CB 1.108 64.120 63.200 -0.314 0.000 1.130 118 S HN 1.135 nan 8.310 nan 0.000 0.621 119 E N 0.234 119.594 120.200 -1.399 0.000 2.437 119 E HA 0.537 4.893 4.350 0.010 0.000 0.280 119 E C -1.430 174.788 176.600 -0.637 0.000 1.044 119 E CA -0.948 54.990 56.400 -0.770 0.000 0.826 119 E CB 0.730 30.203 29.700 -0.379 0.000 1.358 119 E HN -0.017 nan 8.360 nan 0.000 0.459 120 M N 1.256 120.768 119.600 -0.146 0.000 2.274 120 M HA 0.484 4.971 4.480 0.010 0.000 0.344 120 M C -0.975 175.010 176.300 -0.524 0.000 1.161 120 M CA -0.843 54.327 55.300 -0.216 0.000 1.126 120 M CB 1.674 34.275 32.600 0.002 0.000 1.522 120 M HN 0.380 nan 8.290 nan 0.000 0.461 121 V N 2.951 122.277 119.914 -0.981 0.000 2.623 121 V HA 0.446 4.572 4.120 0.010 0.000 0.304 121 V C -1.603 173.879 176.094 -1.019 0.000 1.054 121 V CA -0.798 60.858 62.300 -1.073 0.000 0.882 121 V CB 1.773 32.479 31.823 -1.861 0.000 1.002 121 V HN 0.663 nan 8.190 nan 0.000 0.424 122 Y N 1.971 122.150 120.300 -0.202 0.000 2.361 122 Y HA 0.723 5.279 4.550 0.010 0.000 0.337 122 Y C 0.840 176.834 175.900 0.158 0.000 0.965 122 Y CA -0.512 57.574 58.100 -0.024 0.000 1.091 122 Y CB 2.139 40.582 38.460 -0.028 0.000 1.182 122 Y HN 0.766 nan 8.280 nan 0.000 0.450 123 G N 0.925 109.998 108.800 0.455 0.000 2.616 123 G HA2 0.110 4.077 3.960 0.010 0.000 0.268 123 G HA3 0.110 4.077 3.960 0.010 0.000 0.268 123 G C 0.051 175.149 174.900 0.330 0.000 1.213 123 G CA -0.409 45.024 45.100 0.555 0.000 0.926 123 G HN 0.667 nan 8.290 nan 0.000 0.523 124 D N -0.478 120.122 120.400 0.333 0.000 2.350 124 D HA 0.257 4.903 4.640 0.010 0.000 0.213 124 D C 1.551 177.983 176.300 0.221 0.000 1.031 124 D CA 1.210 55.367 54.000 0.261 0.000 0.861 124 D CB 0.280 41.293 40.800 0.354 0.000 0.926 124 D HN 0.909 nan 8.370 nan 0.000 0.520 125 G N 1.988 110.924 108.800 0.226 0.000 2.814 125 G HA2 -0.217 3.750 3.960 0.010 0.000 0.677 125 G HA3 -0.217 3.750 3.960 0.010 0.000 0.677 125 G C 0.034 175.052 174.900 0.196 0.000 1.429 125 G CA -0.026 45.213 45.100 0.231 0.000 0.868 125 G HN 0.184 nan 8.290 nan 0.000 0.553 126 D N -0.725 119.779 120.400 0.174 0.000 2.340 126 D HA 0.410 5.056 4.640 0.010 0.000 0.217 126 D C 1.858 178.209 176.300 0.084 0.000 1.081 126 D CA 0.998 55.066 54.000 0.113 0.000 0.842 126 D CB -0.111 40.741 40.800 0.087 0.000 0.934 126 D HN 2.161 nan 8.370 nan 0.000 0.511 127 G N -1.113 107.747 108.800 0.100 0.000 2.184 127 G HA2 -0.395 3.571 3.960 0.010 0.000 0.264 127 G HA3 -0.395 3.571 3.960 0.010 0.000 0.264 127 G C 1.025 175.937 174.900 0.020 0.000 0.975 127 G CA 1.236 46.376 45.100 0.066 0.000 0.642 127 G HN 0.811 nan 8.290 nan 0.000 0.536 128 Q N -1.974 117.827 119.800 0.000 0.000 2.606 128 Q HA 0.405 4.751 4.340 0.010 0.000 0.215 128 Q C 2.464 178.374 176.000 -0.151 0.000 0.908 128 Q CA 1.779 57.546 55.803 -0.059 0.000 0.908 128 Q CB -0.433 28.279 28.738 -0.045 0.000 1.120 128 Q HN 0.686 nan 8.270 nan 0.000 0.628 129 T N -0.193 114.274 114.554 -0.146 0.000 2.978 129 T HA 0.358 4.714 4.350 0.010 0.000 0.262 129 T C -0.557 173.844 174.700 -0.498 0.000 1.063 129 T CA 0.661 62.550 62.100 -0.351 0.000 1.140 129 T CB -0.057 68.685 68.868 -0.209 0.000 0.886 129 T HN 0.311 nan 8.240 nan 0.000 0.470 130 F N -0.072 119.852 119.950 -0.044 0.000 2.631 130 F HA 0.542 5.075 4.527 0.010 0.000 0.308 130 F C -0.458 175.360 175.800 0.030 0.000 1.097 130 F CA -2.153 55.856 58.000 0.016 0.000 0.952 130 F CB 1.451 40.493 39.000 0.070 0.000 1.307 130 F HN -0.084 nan 8.300 nan 0.000 0.450 131 I N -0.582 120.163 120.570 0.291 0.000 3.076 131 I HA 0.697 4.873 4.170 0.010 0.000 0.313 131 I C -2.698 173.523 176.117 0.173 0.000 1.053 131 I CA -2.949 58.463 61.300 0.185 0.000 1.048 131 I CB 1.448 39.524 38.000 0.126 0.000 1.264 131 I HN 0.240 nan 8.210 nan 0.000 0.498 132 P HA 0.011 nan 4.420 nan 0.000 0.258 132 P C 0.261 177.586 177.300 0.042 0.000 1.172 132 P CA 0.314 63.461 63.100 0.077 0.000 0.762 132 P CB 0.373 32.087 31.700 0.023 0.000 0.764 133 L N 3.346 124.595 121.223 0.043 0.000 2.275 133 L HA -0.156 4.190 4.340 0.010 0.000 0.215 133 L C 2.126 178.992 176.870 -0.006 0.000 1.119 133 L CA 1.759 56.611 54.840 0.019 0.000 0.790 133 L CB -0.867 41.188 42.059 -0.006 0.000 0.919 133 L HN 0.371 nan 8.230 nan 0.000 0.443 134 S N -1.232 114.346 115.700 -0.204 0.000 2.555 134 S HA -0.036 4.441 4.470 0.010 0.000 0.230 134 S C 1.966 176.503 174.600 -0.104 0.000 0.978 134 S CA 0.521 58.434 58.200 -0.477 0.000 0.934 134 S CB -0.721 61.967 63.200 -0.852 0.000 0.766 134 S HN 0.395 nan 8.310 nan 0.000 0.533 135 G N 0.924 109.714 108.800 -0.018 0.000 2.625 135 G HA2 0.362 4.328 3.960 0.010 0.000 0.214 135 G HA3 0.362 4.328 3.960 0.010 0.000 0.214 135 G C 0.470 175.440 174.900 0.118 0.000 1.132 135 G CA 0.179 45.328 45.100 0.080 0.000 0.782 135 G HN 0.714 nan 8.290 nan 0.000 0.538 136 G N -0.383 108.439 108.800 0.037 0.000 2.487 136 G HA2 0.446 4.412 3.960 0.010 0.000 0.314 136 G HA3 0.446 4.412 3.960 0.010 0.000 0.314 136 G C 0.577 175.333 174.900 -0.240 0.000 1.267 136 G CA -0.693 44.361 45.100 -0.076 0.000 0.937 136 G HN 0.095 nan 8.290 nan 0.000 0.481 137 I N 1.789 121.992 120.570 -0.611 0.000 2.493 137 I HA -0.135 4.042 4.170 0.010 0.000 0.254 137 I C 2.182 178.135 176.117 -0.274 0.000 1.160 137 I CA 1.629 62.489 61.300 -0.733 0.000 1.445 137 I CB 0.200 37.574 38.000 -1.043 0.000 1.086 137 I HN 0.610 nan 8.210 nan 0.000 0.433 138 D N 0.230 120.514 120.400 -0.193 0.000 2.178 138 D HA -0.163 4.484 4.640 0.010 0.000 0.202 138 D C 2.034 178.341 176.300 0.011 0.000 0.974 138 D CA 1.095 55.044 54.000 -0.085 0.000 0.841 138 D CB -0.849 39.900 40.800 -0.085 0.000 0.953 138 D HN 0.277 nan 8.370 nan 0.000 0.478 139 V N 0.545 120.464 119.914 0.007 0.000 2.307 139 V HA -0.195 3.931 4.120 0.010 0.000 0.245 139 V C 2.787 179.001 176.094 0.200 0.000 1.045 139 V CA 1.181 63.528 62.300 0.078 0.000 1.024 139 V CB -0.348 31.517 31.823 0.069 0.000 0.651 139 V HN 0.133 nan 8.190 nan 0.000 0.449 140 V N 0.468 120.490 119.914 0.181 0.000 2.255 140 V HA -0.288 3.839 4.120 0.010 0.000 0.247 140 V C 2.716 178.951 176.094 0.234 0.000 1.051 140 V CA 2.238 64.710 62.300 0.285 0.000 1.018 140 V CB -1.157 30.795 31.823 0.215 0.000 0.641 140 V HN 0.564 nan 8.190 nan 0.000 0.445 141 A N -0.937 121.967 122.820 0.140 0.000 1.972 141 A HA -0.284 4.042 4.320 0.010 0.000 0.219 141 A C 2.062 179.733 177.584 0.146 0.000 1.169 141 A CA 2.124 54.237 52.037 0.125 0.000 0.635 141 A CB -0.873 18.142 19.000 0.024 0.000 0.810 141 A HN 0.797 nan 8.150 nan 0.000 0.446 142 H N -0.299 118.796 119.070 0.042 0.000 2.319 142 H HA -0.128 4.435 4.556 0.011 0.000 0.299 142 H C 1.994 177.290 175.328 -0.054 0.000 1.092 142 H CA 1.878 57.919 56.048 -0.012 0.000 1.302 142 H CB 0.148 29.919 29.762 0.015 0.000 1.373 142 H HN 0.387 nan 8.280 nan 0.000 0.497 143 E N 0.386 120.756 120.200 0.283 0.000 2.047 143 E HA -0.139 4.217 4.350 0.010 0.000 0.191 143 E C 2.343 179.004 176.600 0.101 0.000 0.987 143 E CA 0.671 57.233 56.400 0.269 0.000 0.799 143 E CB -0.574 29.259 29.700 0.222 0.000 0.752 143 E HN 0.402 nan 8.360 nan 0.000 0.449 144 L N 1.261 122.531 121.223 0.079 0.000 2.201 144 L HA -0.080 4.266 4.340 0.010 0.000 0.212 144 L C 2.040 178.793 176.870 -0.194 0.000 1.105 144 L CA 1.612 56.411 54.840 -0.068 0.000 0.775 144 L CB -0.706 41.404 42.059 0.085 0.000 0.913 144 L HN 0.041 nan 8.230 nan 0.000 0.440 145 T N -1.756 112.748 114.554 -0.083 0.000 2.962 145 T HA -0.139 4.217 4.350 0.010 0.000 0.270 145 T C 1.672 176.241 174.700 -0.218 0.000 1.088 145 T CA 1.008 63.039 62.100 -0.115 0.000 1.127 145 T CB -0.366 68.516 68.868 0.023 0.000 0.883 145 T HN 0.404 nan 8.240 nan 0.000 0.493 146 H N 1.038 119.978 119.070 -0.217 0.000 2.421 146 H HA 0.143 4.705 4.556 0.011 0.000 0.298 146 H C 2.520 177.528 175.328 -0.533 0.000 1.087 146 H CA 1.156 57.052 56.048 -0.253 0.000 1.330 146 H CB -0.466 29.223 29.762 -0.122 0.000 1.388 146 H HN 0.411 nan 8.280 nan 0.000 0.526 147 A N 0.437 122.719 122.820 -0.898 0.000 1.873 147 A HA -0.101 4.225 4.320 0.010 0.000 0.215 147 A C 2.837 180.188 177.584 -0.388 0.000 1.186 147 A CA 1.494 52.754 52.037 -1.294 0.000 0.616 147 A CB -0.837 16.804 19.000 -2.264 0.000 0.823 147 A HN 0.209 nan 8.150 nan 0.000 0.442 148 V N -0.207 119.510 119.914 -0.329 0.000 2.287 148 V HA -0.260 3.866 4.120 0.010 0.000 0.248 148 V C 2.755 178.796 176.094 -0.089 0.000 1.053 148 V CA 2.577 64.755 62.300 -0.204 0.000 1.027 148 V CB -1.301 30.289 31.823 -0.388 0.000 0.646 148 V HN 0.604 nan 8.190 nan 0.000 0.447 149 T N -0.443 114.060 114.554 -0.086 0.000 2.746 149 T HA -0.180 4.176 4.350 0.010 0.000 0.267 149 T C 1.621 176.326 174.700 0.009 0.000 1.039 149 T CA 1.661 63.753 62.100 -0.013 0.000 1.142 149 T CB -0.398 68.501 68.868 0.051 0.000 0.866 149 T HN 0.496 nan 8.240 nan 0.000 0.444 150 D N 0.094 120.491 120.400 -0.004 0.000 2.218 150 D HA -0.046 4.600 4.640 0.010 0.000 0.204 150 D C 1.409 177.674 176.300 -0.058 0.000 0.976 150 D CA 0.987 54.977 54.000 -0.015 0.000 0.853 150 D CB -0.248 40.550 40.800 -0.004 0.000 0.939 150 D HN 0.475 nan 8.370 nan 0.000 0.481 151 Y N 0.336 120.623 120.300 -0.022 0.000 2.523 151 Y HA -0.013 4.543 4.550 0.011 0.000 0.279 151 Y C 2.141 178.017 175.900 -0.040 0.000 1.139 151 Y CA 0.807 58.906 58.100 -0.001 0.000 1.296 151 Y CB 0.257 38.730 38.460 0.021 0.000 1.045 151 Y HN 0.032 nan 8.280 nan 0.000 0.538 152 T N -4.291 110.297 114.554 0.056 0.000 3.166 152 T HA 0.315 4.671 4.350 0.010 0.000 0.182 152 T C 2.168 176.849 174.700 -0.031 0.000 0.810 152 T CA 0.351 62.439 62.100 -0.020 0.000 1.441 152 T CB -0.847 67.963 68.868 -0.097 0.000 2.201 152 T HN -0.067 nan 8.240 nan 0.000 0.414 153 A N 1.129 123.928 122.820 -0.036 0.000 1.940 153 A HA 0.345 4.671 4.320 0.010 0.000 0.219 153 A C 2.272 179.859 177.584 0.006 0.000 1.176 153 A CA 2.125 54.154 52.037 -0.013 0.000 0.631 153 A CB -1.752 17.252 19.000 0.007 0.000 0.814 153 A HN 2.037 nan 8.150 nan 0.000 0.446 154 G N -1.752 107.056 108.800 0.014 0.000 2.143 154 G HA2 -0.222 3.744 3.960 0.010 0.000 0.248 154 G HA3 -0.222 3.744 3.960 0.010 0.000 0.248 154 G C 0.106 175.035 174.900 0.048 0.000 0.991 154 G CA 0.159 45.269 45.100 0.016 0.000 0.689 154 G HN 0.578 nan 8.290 nan 0.000 0.522 155 L N 0.445 121.713 121.223 0.075 0.000 2.771 155 L HA 0.047 4.393 4.340 0.010 0.000 0.278 155 L C 1.495 178.442 176.870 0.129 0.000 1.175 155 L CA 0.085 54.988 54.840 0.106 0.000 0.973 155 L CB 0.095 42.237 42.059 0.139 0.000 1.286 155 L HN 0.227 nan 8.230 nan 0.000 0.481 156 I N 3.745 124.378 120.570 0.105 0.000 2.815 156 I HA -0.204 3.972 4.170 0.010 0.000 0.291 156 I C 0.352 176.572 176.117 0.172 0.000 1.209 156 I CA 0.393 61.763 61.300 0.116 0.000 1.431 156 I CB 0.062 38.107 38.000 0.075 0.000 1.351 156 I HN 0.398 nan 8.210 nan 0.000 0.585 157 Y N 6.167 126.486 120.300 0.030 0.000 2.830 157 Y HA 0.300 4.856 4.550 0.010 0.000 0.371 157 Y C 0.137 176.055 175.900 0.030 0.000 1.246 157 Y CA 0.030 58.146 58.100 0.027 0.000 1.890 157 Y CB -0.328 38.135 38.460 0.006 0.000 1.995 157 Y HN 0.554 nan 8.280 nan 0.000 0.430 158 Q N 1.698 121.471 119.800 -0.045 0.000 2.479 158 Q HA 0.325 4.671 4.340 0.010 0.000 0.276 158 Q C -0.332 175.640 176.000 -0.047 0.000 0.989 158 Q CA -0.584 55.181 55.803 -0.064 0.000 0.864 158 Q CB 0.913 29.652 28.738 0.003 0.000 1.444 158 Q HN 0.424 nan 8.270 nan 0.000 0.388 159 N N 0.920 119.591 118.700 -0.048 0.000 1.202 159 N HA -0.294 4.453 4.740 0.010 0.000 0.108 159 N C 0.287 175.770 175.510 -0.045 0.000 0.816 159 N CA 1.583 54.604 53.050 -0.047 0.000 0.848 159 N CB -0.718 37.740 38.487 -0.048 0.000 0.972 159 N HN 0.845 nan 8.380 nan 0.000 0.645 160 E N 0.331 120.476 120.200 -0.091 0.000 2.106 160 E HA -0.119 4.237 4.350 0.010 0.000 0.192 160 E C 1.904 178.587 176.600 0.139 0.000 0.984 160 E CA 1.658 57.988 56.400 -0.117 0.000 0.806 160 E CB -0.164 29.322 29.700 -0.357 0.000 0.750 160 E HN 0.617 nan 8.360 nan 0.000 0.458 161 S N 0.165 115.920 115.700 0.091 0.000 2.402 161 S HA -0.087 4.389 4.470 0.010 0.000 0.229 161 S C 2.156 176.837 174.600 0.136 0.000 1.021 161 S CA 0.981 59.262 58.200 0.135 0.000 0.974 161 S CB -0.494 62.762 63.200 0.093 0.000 0.800 161 S HN 0.297 nan 8.310 nan 0.000 0.484 162 G N 1.380 110.215 108.800 0.059 0.000 2.408 162 G HA2 0.129 4.095 3.960 0.010 0.000 0.217 162 G HA3 0.129 4.095 3.960 0.010 0.000 0.217 162 G C 1.646 176.529 174.900 -0.027 0.000 1.150 162 G CA 0.652 45.717 45.100 -0.058 0.000 0.776 162 G HN 0.765 nan 8.290 nan 0.000 0.542 163 A N 0.634 123.516 122.820 0.103 0.000 1.930 163 A HA 0.106 4.432 4.320 0.010 0.000 0.217 163 A C 2.361 180.094 177.584 0.249 0.000 1.175 163 A CA 1.099 53.267 52.037 0.217 0.000 0.627 163 A CB -0.282 18.997 19.000 0.465 0.000 0.815 163 A HN 0.379 nan 8.150 nan 0.000 0.443 164 I N -0.046 120.707 120.570 0.305 0.000 2.252 164 I HA -0.231 3.946 4.170 0.010 0.000 0.245 164 I C 2.498 178.737 176.117 0.203 0.000 1.102 164 I CA 1.245 62.683 61.300 0.230 0.000 1.385 164 I CB -0.449 37.698 38.000 0.245 0.000 1.064 164 I HN 0.401 nan 8.210 nan 0.000 0.414 165 N N 1.201 120.029 118.700 0.213 0.000 2.036 165 N HA -0.256 4.490 4.740 0.010 0.000 0.195 165 N C 1.774 177.441 175.510 0.262 0.000 1.037 165 N CA 1.808 55.014 53.050 0.260 0.000 0.855 165 N CB -0.111 38.587 38.487 0.350 0.000 1.033 165 N HN 0.248 nan 8.380 nan 0.000 0.423 166 E N 0.554 120.903 120.200 0.249 0.000 2.077 166 E HA -0.081 4.275 4.350 0.010 0.000 0.193 166 E C 1.899 178.573 176.600 0.123 0.000 0.989 166 E CA 1.055 57.588 56.400 0.222 0.000 0.800 166 E CB -0.535 29.238 29.700 0.123 0.000 0.746 166 E HN 0.496 nan 8.360 nan 0.000 0.452 167 A N 1.482 124.376 122.820 0.124 0.000 1.902 167 A HA -0.166 4.160 4.320 0.010 0.000 0.217 167 A C 2.201 179.824 177.584 0.064 0.000 1.181 167 A CA 1.101 53.192 52.037 0.090 0.000 0.623 167 A CB -0.480 18.567 19.000 0.078 0.000 0.818 167 A HN 0.152 nan 8.150 nan 0.000 0.443 168 I N 0.146 120.792 120.570 0.127 0.000 2.163 168 I HA -0.198 3.978 4.170 0.010 0.000 0.243 168 I C 2.584 178.782 176.117 0.135 0.000 1.085 168 I CA 1.820 63.243 61.300 0.204 0.000 1.347 168 I CB -1.513 36.661 38.000 0.290 0.000 1.044 168 I HN 0.231 nan 8.210 nan 0.000 0.408 169 S N 0.415 116.050 115.700 -0.108 0.000 2.382 169 S HA -0.161 4.315 4.470 0.010 0.000 0.228 169 S C 1.564 176.038 174.600 -0.210 0.000 1.027 169 S CA 1.213 59.165 58.200 -0.414 0.000 0.991 169 S CB -0.144 62.208 63.200 -1.413 0.000 0.823 169 S HN 0.428 nan 8.310 nan 0.000 0.469 170 D N 1.063 121.440 120.400 -0.039 0.000 2.149 170 D HA 0.063 4.709 4.640 0.010 0.000 0.201 170 D C 1.801 178.105 176.300 0.007 0.000 0.972 170 D CA 0.615 54.695 54.000 0.132 0.000 0.835 170 D CB -0.216 40.685 40.800 0.168 0.000 0.966 170 D HN 0.348 nan 8.370 nan 0.000 0.476 171 I N -0.073 120.446 120.570 -0.085 0.000 2.163 171 I HA -0.248 3.929 4.170 0.010 0.000 0.240 171 I C 1.912 177.818 176.117 -0.352 0.000 1.081 171 I CA 0.887 62.026 61.300 -0.269 0.000 1.353 171 I CB -0.133 37.570 38.000 -0.495 0.000 1.054 171 I HN -0.113 nan 8.210 nan 0.000 0.407 172 F N 0.671 120.594 119.950 -0.046 0.000 2.325 172 F HA 0.000 4.532 4.527 0.008 0.000 0.299 172 F C 2.440 178.120 175.800 -0.200 0.000 1.090 172 F CA 1.068 59.005 58.000 -0.106 0.000 1.392 172 F CB -1.153 37.868 39.000 0.035 0.000 1.053 172 F HN -0.001 nan 8.300 nan 0.000 0.521 173 G N -0.890 107.927 108.800 0.028 0.000 2.422 173 G HA2 -0.209 3.758 3.960 0.010 0.000 0.218 173 G HA3 -0.209 3.758 3.960 0.010 0.000 0.218 173 G C 1.768 176.604 174.900 -0.107 0.000 1.146 173 G CA 1.496 46.589 45.100 -0.013 0.000 0.769 173 G HN 0.279 nan 8.290 nan 0.000 0.547 174 T N 1.290 115.769 114.554 -0.126 0.000 2.812 174 T HA 0.025 4.381 4.350 0.010 0.000 0.264 174 T C 2.429 177.031 174.700 -0.162 0.000 1.042 174 T CA 0.672 62.661 62.100 -0.185 0.000 1.140 174 T CB -0.181 68.537 68.868 -0.250 0.000 0.870 174 T HN 0.139 nan 8.240 nan 0.000 0.445 175 L N 0.896 121.981 121.223 -0.229 0.000 2.083 175 L HA -0.080 4.267 4.340 0.010 0.000 0.209 175 L C 2.596 179.292 176.870 -0.291 0.000 1.083 175 L CA 0.860 55.579 54.840 -0.202 0.000 0.752 175 L CB -0.733 41.230 42.059 -0.159 0.000 0.899 175 L HN 0.166 nan 8.230 nan 0.000 0.433 176 V N -0.163 119.456 119.914 -0.492 0.000 2.427 176 V HA -0.273 3.853 4.120 0.010 0.000 0.248 176 V C 2.456 178.486 176.094 -0.106 0.000 1.051 176 V CA 1.811 63.857 62.300 -0.423 0.000 1.048 176 V CB -0.432 31.153 31.823 -0.396 0.000 0.666 176 V HN 0.485 nan 8.190 nan 0.000 0.456 177 E N -0.164 119.944 120.200 -0.153 0.000 2.058 177 E HA -0.253 4.104 4.350 0.010 0.000 0.194 177 E C 2.056 178.551 176.600 -0.175 0.000 0.997 177 E CA 1.755 58.038 56.400 -0.194 0.000 0.801 177 E CB -0.187 29.343 29.700 -0.283 0.000 0.746 177 E HN 0.583 nan 8.360 nan 0.000 0.450 178 F N -0.566 119.279 119.950 -0.175 0.000 2.234 178 F HA -0.141 4.393 4.527 0.013 0.000 0.299 178 F C 2.173 177.957 175.800 -0.027 0.000 1.087 178 F CA 1.249 59.174 58.000 -0.126 0.000 1.340 178 F CB -0.418 38.480 39.000 -0.169 0.000 1.031 178 F HN 0.188 nan 8.300 nan 0.000 0.500 179 Y N 0.530 120.872 120.300 0.071 0.000 2.181 179 Y HA -0.198 4.356 4.550 0.008 0.000 0.288 179 Y C 2.277 178.207 175.900 0.050 0.000 1.146 179 Y CA 1.315 59.464 58.100 0.081 0.000 1.164 179 Y CB -0.617 37.913 38.460 0.117 0.000 0.982 179 Y HN -0.028 nan 8.280 nan 0.000 0.515 180 A N 0.140 122.957 122.820 -0.005 0.000 1.968 180 A HA -0.104 4.222 4.320 0.010 0.000 0.217 180 A C 1.232 178.761 177.584 -0.091 0.000 1.169 180 A CA 1.107 53.102 52.037 -0.070 0.000 0.638 180 A CB -0.540 18.488 19.000 0.047 0.000 0.812 180 A HN 0.649 nan 8.150 nan 0.000 0.446 181 N N -2.822 115.826 118.700 -0.086 0.000 2.783 181 N HA -0.163 4.583 4.740 0.010 0.000 0.247 181 N C -0.194 175.263 175.510 -0.089 0.000 1.089 181 N CA 1.460 54.459 53.050 -0.085 0.000 0.690 181 N CB -1.973 36.479 38.487 -0.059 0.000 0.991 181 N HN 0.790 nan 8.380 nan 0.000 0.552 182 K N 1.201 121.536 120.400 -0.108 0.000 2.419 182 K HA 0.542 4.868 4.320 0.010 0.000 0.244 182 K C 0.684 177.209 176.600 -0.125 0.000 1.045 182 K CA 0.022 56.259 56.287 -0.083 0.000 1.004 182 K CB -0.148 32.328 32.500 -0.040 0.000 1.376 182 K HN 0.382 nan 8.250 nan 0.000 0.460 183 N N 1.740 120.368 118.700 -0.121 0.000 2.714 183 N HA -0.104 4.642 4.740 0.010 0.000 0.253 183 N C -2.241 173.118 175.510 -0.251 0.000 1.024 183 N CA 0.959 53.926 53.050 -0.139 0.000 0.726 183 N CB -1.119 37.314 38.487 -0.089 0.000 0.908 183 N HN 0.695 nan 8.380 nan 0.000 0.542 184 P HA 0.191 nan 4.420 nan 0.000 0.272 184 P C -0.094 176.761 177.300 -0.742 0.000 1.223 184 P CA 0.355 62.952 63.100 -0.838 0.000 0.784 184 P CB 0.740 31.471 31.700 -1.616 0.000 0.923 185 D N -0.986 119.007 120.400 -0.679 0.000 2.626 185 D HA 0.295 4.942 4.640 0.010 0.000 0.278 185 D C -1.035 175.166 176.300 -0.165 0.000 1.211 185 D CA -0.689 53.174 54.000 -0.228 0.000 0.903 185 D CB 0.020 40.776 40.800 -0.073 0.000 1.408 185 D HN 0.230 nan 8.370 nan 0.000 0.454 186 W N 0.165 121.542 121.300 0.129 0.000 3.194 186 W HA 0.280 4.944 4.660 0.007 0.000 0.408 186 W C -0.196 176.342 176.519 0.033 0.000 1.072 186 W CA -0.350 57.080 57.345 0.141 0.000 1.953 186 W CB 0.459 30.018 29.460 0.166 0.000 1.091 186 W HN 0.111 nan 8.180 nan 0.000 0.699 187 E N 0.624 120.904 120.200 0.133 0.000 2.232 187 E HA 0.388 4.744 4.350 0.010 0.000 0.265 187 E C -0.172 176.440 176.600 0.021 0.000 1.001 187 E CA -0.834 55.616 56.400 0.084 0.000 0.870 187 E CB 1.960 31.707 29.700 0.078 0.000 1.175 187 E HN -0.193 nan 8.360 nan 0.000 0.407 188 I N 0.579 121.148 120.570 -0.002 0.000 2.389 188 I HA 0.302 4.478 4.170 0.010 0.000 0.288 188 I C 1.114 177.188 176.117 -0.071 0.000 0.999 188 I CA -0.192 61.090 61.300 -0.030 0.000 1.129 188 I CB 0.512 38.508 38.000 -0.008 0.000 1.288 188 I HN 0.798 nan 8.210 nan 0.000 0.444 189 G N 5.347 114.126 108.800 -0.035 0.000 2.157 189 G HA2 -0.248 3.718 3.960 0.010 0.000 0.248 189 G HA3 -0.248 3.718 3.960 0.010 0.000 0.248 189 G C 0.949 175.889 174.900 0.068 0.000 0.979 189 G CA 0.440 45.553 45.100 0.022 0.000 0.650 189 G HN 0.725 nan 8.290 nan 0.000 0.529 190 E N 0.788 121.001 120.200 0.022 0.000 2.209 190 E HA -0.146 4.210 4.350 0.010 0.000 0.196 190 E C 1.240 177.888 176.600 0.080 0.000 0.993 190 E CA 1.549 57.984 56.400 0.058 0.000 0.819 190 E CB -0.308 29.409 29.700 0.027 0.000 0.745 190 E HN 0.423 nan 8.360 nan 0.000 0.477 191 D N 0.915 121.349 120.400 0.057 0.000 2.277 191 D HA -0.057 4.590 4.640 0.010 0.000 0.208 191 D C 1.817 178.177 176.300 0.100 0.000 0.962 191 D CA 1.495 55.528 54.000 0.055 0.000 0.865 191 D CB 0.533 41.344 40.800 0.019 0.000 0.939 191 D HN 0.343 nan 8.370 nan 0.000 0.510 192 V N -2.817 117.201 119.914 0.174 0.000 3.432 192 V HA 0.251 4.377 4.120 0.010 0.000 0.298 192 V C 0.041 176.357 176.094 0.370 0.000 1.464 192 V CA -0.729 61.718 62.300 0.245 0.000 1.046 192 V CB -0.760 31.214 31.823 0.251 0.000 0.887 192 V HN -0.129 nan 8.190 nan 0.000 0.441 193 Y N 3.519 123.878 120.300 0.098 0.000 2.313 193 Y HA 0.474 5.030 4.550 0.011 0.000 0.332 193 Y C 1.211 177.014 175.900 -0.162 0.000 1.071 193 Y CA 0.195 58.202 58.100 -0.156 0.000 1.169 193 Y CB 0.820 39.163 38.460 -0.195 0.000 1.192 193 Y HN 0.594 nan 8.280 nan 0.000 0.487 194 T N 5.369 119.446 114.554 -0.795 0.000 2.835 194 T HA -0.133 4.224 4.350 0.010 0.000 0.469 194 T C -1.920 172.626 174.700 -0.258 0.000 0.780 194 T CA 0.070 61.812 62.100 -0.598 0.000 2.422 194 T CB -1.010 67.419 68.868 -0.732 0.000 1.640 194 T HN 0.659 nan 8.240 nan 0.000 0.525 195 P HA -0.052 nan 4.420 nan 0.000 0.219 195 P C 1.782 179.044 177.300 -0.062 0.000 1.146 195 P CA 1.555 64.616 63.100 -0.066 0.000 0.808 195 P CB -0.480 31.203 31.700 -0.029 0.000 0.779 196 G N -0.908 107.840 108.800 -0.088 0.000 2.650 196 G HA2 0.078 4.045 3.960 0.010 0.000 0.214 196 G HA3 0.078 4.045 3.960 0.010 0.000 0.214 196 G C 0.621 175.484 174.900 -0.062 0.000 1.136 196 G CA 0.068 45.129 45.100 -0.066 0.000 0.789 196 G HN 0.263 nan 8.290 nan 0.000 0.536 197 I N 0.892 121.413 120.570 -0.082 0.000 2.418 197 I HA 0.527 4.703 4.170 0.010 0.000 0.287 197 I C 0.438 176.541 176.117 -0.023 0.000 1.008 197 I CA -0.543 60.727 61.300 -0.051 0.000 1.104 197 I CB 1.944 39.907 38.000 -0.062 0.000 1.264 197 I HN 0.009 nan 8.210 nan 0.000 0.438 198 S N 3.554 119.253 115.700 -0.002 0.000 2.632 198 S HA 0.654 5.130 4.470 0.010 0.000 0.271 198 S C 1.177 175.797 174.600 0.034 0.000 1.260 198 S CA 0.089 58.297 58.200 0.014 0.000 1.010 198 S CB 0.825 64.031 63.200 0.011 0.000 0.965 198 S HN 1.180 nan 8.310 nan 0.000 0.534 199 G N 0.944 109.772 108.800 0.047 0.000 2.199 199 G HA2 -0.192 3.775 3.960 0.010 0.000 0.254 199 G HA3 -0.192 3.775 3.960 0.010 0.000 0.254 199 G C -0.005 174.963 174.900 0.113 0.000 0.982 199 G CA 0.724 45.862 45.100 0.065 0.000 0.632 199 G HN 1.183 nan 8.290 nan 0.000 0.529 200 D N 0.203 120.687 120.400 0.140 0.000 2.564 200 D HA 0.807 5.453 4.640 0.010 0.000 0.273 200 D C 0.447 176.859 176.300 0.187 0.000 1.192 200 D CA 0.114 54.258 54.000 0.240 0.000 1.080 200 D CB 1.162 42.120 40.800 0.263 0.000 1.160 200 D HN 1.165 nan 8.370 nan 0.000 0.607 201 S N -2.068 113.644 115.700 0.021 0.000 2.615 201 S HA 0.251 4.727 4.470 0.010 0.000 0.268 201 S C 0.158 174.131 174.600 -1.045 0.000 1.146 201 S CA -0.706 57.329 58.200 -0.275 0.000 0.818 201 S CB 0.803 63.938 63.200 -0.107 0.000 1.111 201 S HN 0.369 nan 8.310 nan 0.000 0.465 202 L N 0.927 121.542 121.223 -1.013 0.000 2.044 202 L HA 0.443 4.789 4.340 0.010 0.000 0.205 202 L C 0.872 177.309 176.870 -0.722 0.000 1.075 202 L CA 1.624 55.802 54.840 -1.104 0.000 0.747 202 L CB -0.575 41.100 42.059 -0.640 0.000 0.903 202 L HN 0.769 nan 8.230 nan 0.000 0.435 203 R N -1.825 118.435 120.500 -0.400 0.000 2.836 203 R HA 0.515 4.861 4.340 0.010 0.000 0.269 203 R C -1.178 175.171 176.300 0.083 0.000 1.010 203 R CA -0.548 55.498 56.100 -0.090 0.000 0.930 203 R CB 1.825 32.133 30.300 0.013 0.000 1.218 203 R HN 0.014 nan 8.270 nan 0.000 0.473 204 S N 0.819 116.653 115.700 0.223 0.000 2.532 204 S HA 0.331 4.807 4.470 0.010 0.000 0.299 204 S C 0.520 175.163 174.600 0.071 0.000 1.105 204 S CA -0.636 57.660 58.200 0.160 0.000 1.018 204 S CB 1.256 64.540 63.200 0.140 0.000 1.021 204 S HN 0.650 nan 8.310 nan 0.000 0.483 205 M N 2.930 122.571 119.600 0.069 0.000 2.435 205 M HA 0.025 4.511 4.480 0.010 0.000 0.265 205 M C 2.177 178.340 176.300 -0.228 0.000 1.104 205 M CA 0.728 56.047 55.300 0.030 0.000 1.140 205 M CB -0.278 32.453 32.600 0.218 0.000 1.372 205 M HN 0.781 nan 8.290 nan 0.000 0.456 206 S N -0.524 114.930 115.700 -0.410 0.000 2.406 206 S HA -0.080 4.396 4.470 0.010 0.000 0.228 206 S C 0.689 174.916 174.600 -0.623 0.000 1.020 206 S CA 1.017 58.566 58.200 -1.084 0.000 0.965 206 S CB -0.039 62.600 63.200 -0.934 0.000 0.798 206 S HN 0.408 nan 8.310 nan 0.000 0.488 207 D N 0.913 121.124 120.400 -0.315 0.000 2.586 207 D HA 0.414 5.061 4.640 0.010 0.000 0.254 207 D C -2.484 173.749 176.300 -0.112 0.000 1.248 207 D CA -2.065 51.812 54.000 -0.204 0.000 0.843 207 D CB 1.262 41.948 40.800 -0.189 0.000 1.332 207 D HN -0.083 nan 8.370 nan 0.000 0.523 208 P HA -0.171 nan 4.420 nan 0.000 0.217 208 P C 1.283 178.599 177.300 0.026 0.000 1.151 208 P CA 1.621 64.738 63.100 0.028 0.000 0.849 208 P CB 0.297 32.026 31.700 0.048 0.000 0.787 209 A N -0.041 122.779 122.820 -0.000 0.000 1.978 209 A HA -0.263 4.063 4.320 0.010 0.000 0.220 209 A C 2.242 179.774 177.584 -0.086 0.000 1.170 209 A CA 1.928 53.964 52.037 -0.002 0.000 0.636 209 A CB -1.272 17.738 19.000 0.015 0.000 0.810 209 A HN 0.175 nan 8.150 nan 0.000 0.448 210 K N -1.690 118.587 120.400 -0.205 0.000 2.173 210 K HA -0.202 4.124 4.320 0.010 0.000 0.207 210 K C 0.170 176.418 176.600 -0.587 0.000 1.046 210 K CA 1.783 57.798 56.287 -0.454 0.000 0.929 210 K CB -0.241 31.877 32.500 -0.638 0.000 0.720 210 K HN 0.588 nan 8.250 nan 0.000 0.453 211 Y N -0.844 119.454 120.300 -0.005 0.000 2.716 211 Y HA 0.310 4.865 4.550 0.010 0.000 0.260 211 Y C 0.792 176.693 175.900 0.001 0.000 1.141 211 Y CA -0.221 57.876 58.100 -0.006 0.000 1.168 211 Y CB 1.154 39.597 38.460 -0.028 0.000 1.189 211 Y HN 0.228 nan 8.280 nan 0.000 0.549 212 G N -0.041 108.812 108.800 0.088 0.000 2.136 212 G HA2 -0.234 3.732 3.960 0.010 0.000 0.242 212 G HA3 -0.234 3.732 3.960 0.010 0.000 0.242 212 G C -0.432 174.513 174.900 0.075 0.000 0.989 212 G CA -0.040 45.102 45.100 0.070 0.000 0.682 212 G HN 0.278 nan 8.290 nan 0.000 0.522 213 D N 1.360 121.816 120.400 0.093 0.000 2.175 213 D HA 0.456 5.103 4.640 0.010 0.000 0.248 213 D C -2.019 174.350 176.300 0.115 0.000 1.047 213 D CA -1.256 52.805 54.000 0.102 0.000 0.883 213 D CB 1.824 42.693 40.800 0.115 0.000 1.180 213 D HN 0.154 nan 8.370 nan 0.000 0.438 214 P HA 0.062 nan 4.420 nan 0.000 0.269 214 P C -0.196 177.222 177.300 0.198 0.000 1.209 214 P CA -0.144 63.060 63.100 0.174 0.000 0.776 214 P CB 0.831 32.640 31.700 0.181 0.000 0.876 215 D N -0.609 119.955 120.400 0.274 0.000 2.535 215 D HA 0.113 4.759 4.640 0.010 0.000 0.229 215 D C 0.032 176.660 176.300 0.546 0.000 1.238 215 D CA -0.002 54.203 54.000 0.341 0.000 0.824 215 D CB -0.284 40.725 40.800 0.349 0.000 1.045 215 D HN 0.406 nan 8.370 nan 0.000 0.500 216 H N -0.686 118.556 119.070 0.286 0.000 3.085 216 H HA 0.058 4.621 4.556 0.010 0.000 0.356 216 H C -0.879 174.569 175.328 0.200 0.000 1.178 216 H CA -0.566 55.598 56.048 0.193 0.000 1.214 216 H CB 1.335 31.050 29.762 -0.079 0.000 1.881 216 H HN -0.151 nan 8.280 nan 0.000 0.538 217 Y N 3.124 123.299 120.300 -0.209 0.000 2.333 217 Y HA -0.225 4.332 4.550 0.011 0.000 0.290 217 Y C 2.394 178.374 175.900 0.133 0.000 1.144 217 Y CA 2.306 60.429 58.100 0.038 0.000 1.228 217 Y CB 0.142 38.603 38.460 0.001 0.000 0.985 217 Y HN 0.565 nan 8.280 nan 0.000 0.542 218 S N -0.911 114.994 115.700 0.341 0.000 2.474 218 S HA -0.107 4.369 4.470 0.010 0.000 0.235 218 S C 1.441 176.070 174.600 0.049 0.000 0.997 218 S CA 0.863 59.161 58.200 0.164 0.000 0.949 218 S CB -0.332 62.972 63.200 0.174 0.000 0.766 218 S HN 0.476 nan 8.310 nan 0.000 0.517 219 K N 1.551 122.008 120.400 0.096 0.000 2.397 219 K HA 0.155 4.481 4.320 0.010 0.000 0.202 219 K C 0.495 177.128 176.600 0.056 0.000 1.022 219 K CA -0.350 55.980 56.287 0.072 0.000 1.141 219 K CB 0.290 32.865 32.500 0.125 0.000 0.857 219 K HN 0.555 nan 8.250 nan 0.000 0.514 220 R N 0.358 120.838 120.500 -0.035 0.000 2.641 220 R HA 0.030 4.376 4.340 0.010 0.000 0.269 220 R C -0.642 175.668 176.300 0.018 0.000 1.074 220 R CA -0.382 55.704 56.100 -0.024 0.000 1.133 220 R CB 0.194 30.358 30.300 -0.225 0.000 1.029 220 R HN -0.080 nan 8.270 nan 0.000 0.488 221 Y N 1.852 122.127 120.300 -0.041 0.000 2.335 221 Y HA 0.105 4.661 4.550 0.010 0.000 0.331 221 Y C 0.443 176.308 175.900 -0.058 0.000 1.094 221 Y CA 0.401 58.482 58.100 -0.031 0.000 1.253 221 Y CB 1.266 39.729 38.460 0.005 0.000 1.203 221 Y HN 0.838 nan 8.280 nan 0.000 0.508 222 T N 1.379 115.536 114.554 -0.662 0.000 3.111 222 T HA 0.381 4.737 4.350 0.010 0.000 0.284 222 T C 0.806 175.113 174.700 -0.654 0.000 0.983 222 T CA 0.073 61.866 62.100 -0.512 0.000 0.900 222 T CB -0.314 68.377 68.868 -0.295 0.000 1.132 222 T HN 0.752 nan 8.240 nan 0.000 0.531 223 G N 1.769 109.773 108.800 -1.327 0.000 2.486 223 G HA2 0.375 4.342 3.960 0.010 0.000 0.272 223 G HA3 0.375 4.342 3.960 0.010 0.000 0.272 223 G C 0.994 175.718 174.900 -0.293 0.000 1.426 223 G CA 0.428 45.104 45.100 -0.706 0.000 1.058 223 G HN 0.414 nan 8.290 nan 0.000 0.531 224 T N -2.858 111.708 114.554 0.020 0.000 3.010 224 T HA 0.230 4.586 4.350 0.010 0.000 0.257 224 T C 0.833 175.647 174.700 0.189 0.000 1.020 224 T CA -0.011 62.142 62.100 0.089 0.000 0.938 224 T CB 0.018 68.912 68.868 0.044 0.000 1.049 224 T HN 0.455 nan 8.240 nan 0.000 0.522 225 Q N 1.709 121.695 119.800 0.310 0.000 2.432 225 Q HA 0.263 4.610 4.340 0.010 0.000 0.264 225 Q C 0.005 176.098 176.000 0.155 0.000 1.035 225 Q CA 0.414 56.329 55.803 0.187 0.000 0.908 225 Q CB 0.175 28.979 28.738 0.109 0.000 1.280 225 Q HN 0.350 nan 8.270 nan 0.000 0.455 226 D N 1.556 122.017 120.400 0.101 0.000 2.723 226 D HA -0.228 4.418 4.640 0.010 0.000 0.236 226 D C -0.964 175.386 176.300 0.084 0.000 1.138 226 D CA 0.878 54.945 54.000 0.111 0.000 0.676 226 D CB -1.348 39.509 40.800 0.095 0.000 1.069 226 D HN 0.790 nan 8.370 nan 0.000 0.430 227 N N -1.120 117.626 118.700 0.076 0.000 2.740 227 N HA -0.174 4.573 4.740 0.010 0.000 0.248 227 N C 0.937 176.461 175.510 0.024 0.000 1.062 227 N CA 1.761 54.829 53.050 0.029 0.000 0.704 227 N CB -1.502 36.959 38.487 -0.043 0.000 0.968 227 N HN 1.204 nan 8.380 nan 0.000 0.547 228 G N -1.328 107.534 108.800 0.104 0.000 2.160 228 G HA2 0.009 3.975 3.960 0.010 0.000 0.244 228 G HA3 0.009 3.975 3.960 0.010 0.000 0.244 228 G C 0.776 175.793 174.900 0.194 0.000 1.022 228 G CA 0.824 45.991 45.100 0.112 0.000 0.741 228 G HN 1.607 nan 8.290 nan 0.000 0.508 229 G N -2.229 106.710 108.800 0.231 0.000 2.248 229 G HA2 0.013 3.980 3.960 0.010 0.000 0.252 229 G HA3 0.013 3.980 3.960 0.010 0.000 0.252 229 G C 1.507 176.450 174.900 0.072 0.000 1.085 229 G CA 1.256 46.468 45.100 0.187 0.000 0.845 229 G HN 2.107 nan 8.290 nan 0.000 0.494 230 V N -3.488 116.392 119.914 -0.057 0.000 2.515 230 V HA -0.041 4.085 4.120 0.010 0.000 0.250 230 V C 1.954 177.939 176.094 -0.182 0.000 1.058 230 V CA 2.429 64.605 62.300 -0.207 0.000 1.064 230 V CB -0.650 30.820 31.823 -0.588 0.000 0.675 230 V HN 0.516 nan 8.190 nan 0.000 0.461 231 H N -0.669 118.431 119.070 0.051 0.000 2.539 231 H HA 0.434 4.996 4.556 0.010 0.000 0.267 231 H C 1.669 177.038 175.328 0.070 0.000 0.982 231 H CA 0.874 56.975 56.048 0.089 0.000 1.146 231 H CB 0.183 29.994 29.762 0.081 0.000 1.382 231 H HN 0.436 nan 8.280 nan 0.000 0.577 232 I N -0.508 120.146 120.570 0.139 0.000 3.196 232 I HA -0.070 4.106 4.170 0.010 0.000 0.248 232 I C 1.352 177.560 176.117 0.151 0.000 1.105 232 I CA 0.118 61.480 61.300 0.103 0.000 1.482 232 I CB 0.068 38.069 38.000 0.001 0.000 1.400 232 I HN 0.093 nan 8.210 nan 0.000 0.464 233 N N 1.381 120.196 118.700 0.190 0.000 2.520 233 N HA -0.103 4.643 4.740 0.010 0.000 0.185 233 N C 1.851 177.552 175.510 0.317 0.000 1.068 233 N CA 1.354 54.576 53.050 0.287 0.000 0.911 233 N CB -0.278 38.399 38.487 0.317 0.000 0.961 233 N HN 0.372 nan 8.380 nan 0.000 0.446 234 S N -0.588 115.242 115.700 0.216 0.000 2.442 234 S HA -0.054 4.422 4.470 0.010 0.000 0.236 234 S C 2.125 176.791 174.600 0.110 0.000 1.007 234 S CA 0.936 59.231 58.200 0.158 0.000 0.965 234 S CB -0.826 62.459 63.200 0.141 0.000 0.773 234 S HN 0.329 nan 8.310 nan 0.000 0.504 235 G N 2.124 111.002 108.800 0.129 0.000 2.450 235 G HA2 -0.136 3.830 3.960 0.010 0.000 0.220 235 G HA3 -0.136 3.830 3.960 0.010 0.000 0.220 235 G C 1.305 176.245 174.900 0.068 0.000 1.130 235 G CA 1.031 46.190 45.100 0.097 0.000 0.760 235 G HN 0.600 nan 8.290 nan 0.000 0.557 236 I N 0.562 121.193 120.570 0.102 0.000 2.252 236 I HA -0.104 4.072 4.170 0.010 0.000 0.245 236 I C 2.349 178.408 176.117 -0.097 0.000 1.102 236 I CA 0.486 61.828 61.300 0.071 0.000 1.385 236 I CB -0.062 38.075 38.000 0.228 0.000 1.064 236 I HN 0.066 nan 8.210 nan 0.000 0.414 237 I N 0.545 121.009 120.570 -0.177 0.000 2.406 237 I HA -0.171 4.006 4.170 0.010 0.000 0.249 237 I C 2.146 178.183 176.117 -0.133 0.000 1.122 237 I CA 1.236 62.413 61.300 -0.205 0.000 1.431 237 I CB -1.659 36.230 38.000 -0.185 0.000 1.087 237 I HN 0.254 nan 8.210 nan 0.000 0.424 238 N N 1.383 120.044 118.700 -0.065 0.000 2.104 238 N HA -0.228 4.518 4.740 0.010 0.000 0.190 238 N C 1.839 177.312 175.510 -0.062 0.000 1.024 238 N CA 1.226 54.253 53.050 -0.039 0.000 0.853 238 N CB -0.279 38.224 38.487 0.025 0.000 1.008 238 N HN 0.256 nan 8.380 nan 0.000 0.424 239 K N 1.211 121.559 120.400 -0.087 0.000 2.057 239 K HA 0.090 4.416 4.320 0.010 0.000 0.206 239 K C 1.776 178.278 176.600 -0.163 0.000 1.050 239 K CA 1.312 57.523 56.287 -0.128 0.000 0.935 239 K CB -0.644 31.761 32.500 -0.158 0.000 0.715 239 K HN 0.098 nan 8.250 nan 0.000 0.439 240 A N 0.513 123.186 122.820 -0.245 0.000 1.940 240 A HA -0.072 4.255 4.320 0.010 0.000 0.219 240 A C 2.367 179.764 177.584 -0.313 0.000 1.176 240 A CA 2.116 53.919 52.037 -0.389 0.000 0.631 240 A CB -1.043 17.475 19.000 -0.804 0.000 0.814 240 A HN 0.436 nan 8.150 nan 0.000 0.446 241 A N -1.434 121.221 122.820 -0.276 0.000 1.873 241 A HA -0.068 4.258 4.320 0.010 0.000 0.215 241 A C 2.121 179.546 177.584 -0.265 0.000 1.186 241 A CA 1.598 53.438 52.037 -0.328 0.000 0.616 241 A CB -0.899 17.814 19.000 -0.480 0.000 0.823 241 A HN 0.741 nan 8.150 nan 0.000 0.442 242 Y N 0.690 120.772 120.300 -0.363 0.000 2.114 242 Y HA -0.255 4.303 4.550 0.013 0.000 0.282 242 Y C 1.964 177.537 175.900 -0.546 0.000 1.165 242 Y CA 2.076 59.799 58.100 -0.628 0.000 1.148 242 Y CB -0.417 37.729 38.460 -0.522 0.000 0.972 242 Y HN 0.225 nan 8.280 nan 0.000 0.504 243 L N -0.389 120.586 121.223 -0.413 0.000 2.017 243 L HA -0.258 4.088 4.340 0.010 0.000 0.208 243 L C 2.522 179.177 176.870 -0.359 0.000 1.073 243 L CA 1.619 56.221 54.840 -0.398 0.000 0.745 243 L CB -0.602 41.337 42.059 -0.199 0.000 0.894 243 L HN 0.302 nan 8.230 nan 0.000 0.432 244 I N -1.057 119.356 120.570 -0.262 0.000 2.208 244 I HA -0.341 3.835 4.170 0.010 0.000 0.245 244 I C 2.803 178.794 176.117 -0.210 0.000 1.097 244 I CA 1.557 62.761 61.300 -0.159 0.000 1.363 244 I CB -0.301 37.676 38.000 -0.038 0.000 1.051 244 I HN 0.249 nan 8.210 nan 0.000 0.413 245 S N -0.165 115.344 115.700 -0.319 0.000 2.348 245 S HA -0.117 4.359 4.470 0.010 0.000 0.219 245 S C 1.915 176.262 174.600 -0.421 0.000 1.033 245 S CA 1.028 59.043 58.200 -0.308 0.000 0.974 245 S CB 0.089 63.136 63.200 -0.256 0.000 0.868 245 S HN 0.360 nan 8.310 nan 0.000 0.459 246 Q N 0.249 119.606 119.800 -0.739 0.000 2.378 246 Q HA 0.321 4.668 4.340 0.010 0.000 0.216 246 Q C 1.242 176.933 176.000 -0.515 0.000 0.892 246 Q CA 0.617 55.985 55.803 -0.724 0.000 0.931 246 Q CB 0.146 28.111 28.738 -1.287 0.000 1.086 246 Q HN 0.614 nan 8.270 nan 0.000 0.528 247 G N 0.141 108.659 108.800 -0.470 0.000 2.796 247 G HA2 0.114 4.080 3.960 0.010 0.000 0.226 247 G HA3 0.114 4.080 3.960 0.010 0.000 0.226 247 G C 0.071 174.826 174.900 -0.241 0.000 1.381 247 G CA -0.011 44.921 45.100 -0.281 0.000 0.867 247 G HN 0.770 nan 8.290 nan 0.000 0.552 248 G N -2.829 105.898 108.800 -0.122 0.000 2.359 248 G HA2 0.602 4.568 3.960 0.010 0.000 0.314 248 G HA3 0.602 4.568 3.960 0.010 0.000 0.314 248 G C -0.722 174.175 174.900 -0.006 0.000 1.364 248 G CA 0.505 45.572 45.100 -0.055 0.000 0.978 248 G HN 1.717 nan 8.290 nan 0.000 0.615 249 T N 0.580 115.147 114.554 0.022 0.000 2.770 249 T HA 0.584 4.941 4.350 0.010 0.000 0.283 249 T C -0.777 173.987 174.700 0.106 0.000 0.988 249 T CA -0.150 61.981 62.100 0.051 0.000 0.957 249 T CB 1.112 69.995 68.868 0.025 0.000 0.930 249 T HN 0.781 nan 8.240 nan 0.000 0.443 250 H N 2.237 121.317 119.070 0.016 0.000 2.589 250 H HA 0.334 4.896 4.556 0.011 0.000 0.335 250 H C -0.705 174.697 175.328 0.123 0.000 1.019 250 H CA -1.113 54.942 56.048 0.012 0.000 1.213 250 H CB 0.103 29.901 29.762 0.060 0.000 1.472 250 H HN 0.673 nan 8.280 nan 0.000 0.508 251 Y N 3.216 123.370 120.300 -0.243 0.000 3.225 251 Y HA -0.259 4.297 4.550 0.010 0.000 0.211 251 Y C 1.669 177.520 175.900 -0.081 0.000 1.223 251 Y CA 1.654 59.632 58.100 -0.204 0.000 1.284 251 Y CB -1.522 36.758 38.460 -0.299 0.000 1.367 251 Y HN 1.108 nan 8.280 nan 0.000 0.566 252 G N -2.229 106.604 108.800 0.055 0.000 2.179 252 G HA2 -0.265 3.702 3.960 0.010 0.000 0.260 252 G HA3 -0.265 3.702 3.960 0.010 0.000 0.260 252 G C -0.084 174.852 174.900 0.061 0.000 0.977 252 G CA -0.007 45.123 45.100 0.050 0.000 0.641 252 G HN 0.673 nan 8.290 nan 0.000 0.533 253 V N 1.574 121.541 119.914 0.088 0.000 2.370 253 V HA 0.629 4.756 4.120 0.010 0.000 0.279 253 V C 0.557 176.696 176.094 0.075 0.000 1.029 253 V CA -0.254 62.097 62.300 0.085 0.000 0.870 253 V CB 1.655 33.544 31.823 0.110 0.000 0.984 253 V HN 0.286 nan 8.190 nan 0.000 0.451 254 S N 3.872 119.599 115.700 0.046 0.000 2.499 254 S HA 0.614 5.090 4.470 0.010 0.000 0.279 254 S C -0.261 174.347 174.600 0.013 0.000 1.219 254 S CA -0.445 57.770 58.200 0.025 0.000 1.062 254 S CB 1.397 64.604 63.200 0.011 0.000 0.978 254 S HN 0.500 nan 8.310 nan 0.000 0.489 255 V N 4.017 123.925 119.914 -0.009 0.000 2.531 255 V HA 0.336 4.462 4.120 0.010 0.000 0.301 255 V C -0.265 175.792 176.094 -0.062 0.000 1.034 255 V CA -0.869 61.412 62.300 -0.032 0.000 0.865 255 V CB 1.809 33.602 31.823 -0.050 0.000 0.995 255 V HN 0.647 nan 8.190 nan 0.000 0.424 256 V N 4.282 124.163 119.914 -0.056 0.000 2.439 256 V HA 0.388 4.514 4.120 0.010 0.000 0.271 256 V C 1.218 177.252 176.094 -0.100 0.000 1.040 256 V CA 0.077 62.335 62.300 -0.071 0.000 1.002 256 V CB 0.927 32.718 31.823 -0.052 0.000 1.000 256 V HN 1.004 nan 8.190 nan 0.000 0.477 257 G N 4.276 112.996 108.800 -0.133 0.000 2.491 257 G HA2 0.388 4.355 3.960 0.010 0.000 0.242 257 G HA3 0.388 4.355 3.960 0.010 0.000 0.242 257 G C 0.622 175.442 174.900 -0.133 0.000 1.266 257 G CA -0.316 44.682 45.100 -0.170 0.000 0.844 257 G HN 0.974 nan 8.290 nan 0.000 0.571 258 I N -0.520 119.971 120.570 -0.132 0.000 4.154 258 I HA 0.537 4.713 4.170 0.010 0.000 0.334 258 I C 0.807 176.863 176.117 -0.102 0.000 1.371 258 I CA 0.006 61.235 61.300 -0.118 0.000 1.110 258 I CB -0.124 37.797 38.000 -0.130 0.000 1.085 258 I HN 0.924 nan 8.210 nan 0.000 0.398 259 G N 2.048 110.784 108.800 -0.107 0.000 2.663 259 G HA2 -0.174 3.792 3.960 0.010 0.000 0.686 259 G HA3 -0.174 3.792 3.960 0.010 0.000 0.686 259 G C 0.114 174.987 174.900 -0.044 0.000 1.246 259 G CA -0.291 44.763 45.100 -0.078 0.000 0.795 259 G HN 0.315 nan 8.290 nan 0.000 0.627 260 R N 0.289 120.766 120.500 -0.037 0.000 2.091 260 R HA -0.082 4.264 4.340 0.010 0.000 0.238 260 R C 2.021 178.339 176.300 0.029 0.000 1.136 260 R CA 2.021 58.108 56.100 -0.021 0.000 0.959 260 R CB -0.227 29.971 30.300 -0.171 0.000 0.856 260 R HN 0.616 nan 8.270 nan 0.000 0.437 261 D N 0.503 120.924 120.400 0.035 0.000 2.097 261 D HA -0.126 4.520 4.640 0.010 0.000 0.195 261 D C 1.703 178.085 176.300 0.136 0.000 0.989 261 D CA 1.320 55.370 54.000 0.083 0.000 0.827 261 D CB -0.058 40.776 40.800 0.056 0.000 0.966 261 D HN 0.174 nan 8.370 nan 0.000 0.456 262 K N -0.018 120.446 120.400 0.106 0.000 2.097 262 K HA -0.077 4.250 4.320 0.010 0.000 0.205 262 K C 2.072 178.802 176.600 0.217 0.000 1.050 262 K CA 0.286 56.670 56.287 0.163 0.000 0.938 262 K CB -0.198 32.292 32.500 -0.016 0.000 0.718 262 K HN 0.036 nan 8.250 nan 0.000 0.442 263 L N 0.852 122.160 121.223 0.142 0.000 2.013 263 L HA -0.148 4.198 4.340 0.010 0.000 0.212 263 L C 2.098 179.119 176.870 0.252 0.000 1.073 263 L CA 2.280 57.214 54.840 0.158 0.000 0.753 263 L CB -0.965 41.104 42.059 0.018 0.000 0.890 263 L HN 0.189 nan 8.230 nan 0.000 0.432 264 G N -0.896 108.054 108.800 0.250 0.000 2.418 264 G HA2 -0.223 3.743 3.960 0.010 0.000 0.217 264 G HA3 -0.223 3.743 3.960 0.010 0.000 0.217 264 G C 1.637 176.911 174.900 0.623 0.000 1.158 264 G CA 0.603 45.975 45.100 0.455 0.000 0.771 264 G HN 0.253 nan 8.290 nan 0.000 0.545 265 K N 0.329 121.017 120.400 0.479 0.000 2.057 265 K HA 0.044 4.371 4.320 0.010 0.000 0.207 265 K C 2.476 179.335 176.600 0.433 0.000 1.049 265 K CA 0.703 57.259 56.287 0.447 0.000 0.931 265 K CB -0.506 32.199 32.500 0.341 0.000 0.714 265 K HN 0.399 nan 8.250 nan 0.000 0.440 266 I N -0.266 120.565 120.570 0.435 0.000 2.179 266 I HA -0.258 3.918 4.170 0.010 0.000 0.242 266 I C 2.053 178.381 176.117 0.352 0.000 1.088 266 I CA 1.168 62.691 61.300 0.372 0.000 1.357 266 I CB -0.211 38.023 38.000 0.391 0.000 1.051 266 I HN -0.040 nan 8.210 nan 0.000 0.409 267 F N -0.590 119.532 119.950 0.287 0.000 2.325 267 F HA -0.187 4.345 4.527 0.008 0.000 0.299 267 F C 2.329 178.364 175.800 0.392 0.000 1.090 267 F CA 1.098 59.276 58.000 0.296 0.000 1.392 267 F CB -0.641 38.482 39.000 0.206 0.000 1.053 267 F HN 0.048 nan 8.300 nan 0.000 0.521 268 Y N 0.661 121.255 120.300 0.489 0.000 2.200 268 Y HA -0.177 4.380 4.550 0.011 0.000 0.290 268 Y C 2.700 178.645 175.900 0.075 0.000 1.137 268 Y CA 1.701 59.893 58.100 0.154 0.000 1.163 268 Y CB -0.348 37.967 38.460 -0.241 0.000 0.988 268 Y HN -0.076 nan 8.280 nan 0.000 0.518 269 R N 0.188 120.795 120.500 0.180 0.000 2.081 269 R HA -0.136 4.210 4.340 0.010 0.000 0.235 269 R C 2.369 178.676 176.300 0.012 0.000 1.131 269 R CA 1.347 57.484 56.100 0.062 0.000 0.960 269 R CB -0.564 29.829 30.300 0.154 0.000 0.856 269 R HN 0.409 nan 8.270 nan 0.000 0.436 270 A N 1.022 123.886 122.820 0.072 0.000 1.902 270 A HA -0.171 4.155 4.320 0.010 0.000 0.217 270 A C 2.036 179.616 177.584 -0.007 0.000 1.181 270 A CA 1.342 53.423 52.037 0.073 0.000 0.623 270 A CB -0.674 18.256 19.000 -0.117 0.000 0.818 270 A HN 0.392 nan 8.150 nan 0.000 0.443 271 L N 0.403 121.595 121.223 -0.051 0.000 2.042 271 L HA -0.131 4.215 4.340 0.010 0.000 0.210 271 L C 2.523 179.273 176.870 -0.200 0.000 1.076 271 L CA 2.944 57.730 54.840 -0.089 0.000 0.749 271 L CB -0.663 41.347 42.059 -0.081 0.000 0.893 271 L HN 0.562 nan 8.230 nan 0.000 0.432 272 T N -5.338 109.008 114.554 -0.348 0.000 3.044 272 T HA 0.074 4.430 4.350 0.010 0.000 0.250 272 T C 1.541 176.073 174.700 -0.281 0.000 1.081 272 T CA 0.116 62.003 62.100 -0.356 0.000 1.040 272 T CB 0.158 68.698 68.868 -0.547 0.000 0.962 272 T HN 0.306 nan 8.240 nan 0.000 0.506 273 Q N -0.971 118.636 119.800 -0.321 0.000 2.322 273 Q HA 0.302 4.648 4.340 0.010 0.000 0.250 273 Q C 0.519 176.149 176.000 -0.617 0.000 0.853 273 Q CA 0.500 55.998 55.803 -0.508 0.000 0.951 273 Q CB 0.559 28.863 28.738 -0.723 0.000 1.114 273 Q HN 0.631 nan 8.270 nan 0.000 0.523 274 Y N -0.447 119.802 120.300 -0.086 0.000 2.652 274 Y HA 0.269 4.824 4.550 0.009 0.000 0.275 274 Y C 0.931 176.791 175.900 -0.066 0.000 1.133 274 Y CA -0.370 57.685 58.100 -0.075 0.000 1.246 274 Y CB 0.615 39.023 38.460 -0.087 0.000 1.334 274 Y HN -0.138 nan 8.280 nan 0.000 0.493 275 L N 1.387 122.655 121.223 0.074 0.000 2.473 275 L HA 0.278 4.624 4.340 0.010 0.000 0.268 275 L C 0.657 177.539 176.870 0.021 0.000 1.215 275 L CA 0.167 55.031 54.840 0.040 0.000 0.823 275 L CB 0.525 42.603 42.059 0.031 0.000 1.099 275 L HN 0.187 nan 8.230 nan 0.000 0.483 276 T N -2.210 112.360 114.554 0.027 0.000 2.887 276 T HA 0.400 4.756 4.350 0.010 0.000 0.292 276 T C -2.250 172.468 174.700 0.031 0.000 1.087 276 T CA -1.911 60.200 62.100 0.019 0.000 1.009 276 T CB 1.951 70.829 68.868 0.017 0.000 1.203 276 T HN 0.227 nan 8.240 nan 0.000 0.518 277 P HA -0.089 nan 4.420 nan 0.000 0.218 277 P C 1.156 178.483 177.300 0.044 0.000 1.146 277 P CA 1.610 64.732 63.100 0.036 0.000 0.820 277 P CB -0.084 31.630 31.700 0.024 0.000 0.778 278 T N -6.584 107.992 114.554 0.036 0.000 3.174 278 T HA 0.250 4.606 4.350 0.010 0.000 0.269 278 T C 0.499 175.225 174.700 0.043 0.000 1.017 278 T CA -0.402 61.720 62.100 0.037 0.000 0.899 278 T CB -0.616 68.266 68.868 0.023 0.000 1.077 278 T HN -0.188 nan 8.240 nan 0.000 0.552 279 S N 4.022 119.754 115.700 0.053 0.000 2.558 279 S HA 0.238 4.715 4.470 0.010 0.000 0.293 279 S C 0.593 175.250 174.600 0.094 0.000 1.292 279 S CA -0.378 57.858 58.200 0.061 0.000 1.063 279 S CB 0.046 63.285 63.200 0.064 0.000 0.831 279 S HN 0.885 nan 8.310 nan 0.000 0.499 280 N N 1.012 119.765 118.700 0.088 0.000 2.563 280 N HA 0.408 5.154 4.740 0.010 0.000 0.288 280 N C 0.367 176.031 175.510 0.257 0.000 1.246 280 N CA -0.951 52.175 53.050 0.127 0.000 0.946 280 N CB -0.183 38.325 38.487 0.036 0.000 1.213 280 N HN 0.266 nan 8.380 nan 0.000 0.578 281 F N -0.507 119.463 119.950 0.032 0.000 2.126 281 F HA -0.095 4.439 4.527 0.012 0.000 0.299 281 F C 2.680 178.427 175.800 -0.089 0.000 1.096 281 F CA 1.064 59.076 58.000 0.020 0.000 1.255 281 F CB -1.265 37.752 39.000 0.029 0.000 0.997 281 F HN 0.600 nan 8.300 nan 0.000 0.479 282 S N -0.474 115.263 115.700 0.062 0.000 2.382 282 S HA -0.207 4.269 4.470 0.010 0.000 0.228 282 S C 1.887 176.426 174.600 -0.102 0.000 1.027 282 S CA 1.373 59.531 58.200 -0.070 0.000 0.991 282 S CB -0.195 62.956 63.200 -0.083 0.000 0.823 282 S HN 0.527 nan 8.310 nan 0.000 0.469 283 Q N 0.047 119.818 119.800 -0.047 0.000 2.245 283 Q HA 0.041 4.387 4.340 0.010 0.000 0.201 283 Q C 2.140 178.068 176.000 -0.120 0.000 0.955 283 Q CA 0.982 56.739 55.803 -0.076 0.000 0.870 283 Q CB -0.274 28.447 28.738 -0.028 0.000 0.945 283 Q HN 0.508 nan 8.270 nan 0.000 0.461 284 L N 1.177 122.345 121.223 -0.092 0.000 2.046 284 L HA -0.170 4.176 4.340 0.010 0.000 0.208 284 L C 2.358 178.967 176.870 -0.434 0.000 1.077 284 L CA 1.784 56.522 54.840 -0.170 0.000 0.747 284 L CB -0.409 41.624 42.059 -0.044 0.000 0.896 284 L HN 0.050 nan 8.230 nan 0.000 0.432 285 R N -0.239 119.885 120.500 -0.627 0.000 2.083 285 R HA -0.186 4.161 4.340 0.010 0.000 0.237 285 R C 2.133 178.085 176.300 -0.581 0.000 1.137 285 R CA 1.616 57.086 56.100 -1.051 0.000 0.951 285 R CB -0.505 29.258 30.300 -0.896 0.000 0.851 285 R HN 0.529 nan 8.270 nan 0.000 0.434 286 A N 0.671 123.267 122.820 -0.374 0.000 1.933 286 A HA -0.081 4.245 4.320 0.010 0.000 0.218 286 A C 2.357 179.737 177.584 -0.340 0.000 1.175 286 A CA 1.632 53.493 52.037 -0.293 0.000 0.628 286 A CB -0.682 18.188 19.000 -0.216 0.000 0.814 286 A HN 0.571 nan 8.150 nan 0.000 0.444 287 A N -0.194 122.429 122.820 -0.328 0.000 1.902 287 A HA 0.181 4.508 4.320 0.010 0.000 0.217 287 A C 2.471 179.852 177.584 -0.339 0.000 1.181 287 A CA 1.993 53.826 52.037 -0.341 0.000 0.623 287 A CB -0.894 18.011 19.000 -0.159 0.000 0.818 287 A HN 1.014 nan 8.150 nan 0.000 0.443 288 A N -0.707 121.897 122.820 -0.361 0.000 1.929 288 A HA 0.084 4.410 4.320 0.010 0.000 0.216 288 A C 2.187 179.665 177.584 -0.177 0.000 1.176 288 A CA 1.575 53.433 52.037 -0.300 0.000 0.628 288 A CB -0.738 18.050 19.000 -0.354 0.000 0.816 288 A HN 0.349 nan 8.150 nan 0.000 0.444 289 V N -0.104 119.678 119.914 -0.221 0.000 2.358 289 V HA -0.244 3.882 4.120 0.010 0.000 0.246 289 V C 2.716 178.719 176.094 -0.150 0.000 1.047 289 V CA 2.270 64.485 62.300 -0.143 0.000 1.035 289 V CB -0.641 31.088 31.823 -0.157 0.000 0.658 289 V HN 0.711 nan 8.190 nan 0.000 0.452 290 Q N 0.303 119.939 119.800 -0.274 0.000 2.167 290 Q HA -0.123 4.223 4.340 0.010 0.000 0.202 290 Q C 2.272 178.141 176.000 -0.218 0.000 0.970 290 Q CA 2.090 57.693 55.803 -0.334 0.000 0.855 290 Q CB -0.340 27.988 28.738 -0.683 0.000 0.911 290 Q HN 0.588 nan 8.270 nan 0.000 0.438 291 S N 0.083 115.687 115.700 -0.161 0.000 2.355 291 S HA -0.070 4.406 4.470 0.010 0.000 0.222 291 S C 1.936 176.575 174.600 0.065 0.000 1.031 291 S CA 0.937 59.175 58.200 0.065 0.000 0.993 291 S CB -0.590 62.674 63.200 0.107 0.000 0.859 291 S HN 0.603 nan 8.310 nan 0.000 0.453 292 A N 1.330 124.198 122.820 0.081 0.000 1.933 292 A HA -0.118 4.209 4.320 0.010 0.000 0.218 292 A C 2.308 179.976 177.584 0.140 0.000 1.175 292 A CA 2.054 54.210 52.037 0.198 0.000 0.628 292 A CB -1.312 17.812 19.000 0.206 0.000 0.814 292 A HN 0.476 nan 8.150 nan 0.000 0.444 293 T N 0.310 114.894 114.554 0.050 0.000 2.746 293 T HA -0.123 4.233 4.350 0.010 0.000 0.267 293 T C 1.498 176.205 174.700 0.011 0.000 1.039 293 T CA 1.508 63.627 62.100 0.032 0.000 1.142 293 T CB -0.452 68.410 68.868 -0.010 0.000 0.866 293 T HN 0.482 nan 8.240 nan 0.000 0.444 294 D N 1.198 121.599 120.400 0.002 0.000 2.116 294 D HA -0.055 4.592 4.640 0.010 0.000 0.193 294 D C 2.043 178.290 176.300 -0.089 0.000 0.998 294 D CA 0.953 54.949 54.000 -0.006 0.000 0.836 294 D CB -0.385 40.444 40.800 0.049 0.000 0.951 294 D HN 0.320 nan 8.370 nan 0.000 0.449 295 L N -1.337 119.768 121.223 -0.196 0.000 2.131 295 L HA -0.090 4.256 4.340 0.010 0.000 0.206 295 L C 1.305 177.770 176.870 -0.675 0.000 1.087 295 L CA 0.853 55.363 54.840 -0.550 0.000 0.767 295 L CB -0.003 41.474 42.059 -0.971 0.000 0.917 295 L HN 0.071 nan 8.230 nan 0.000 0.441 296 Y N -1.044 119.279 120.300 0.039 0.000 2.563 296 Y HA 0.497 5.048 4.550 0.002 0.000 0.250 296 Y C 0.902 176.814 175.900 0.020 0.000 1.126 296 Y CA -0.193 57.925 58.100 0.030 0.000 1.231 296 Y CB 0.568 39.047 38.460 0.032 0.000 1.288 296 Y HN 0.020 nan 8.280 nan 0.000 0.537 297 G N 0.589 109.454 108.800 0.109 0.000 2.788 297 G HA2 -0.170 3.796 3.960 0.010 0.000 0.686 297 G HA3 -0.170 3.796 3.960 0.010 0.000 0.686 297 G C 0.670 175.611 174.900 0.069 0.000 1.147 297 G CA -0.152 44.991 45.100 0.072 0.000 0.755 297 G HN 0.411 nan 8.290 nan 0.000 0.634 298 S N -0.476 115.247 115.700 0.038 0.000 2.442 298 S HA -0.099 4.377 4.470 0.010 0.000 0.236 298 S C 2.128 176.745 174.600 0.029 0.000 1.007 298 S CA 2.338 60.553 58.200 0.027 0.000 0.965 298 S CB -0.243 62.963 63.200 0.009 0.000 0.773 298 S HN 2.290 nan 8.310 nan 0.000 0.504 299 T N 0.453 115.026 114.554 0.032 0.000 3.163 299 T HA 0.296 4.653 4.350 0.010 0.000 0.252 299 T C 0.617 175.335 174.700 0.031 0.000 1.056 299 T CA -0.012 62.104 62.100 0.025 0.000 0.947 299 T CB -0.571 68.309 68.868 0.020 0.000 1.016 299 T HN 0.494 nan 8.240 nan 0.000 0.554 300 S N 0.673 116.402 115.700 0.049 0.000 2.584 300 S HA 0.173 4.650 4.470 0.010 0.000 0.270 300 S C 1.272 175.881 174.600 0.015 0.000 1.346 300 S CA -0.563 57.664 58.200 0.045 0.000 1.018 300 S CB 1.254 64.513 63.200 0.099 0.000 0.899 300 S HN 0.272 nan 8.310 nan 0.000 0.542 301 Q N 0.928 120.719 119.800 -0.014 0.000 2.096 301 Q HA -0.176 4.170 4.340 0.010 0.000 0.204 301 Q C 1.682 177.657 176.000 -0.042 0.000 0.982 301 Q CA 2.251 58.034 55.803 -0.033 0.000 0.850 301 Q CB -0.609 28.095 28.738 -0.057 0.000 0.901 301 Q HN 0.879 nan 8.270 nan 0.000 0.422 302 E N -0.989 119.165 120.200 -0.076 0.000 2.058 302 E HA -0.137 4.219 4.350 0.010 0.000 0.194 302 E C 1.965 178.581 176.600 0.027 0.000 0.997 302 E CA 1.546 57.897 56.400 -0.083 0.000 0.801 302 E CB -0.233 29.319 29.700 -0.247 0.000 0.746 302 E HN 0.216 nan 8.360 nan 0.000 0.450 303 V N 0.811 120.760 119.914 0.058 0.000 2.358 303 V HA -0.241 3.886 4.120 0.010 0.000 0.246 303 V C 2.194 178.313 176.094 0.041 0.000 1.047 303 V CA 1.712 64.048 62.300 0.061 0.000 1.035 303 V CB -0.808 31.048 31.823 0.054 0.000 0.658 303 V HN 0.354 nan 8.190 nan 0.000 0.452 304 A N -0.410 122.425 122.820 0.026 0.000 1.933 304 A HA -0.194 4.133 4.320 0.010 0.000 0.218 304 A C 2.475 180.075 177.584 0.028 0.000 1.175 304 A CA 2.215 54.264 52.037 0.021 0.000 0.628 304 A CB -0.584 18.422 19.000 0.010 0.000 0.814 304 A HN 0.505 nan 8.150 nan 0.000 0.444 305 S N -0.556 115.156 115.700 0.019 0.000 2.387 305 S HA -0.083 4.393 4.470 0.010 0.000 0.226 305 S C 1.868 176.506 174.600 0.062 0.000 1.026 305 S CA 1.181 59.391 58.200 0.017 0.000 0.972 305 S CB -0.330 62.860 63.200 -0.017 0.000 0.814 305 S HN 0.348 nan 8.310 nan 0.000 0.477 306 V N 2.310 122.285 119.914 0.102 0.000 2.332 306 V HA -0.232 3.895 4.120 0.010 0.000 0.248 306 V C 2.220 178.465 176.094 0.251 0.000 1.055 306 V CA 1.695 64.118 62.300 0.205 0.000 1.038 306 V CB -0.578 31.357 31.823 0.186 0.000 0.651 306 V HN 0.460 nan 8.190 nan 0.000 0.450 307 K N -0.304 120.180 120.400 0.140 0.000 2.057 307 K HA -0.215 4.111 4.320 0.010 0.000 0.207 307 K C 2.273 178.953 176.600 0.133 0.000 1.049 307 K CA 1.568 57.929 56.287 0.124 0.000 0.931 307 K CB -0.278 32.255 32.500 0.055 0.000 0.714 307 K HN 0.510 nan 8.250 nan 0.000 0.440 308 Q N 0.448 120.303 119.800 0.090 0.000 2.096 308 Q HA -0.188 4.159 4.340 0.010 0.000 0.204 308 Q C 2.228 178.271 176.000 0.073 0.000 0.982 308 Q CA 1.740 57.584 55.803 0.069 0.000 0.850 308 Q CB -0.269 28.491 28.738 0.038 0.000 0.901 308 Q HN 0.385 nan 8.270 nan 0.000 0.422 309 A N 0.210 123.066 122.820 0.060 0.000 1.877 309 A HA -0.162 4.164 4.320 0.010 0.000 0.216 309 A C 1.787 179.323 177.584 -0.081 0.000 1.186 309 A CA 1.246 53.261 52.037 -0.036 0.000 0.620 309 A CB -0.800 18.134 19.000 -0.111 0.000 0.822 309 A HN 0.337 nan 8.150 nan 0.000 0.443 310 F N 0.570 120.534 119.950 0.024 0.000 2.234 310 F HA -0.126 4.406 4.527 0.009 0.000 0.299 310 F C 2.059 177.859 175.800 0.001 0.000 1.087 310 F CA 1.428 59.429 58.000 0.002 0.000 1.340 310 F CB -0.223 38.765 39.000 -0.021 0.000 1.031 310 F HN 0.197 nan 8.300 nan 0.000 0.500 311 D N 0.261 120.761 120.400 0.166 0.000 2.123 311 D HA -0.187 4.459 4.640 0.010 0.000 0.196 311 D C 2.355 178.721 176.300 0.110 0.000 0.992 311 D CA 1.500 55.566 54.000 0.110 0.000 0.833 311 D CB -0.626 40.229 40.800 0.092 0.000 0.954 311 D HN 0.243 nan 8.370 nan 0.000 0.455 312 A N 0.549 123.445 122.820 0.126 0.000 1.972 312 A HA -0.111 4.215 4.320 0.010 0.000 0.219 312 A C 2.172 179.921 177.584 0.275 0.000 1.169 312 A CA 1.611 53.776 52.037 0.213 0.000 0.635 312 A CB -0.424 18.719 19.000 0.238 0.000 0.810 312 A HN 0.255 nan 8.150 nan 0.000 0.446 313 V N -3.922 116.063 119.914 0.118 0.000 3.596 313 V HA 0.538 4.664 4.120 0.010 0.000 0.289 313 V C 1.204 177.067 176.094 -0.385 0.000 1.336 313 V CA 0.470 62.776 62.300 0.010 0.000 1.137 313 V CB -0.923 30.900 31.823 -0.000 0.000 0.966 313 V HN 1.429 nan 8.190 nan 0.000 0.428 314 G N 0.112 108.733 108.800 -0.297 0.000 2.147 314 G HA2 -0.196 3.770 3.960 0.010 0.000 0.244 314 G HA3 -0.196 3.770 3.960 0.010 0.000 0.244 314 G C -0.033 174.789 174.900 -0.129 0.000 1.005 314 G CA 0.124 45.029 45.100 -0.324 0.000 0.713 314 G HN 0.872 nan 8.290 nan 0.000 0.515 315 V N 2.177 122.057 119.914 -0.056 0.000 2.328 315 V HA 0.469 4.595 4.120 0.010 0.000 0.278 315 V C 0.530 176.615 176.094 -0.016 0.000 1.021 315 V CA -0.676 61.581 62.300 -0.073 0.000 0.838 315 V CB 1.327 33.237 31.823 0.146 0.000 0.999 315 V HN 0.361 nan 8.190 nan 0.000 0.447 316 K N 0.000 120.347 120.400 -0.089 0.000 2.780 316 K HA 0.000 4.326 4.320 0.010 0.000 0.191 316 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 316 K CB 0.000 32.476 32.500 -0.041 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543