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 2wyw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTVDLSGKK ALVMGVTNQR SLGFAIAAKL KEAGAEVALS YQAERLRPEA DATA SEQUENCE EKLAEALGGA LLFRADVTQD EELDALFAGV KEAFGGLDYL VHAIAFAPRE DATA SEQUENCE AMEGRYIDTR RQDWLLALEV SAYSLVAVAR RAEPLLREGG GIVTLTYYAS DATA SEQUENCE EKVVPKYNVM AIAKAALEAS VRYLAYELGP KGVRVNAISA GPVRTVAARS DATA SEQUENCE IPGFTKMYDR VAQTAPLRRN ITQEEVGNLG LFLLSPLASG ITGEVVYVDA DATA SEQUENCE GYHIMGME VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 L N 1.958 123.188 121.223 0.012 0.000 2.325 2 L HA 0.813 5.151 4.340 -0.002 0.000 0.278 2 L C -1.217 175.664 176.870 0.017 0.000 1.023 2 L CA 0.303 55.152 54.840 0.016 0.000 0.811 2 L CB 2.019 44.090 42.059 0.020 0.000 1.249 2 L HN 1.032 nan 8.230 nan 0.000 0.431 3 T N 3.755 118.319 114.554 0.018 0.000 2.829 3 T HA 0.479 4.828 4.350 -0.002 0.000 0.280 3 T C -0.485 174.227 174.700 0.020 0.000 0.999 3 T CA -0.313 61.797 62.100 0.016 0.000 0.983 3 T CB 1.893 70.768 68.868 0.012 0.000 0.968 3 T HN 0.369 nan 8.240 nan 0.000 0.446 4 V N 3.835 123.760 119.914 0.019 0.000 2.277 4 V HA 0.332 4.450 4.120 -0.002 0.000 0.269 4 V C -0.282 175.821 176.094 0.015 0.000 1.036 4 V CA -0.745 61.566 62.300 0.018 0.000 0.821 4 V CB 0.973 32.807 31.823 0.019 0.000 1.052 4 V HN 0.780 nan 8.190 nan 0.000 0.462 5 D N 4.685 125.095 120.400 0.017 0.000 2.392 5 D HA 0.384 5.022 4.640 -0.002 0.000 0.228 5 D C 0.293 176.609 176.300 0.026 0.000 1.074 5 D CA -0.274 53.736 54.000 0.017 0.000 0.838 5 D CB 1.729 42.536 40.800 0.012 0.000 1.067 5 D HN 0.422 nan 8.370 nan 0.000 0.511 6 L N 2.229 123.473 121.223 0.034 0.000 2.872 6 L HA 0.204 4.542 4.340 -0.002 0.000 0.245 6 L C 0.754 177.642 176.870 0.030 0.000 1.211 6 L CA -0.343 54.535 54.840 0.063 0.000 1.013 6 L CB 0.176 42.306 42.059 0.118 0.000 1.326 6 L HN 0.165 nan 8.230 nan 0.000 0.525 7 S N 0.733 116.438 115.700 0.008 0.000 2.573 7 S HA 0.188 4.657 4.470 -0.002 0.000 0.297 7 S C 1.334 175.916 174.600 -0.029 0.000 1.280 7 S CA 1.063 59.256 58.200 -0.012 0.000 1.061 7 S CB 0.653 63.848 63.200 -0.009 0.000 0.812 7 S HN 0.739 nan 8.310 nan 0.000 0.500 8 G N 2.534 111.301 108.800 -0.055 0.000 2.199 8 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.254 8 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.254 8 G C -0.078 174.745 174.900 -0.128 0.000 0.982 8 G CA -0.001 45.050 45.100 -0.081 0.000 0.632 8 G HN 0.542 nan 8.290 nan 0.000 0.529 9 K N 0.544 120.870 120.400 -0.124 0.000 2.118 9 K HA 0.591 4.910 4.320 -0.002 0.000 0.267 9 K C -0.018 176.419 176.600 -0.271 0.000 0.991 9 K CA -0.441 55.723 56.287 -0.206 0.000 0.916 9 K CB 1.352 33.778 32.500 -0.124 0.000 1.041 9 K HN 0.089 nan 8.250 nan 0.000 0.455 10 K N 1.051 121.223 120.400 -0.379 0.000 2.323 10 K HA 0.530 4.849 4.320 -0.002 0.000 0.259 10 K C -0.743 175.736 176.600 -0.201 0.000 0.947 10 K CA -0.665 55.363 56.287 -0.431 0.000 0.819 10 K CB 2.140 34.302 32.500 -0.564 0.000 1.109 10 K HN 0.698 nan 8.250 nan 0.000 0.429 11 A N 3.007 125.826 122.820 -0.002 0.000 2.350 11 A HA 0.666 4.984 4.320 -0.002 0.000 0.324 11 A C -1.286 176.447 177.584 0.249 0.000 1.118 11 A CA -0.735 51.407 52.037 0.176 0.000 0.783 11 A CB 0.972 20.122 19.000 0.250 0.000 1.236 11 A HN 0.542 nan 8.150 nan 0.000 0.457 12 L N 3.115 124.460 121.223 0.203 0.000 2.325 12 L HA 0.669 5.007 4.340 -0.002 0.000 0.281 12 L C -1.141 175.806 176.870 0.129 0.000 1.004 12 L CA -0.278 54.646 54.840 0.139 0.000 0.823 12 L CB 1.673 43.748 42.059 0.027 0.000 1.236 12 L HN 0.374 nan 8.230 nan 0.000 0.415 13 V N 6.626 126.614 119.914 0.124 0.000 2.334 13 V HA 0.467 4.586 4.120 -0.002 0.000 0.281 13 V C 0.102 176.256 176.094 0.101 0.000 1.016 13 V CA -0.398 61.971 62.300 0.115 0.000 0.832 13 V CB 1.279 33.173 31.823 0.119 0.000 0.999 13 V HN 0.759 nan 8.190 nan 0.000 0.439 14 M N 3.757 123.407 119.600 0.084 0.000 2.205 14 M HA 0.641 5.120 4.480 -0.002 0.000 0.344 14 M C 0.707 177.025 176.300 0.031 0.000 1.085 14 M CA -0.198 55.137 55.300 0.059 0.000 1.001 14 M CB 1.654 34.295 32.600 0.069 0.000 1.626 14 M HN 0.874 nan 8.290 nan 0.000 0.442 15 G N 2.188 111.015 108.800 0.045 0.000 2.618 15 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.180 15 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.180 15 G C -0.730 174.209 174.900 0.064 0.000 1.092 15 G CA -0.279 44.839 45.100 0.029 0.000 0.856 15 G HN 0.844 nan 8.290 nan 0.000 0.496 16 V N -2.068 117.907 119.914 0.103 0.000 2.472 16 V HA 0.940 5.059 4.120 -0.002 0.000 0.290 16 V C 0.630 176.762 176.094 0.063 0.000 1.037 16 V CA 0.475 62.839 62.300 0.106 0.000 0.908 16 V CB 1.641 33.559 31.823 0.158 0.000 0.985 16 V HN 0.228 nan 8.190 nan 0.000 0.454 17 T N 3.432 117.997 114.554 0.017 0.000 3.098 17 T HA 0.249 4.598 4.350 -0.002 0.000 0.246 17 T C 0.420 175.069 174.700 -0.085 0.000 0.983 17 T CA 0.951 63.038 62.100 -0.022 0.000 1.094 17 T CB 0.022 68.882 68.868 -0.014 0.000 1.035 17 T HN 0.986 nan 8.240 nan 0.000 0.456 18 N N -0.112 118.522 118.700 -0.109 0.000 3.364 18 N HA 0.184 4.923 4.740 -0.002 0.000 0.294 18 N C 0.061 175.401 175.510 -0.284 0.000 1.562 18 N CA -0.707 52.225 53.050 -0.198 0.000 0.862 18 N CB 0.751 39.155 38.487 -0.138 0.000 1.691 18 N HN -0.110 nan 8.380 nan 0.000 0.572 19 Q N -1.158 118.436 119.800 -0.344 0.000 2.369 19 Q HA 0.144 4.482 4.340 -0.002 0.000 0.206 19 Q C 0.539 176.546 176.000 0.011 0.000 0.963 19 Q CA 1.069 56.644 55.803 -0.379 0.000 0.894 19 Q CB 0.160 28.734 28.738 -0.273 0.000 0.965 19 Q HN 0.345 nan 8.270 nan 0.000 0.475 20 R N -0.297 120.200 120.500 -0.005 0.000 2.297 20 R HA 0.188 4.527 4.340 -0.002 0.000 0.197 20 R C 0.207 176.550 176.300 0.072 0.000 0.943 20 R CA 0.070 56.197 56.100 0.046 0.000 1.038 20 R CB 0.054 30.354 30.300 -0.000 0.000 0.957 20 R HN 0.026 nan 8.270 nan 0.000 0.484 21 S N 1.729 117.477 115.700 0.080 0.000 2.546 21 S HA 0.048 4.516 4.470 -0.002 0.000 0.290 21 S C 1.817 176.502 174.600 0.142 0.000 1.290 21 S CA -0.135 58.125 58.200 0.100 0.000 1.069 21 S CB 0.603 63.869 63.200 0.110 0.000 0.846 21 S HN 0.167 nan 8.310 nan 0.000 0.495 22 L N 3.197 124.478 121.223 0.096 0.000 2.042 22 L HA -0.117 4.221 4.340 -0.002 0.000 0.210 22 L C 2.708 179.628 176.870 0.083 0.000 1.076 22 L CA 1.466 56.356 54.840 0.085 0.000 0.749 22 L CB -1.149 40.950 42.059 0.066 0.000 0.893 22 L HN 0.864 nan 8.230 nan 0.000 0.432 23 G N -0.150 108.704 108.800 0.090 0.000 2.440 23 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.218 23 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.218 23 G C 1.489 176.456 174.900 0.112 0.000 1.154 23 G CA 0.695 45.848 45.100 0.089 0.000 0.767 23 G HN 0.299 nan 8.290 nan 0.000 0.552 24 F N 2.460 122.429 119.950 0.030 0.000 2.171 24 F HA 0.070 4.596 4.527 -0.003 0.000 0.300 24 F C 2.776 178.594 175.800 0.029 0.000 1.090 24 F CA 1.104 59.123 58.000 0.031 0.000 1.293 24 F CB -0.271 38.742 39.000 0.022 0.000 1.013 24 F HN 0.231 nan 8.300 nan 0.000 0.486 25 A N 0.660 123.480 122.820 -0.000 0.000 1.908 25 A HA -0.187 4.131 4.320 -0.002 0.000 0.218 25 A C 2.289 179.794 177.584 -0.130 0.000 1.181 25 A CA 2.136 54.128 52.037 -0.074 0.000 0.627 25 A CB -1.190 17.825 19.000 0.025 0.000 0.818 25 A HN 0.503 nan 8.150 nan 0.000 0.445 26 I N -0.518 120.005 120.570 -0.079 0.000 2.286 26 I HA -0.203 3.965 4.170 -0.002 0.000 0.245 26 I C 2.963 179.014 176.117 -0.111 0.000 1.104 26 I CA 0.823 62.082 61.300 -0.068 0.000 1.397 26 I CB -0.412 37.576 38.000 -0.021 0.000 1.072 26 I HN 0.342 nan 8.210 nan 0.000 0.417 27 A N 1.121 123.852 122.820 -0.149 0.000 1.892 27 A HA -0.252 4.066 4.320 -0.002 0.000 0.218 27 A C 2.567 180.001 177.584 -0.250 0.000 1.188 27 A CA 2.227 54.164 52.037 -0.166 0.000 0.631 27 A CB -0.956 17.945 19.000 -0.164 0.000 0.822 27 A HN 0.436 nan 8.150 nan 0.000 0.447 28 A N -0.618 121.930 122.820 -0.454 0.000 1.902 28 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 28 A C 2.101 179.580 177.584 -0.174 0.000 1.181 28 A CA 1.846 53.658 52.037 -0.374 0.000 0.623 28 A CB -0.352 18.360 19.000 -0.480 0.000 0.818 28 A HN 0.385 nan 8.150 nan 0.000 0.443 29 K N -0.198 120.117 120.400 -0.142 0.000 2.097 29 K HA 0.009 4.328 4.320 -0.002 0.000 0.205 29 K C 1.903 178.465 176.600 -0.063 0.000 1.050 29 K CA 0.986 57.226 56.287 -0.079 0.000 0.938 29 K CB -0.642 31.821 32.500 -0.062 0.000 0.718 29 K HN 0.548 nan 8.250 nan 0.000 0.442 30 L N 0.792 121.974 121.223 -0.067 0.000 2.056 30 L HA -0.176 4.162 4.340 -0.002 0.000 0.207 30 L C 2.536 179.400 176.870 -0.009 0.000 1.078 30 L CA 1.110 55.929 54.840 -0.034 0.000 0.749 30 L CB -0.350 41.707 42.059 -0.005 0.000 0.901 30 L HN 0.064 nan 8.230 nan 0.000 0.433 31 K N 0.632 121.016 120.400 -0.026 0.000 2.025 31 K HA -0.226 4.093 4.320 -0.002 0.000 0.207 31 K C 1.998 178.591 176.600 -0.012 0.000 1.049 31 K CA 1.532 57.812 56.287 -0.013 0.000 0.933 31 K CB -0.147 32.340 32.500 -0.022 0.000 0.714 31 K HN 0.218 nan 8.250 nan 0.000 0.438 32 E N -0.603 119.582 120.200 -0.025 0.000 2.085 32 E HA -0.187 4.161 4.350 -0.002 0.000 0.194 32 E C 1.472 178.068 176.600 -0.007 0.000 0.994 32 E CA 1.174 57.565 56.400 -0.016 0.000 0.801 32 E CB -0.205 29.481 29.700 -0.023 0.000 0.743 32 E HN 0.407 nan 8.360 nan 0.000 0.453 33 A N -0.303 122.512 122.820 -0.008 0.000 2.216 33 A HA 0.104 4.423 4.320 -0.002 0.000 0.214 33 A C 1.742 179.332 177.584 0.010 0.000 1.160 33 A CA 1.248 53.285 52.037 0.001 0.000 0.725 33 A CB -0.387 18.610 19.000 -0.005 0.000 0.784 33 A HN 0.523 nan 8.150 nan 0.000 0.472 34 G N -2.716 106.090 108.800 0.009 0.000 2.184 34 G HA2 0.168 4.127 3.960 -0.002 0.000 0.206 34 G HA3 0.168 4.127 3.960 -0.002 0.000 0.206 34 G C 0.380 175.283 174.900 0.006 0.000 0.995 34 G CA 0.166 45.270 45.100 0.007 0.000 0.651 34 G HN 1.491 nan 8.290 nan 0.000 0.511 35 A N -0.056 122.778 122.820 0.024 0.000 2.386 35 A HA 0.657 4.976 4.320 -0.002 0.000 0.248 35 A C 0.395 177.971 177.584 -0.014 0.000 1.082 35 A CA 0.476 52.527 52.037 0.023 0.000 0.789 35 A CB 0.472 19.542 19.000 0.116 0.000 1.025 35 A HN 0.551 nan 8.150 nan 0.000 0.490 36 E N 0.439 120.587 120.200 -0.086 0.000 2.259 36 E HA 0.487 4.835 4.350 -0.002 0.000 0.281 36 E C -1.315 175.266 176.600 -0.033 0.000 1.027 36 E CA -0.314 56.027 56.400 -0.099 0.000 0.838 36 E CB 0.879 30.410 29.700 -0.281 0.000 1.066 36 E HN 0.364 nan 8.360 nan 0.000 0.401 37 V N 3.286 123.268 119.914 0.113 0.000 2.487 37 V HA 0.578 4.697 4.120 -0.002 0.000 0.298 37 V C -0.226 176.059 176.094 0.319 0.000 1.028 37 V CA -0.820 61.597 62.300 0.195 0.000 0.860 37 V CB 1.396 33.295 31.823 0.127 0.000 0.991 37 V HN 0.798 nan 8.190 nan 0.000 0.427 38 A N 5.963 129.023 122.820 0.401 0.000 2.312 38 A HA 0.912 5.230 4.320 -0.002 0.000 0.326 38 A C -0.738 176.992 177.584 0.243 0.000 1.172 38 A CA -0.515 51.721 52.037 0.332 0.000 0.821 38 A CB 0.738 19.899 19.000 0.268 0.000 1.166 38 A HN 0.806 nan 8.150 nan 0.000 0.493 39 L N 1.908 123.277 121.223 0.244 0.000 2.334 39 L HA 0.607 4.946 4.340 -0.002 0.000 0.276 39 L C 0.373 177.389 176.870 0.243 0.000 1.014 39 L CA -0.575 54.398 54.840 0.221 0.000 0.815 39 L CB 2.152 44.345 42.059 0.224 0.000 1.268 39 L HN 0.816 nan 8.230 nan 0.000 0.428 40 S N 1.515 117.316 115.700 0.168 0.000 2.482 40 S HA 0.716 5.184 4.470 -0.002 0.000 0.303 40 S C -0.943 173.738 174.600 0.135 0.000 1.091 40 S CA -0.619 57.642 58.200 0.102 0.000 1.057 40 S CB 1.430 64.617 63.200 -0.021 0.000 1.031 40 S HN 0.502 nan 8.310 nan 0.000 0.485 41 Y N 0.277 120.598 120.300 0.035 0.000 2.570 41 Y HA 0.555 5.103 4.550 -0.002 0.000 0.345 41 Y C 1.188 177.089 175.900 0.002 0.000 1.014 41 Y CA -1.224 56.882 58.100 0.011 0.000 1.063 41 Y CB 1.305 39.764 38.460 -0.002 0.000 1.272 41 Y HN 0.668 nan 8.280 nan 0.000 0.477 42 Q N 1.793 121.650 119.800 0.094 0.000 2.083 42 Q HA 0.304 4.642 4.340 -0.002 0.000 0.198 42 Q C -0.296 175.691 176.000 -0.020 0.000 0.969 42 Q CA 1.316 57.116 55.803 -0.004 0.000 0.838 42 Q CB 0.096 28.837 28.738 0.005 0.000 0.900 42 Q HN 0.878 nan 8.270 nan 0.000 0.436 43 A N -0.342 122.540 122.820 0.103 0.000 2.594 43 A HA 0.192 4.510 4.320 -0.002 0.000 0.295 43 A C 0.079 177.792 177.584 0.215 0.000 1.071 43 A CA -0.490 51.598 52.037 0.085 0.000 0.685 43 A CB 1.269 20.287 19.000 0.030 0.000 1.285 43 A HN 0.222 nan 8.150 nan 0.000 0.405 44 E N 1.140 121.431 120.200 0.152 0.000 2.147 44 E HA -0.282 4.067 4.350 -0.002 0.000 0.199 44 E C 1.807 178.461 176.600 0.090 0.000 1.005 44 E CA 1.997 58.495 56.400 0.163 0.000 0.810 44 E CB -0.092 29.654 29.700 0.076 0.000 0.736 44 E HN 0.733 nan 8.360 nan 0.000 0.460 45 R N 0.364 120.895 120.500 0.052 0.000 2.133 45 R HA -0.149 4.190 4.340 -0.002 0.000 0.247 45 R C 2.365 178.653 176.300 -0.019 0.000 1.151 45 R CA 1.621 57.727 56.100 0.009 0.000 0.971 45 R CB -0.349 29.953 30.300 0.003 0.000 0.866 45 R HN 0.253 nan 8.270 nan 0.000 0.447 46 L N 0.323 121.549 121.223 0.005 0.000 2.591 46 L HA 0.103 4.441 4.340 -0.002 0.000 0.228 46 L C 2.561 179.244 176.870 -0.312 0.000 1.133 46 L CA 0.068 54.861 54.840 -0.078 0.000 0.880 46 L CB -0.238 41.837 42.059 0.026 0.000 1.033 46 L HN 0.252 nan 8.230 nan 0.000 0.450 47 R N 1.119 121.397 120.500 -0.370 0.000 2.081 47 R HA -0.128 4.210 4.340 -0.002 0.000 0.235 47 R C -0.489 175.578 176.300 -0.388 0.000 1.131 47 R CA 1.429 57.152 56.100 -0.628 0.000 0.960 47 R CB -0.879 29.232 30.300 -0.315 0.000 0.856 47 R HN 0.208 nan 8.270 nan 0.000 0.436 48 P HA -0.171 nan 4.420 nan 0.000 0.215 48 P C 0.774 177.966 177.300 -0.181 0.000 1.153 48 P CA 1.387 64.386 63.100 -0.169 0.000 0.853 48 P CB -0.040 31.590 31.700 -0.117 0.000 0.788 49 E N 0.429 120.515 120.200 -0.191 0.000 2.106 49 E HA -0.107 4.241 4.350 -0.002 0.000 0.192 49 E C 2.001 178.470 176.600 -0.218 0.000 0.984 49 E CA 1.391 57.682 56.400 -0.183 0.000 0.806 49 E CB -1.211 28.394 29.700 -0.158 0.000 0.750 49 E HN 0.059 nan 8.360 nan 0.000 0.458 50 A N 0.809 123.453 122.820 -0.293 0.000 1.917 50 A HA -0.265 4.053 4.320 -0.002 0.000 0.219 50 A C 2.082 179.545 177.584 -0.201 0.000 1.182 50 A CA 1.958 53.819 52.037 -0.292 0.000 0.633 50 A CB -0.682 17.947 19.000 -0.618 0.000 0.819 50 A HN 0.403 nan 8.150 nan 0.000 0.448 51 E N -0.408 119.664 120.200 -0.213 0.000 2.106 51 E HA -0.159 4.189 4.350 -0.002 0.000 0.192 51 E C 1.933 178.475 176.600 -0.096 0.000 0.984 51 E CA 1.072 57.393 56.400 -0.132 0.000 0.806 51 E CB -0.047 29.577 29.700 -0.127 0.000 0.750 51 E HN 0.371 nan 8.360 nan 0.000 0.458 52 K N 0.593 120.922 120.400 -0.118 0.000 2.148 52 K HA -0.092 4.227 4.320 -0.002 0.000 0.204 52 K C 2.165 178.699 176.600 -0.110 0.000 1.050 52 K CA 0.775 56.999 56.287 -0.104 0.000 0.942 52 K CB -0.252 32.175 32.500 -0.121 0.000 0.724 52 K HN 0.229 nan 8.250 nan 0.000 0.446 53 L N 0.438 121.566 121.223 -0.157 0.000 2.027 53 L HA -0.121 4.218 4.340 -0.002 0.000 0.206 53 L C 2.602 179.526 176.870 0.090 0.000 1.074 53 L CA 1.163 55.905 54.840 -0.162 0.000 0.745 53 L CB -0.744 41.160 42.059 -0.258 0.000 0.898 53 L HN 0.078 nan 8.230 nan 0.000 0.433 54 A N 0.175 123.029 122.820 0.056 0.000 1.917 54 A HA -0.256 4.063 4.320 -0.002 0.000 0.219 54 A C 2.156 179.784 177.584 0.073 0.000 1.182 54 A CA 1.952 54.038 52.037 0.082 0.000 0.633 54 A CB -0.505 18.515 19.000 0.034 0.000 0.819 54 A HN 0.479 nan 8.150 nan 0.000 0.448 55 E N -0.457 119.764 120.200 0.034 0.000 2.051 55 E HA -0.097 4.252 4.350 -0.002 0.000 0.192 55 E C 2.251 178.886 176.600 0.059 0.000 0.991 55 E CA 0.949 57.367 56.400 0.030 0.000 0.799 55 E CB -0.298 29.402 29.700 -0.000 0.000 0.748 55 E HN 0.622 nan 8.360 nan 0.000 0.449 56 A N 0.895 123.764 122.820 0.082 0.000 2.125 56 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 56 A C 1.984 179.673 177.584 0.176 0.000 1.156 56 A CA 0.832 52.949 52.037 0.134 0.000 0.671 56 A CB -0.381 18.723 19.000 0.173 0.000 0.794 56 A HN 0.144 nan 8.150 nan 0.000 0.459 57 L N -1.205 120.126 121.223 0.181 0.000 2.591 57 L HA 0.177 4.516 4.340 -0.002 0.000 0.228 57 L C 1.533 178.449 176.870 0.076 0.000 1.133 57 L CA 0.445 55.360 54.840 0.124 0.000 0.880 57 L CB -0.321 41.819 42.059 0.135 0.000 1.033 57 L HN 0.542 nan 8.230 nan 0.000 0.450 58 G N 0.529 109.370 108.800 0.068 0.000 2.198 58 G HA2 -0.054 3.904 3.960 -0.002 0.000 0.257 58 G HA3 -0.054 3.904 3.960 -0.002 0.000 0.257 58 G C 0.515 175.444 174.900 0.049 0.000 1.042 58 G CA 0.130 45.259 45.100 0.048 0.000 0.791 58 G HN 0.828 nan 8.290 nan 0.000 0.502 59 G N -2.040 106.795 108.800 0.058 0.000 3.069 59 G HA2 0.586 4.545 3.960 -0.002 0.000 0.686 59 G HA3 0.586 4.545 3.960 -0.002 0.000 0.686 59 G C -0.275 174.677 174.900 0.085 0.000 1.161 59 G CA 0.789 45.925 45.100 0.060 0.000 0.804 59 G HN 2.612 nan 8.290 nan 0.000 0.608 60 A N 2.329 125.204 122.820 0.090 0.000 2.532 60 A HA 0.754 5.073 4.320 -0.002 0.000 0.296 60 A C -0.124 177.517 177.584 0.095 0.000 1.058 60 A CA -0.612 51.502 52.037 0.128 0.000 0.729 60 A CB 0.948 20.034 19.000 0.143 0.000 1.285 60 A HN 1.576 nan 8.150 nan 0.000 0.396 61 L N 1.852 123.148 121.223 0.122 0.000 2.483 61 L HA 0.325 4.664 4.340 -0.002 0.000 0.276 61 L C -0.388 176.459 176.870 -0.037 0.000 1.213 61 L CA 0.218 55.056 54.840 -0.004 0.000 0.843 61 L CB 0.333 42.413 42.059 0.034 0.000 1.107 61 L HN 0.610 nan 8.230 nan 0.000 0.487 62 L N 2.713 123.767 121.223 -0.282 0.000 2.386 62 L HA 0.575 4.914 4.340 -0.002 0.000 0.271 62 L C -1.090 175.459 176.870 -0.534 0.000 0.993 62 L CA -0.407 54.350 54.840 -0.138 0.000 0.819 62 L CB 1.872 43.952 42.059 0.037 0.000 1.294 62 L HN 0.347 nan 8.230 nan 0.000 0.414 63 F N 0.938 120.890 119.950 0.004 0.000 2.591 63 F HA 0.523 5.048 4.527 -0.003 0.000 0.309 63 F C -0.094 175.404 175.800 -0.502 0.000 1.098 63 F CA -0.661 57.231 58.000 -0.181 0.000 0.937 63 F CB 2.095 40.967 39.000 -0.214 0.000 1.250 63 F HN 0.333 nan 8.300 nan 0.000 0.447 64 R N 2.145 122.372 120.500 -0.455 0.000 2.346 64 R HA 0.886 5.225 4.340 -0.002 0.000 0.311 64 R C -1.510 174.597 176.300 -0.320 0.000 0.983 64 R CA -0.484 55.153 56.100 -0.772 0.000 0.880 64 R CB 1.249 31.163 30.300 -0.642 0.000 1.100 64 R HN 0.845 nan 8.270 nan 0.000 0.453 65 A N 3.956 126.613 122.820 -0.273 0.000 2.500 65 A HA 0.190 4.508 4.320 -0.002 0.000 0.291 65 A C -1.791 175.742 177.584 -0.085 0.000 1.048 65 A CA -0.847 51.114 52.037 -0.128 0.000 0.791 65 A CB 1.492 20.435 19.000 -0.095 0.000 1.309 65 A HN 0.750 nan 8.150 nan 0.000 0.397 66 D N 2.775 123.144 120.400 -0.052 0.000 2.274 66 D HA 0.290 4.928 4.640 -0.002 0.000 0.239 66 D C 1.393 177.698 176.300 0.009 0.000 1.104 66 D CA 0.115 54.098 54.000 -0.029 0.000 0.840 66 D CB 1.844 42.624 40.800 -0.035 0.000 1.100 66 D HN 0.696 nan 8.370 nan 0.000 0.477 67 V N 2.074 122.007 119.914 0.031 0.000 3.241 67 V HA -0.096 4.022 4.120 -0.002 0.000 0.269 67 V C 1.693 177.845 176.094 0.096 0.000 1.151 67 V CA 1.747 64.091 62.300 0.073 0.000 1.158 67 V CB -1.381 30.501 31.823 0.098 0.000 0.764 67 V HN 0.665 nan 8.190 nan 0.000 0.508 68 T N -3.096 111.500 114.554 0.071 0.000 3.113 68 T HA 0.107 4.456 4.350 -0.002 0.000 0.256 68 T C 0.808 175.547 174.700 0.065 0.000 1.131 68 T CA 0.187 62.335 62.100 0.080 0.000 1.074 68 T CB -0.184 68.716 68.868 0.053 0.000 0.944 68 T HN 0.524 nan 8.240 nan 0.000 0.516 69 Q N 1.696 121.527 119.800 0.052 0.000 2.425 69 Q HA 0.298 4.636 4.340 -0.002 0.000 0.254 69 Q C -0.159 175.872 176.000 0.052 0.000 1.032 69 Q CA -0.387 55.440 55.803 0.040 0.000 0.798 69 Q CB 1.578 30.328 28.738 0.019 0.000 1.210 69 Q HN 0.297 nan 8.270 nan 0.000 0.491 70 D N 1.496 121.933 120.400 0.061 0.000 2.182 70 D HA -0.172 4.466 4.640 -0.002 0.000 0.201 70 D C 0.937 177.267 176.300 0.051 0.000 0.986 70 D CA 1.294 55.334 54.000 0.066 0.000 0.847 70 D CB 0.624 41.464 40.800 0.066 0.000 0.942 70 D HN 0.567 nan 8.370 nan 0.000 0.467 71 E N 0.543 120.765 120.200 0.037 0.000 2.107 71 E HA -0.103 4.245 4.350 -0.002 0.000 0.191 71 E C 1.936 178.552 176.600 0.027 0.000 0.982 71 E CA 0.435 56.852 56.400 0.029 0.000 0.809 71 E CB 0.048 29.760 29.700 0.020 0.000 0.756 71 E HN 0.404 nan 8.360 nan 0.000 0.459 72 E N 0.809 121.022 120.200 0.022 0.000 2.110 72 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 72 E C 2.213 178.826 176.600 0.022 0.000 0.988 72 E CA 0.691 57.097 56.400 0.009 0.000 0.804 72 E CB -0.029 29.667 29.700 -0.007 0.000 0.745 72 E HN 0.252 nan 8.360 nan 0.000 0.458 73 L N 1.167 122.425 121.223 0.058 0.000 2.056 73 L HA -0.189 4.150 4.340 -0.002 0.000 0.207 73 L C 2.035 179.007 176.870 0.170 0.000 1.078 73 L CA 0.904 55.819 54.840 0.126 0.000 0.749 73 L CB -0.403 41.741 42.059 0.141 0.000 0.901 73 L HN 0.051 nan 8.230 nan 0.000 0.433 74 D N 0.492 120.953 120.400 0.102 0.000 2.104 74 D HA -0.196 4.442 4.640 -0.002 0.000 0.194 74 D C 2.222 178.564 176.300 0.070 0.000 0.994 74 D CA 1.666 55.718 54.000 0.086 0.000 0.830 74 D CB -0.104 40.724 40.800 0.047 0.000 0.959 74 D HN 0.314 nan 8.370 nan 0.000 0.452 75 A N 0.647 123.488 122.820 0.036 0.000 1.902 75 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 75 A C 2.174 179.732 177.584 -0.042 0.000 1.181 75 A CA 1.188 53.231 52.037 0.010 0.000 0.623 75 A CB -0.725 18.282 19.000 0.012 0.000 0.818 75 A HN 0.265 nan 8.150 nan 0.000 0.443 76 L N -1.450 119.720 121.223 -0.087 0.000 2.017 76 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 76 L C 2.121 178.665 176.870 -0.543 0.000 1.073 76 L CA 2.111 56.754 54.840 -0.329 0.000 0.745 76 L CB -0.759 41.086 42.059 -0.357 0.000 0.894 76 L HN 0.323 nan 8.230 nan 0.000 0.432 77 F N -0.235 119.589 119.950 -0.209 0.000 2.325 77 F HA 0.036 4.561 4.527 -0.003 0.000 0.299 77 F C 2.444 178.145 175.800 -0.165 0.000 1.090 77 F CA 0.900 58.782 58.000 -0.196 0.000 1.392 77 F CB -0.933 37.993 39.000 -0.123 0.000 1.053 77 F HN 0.207 nan 8.300 nan 0.000 0.521 78 A N 0.386 123.211 122.820 0.010 0.000 1.877 78 A HA -0.093 4.225 4.320 -0.002 0.000 0.216 78 A C 2.586 180.127 177.584 -0.072 0.000 1.186 78 A CA 1.867 53.895 52.037 -0.014 0.000 0.620 78 A CB -1.552 17.451 19.000 0.005 0.000 0.822 78 A HN 0.388 nan 8.150 nan 0.000 0.443 79 G N -0.689 108.024 108.800 -0.144 0.000 2.418 79 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.217 79 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.217 79 G C 1.520 176.220 174.900 -0.335 0.000 1.158 79 G CA 1.234 46.261 45.100 -0.121 0.000 0.771 79 G HN 0.317 nan 8.290 nan 0.000 0.545 80 V N 0.902 120.412 119.914 -0.674 0.000 2.295 80 V HA -0.159 3.960 4.120 -0.002 0.000 0.246 80 V C 2.685 178.624 176.094 -0.259 0.000 1.049 80 V CA 2.306 64.221 62.300 -0.642 0.000 1.024 80 V CB -0.399 31.042 31.823 -0.636 0.000 0.648 80 V HN 0.473 nan 8.190 nan 0.000 0.447 81 K N 0.244 120.573 120.400 -0.118 0.000 2.032 81 K HA -0.297 4.022 4.320 -0.002 0.000 0.209 81 K C 2.177 178.780 176.600 0.005 0.000 1.048 81 K CA 2.247 58.530 56.287 -0.007 0.000 0.927 81 K CB -0.153 32.357 32.500 0.017 0.000 0.712 81 K HN 0.458 nan 8.250 nan 0.000 0.441 82 E N 0.405 120.596 120.200 -0.016 0.000 2.051 82 E HA -0.146 4.202 4.350 -0.002 0.000 0.192 82 E C 1.658 178.273 176.600 0.027 0.000 0.991 82 E CA 1.695 58.102 56.400 0.011 0.000 0.799 82 E CB -0.285 29.423 29.700 0.014 0.000 0.748 82 E HN 0.409 nan 8.360 nan 0.000 0.449 83 A N -0.709 122.100 122.820 -0.018 0.000 1.898 83 A HA -0.050 4.268 4.320 -0.002 0.000 0.216 83 A C 1.676 179.381 177.584 0.201 0.000 1.181 83 A CA 1.369 53.403 52.037 -0.005 0.000 0.620 83 A CB -0.384 18.503 19.000 -0.189 0.000 0.819 83 A HN 0.374 nan 8.150 nan 0.000 0.442 84 F N -2.115 117.850 119.950 0.024 0.000 2.727 84 F HA 0.347 4.872 4.527 -0.002 0.000 0.302 84 F C 2.057 177.855 175.800 -0.004 0.000 1.107 84 F CA -0.065 57.939 58.000 0.007 0.000 1.277 84 F CB -0.463 38.532 39.000 -0.008 0.000 1.079 84 F HN 0.380 nan 8.300 nan 0.000 0.594 85 G N 0.424 109.329 108.800 0.176 0.000 2.257 85 G HA2 -0.077 3.881 3.960 -0.002 0.000 0.267 85 G HA3 -0.077 3.881 3.960 -0.002 0.000 0.267 85 G C 0.701 175.648 174.900 0.078 0.000 0.984 85 G CA 0.465 45.622 45.100 0.095 0.000 0.626 85 G HN 0.944 nan 8.290 nan 0.000 0.540 86 G N -1.845 107.021 108.800 0.111 0.000 2.342 86 G HA2 0.638 4.596 3.960 -0.002 0.000 0.297 86 G HA3 0.638 4.596 3.960 -0.002 0.000 0.297 86 G C -2.193 172.760 174.900 0.089 0.000 1.313 86 G CA 0.057 45.198 45.100 0.068 0.000 0.830 86 G HN 1.273 nan 8.290 nan 0.000 0.506 87 L N -0.251 120.990 121.223 0.030 0.000 2.472 87 L HA 0.650 4.989 4.340 -0.002 0.000 0.260 87 L C -0.210 176.594 176.870 -0.110 0.000 0.963 87 L CA -0.568 54.278 54.840 0.010 0.000 0.829 87 L CB 2.256 44.374 42.059 0.100 0.000 1.348 87 L HN 0.658 nan 8.230 nan 0.000 0.408 88 D N 1.753 121.989 120.400 -0.274 0.000 2.525 88 D HA 0.093 4.731 4.640 -0.002 0.000 0.248 88 D C -0.762 175.274 176.300 -0.440 0.000 1.000 88 D CA 1.101 54.788 54.000 -0.520 0.000 0.923 88 D CB 0.677 40.875 40.800 -1.004 0.000 1.101 88 D HN 0.275 nan 8.370 nan 0.000 0.493 89 Y N 0.373 120.689 120.300 0.027 0.000 2.425 89 Y HA 0.536 5.085 4.550 -0.003 0.000 0.344 89 Y C -0.511 175.429 175.900 0.068 0.000 0.969 89 Y CA -1.292 56.828 58.100 0.033 0.000 1.052 89 Y CB 1.726 40.196 38.460 0.016 0.000 1.215 89 Y HN -0.241 nan 8.280 nan 0.000 0.451 90 L N 3.383 124.748 121.223 0.238 0.000 2.376 90 L HA 0.789 5.128 4.340 -0.002 0.000 0.275 90 L C -1.603 175.367 176.870 0.168 0.000 0.987 90 L CA -0.670 54.286 54.840 0.193 0.000 0.828 90 L CB 1.573 43.743 42.059 0.186 0.000 1.249 90 L HN 0.431 nan 8.230 nan 0.000 0.409 91 V N 4.870 124.877 119.914 0.156 0.000 2.370 91 V HA 0.347 4.465 4.120 -0.002 0.000 0.283 91 V C -0.319 175.874 176.094 0.165 0.000 1.023 91 V CA -0.550 61.831 62.300 0.135 0.000 0.857 91 V CB 1.101 32.982 31.823 0.096 0.000 0.985 91 V HN 0.771 nan 8.190 nan 0.000 0.443 92 H N 5.265 124.375 119.070 0.067 0.000 2.661 92 H HA 0.596 5.151 4.556 -0.003 0.000 0.290 92 H C -0.238 175.126 175.328 0.060 0.000 1.082 92 H CA -0.361 55.724 56.048 0.062 0.000 1.234 92 H CB 1.469 31.262 29.762 0.051 0.000 1.387 92 H HN 0.695 nan 8.280 nan 0.000 0.476 93 A N 7.668 130.367 122.820 -0.203 0.000 3.113 93 A HA 0.348 4.666 4.320 -0.002 0.000 0.307 93 A C -0.462 177.006 177.584 -0.193 0.000 1.025 93 A CA -0.442 51.514 52.037 -0.136 0.000 1.012 93 A CB -0.371 18.622 19.000 -0.012 0.000 1.085 93 A HN 0.604 nan 8.150 nan 0.000 0.519 94 I N 0.848 121.167 120.570 -0.419 0.000 2.436 94 I HA 0.681 4.850 4.170 -0.002 0.000 0.289 94 I C 0.075 176.117 176.117 -0.126 0.000 1.010 94 I CA -0.371 60.779 61.300 -0.251 0.000 1.098 94 I CB 2.109 39.954 38.000 -0.258 0.000 1.266 94 I HN 0.373 nan 8.210 nan 0.000 0.434 95 A N 5.844 128.667 122.820 0.006 0.000 2.594 95 A HA 0.896 5.215 4.320 -0.002 0.000 0.295 95 A C -1.802 175.882 177.584 0.165 0.000 1.071 95 A CA -0.436 51.640 52.037 0.066 0.000 0.685 95 A CB 1.917 20.942 19.000 0.042 0.000 1.285 95 A HN 0.565 nan 8.150 nan 0.000 0.405 96 F N 0.129 120.060 119.950 -0.032 0.000 2.672 96 F HA 0.692 5.216 4.527 -0.005 0.000 0.311 96 F C -0.772 174.996 175.800 -0.053 0.000 1.113 96 F CA 0.305 58.284 58.000 -0.035 0.000 0.996 96 F CB 1.643 40.633 39.000 -0.016 0.000 1.286 96 F HN 1.343 nan 8.300 nan 0.000 0.441 97 A N 5.214 127.341 122.820 -1.154 0.000 2.488 97 A HA 0.798 5.117 4.320 -0.002 0.000 0.298 97 A C -3.112 173.776 177.584 -1.159 0.000 1.044 97 A CA -1.782 49.719 52.037 -0.893 0.000 0.693 97 A CB 1.553 20.277 19.000 -0.459 0.000 1.272 97 A HN 0.411 nan 8.150 nan 0.000 0.402 98 P HA 0.048 nan 4.420 nan 0.000 0.265 98 P C 0.996 178.170 177.300 -0.211 0.000 1.187 98 P CA -0.068 62.864 63.100 -0.279 0.000 0.766 98 P CB 0.517 32.199 31.700 -0.031 0.000 0.820 99 R N 2.892 123.335 120.500 -0.094 0.000 2.103 99 R HA -0.240 4.099 4.340 -0.002 0.000 0.242 99 R C 1.546 177.827 176.300 -0.031 0.000 1.142 99 R CA 1.971 58.041 56.100 -0.051 0.000 0.960 99 R CB -0.195 30.111 30.300 0.009 0.000 0.858 99 R HN 0.517 nan 8.270 nan 0.000 0.439 100 E N -0.446 119.747 120.200 -0.012 0.000 2.110 100 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 100 E C 1.881 178.480 176.600 -0.002 0.000 0.988 100 E CA 1.232 57.633 56.400 0.002 0.000 0.804 100 E CB -0.085 29.624 29.700 0.015 0.000 0.745 100 E HN 0.494 nan 8.360 nan 0.000 0.458 101 A N 0.534 123.342 122.820 -0.020 0.000 1.972 101 A HA -0.174 4.144 4.320 -0.002 0.000 0.219 101 A C 1.993 179.573 177.584 -0.006 0.000 1.169 101 A CA 1.249 53.281 52.037 -0.007 0.000 0.635 101 A CB -0.177 18.805 19.000 -0.031 0.000 0.810 101 A HN 0.162 nan 8.150 nan 0.000 0.446 102 M N -0.951 118.621 119.600 -0.046 0.000 2.514 102 M HA 0.086 4.564 4.480 -0.002 0.000 0.258 102 M C 1.472 177.777 176.300 0.008 0.000 1.119 102 M CA 0.768 56.046 55.300 -0.036 0.000 1.111 102 M CB -0.913 31.637 32.600 -0.083 0.000 1.390 102 M HN 0.506 nan 8.290 nan 0.000 0.475 103 E N -0.070 120.137 120.200 0.011 0.000 2.216 103 E HA 0.108 4.457 4.350 -0.002 0.000 0.192 103 E C 1.393 178.014 176.600 0.036 0.000 0.973 103 E CA 0.295 56.709 56.400 0.025 0.000 0.851 103 E CB 0.340 30.051 29.700 0.018 0.000 0.804 103 E HN 0.434 nan 8.360 nan 0.000 0.477 104 G N 0.618 109.440 108.800 0.037 0.000 2.531 104 G HA2 0.275 4.233 3.960 -0.002 0.000 0.253 104 G HA3 0.275 4.233 3.960 -0.002 0.000 0.253 104 G C -0.211 174.728 174.900 0.065 0.000 1.439 104 G CA -0.596 44.530 45.100 0.044 0.000 1.056 104 G HN -0.036 nan 8.290 nan 0.000 0.555 105 R N -1.328 119.211 120.500 0.065 0.000 2.500 105 R HA 0.209 4.547 4.340 -0.002 0.000 0.275 105 R C 0.767 177.144 176.300 0.127 0.000 1.051 105 R CA -0.595 55.561 56.100 0.095 0.000 1.088 105 R CB 0.905 31.248 30.300 0.071 0.000 1.063 105 R HN 0.590 nan 8.270 nan 0.000 0.511 106 Y N 2.144 122.478 120.300 0.057 0.000 2.165 106 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 106 Y C 1.851 177.800 175.900 0.082 0.000 1.155 106 Y CA 1.536 59.682 58.100 0.078 0.000 1.164 106 Y CB -0.128 38.386 38.460 0.089 0.000 0.978 106 Y HN 0.647 nan 8.280 nan 0.000 0.513 107 I N 0.011 120.560 120.570 -0.035 0.000 2.567 107 I HA -0.270 3.898 4.170 -0.002 0.000 0.257 107 I C 0.846 176.879 176.117 -0.141 0.000 1.184 107 I CA 1.759 62.979 61.300 -0.133 0.000 1.451 107 I CB -0.235 37.757 38.000 -0.014 0.000 1.089 107 I HN 0.213 nan 8.210 nan 0.000 0.441 108 D N 0.588 120.941 120.400 -0.078 0.000 2.328 108 D HA 0.040 4.678 4.640 -0.002 0.000 0.221 108 D C 0.430 176.696 176.300 -0.056 0.000 1.072 108 D CA 0.233 54.200 54.000 -0.055 0.000 0.850 108 D CB -0.066 40.726 40.800 -0.014 0.000 0.922 108 D HN 0.235 nan 8.370 nan 0.000 0.516 109 T N 1.927 116.425 114.554 -0.093 0.000 2.831 109 T HA 0.059 4.408 4.350 -0.002 0.000 0.291 109 T C 0.871 175.559 174.700 -0.020 0.000 0.981 109 T CA -0.078 62.008 62.100 -0.023 0.000 1.174 109 T CB 0.761 69.653 68.868 0.041 0.000 0.929 109 T HN -0.012 nan 8.240 nan 0.000 0.532 110 R N 2.116 122.627 120.500 0.019 0.000 2.594 110 R HA 0.170 4.509 4.340 -0.002 0.000 0.272 110 R C 1.887 178.217 176.300 0.049 0.000 1.074 110 R CA -0.620 55.489 56.100 0.015 0.000 1.105 110 R CB 0.670 30.986 30.300 0.027 0.000 1.008 110 R HN 0.637 nan 8.270 nan 0.000 0.472 111 R N 1.555 122.058 120.500 0.006 0.000 2.112 111 R HA -0.256 4.083 4.340 -0.002 0.000 0.242 111 R C 1.418 177.783 176.300 0.110 0.000 1.137 111 R CA 1.833 57.941 56.100 0.014 0.000 0.944 111 R CB 0.086 30.367 30.300 -0.032 0.000 0.857 111 R HN 0.568 nan 8.270 nan 0.000 0.435 112 Q N 0.299 120.150 119.800 0.085 0.000 2.172 112 Q HA -0.109 4.230 4.340 -0.002 0.000 0.200 112 Q C 1.612 177.692 176.000 0.132 0.000 0.964 112 Q CA 1.247 57.112 55.803 0.103 0.000 0.855 112 Q CB -0.126 28.653 28.738 0.069 0.000 0.918 112 Q HN 0.462 nan 8.270 nan 0.000 0.444 113 D N -0.353 120.123 120.400 0.127 0.000 2.097 113 D HA -0.152 4.487 4.640 -0.002 0.000 0.197 113 D C 1.549 177.938 176.300 0.148 0.000 0.984 113 D CA 0.644 54.714 54.000 0.116 0.000 0.826 113 D CB -0.456 40.392 40.800 0.080 0.000 0.973 113 D HN 0.296 nan 8.370 nan 0.000 0.460 114 W N 1.487 122.788 121.300 0.003 0.000 2.332 114 W HA -0.174 4.484 4.660 -0.003 0.000 0.321 114 W C 2.160 178.700 176.519 0.035 0.000 1.219 114 W CA 1.351 58.707 57.345 0.018 0.000 1.277 114 W CB -0.400 29.059 29.460 -0.002 0.000 1.161 114 W HN -0.087 nan 8.180 nan 0.000 0.476 115 L N -0.073 121.438 121.223 0.479 0.000 2.042 115 L HA -0.255 4.083 4.340 -0.002 0.000 0.210 115 L C 2.456 179.403 176.870 0.130 0.000 1.076 115 L CA 1.215 56.249 54.840 0.324 0.000 0.749 115 L CB -1.237 40.981 42.059 0.265 0.000 0.893 115 L HN 0.147 nan 8.230 nan 0.000 0.432 116 L N 0.081 121.378 121.223 0.123 0.000 2.046 116 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 116 L C 2.658 179.584 176.870 0.094 0.000 1.077 116 L CA 1.993 56.906 54.840 0.122 0.000 0.747 116 L CB -0.739 41.421 42.059 0.168 0.000 0.896 116 L HN 0.157 nan 8.230 nan 0.000 0.432 117 A N -0.588 122.231 122.820 -0.002 0.000 1.883 117 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 117 A C 2.187 179.700 177.584 -0.119 0.000 1.186 117 A CA 1.979 53.955 52.037 -0.101 0.000 0.624 117 A CB -0.885 17.976 19.000 -0.231 0.000 0.822 117 A HN 0.424 nan 8.150 nan 0.000 0.444 118 L N -0.471 120.623 121.223 -0.215 0.000 2.093 118 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 118 L C 2.499 179.373 176.870 0.007 0.000 1.085 118 L CA 2.180 56.906 54.840 -0.191 0.000 0.755 118 L CB -1.296 40.547 42.059 -0.361 0.000 0.904 118 L HN 0.671 nan 8.230 nan 0.000 0.435 119 E N -0.212 120.022 120.200 0.057 0.000 2.051 119 E HA -0.179 4.169 4.350 -0.002 0.000 0.192 119 E C 2.171 178.884 176.600 0.188 0.000 0.991 119 E CA 1.516 58.007 56.400 0.151 0.000 0.799 119 E CB 0.256 30.025 29.700 0.115 0.000 0.748 119 E HN 0.243 nan 8.360 nan 0.000 0.449 120 V N 0.329 120.333 119.914 0.150 0.000 2.488 120 V HA -0.139 3.979 4.120 -0.002 0.000 0.246 120 V C 2.144 178.334 176.094 0.160 0.000 1.046 120 V CA 1.810 64.206 62.300 0.161 0.000 1.053 120 V CB 0.024 31.963 31.823 0.194 0.000 0.679 120 V HN 0.202 nan 8.190 nan 0.000 0.458 121 S N -0.644 115.127 115.700 0.119 0.000 2.486 121 S HA 0.330 4.799 4.470 -0.002 0.000 0.220 121 S C 1.700 176.385 174.600 0.142 0.000 1.011 121 S CA 0.810 59.078 58.200 0.113 0.000 0.921 121 S CB 0.525 63.744 63.200 0.031 0.000 0.785 121 S HN 0.607 nan 8.310 nan 0.000 0.517 122 A N -0.072 122.809 122.820 0.101 0.000 1.989 122 A HA 0.329 4.648 4.320 -0.002 0.000 0.201 122 A C 1.612 179.229 177.584 0.056 0.000 1.720 122 A CA -0.012 52.067 52.037 0.069 0.000 0.956 122 A CB -0.977 18.045 19.000 0.036 0.000 1.094 122 A HN 0.337 nan 8.150 nan 0.000 0.561 123 Y N 2.823 123.128 120.300 0.008 0.000 2.207 123 Y HA -0.258 4.293 4.550 0.001 0.000 0.287 123 Y C 2.722 178.624 175.900 0.004 0.000 1.156 123 Y CA 1.969 60.071 58.100 0.003 0.000 1.182 123 Y CB -0.330 38.139 38.460 0.016 0.000 0.979 123 Y HN 0.411 nan 8.280 nan 0.000 0.521 124 S N -0.260 115.395 115.700 -0.076 0.000 2.402 124 S HA -0.256 4.212 4.470 -0.002 0.000 0.233 124 S C 1.983 176.438 174.600 -0.242 0.000 1.030 124 S CA 1.422 59.572 58.200 -0.083 0.000 1.003 124 S CB -1.151 62.173 63.200 0.206 0.000 0.813 124 S HN 0.473 nan 8.310 nan 0.000 0.477 125 L N 1.766 122.734 121.223 -0.424 0.000 2.046 125 L HA 0.041 4.379 4.340 -0.002 0.000 0.208 125 L C 2.456 179.096 176.870 -0.385 0.000 1.077 125 L CA 1.402 55.867 54.840 -0.626 0.000 0.747 125 L CB -0.681 41.005 42.059 -0.620 0.000 0.896 125 L HN 0.241 nan 8.230 nan 0.000 0.432 126 V N 0.009 119.676 119.914 -0.413 0.000 2.307 126 V HA -0.256 3.863 4.120 -0.002 0.000 0.245 126 V C 2.802 178.636 176.094 -0.435 0.000 1.045 126 V CA 1.577 63.648 62.300 -0.381 0.000 1.024 126 V CB -1.461 30.147 31.823 -0.358 0.000 0.651 126 V HN 0.586 nan 8.190 nan 0.000 0.449 127 A N 0.687 123.108 122.820 -0.666 0.000 1.908 127 A HA -0.173 4.145 4.320 -0.002 0.000 0.218 127 A C 2.405 179.836 177.584 -0.255 0.000 1.181 127 A CA 2.484 54.268 52.037 -0.421 0.000 0.627 127 A CB -0.796 17.984 19.000 -0.367 0.000 0.818 127 A HN 0.650 nan 8.150 nan 0.000 0.445 128 V N -2.684 117.111 119.914 -0.198 0.000 2.453 128 V HA 0.076 4.194 4.120 -0.002 0.000 0.247 128 V C 2.519 178.444 176.094 -0.281 0.000 1.048 128 V CA 1.557 63.772 62.300 -0.141 0.000 1.049 128 V CB -1.399 30.507 31.823 0.139 0.000 0.672 128 V HN 0.509 nan 8.190 nan 0.000 0.457 129 A N 0.802 123.491 122.820 -0.218 0.000 1.883 129 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 129 A C 2.505 179.950 177.584 -0.231 0.000 1.186 129 A CA 2.218 54.142 52.037 -0.189 0.000 0.624 129 A CB -0.759 18.155 19.000 -0.143 0.000 0.822 129 A HN 0.573 nan 8.150 nan 0.000 0.444 130 R N -0.509 119.851 120.500 -0.233 0.000 2.096 130 R HA -0.168 4.171 4.340 -0.002 0.000 0.240 130 R C 2.427 178.555 176.300 -0.286 0.000 1.139 130 R CA 1.947 57.924 56.100 -0.206 0.000 0.952 130 R CB -0.226 29.980 30.300 -0.157 0.000 0.854 130 R HN 0.545 nan 8.270 nan 0.000 0.436 131 R N -0.673 119.546 120.500 -0.467 0.000 2.115 131 R HA -0.005 4.333 4.340 -0.002 0.000 0.226 131 R C 2.217 178.031 176.300 -0.809 0.000 1.100 131 R CA 1.103 56.798 56.100 -0.675 0.000 0.980 131 R CB -0.129 29.588 30.300 -0.970 0.000 0.875 131 R HN 0.243 nan 8.270 nan 0.000 0.445 132 A N 1.034 123.355 122.820 -0.832 0.000 2.014 132 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 132 A C 1.976 179.462 177.584 -0.164 0.000 1.163 132 A CA 0.996 52.804 52.037 -0.382 0.000 0.652 132 A CB -0.290 18.630 19.000 -0.132 0.000 0.808 132 A HN 0.382 nan 8.150 nan 0.000 0.449 133 E N 0.358 120.451 120.200 -0.179 0.000 2.065 133 E HA -0.195 4.153 4.350 -0.002 0.000 0.201 133 E C -0.656 175.899 176.600 -0.076 0.000 1.016 133 E CA 1.786 58.122 56.400 -0.107 0.000 0.818 133 E CB -0.631 29.004 29.700 -0.108 0.000 0.749 133 E HN 0.497 nan 8.360 nan 0.000 0.453 134 P HA -0.109 nan 4.420 nan 0.000 0.226 134 P C 1.283 178.567 177.300 -0.026 0.000 1.153 134 P CA 0.995 64.066 63.100 -0.049 0.000 0.777 134 P CB -0.013 31.657 31.700 -0.048 0.000 0.794 135 L N -1.571 119.642 121.223 -0.016 0.000 2.375 135 L HA 0.104 4.443 4.340 -0.002 0.000 0.215 135 L C 1.331 178.206 176.870 0.009 0.000 1.108 135 L CA 0.012 54.864 54.840 0.020 0.000 0.830 135 L CB -0.332 41.774 42.059 0.079 0.000 0.959 135 L HN -0.084 nan 8.230 nan 0.000 0.457 136 L N 1.123 122.341 121.223 -0.008 0.000 2.360 136 L HA 0.146 4.484 4.340 -0.002 0.000 0.276 136 L C 0.487 177.339 176.870 -0.030 0.000 1.121 136 L CA 0.098 54.929 54.840 -0.015 0.000 0.845 136 L CB 0.526 42.577 42.059 -0.013 0.000 1.143 136 L HN 0.135 nan 8.230 nan 0.000 0.452 137 R N 2.575 123.047 120.500 -0.047 0.000 2.528 137 R HA 0.248 4.587 4.340 -0.002 0.000 0.271 137 R C -0.268 176.007 176.300 -0.042 0.000 1.056 137 R CA -0.842 55.228 56.100 -0.050 0.000 1.117 137 R CB 0.729 30.985 30.300 -0.072 0.000 1.085 137 R HN 0.549 nan 8.270 nan 0.000 0.530 138 E N 0.131 120.311 120.200 -0.034 0.000 2.442 138 E HA -0.017 4.332 4.350 -0.002 0.000 0.262 138 E C 0.799 177.387 176.600 -0.021 0.000 1.004 138 E CA 0.982 57.367 56.400 -0.024 0.000 0.928 138 E CB 0.324 30.011 29.700 -0.021 0.000 0.937 138 E HN 0.874 nan 8.360 nan 0.000 0.446 139 G N 2.133 110.930 108.800 -0.005 0.000 2.199 139 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.254 139 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.254 139 G C 0.585 175.517 174.900 0.054 0.000 0.982 139 G CA -0.114 44.995 45.100 0.015 0.000 0.632 139 G HN 0.816 nan 8.290 nan 0.000 0.529 140 G N -0.538 108.280 108.800 0.029 0.000 2.621 140 G HA2 0.758 4.716 3.960 -0.002 0.000 0.271 140 G HA3 0.758 4.716 3.960 -0.002 0.000 0.271 140 G C 0.345 175.313 174.900 0.113 0.000 1.236 140 G CA 0.102 45.237 45.100 0.058 0.000 0.958 140 G HN 1.554 nan 8.290 nan 0.000 0.512 141 G N -1.585 107.320 108.800 0.175 0.000 2.632 141 G HA2 0.503 4.461 3.960 -0.002 0.000 0.292 141 G HA3 0.503 4.461 3.960 -0.002 0.000 0.292 141 G C -1.487 173.491 174.900 0.130 0.000 1.465 141 G CA -0.777 44.401 45.100 0.130 0.000 0.824 141 G HN 0.634 nan 8.290 nan 0.000 0.509 142 I N 0.644 121.259 120.570 0.075 0.000 2.465 142 I HA 0.598 4.767 4.170 -0.002 0.000 0.291 142 I C -0.577 175.573 176.117 0.056 0.000 1.014 142 I CA -1.272 60.071 61.300 0.073 0.000 1.093 142 I CB 2.095 40.121 38.000 0.042 0.000 1.267 142 I HN 0.341 nan 8.210 nan 0.000 0.431 143 V N 5.504 125.461 119.914 0.071 0.000 2.588 143 V HA 0.620 4.739 4.120 -0.002 0.000 0.304 143 V C -0.484 175.671 176.094 0.102 0.000 1.042 143 V CA 0.074 62.410 62.300 0.061 0.000 0.877 143 V CB 2.219 34.062 31.823 0.033 0.000 0.996 143 V HN 0.865 nan 8.190 nan 0.000 0.425 144 T N 5.916 120.532 114.554 0.103 0.000 2.927 144 T HA 0.759 5.108 4.350 -0.002 0.000 0.286 144 T C -1.139 173.628 174.700 0.112 0.000 1.040 144 T CA -0.551 61.652 62.100 0.172 0.000 1.010 144 T CB 1.415 70.424 68.868 0.236 0.000 1.177 144 T HN 0.603 nan 8.240 nan 0.000 0.546 145 L N 1.748 123.044 121.223 0.123 0.000 2.362 145 L HA 0.675 5.014 4.340 -0.002 0.000 0.275 145 L C 0.211 177.141 176.870 0.100 0.000 0.998 145 L CA -0.531 54.358 54.840 0.082 0.000 0.820 145 L CB 2.217 44.318 42.059 0.070 0.000 1.270 145 L HN 0.677 nan 8.230 nan 0.000 0.415 146 T N 0.734 115.333 114.554 0.076 0.000 2.669 146 T HA 0.649 4.998 4.350 -0.002 0.000 0.283 146 T C -2.005 172.792 174.700 0.162 0.000 1.019 146 T CA -0.337 61.829 62.100 0.109 0.000 1.039 146 T CB 1.437 70.330 68.868 0.043 0.000 1.374 146 T HN 0.399 nan 8.240 nan 0.000 0.523 147 Y N 0.255 120.562 120.300 0.013 0.000 2.552 147 Y HA 0.422 4.970 4.550 -0.003 0.000 0.337 147 Y C 0.012 175.948 175.900 0.059 0.000 1.094 147 Y CA -1.327 56.766 58.100 -0.013 0.000 1.028 147 Y CB 1.156 39.551 38.460 -0.107 0.000 1.321 147 Y HN 0.705 nan 8.280 nan 0.000 0.456 148 Y N 3.622 123.441 120.300 -0.802 0.000 2.365 148 Y HA -0.148 4.401 4.550 -0.002 0.000 0.287 148 Y C 1.869 177.556 175.900 -0.355 0.000 1.162 148 Y CA 2.151 59.996 58.100 -0.426 0.000 1.260 148 Y CB -0.658 37.573 38.460 -0.381 0.000 0.976 148 Y HN 0.697 nan 8.280 nan 0.000 0.548 149 A N -0.527 121.950 122.820 -0.573 0.000 2.125 149 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 149 A C 2.444 179.971 177.584 -0.096 0.000 1.156 149 A CA 1.640 53.505 52.037 -0.287 0.000 0.671 149 A CB -1.150 17.812 19.000 -0.063 0.000 0.794 149 A HN 0.602 nan 8.150 nan 0.000 0.459 150 S N -0.273 115.413 115.700 -0.024 0.000 2.383 150 S HA -0.242 4.227 4.470 -0.002 0.000 0.229 150 S C 1.799 176.376 174.600 -0.039 0.000 1.030 150 S CA 1.522 59.729 58.200 0.012 0.000 1.002 150 S CB -0.290 62.941 63.200 0.052 0.000 0.829 150 S HN 0.762 nan 8.310 nan 0.000 0.467 151 E N 0.660 120.799 120.200 -0.103 0.000 2.201 151 E HA 0.080 4.428 4.350 -0.002 0.000 0.193 151 E C -0.248 176.218 176.600 -0.223 0.000 0.957 151 E CA 0.427 56.764 56.400 -0.104 0.000 0.858 151 E CB 0.306 30.011 29.700 0.008 0.000 0.816 151 E HN 0.235 nan 8.360 nan 0.000 0.475 152 K N 0.682 120.815 120.400 -0.446 0.000 2.477 152 K HA 0.313 4.631 4.320 -0.002 0.000 0.255 152 K C -1.022 175.391 176.600 -0.313 0.000 0.952 152 K CA -0.880 55.160 56.287 -0.412 0.000 0.826 152 K CB 2.286 34.404 32.500 -0.637 0.000 1.331 152 K HN -0.124 nan 8.250 nan 0.000 0.437 153 V N 2.091 121.905 119.914 -0.166 0.000 2.446 153 V HA 0.087 4.205 4.120 -0.002 0.000 0.276 153 V C 0.054 176.119 176.094 -0.048 0.000 1.030 153 V CA -0.446 61.806 62.300 -0.081 0.000 1.033 153 V CB 0.692 32.495 31.823 -0.033 0.000 0.993 153 V HN 0.340 nan 8.190 nan 0.000 0.477 154 V N 8.345 128.259 119.914 -0.001 0.000 2.313 154 V HA 0.305 4.423 4.120 -0.002 0.000 0.278 154 V C -2.133 174.033 176.094 0.120 0.000 1.017 154 V CA -1.889 60.453 62.300 0.070 0.000 0.823 154 V CB 1.409 33.293 31.823 0.102 0.000 1.010 154 V HN 0.755 nan 8.190 nan 0.000 0.443 155 P HA 0.126 nan 4.420 nan 0.000 0.264 155 P C 0.538 177.916 177.300 0.131 0.000 1.183 155 P CA 0.155 63.316 63.100 0.101 0.000 0.763 155 P CB 0.244 31.993 31.700 0.081 0.000 0.807 156 K N -0.027 120.452 120.400 0.131 0.000 3.610 156 K HA -0.299 4.019 4.320 -0.002 0.000 0.283 156 K C 1.053 177.753 176.600 0.167 0.000 1.210 156 K CA 1.082 57.448 56.287 0.131 0.000 1.026 156 K CB -1.958 30.608 32.500 0.111 0.000 1.295 156 K HN 0.426 nan 8.250 nan 0.000 0.468 157 Y N 1.910 122.245 120.300 0.059 0.000 2.373 157 Y HA -0.174 4.375 4.550 -0.001 0.000 0.293 157 Y C 1.261 177.176 175.900 0.025 0.000 1.129 157 Y CA 1.936 60.068 58.100 0.054 0.000 1.226 157 Y CB 0.149 38.676 38.460 0.112 0.000 1.000 157 Y HN 0.241 nan 8.280 nan 0.000 0.549 158 N N -0.988 117.758 118.700 0.077 0.000 1.293 158 N HA -0.352 4.387 4.740 -0.002 0.000 0.140 158 N C 1.175 176.625 175.510 -0.099 0.000 0.753 158 N CA 2.011 55.080 53.050 0.032 0.000 0.979 158 N CB -1.587 36.983 38.487 0.139 0.000 1.228 158 N HN 0.252 nan 8.380 nan 0.000 0.509 159 V N 0.493 120.433 119.914 0.043 0.000 2.594 159 V HA -0.144 3.974 4.120 -0.002 0.000 0.253 159 V C 2.408 178.349 176.094 -0.255 0.000 1.069 159 V CA 2.626 64.913 62.300 -0.021 0.000 1.082 159 V CB -0.407 31.408 31.823 -0.013 0.000 0.680 159 V HN 0.522 nan 8.190 nan 0.000 0.469 160 M N 0.664 120.029 119.600 -0.391 0.000 2.213 160 M HA -0.035 4.444 4.480 -0.002 0.000 0.263 160 M C 2.066 178.197 176.300 -0.282 0.000 1.062 160 M CA 2.156 57.137 55.300 -0.532 0.000 1.105 160 M CB -0.864 31.087 32.600 -1.082 0.000 1.385 160 M HN 0.396 nan 8.290 nan 0.000 0.417 161 A N -0.235 122.524 122.820 -0.101 0.000 1.883 161 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 161 A C 2.019 179.610 177.584 0.011 0.000 1.186 161 A CA 1.990 54.142 52.037 0.191 0.000 0.624 161 A CB -0.952 18.138 19.000 0.151 0.000 0.822 161 A HN 0.489 nan 8.150 nan 0.000 0.444 162 I N 0.083 120.582 120.570 -0.118 0.000 2.202 162 I HA -0.186 3.983 4.170 -0.002 0.000 0.242 162 I C 2.897 178.956 176.117 -0.098 0.000 1.091 162 I CA 1.285 62.526 61.300 -0.100 0.000 1.368 162 I CB -0.667 37.282 38.000 -0.084 0.000 1.058 162 I HN 0.304 nan 8.210 nan 0.000 0.410 163 A N 0.217 122.937 122.820 -0.167 0.000 1.908 163 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 163 A C 2.270 179.845 177.584 -0.016 0.000 1.181 163 A CA 1.618 53.578 52.037 -0.128 0.000 0.627 163 A CB -0.450 18.455 19.000 -0.159 0.000 0.818 163 A HN 0.211 nan 8.150 nan 0.000 0.445 164 K N -0.017 120.407 120.400 0.039 0.000 2.097 164 K HA 0.009 4.327 4.320 -0.002 0.000 0.205 164 K C 2.183 178.825 176.600 0.070 0.000 1.050 164 K CA 1.297 57.644 56.287 0.099 0.000 0.938 164 K CB -0.949 31.673 32.500 0.204 0.000 0.718 164 K HN 0.470 nan 8.250 nan 0.000 0.442 165 A N 1.384 124.235 122.820 0.051 0.000 1.933 165 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 165 A C 2.400 180.013 177.584 0.049 0.000 1.175 165 A CA 1.995 54.060 52.037 0.048 0.000 0.628 165 A CB -0.539 18.484 19.000 0.037 0.000 0.814 165 A HN 0.285 nan 8.150 nan 0.000 0.444 166 A N -0.615 122.226 122.820 0.034 0.000 1.898 166 A HA 0.021 4.340 4.320 -0.002 0.000 0.216 166 A C 2.107 179.715 177.584 0.040 0.000 1.181 166 A CA 1.584 53.643 52.037 0.036 0.000 0.620 166 A CB -0.578 18.431 19.000 0.015 0.000 0.819 166 A HN 0.610 nan 8.150 nan 0.000 0.442 167 L N 0.150 121.398 121.223 0.041 0.000 2.046 167 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 167 L C 2.198 179.097 176.870 0.048 0.000 1.077 167 L CA 2.411 57.277 54.840 0.044 0.000 0.747 167 L CB -0.513 41.589 42.059 0.072 0.000 0.896 167 L HN 0.523 nan 8.230 nan 0.000 0.432 168 E N -0.775 119.459 120.200 0.057 0.000 2.072 168 E HA -0.145 4.204 4.350 -0.002 0.000 0.190 168 E C 2.166 178.815 176.600 0.081 0.000 0.982 168 E CA 0.955 57.391 56.400 0.059 0.000 0.803 168 E CB -0.281 29.452 29.700 0.055 0.000 0.755 168 E HN 0.634 nan 8.360 nan 0.000 0.453 169 A N 0.910 123.786 122.820 0.093 0.000 1.969 169 A HA -0.139 4.179 4.320 -0.002 0.000 0.218 169 A C 2.298 179.992 177.584 0.183 0.000 1.169 169 A CA 1.327 53.449 52.037 0.143 0.000 0.635 169 A CB -0.312 18.761 19.000 0.122 0.000 0.810 169 A HN 0.090 nan 8.150 nan 0.000 0.445 170 S N -0.363 115.401 115.700 0.107 0.000 2.368 170 S HA -0.136 4.333 4.470 -0.002 0.000 0.225 170 S C 1.886 176.549 174.600 0.106 0.000 1.030 170 S CA 1.360 59.616 58.200 0.092 0.000 0.999 170 S CB -0.475 62.737 63.200 0.020 0.000 0.844 170 S HN 0.344 nan 8.310 nan 0.000 0.459 171 V N 2.032 121.992 119.914 0.075 0.000 2.282 171 V HA -0.238 3.881 4.120 -0.002 0.000 0.249 171 V C 2.509 178.655 176.094 0.086 0.000 1.057 171 V CA 1.796 64.133 62.300 0.061 0.000 1.032 171 V CB -0.580 31.270 31.823 0.044 0.000 0.645 171 V HN 0.398 nan 8.190 nan 0.000 0.447 172 R N -1.621 118.946 120.500 0.111 0.000 2.066 172 R HA -0.148 4.190 4.340 -0.002 0.000 0.232 172 R C 2.313 178.656 176.300 0.071 0.000 1.131 172 R CA 1.917 58.063 56.100 0.077 0.000 0.955 172 R CB -0.451 29.885 30.300 0.060 0.000 0.851 172 R HN 0.524 nan 8.270 nan 0.000 0.432 173 Y N 0.837 121.186 120.300 0.081 0.000 2.242 173 Y HA -0.141 4.408 4.550 -0.001 0.000 0.291 173 Y C 2.221 178.198 175.900 0.128 0.000 1.137 173 Y CA 1.108 59.289 58.100 0.136 0.000 1.181 173 Y CB -0.059 38.463 38.460 0.103 0.000 0.989 173 Y HN -0.008 nan 8.280 nan 0.000 0.527 174 L N -1.224 120.119 121.223 0.200 0.000 2.093 174 L HA -0.196 4.142 4.340 -0.002 0.000 0.208 174 L C 2.662 179.562 176.870 0.050 0.000 1.085 174 L CA 0.859 55.754 54.840 0.092 0.000 0.755 174 L CB -0.760 41.323 42.059 0.039 0.000 0.904 174 L HN 0.209 nan 8.230 nan 0.000 0.435 175 A N -0.215 122.641 122.820 0.061 0.000 1.883 175 A HA -0.312 4.006 4.320 -0.002 0.000 0.217 175 A C 2.217 179.832 177.584 0.052 0.000 1.186 175 A CA 1.883 53.946 52.037 0.043 0.000 0.624 175 A CB -0.970 18.058 19.000 0.045 0.000 0.822 175 A HN 0.504 nan 8.150 nan 0.000 0.444 176 Y N 0.910 121.180 120.300 -0.051 0.000 2.181 176 Y HA -0.176 4.372 4.550 -0.003 0.000 0.288 176 Y C 2.055 177.935 175.900 -0.034 0.000 1.146 176 Y CA 2.203 60.261 58.100 -0.070 0.000 1.164 176 Y CB -0.351 38.017 38.460 -0.154 0.000 0.982 176 Y HN 0.493 nan 8.280 nan 0.000 0.515 177 E N -0.389 119.645 120.200 -0.277 0.000 2.230 177 E HA -0.021 4.327 4.350 -0.002 0.000 0.192 177 E C 1.938 178.418 176.600 -0.199 0.000 0.987 177 E CA 0.881 57.082 56.400 -0.332 0.000 0.841 177 E CB 0.015 29.634 29.700 -0.135 0.000 0.783 177 E HN 0.475 nan 8.360 nan 0.000 0.481 178 L N -0.277 120.877 121.223 -0.116 0.000 2.513 178 L HA 0.161 4.500 4.340 -0.002 0.000 0.222 178 L C 2.321 179.148 176.870 -0.071 0.000 1.096 178 L CA 0.183 54.975 54.840 -0.081 0.000 0.857 178 L CB 0.029 42.059 42.059 -0.049 0.000 1.026 178 L HN 0.163 nan 8.230 nan 0.000 0.469 179 G N 1.525 110.281 108.800 -0.073 0.000 2.442 179 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.219 179 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.219 179 G C -0.634 174.236 174.900 -0.051 0.000 1.141 179 G CA 0.609 45.682 45.100 -0.046 0.000 0.763 179 G HN 0.312 nan 8.290 nan 0.000 0.554 180 P HA -0.018 nan 4.420 nan 0.000 0.218 180 P C 1.304 178.574 177.300 -0.049 0.000 1.148 180 P CA 1.101 64.162 63.100 -0.064 0.000 0.822 180 P CB 0.040 31.685 31.700 -0.091 0.000 0.784 181 K N -1.264 119.104 120.400 -0.052 0.000 2.476 181 K HA 0.296 4.615 4.320 -0.002 0.000 0.196 181 K C 0.954 177.535 176.600 -0.031 0.000 1.025 181 K CA 0.487 56.749 56.287 -0.041 0.000 1.138 181 K CB -0.458 32.015 32.500 -0.045 0.000 0.860 181 K HN 0.081 nan 8.250 nan 0.000 0.515 182 G N 0.961 109.744 108.800 -0.027 0.000 2.160 182 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.244 182 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.244 182 G C -0.142 174.751 174.900 -0.012 0.000 1.022 182 G CA -0.084 45.005 45.100 -0.018 0.000 0.741 182 G HN 0.149 nan 8.290 nan 0.000 0.508 183 V N 0.531 120.436 119.914 -0.014 0.000 2.495 183 V HA 0.621 4.740 4.120 -0.002 0.000 0.298 183 V C 0.666 176.759 176.094 -0.001 0.000 1.031 183 V CA -0.912 61.386 62.300 -0.003 0.000 0.871 183 V CB 1.631 33.448 31.823 -0.010 0.000 0.988 183 V HN 0.410 nan 8.190 nan 0.000 0.432 184 R N 2.705 123.211 120.500 0.010 0.000 2.598 184 R HA 0.860 5.199 4.340 -0.002 0.000 0.279 184 R C -1.437 174.871 176.300 0.012 0.000 0.984 184 R CA -0.718 55.386 56.100 0.005 0.000 0.999 184 R CB 2.148 32.444 30.300 -0.006 0.000 1.114 184 R HN 0.502 nan 8.270 nan 0.000 0.493 185 V N 2.273 122.195 119.914 0.012 0.000 2.623 185 V HA 0.422 4.540 4.120 -0.002 0.000 0.304 185 V C -0.694 175.412 176.094 0.019 0.000 1.054 185 V CA -0.979 61.331 62.300 0.017 0.000 0.882 185 V CB 1.874 33.707 31.823 0.017 0.000 1.002 185 V HN 0.797 nan 8.190 nan 0.000 0.424 186 N N 1.830 120.542 118.700 0.020 0.000 2.525 186 N HA 0.822 5.560 4.740 -0.002 0.000 0.270 186 N C -0.891 174.634 175.510 0.025 0.000 1.321 186 N CA -0.455 52.608 53.050 0.021 0.000 0.797 186 N CB 2.802 41.299 38.487 0.017 0.000 1.529 186 N HN 0.828 nan 8.380 nan 0.000 0.491 187 A N 0.853 123.682 122.820 0.016 0.000 2.350 187 A HA 0.720 5.039 4.320 -0.002 0.000 0.324 187 A C -0.503 177.067 177.584 -0.023 0.000 1.118 187 A CA -0.587 51.454 52.037 0.007 0.000 0.783 187 A CB 0.630 19.630 19.000 -0.001 0.000 1.236 187 A HN 0.595 nan 8.150 nan 0.000 0.457 188 I N 1.775 122.333 120.570 -0.019 0.000 2.312 188 I HA 0.216 4.385 4.170 -0.002 0.000 0.290 188 I C 0.553 176.609 176.117 -0.102 0.000 1.008 188 I CA -0.133 61.140 61.300 -0.045 0.000 1.226 188 I CB 1.793 39.796 38.000 0.004 0.000 1.371 188 I HN 0.543 nan 8.210 nan 0.000 0.468 189 S N 6.012 121.552 115.700 -0.266 0.000 2.409 189 S HA 0.568 5.037 4.470 -0.002 0.000 0.308 189 S C 0.086 174.594 174.600 -0.155 0.000 1.080 189 S CA -0.625 57.355 58.200 -0.368 0.000 1.081 189 S CB 0.071 62.606 63.200 -1.108 0.000 1.009 189 S HN 0.650 nan 8.310 nan 0.000 0.502 190 A N 4.143 126.976 122.820 0.021 0.000 2.327 190 A HA 0.731 5.050 4.320 -0.002 0.000 0.283 190 A C 0.889 178.591 177.584 0.196 0.000 1.127 190 A CA -0.286 51.807 52.037 0.092 0.000 0.810 190 A CB 0.344 19.396 19.000 0.088 0.000 1.066 190 A HN 0.859 nan 8.150 nan 0.000 0.492 191 G N 0.928 109.828 108.800 0.167 0.000 2.653 191 G HA2 0.488 4.447 3.960 -0.002 0.000 0.265 191 G HA3 0.488 4.447 3.960 -0.002 0.000 0.265 191 G C -2.700 172.266 174.900 0.110 0.000 1.237 191 G CA -1.213 43.991 45.100 0.175 0.000 0.946 191 G HN 0.533 nan 8.290 nan 0.000 0.522 192 P HA 0.285 nan 4.420 nan 0.000 0.267 192 P C -0.662 176.794 177.300 0.260 0.000 1.205 192 P CA -0.044 63.074 63.100 0.030 0.000 0.765 192 P CB 1.116 32.609 31.700 -0.343 0.000 0.828 193 V N 4.970 125.127 119.914 0.406 0.000 2.686 193 V HA 0.318 4.436 4.120 -0.002 0.000 0.306 193 V C 0.300 176.547 176.094 0.255 0.000 1.065 193 V CA -0.842 61.659 62.300 0.335 0.000 0.894 193 V CB 2.282 34.210 31.823 0.175 0.000 1.004 193 V HN 0.384 nan 8.190 nan 0.000 0.424 194 R N 2.826 123.410 120.500 0.139 0.000 2.387 194 R HA 0.356 4.694 4.340 -0.002 0.000 0.321 194 R C 0.428 176.653 176.300 -0.124 0.000 1.174 194 R CA 0.037 56.032 56.100 -0.174 0.000 1.002 194 R CB 0.133 30.342 30.300 -0.151 0.000 1.028 194 R HN 0.916 nan 8.270 nan 0.000 0.482 195 T N -2.613 111.842 114.554 -0.166 0.000 2.927 195 T HA 0.206 4.555 4.350 -0.002 0.000 0.286 195 T C 1.431 176.049 174.700 -0.137 0.000 1.040 195 T CA -1.018 61.023 62.100 -0.098 0.000 1.010 195 T CB 1.313 70.155 68.868 -0.043 0.000 1.177 195 T HN 0.061 nan 8.240 nan 0.000 0.546 196 V N 1.120 120.982 119.914 -0.086 0.000 2.324 196 V HA -0.153 3.965 4.120 -0.002 0.000 0.250 196 V C 3.100 179.145 176.094 -0.081 0.000 1.060 196 V CA 2.552 64.804 62.300 -0.080 0.000 1.042 196 V CB -1.532 30.263 31.823 -0.046 0.000 0.650 196 V HN 1.058 nan 8.190 nan 0.000 0.450 197 A N -0.374 122.411 122.820 -0.059 0.000 2.067 197 A HA 0.035 4.353 4.320 -0.002 0.000 0.219 197 A C 2.368 179.905 177.584 -0.079 0.000 1.158 197 A CA 1.553 53.570 52.037 -0.034 0.000 0.661 197 A CB -0.564 18.440 19.000 0.006 0.000 0.801 197 A HN 0.578 nan 8.150 nan 0.000 0.452 198 A N 0.354 123.062 122.820 -0.186 0.000 2.019 198 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 198 A C 2.079 179.465 177.584 -0.329 0.000 1.164 198 A CA 1.342 53.154 52.037 -0.374 0.000 0.644 198 A CB -0.436 17.975 19.000 -0.982 0.000 0.805 198 A HN 0.576 nan 8.150 nan 0.000 0.449 199 R N 0.061 120.416 120.500 -0.242 0.000 2.328 199 R HA 0.009 4.347 4.340 -0.002 0.000 0.207 199 R C 1.369 177.633 176.300 -0.060 0.000 1.056 199 R CA 1.100 57.114 56.100 -0.144 0.000 1.016 199 R CB -0.169 30.063 30.300 -0.114 0.000 0.872 199 R HN 0.432 nan 8.270 nan 0.000 0.471 200 S N 0.339 116.014 115.700 -0.043 0.000 2.575 200 S HA 0.211 4.680 4.470 -0.002 0.000 0.215 200 S C 0.563 175.165 174.600 0.005 0.000 0.966 200 S CA 0.072 58.262 58.200 -0.016 0.000 0.911 200 S CB 0.338 63.525 63.200 -0.022 0.000 0.780 200 S HN 0.144 nan 8.310 nan 0.000 0.514 201 I N 2.877 123.476 120.570 0.048 0.000 2.306 201 I HA 0.221 4.390 4.170 -0.002 0.000 0.288 201 I C -1.885 174.309 176.117 0.128 0.000 1.036 201 I CA -2.264 59.109 61.300 0.121 0.000 1.221 201 I CB 1.633 39.773 38.000 0.233 0.000 1.385 201 I HN -0.088 nan 8.210 nan 0.000 0.472 202 P HA -0.143 nan 4.420 nan 0.000 0.215 202 P C 1.407 178.772 177.300 0.107 0.000 1.157 202 P CA 1.002 64.151 63.100 0.083 0.000 0.874 202 P CB 0.218 31.957 31.700 0.064 0.000 0.790 203 G N -1.982 106.888 108.800 0.117 0.000 3.279 203 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.230 203 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.230 203 G C 0.927 175.898 174.900 0.118 0.000 1.230 203 G CA -0.406 44.756 45.100 0.103 0.000 0.891 203 G HN 0.145 nan 8.290 nan 0.000 0.518 204 F N 1.352 121.315 119.950 0.022 0.000 2.126 204 F HA -0.138 4.387 4.527 -0.003 0.000 0.299 204 F C 2.638 178.458 175.800 0.034 0.000 1.096 204 F CA 2.053 60.061 58.000 0.013 0.000 1.255 204 F CB -0.089 38.904 39.000 -0.013 0.000 0.997 204 F HN 0.158 nan 8.300 nan 0.000 0.479 205 T N 0.869 115.568 114.554 0.243 0.000 2.788 205 T HA -0.192 4.156 4.350 -0.002 0.000 0.268 205 T C 1.886 176.628 174.700 0.071 0.000 1.044 205 T CA 1.667 63.854 62.100 0.145 0.000 1.139 205 T CB -0.231 68.703 68.868 0.111 0.000 0.867 205 T HN 0.285 nan 8.240 nan 0.000 0.454 206 K N 0.729 121.157 120.400 0.045 0.000 2.057 206 K HA 0.014 4.332 4.320 -0.002 0.000 0.207 206 K C 2.363 178.949 176.600 -0.023 0.000 1.049 206 K CA 1.210 57.513 56.287 0.026 0.000 0.931 206 K CB -0.307 32.214 32.500 0.035 0.000 0.714 206 K HN 0.376 nan 8.250 nan 0.000 0.440 207 M N -0.240 119.303 119.600 -0.096 0.000 2.086 207 M HA -0.205 4.274 4.480 -0.002 0.000 0.261 207 M C 2.247 178.392 176.300 -0.258 0.000 1.067 207 M CA 1.668 56.852 55.300 -0.193 0.000 1.116 207 M CB -0.551 31.879 32.600 -0.283 0.000 1.348 207 M HN 0.107 nan 8.290 nan 0.000 0.407 208 Y N 1.516 121.535 120.300 -0.468 0.000 2.165 208 Y HA -0.320 4.229 4.550 -0.003 0.000 0.286 208 Y C 1.915 177.710 175.900 -0.175 0.000 1.155 208 Y CA 1.920 59.803 58.100 -0.361 0.000 1.164 208 Y CB -0.185 38.088 38.460 -0.312 0.000 0.978 208 Y HN 0.253 nan 8.280 nan 0.000 0.513 209 D N -0.474 119.967 120.400 0.067 0.000 2.097 209 D HA -0.140 4.499 4.640 -0.002 0.000 0.197 209 D C 2.236 178.515 176.300 -0.036 0.000 0.984 209 D CA 0.974 54.995 54.000 0.035 0.000 0.826 209 D CB -0.215 40.629 40.800 0.072 0.000 0.973 209 D HN 0.232 nan 8.370 nan 0.000 0.460 210 R N 0.678 121.154 120.500 -0.040 0.000 2.083 210 R HA -0.080 4.259 4.340 -0.002 0.000 0.237 210 R C 2.440 178.732 176.300 -0.014 0.000 1.137 210 R CA 0.449 56.549 56.100 -0.001 0.000 0.951 210 R CB -1.157 29.158 30.300 0.025 0.000 0.851 210 R HN 0.186 nan 8.270 nan 0.000 0.434 211 V N 1.349 121.141 119.914 -0.202 0.000 2.255 211 V HA -0.256 3.862 4.120 -0.002 0.000 0.247 211 V C 2.584 178.614 176.094 -0.107 0.000 1.051 211 V CA 2.012 64.170 62.300 -0.237 0.000 1.018 211 V CB -1.013 30.541 31.823 -0.448 0.000 0.641 211 V HN 0.355 nan 8.190 nan 0.000 0.445 212 A N -0.915 121.787 122.820 -0.198 0.000 1.940 212 A HA -0.334 3.985 4.320 -0.002 0.000 0.219 212 A C 2.258 179.810 177.584 -0.052 0.000 1.176 212 A CA 2.305 54.254 52.037 -0.147 0.000 0.631 212 A CB -0.545 18.345 19.000 -0.183 0.000 0.814 212 A HN 0.642 nan 8.150 nan 0.000 0.446 213 Q N -1.448 118.339 119.800 -0.022 0.000 2.123 213 Q HA -0.104 4.235 4.340 -0.002 0.000 0.199 213 Q C 1.696 177.709 176.000 0.022 0.000 0.966 213 Q CA 1.848 57.655 55.803 0.007 0.000 0.845 213 Q CB 0.025 28.775 28.738 0.020 0.000 0.907 213 Q HN 0.585 nan 8.270 nan 0.000 0.439 214 T N -0.003 114.589 114.554 0.062 0.000 3.034 214 T HA 0.332 4.681 4.350 -0.002 0.000 0.248 214 T C 0.292 175.018 174.700 0.042 0.000 1.040 214 T CA 0.292 62.431 62.100 0.066 0.000 1.107 214 T CB 0.253 69.209 68.868 0.148 0.000 0.932 214 T HN 0.334 nan 8.240 nan 0.000 0.474 215 A N 2.415 125.293 122.820 0.097 0.000 2.483 215 A HA 0.363 4.682 4.320 -0.002 0.000 0.238 215 A C -1.222 176.358 177.584 -0.006 0.000 1.070 215 A CA -1.064 51.013 52.037 0.067 0.000 0.770 215 A CB 0.050 19.106 19.000 0.093 0.000 1.008 215 A HN 0.091 nan 8.150 nan 0.000 0.497 216 P HA -0.187 nan 4.420 nan 0.000 0.216 216 P C 1.057 178.340 177.300 -0.029 0.000 1.154 216 P CA 1.288 64.362 63.100 -0.044 0.000 0.865 216 P CB 0.008 31.672 31.700 -0.060 0.000 0.789 217 L N -1.903 119.307 121.223 -0.021 0.000 2.610 217 L HA 0.078 4.417 4.340 -0.002 0.000 0.232 217 L C 0.463 177.320 176.870 -0.022 0.000 1.149 217 L CA 0.177 55.005 54.840 -0.020 0.000 0.872 217 L CB -0.462 41.587 42.059 -0.015 0.000 0.992 217 L HN -0.015 nan 8.230 nan 0.000 0.447 218 R N 1.181 121.667 120.500 -0.022 0.000 3.516 218 R HA -0.189 4.150 4.340 -0.002 0.000 0.271 218 R C -0.161 176.112 176.300 -0.044 0.000 1.098 218 R CA 0.832 56.916 56.100 -0.027 0.000 0.732 218 R CB -2.244 28.044 30.300 -0.020 0.000 1.152 218 R HN 0.670 nan 8.270 nan 0.000 0.455 219 R N -1.857 118.605 120.500 -0.062 0.000 2.712 219 R HA 0.411 4.749 4.340 -0.002 0.000 0.272 219 R C -0.946 175.271 176.300 -0.140 0.000 1.032 219 R CA -1.060 54.981 56.100 -0.097 0.000 0.874 219 R CB 0.892 31.161 30.300 -0.052 0.000 1.256 219 R HN -0.121 nan 8.270 nan 0.000 0.468 220 N N 0.866 119.430 118.700 -0.227 0.000 2.513 220 N HA 0.256 4.995 4.740 -0.002 0.000 0.274 220 N C 0.271 175.740 175.510 -0.069 0.000 1.189 220 N CA -0.300 52.611 53.050 -0.232 0.000 0.975 220 N CB 1.001 39.191 38.487 -0.495 0.000 1.157 220 N HN 0.507 nan 8.380 nan 0.000 0.465 221 I N -1.662 118.896 120.570 -0.020 0.000 3.138 221 I HA 0.280 4.448 4.170 -0.002 0.000 0.288 221 I C 0.927 177.082 176.117 0.063 0.000 1.148 221 I CA -0.488 60.829 61.300 0.028 0.000 1.315 221 I CB 0.517 38.544 38.000 0.044 0.000 1.426 221 I HN 0.403 nan 8.210 nan 0.000 0.615 222 T N -0.456 114.135 114.554 0.062 0.000 2.950 222 T HA 0.266 4.615 4.350 -0.002 0.000 0.288 222 T C 0.557 175.300 174.700 0.071 0.000 1.035 222 T CA -0.561 61.583 62.100 0.074 0.000 1.028 222 T CB 1.729 70.631 68.868 0.057 0.000 1.109 222 T HN 0.859 nan 8.240 nan 0.000 0.514 223 Q N 0.157 120.003 119.800 0.077 0.000 2.112 223 Q HA -0.234 4.105 4.340 -0.002 0.000 0.206 223 Q C 1.992 178.024 176.000 0.053 0.000 0.987 223 Q CA 2.223 58.069 55.803 0.072 0.000 0.858 223 Q CB -0.143 28.644 28.738 0.081 0.000 0.905 223 Q HN 0.925 nan 8.270 nan 0.000 0.420 224 E N -0.012 120.216 120.200 0.045 0.000 2.150 224 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 224 E C 1.614 178.228 176.600 0.023 0.000 0.985 224 E CA 1.171 57.588 56.400 0.028 0.000 0.814 224 E CB 0.106 29.821 29.700 0.025 0.000 0.752 224 E HN 0.426 nan 8.360 nan 0.000 0.466 225 E N -0.276 119.941 120.200 0.029 0.000 2.153 225 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 225 E C 2.088 178.706 176.600 0.029 0.000 0.988 225 E CA 1.210 57.625 56.400 0.025 0.000 0.811 225 E CB 0.176 29.892 29.700 0.027 0.000 0.746 225 E HN 0.162 nan 8.360 nan 0.000 0.466 226 V N 0.573 120.509 119.914 0.038 0.000 2.307 226 V HA -0.166 3.952 4.120 -0.002 0.000 0.245 226 V C 2.359 178.470 176.094 0.028 0.000 1.045 226 V CA 1.935 64.258 62.300 0.039 0.000 1.024 226 V CB -0.961 30.892 31.823 0.049 0.000 0.651 226 V HN 0.407 nan 8.190 nan 0.000 0.449 227 G N 0.275 109.086 108.800 0.019 0.000 2.440 227 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.218 227 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.218 227 G C 1.454 176.355 174.900 0.002 0.000 1.154 227 G CA 1.035 46.133 45.100 -0.002 0.000 0.767 227 G HN 0.500 nan 8.290 nan 0.000 0.552 228 N N 0.060 118.767 118.700 0.013 0.000 2.188 228 N HA -0.051 4.687 4.740 -0.002 0.000 0.184 228 N C 2.046 177.590 175.510 0.057 0.000 1.018 228 N CA 0.721 53.785 53.050 0.023 0.000 0.858 228 N CB -0.312 38.182 38.487 0.011 0.000 0.989 228 N HN 0.283 nan 8.380 nan 0.000 0.426 229 L N 0.890 122.146 121.223 0.055 0.000 2.093 229 L HA 0.064 4.403 4.340 -0.002 0.000 0.208 229 L C 2.008 178.947 176.870 0.114 0.000 1.085 229 L CA 1.627 56.526 54.840 0.099 0.000 0.755 229 L CB -1.061 41.038 42.059 0.067 0.000 0.904 229 L HN 0.107 nan 8.230 nan 0.000 0.435 230 G N -0.392 108.438 108.800 0.049 0.000 2.421 230 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.216 230 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.216 230 G C 1.565 176.441 174.900 -0.040 0.000 1.171 230 G CA 0.892 45.996 45.100 0.007 0.000 0.775 230 G HN 0.414 nan 8.290 nan 0.000 0.543 231 L N 0.084 121.288 121.223 -0.030 0.000 1.971 231 L HA -0.073 4.265 4.340 -0.002 0.000 0.215 231 L C 2.490 179.330 176.870 -0.050 0.000 1.072 231 L CA 2.310 57.110 54.840 -0.067 0.000 0.758 231 L CB -0.921 41.125 42.059 -0.022 0.000 0.889 231 L HN 0.239 nan 8.230 nan 0.000 0.433 232 F N -0.220 119.681 119.950 -0.081 0.000 2.065 232 F HA -0.269 4.256 4.527 -0.003 0.000 0.298 232 F C 2.103 177.860 175.800 -0.072 0.000 1.112 232 F CA 2.168 60.130 58.000 -0.063 0.000 1.212 232 F CB -0.543 38.435 39.000 -0.036 0.000 0.975 232 F HN 0.104 nan 8.300 nan 0.000 0.476 233 L N -0.225 120.882 121.223 -0.193 0.000 2.131 233 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 233 L C 2.454 179.143 176.870 -0.302 0.000 1.092 233 L CA 1.089 55.755 54.840 -0.291 0.000 0.759 233 L CB -0.656 41.368 42.059 -0.058 0.000 0.903 233 L HN 0.275 nan 8.230 nan 0.000 0.435 234 L N -0.789 120.252 121.223 -0.302 0.000 2.240 234 L HA -0.025 4.313 4.340 -0.002 0.000 0.211 234 L C 1.702 178.295 176.870 -0.461 0.000 1.106 234 L CA -0.005 54.575 54.840 -0.432 0.000 0.793 234 L CB -0.270 41.386 42.059 -0.673 0.000 0.927 234 L HN 0.303 nan 8.230 nan 0.000 0.446 235 S N -0.375 115.099 115.700 -0.377 0.000 2.589 235 S HA 0.113 4.582 4.470 -0.002 0.000 0.265 235 S C -1.594 172.896 174.600 -0.185 0.000 1.342 235 S CA -1.069 56.988 58.200 -0.239 0.000 1.005 235 S CB 0.564 63.660 63.200 -0.173 0.000 0.909 235 S HN -0.096 nan 8.310 nan 0.000 0.555 236 P HA -0.043 nan 4.420 nan 0.000 0.221 236 P C 1.205 178.446 177.300 -0.099 0.000 1.145 236 P CA 0.894 63.956 63.100 -0.064 0.000 0.795 236 P CB -0.167 31.525 31.700 -0.014 0.000 0.775 237 L N -1.424 119.723 121.223 -0.127 0.000 2.265 237 L HA -0.099 4.239 4.340 -0.002 0.000 0.215 237 L C 1.888 178.622 176.870 -0.227 0.000 1.117 237 L CA 1.258 56.052 54.840 -0.075 0.000 0.782 237 L CB -0.781 41.334 42.059 0.093 0.000 0.914 237 L HN -0.027 nan 8.230 nan 0.000 0.441 238 A N -0.851 121.652 122.820 -0.528 0.000 2.545 238 A HA 0.126 4.445 4.320 -0.002 0.000 0.277 238 A C 2.000 179.440 177.584 -0.239 0.000 1.301 238 A CA 0.405 52.094 52.037 -0.581 0.000 0.935 238 A CB -0.216 18.171 19.000 -1.022 0.000 1.093 238 A HN 0.367 nan 8.150 nan 0.000 0.519 239 S N -0.929 114.686 115.700 -0.142 0.000 2.440 239 S HA -0.076 4.393 4.470 -0.002 0.000 0.238 239 S C 1.606 176.181 174.600 -0.042 0.000 1.010 239 S CA 1.410 59.567 58.200 -0.073 0.000 0.972 239 S CB -0.470 62.705 63.200 -0.042 0.000 0.774 239 S HN 0.679 nan 8.310 nan 0.000 0.501 240 G N 0.460 109.242 108.800 -0.029 0.000 3.042 240 G HA2 0.411 4.370 3.960 -0.002 0.000 0.212 240 G HA3 0.411 4.370 3.960 -0.002 0.000 0.212 240 G C 0.274 175.176 174.900 0.003 0.000 1.166 240 G CA -0.376 44.722 45.100 -0.003 0.000 0.767 240 G HN 0.553 nan 8.290 nan 0.000 0.546 241 I N 1.028 121.590 120.570 -0.014 0.000 2.355 241 I HA 0.428 4.597 4.170 -0.002 0.000 0.288 241 I C -0.368 175.747 176.117 -0.004 0.000 0.999 241 I CA -0.281 61.022 61.300 0.005 0.000 1.163 241 I CB 2.093 40.104 38.000 0.018 0.000 1.316 241 I HN -0.142 nan 8.210 nan 0.000 0.454 242 T N 3.237 117.798 114.554 0.012 0.000 2.868 242 T HA 0.561 4.910 4.350 -0.002 0.000 0.306 242 T C 0.439 175.154 174.700 0.024 0.000 1.224 242 T CA 0.370 62.478 62.100 0.013 0.000 1.012 242 T CB 1.638 70.512 68.868 0.010 0.000 1.221 242 T HN 0.941 nan 8.240 nan 0.000 0.499 243 G N 2.217 111.033 108.800 0.026 0.000 2.155 243 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.257 243 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.257 243 G C -0.191 174.730 174.900 0.035 0.000 0.983 243 G CA 0.350 45.468 45.100 0.031 0.000 0.676 243 G HN 0.668 nan 8.290 nan 0.000 0.528 244 E N -0.514 119.707 120.200 0.036 0.000 2.222 244 E HA 0.607 4.955 4.350 -0.002 0.000 0.272 244 E C 0.019 176.638 176.600 0.033 0.000 0.982 244 E CA -0.808 55.619 56.400 0.044 0.000 0.842 244 E CB 2.103 31.837 29.700 0.056 0.000 1.144 244 E HN 0.188 nan 8.360 nan 0.000 0.397 245 V N 2.349 122.283 119.914 0.032 0.000 2.311 245 V HA 0.225 4.343 4.120 -0.002 0.000 0.275 245 V C -0.165 175.918 176.094 -0.017 0.000 1.022 245 V CA -0.768 61.516 62.300 -0.027 0.000 0.830 245 V CB 1.339 33.137 31.823 -0.043 0.000 1.012 245 V HN 0.339 nan 8.190 nan 0.000 0.452 246 V N 5.581 125.469 119.914 -0.043 0.000 2.398 246 V HA 0.403 4.522 4.120 -0.002 0.000 0.286 246 V C -0.587 175.472 176.094 -0.059 0.000 1.026 246 V CA -0.801 61.518 62.300 0.030 0.000 0.868 246 V CB 1.262 33.130 31.823 0.074 0.000 0.982 246 V HN 0.702 nan 8.190 nan 0.000 0.443 247 Y N 3.117 123.390 120.300 -0.046 0.000 2.359 247 Y HA 0.416 4.964 4.550 -0.002 0.000 0.334 247 Y C 0.358 176.253 175.900 -0.008 0.000 1.058 247 Y CA 0.006 58.057 58.100 -0.082 0.000 1.244 247 Y CB 1.668 39.991 38.460 -0.228 0.000 1.187 247 Y HN 0.401 nan 8.280 nan 0.000 0.510 248 V N 5.696 125.675 119.914 0.107 0.000 2.276 248 V HA 0.314 4.433 4.120 -0.002 0.000 0.268 248 V C -0.790 175.372 176.094 0.113 0.000 1.032 248 V CA -0.294 62.063 62.300 0.095 0.000 0.810 248 V CB 0.392 32.248 31.823 0.055 0.000 1.060 248 V HN 0.932 nan 8.190 nan 0.000 0.446 249 D N 4.480 124.966 120.400 0.144 0.000 2.651 249 D HA 0.261 4.900 4.640 -0.002 0.000 0.280 249 D C 0.722 177.088 176.300 0.109 0.000 1.496 249 D CA 0.327 54.414 54.000 0.146 0.000 0.792 249 D CB 0.433 41.373 40.800 0.232 0.000 1.144 249 D HN 1.072 nan 8.370 nan 0.000 0.470 250 A N -0.035 122.827 122.820 0.070 0.000 2.861 250 A HA 0.039 4.358 4.320 -0.002 0.000 0.261 250 A C 1.847 179.450 177.584 0.030 0.000 1.351 250 A CA 1.650 53.709 52.037 0.036 0.000 0.904 250 A CB -2.081 16.927 19.000 0.013 0.000 1.076 250 A HN 1.668 nan 8.150 nan 0.000 0.729 251 G N -3.544 105.282 108.800 0.044 0.000 2.157 251 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.248 251 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.248 251 G C 0.724 175.565 174.900 -0.099 0.000 0.979 251 G CA 1.374 46.450 45.100 -0.040 0.000 0.650 251 G HN 1.942 nan 8.290 nan 0.000 0.529 252 Y N 1.733 121.966 120.300 -0.112 0.000 2.114 252 Y HA -0.248 4.300 4.550 -0.003 0.000 0.282 252 Y C 2.612 178.340 175.900 -0.286 0.000 1.165 252 Y CA 2.918 60.928 58.100 -0.150 0.000 1.148 252 Y CB -0.478 37.928 38.460 -0.090 0.000 0.972 252 Y HN 0.718 nan 8.280 nan 0.000 0.504 253 H N -0.650 118.083 119.070 -0.561 0.000 2.546 253 H HA -0.034 4.521 4.556 -0.002 0.000 0.277 253 H C 1.685 176.559 175.328 -0.757 0.000 1.004 253 H CA 1.355 56.729 56.048 -1.122 0.000 1.231 253 H CB -0.972 27.806 29.762 -1.639 0.000 1.382 253 H HN 0.529 nan 8.280 nan 0.000 0.580 254 I N -2.352 117.601 120.570 -1.028 0.000 3.428 254 I HA 0.136 4.305 4.170 -0.002 0.000 0.286 254 I C 0.162 176.016 176.117 -0.440 0.000 1.287 254 I CA -0.141 60.727 61.300 -0.720 0.000 1.396 254 I CB -0.011 37.635 38.000 -0.590 0.000 1.062 254 I HN 0.039 nan 8.210 nan 0.000 0.471 255 M N 2.246 121.568 119.600 -0.463 0.000 2.211 255 M HA 0.361 4.840 4.480 -0.002 0.000 0.356 255 M C 0.996 177.133 176.300 -0.272 0.000 1.216 255 M CA -0.095 55.000 55.300 -0.341 0.000 1.134 255 M CB 0.726 33.105 32.600 -0.367 0.000 1.564 255 M HN 0.246 nan 8.290 nan 0.000 0.463 256 G N 3.078 111.771 108.800 -0.178 0.000 3.199 256 G HA2 0.346 4.304 3.960 -0.002 0.000 0.184 256 G HA3 0.346 4.304 3.960 -0.002 0.000 0.184 256 G C -0.147 174.693 174.900 -0.100 0.000 1.974 256 G CA -0.357 44.671 45.100 -0.119 0.000 0.885 256 G HN 0.596 nan 8.290 nan 0.000 0.575 257 M N 0.437 119.995 119.600 -0.069 0.000 2.472 257 M HA 0.544 5.023 4.480 -0.002 0.000 0.331 257 M C -0.995 175.279 176.300 -0.044 0.000 1.170 257 M CA -0.272 55.001 55.300 -0.045 0.000 1.009 257 M CB 1.991 34.572 32.600 -0.031 0.000 1.672 257 M HN 0.489 nan 8.290 nan 0.000 0.453 258 E N 0.000 120.182 120.200 -0.030 0.000 2.725 258 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 258 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 258 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440