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 2wyu_1_C 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 2.703 123.935 121.223 0.015 0.000 2.334 2 L HA 0.890 5.232 4.340 0.003 0.000 0.277 2 L C -0.383 176.499 176.870 0.020 0.000 1.075 2 L CA 0.773 55.626 54.840 0.020 0.000 0.804 2 L CB 1.828 43.903 42.059 0.027 0.000 1.174 2 L HN 0.905 nan 8.230 nan 0.000 0.438 3 T N 1.889 116.455 114.554 0.021 0.000 2.856 3 T HA 0.714 5.065 4.350 0.003 0.000 0.283 3 T C -0.717 173.998 174.700 0.024 0.000 1.008 3 T CA -0.761 61.351 62.100 0.020 0.000 0.997 3 T CB 1.446 70.323 68.868 0.015 0.000 0.992 3 T HN 0.384 nan 8.240 nan 0.000 0.454 4 V N 3.008 122.936 119.914 0.024 0.000 2.334 4 V HA 0.471 4.593 4.120 0.003 0.000 0.281 4 V C -0.638 175.468 176.094 0.019 0.000 1.016 4 V CA -0.617 61.698 62.300 0.025 0.000 0.832 4 V CB 1.046 32.886 31.823 0.029 0.000 0.999 4 V HN 1.028 nan 8.190 nan 0.000 0.439 5 D N 4.864 125.277 120.400 0.020 0.000 2.453 5 D HA 0.410 5.052 4.640 0.003 0.000 0.238 5 D C 0.079 176.396 176.300 0.028 0.000 1.088 5 D CA -0.279 53.733 54.000 0.019 0.000 0.854 5 D CB 1.473 42.282 40.800 0.014 0.000 1.076 5 D HN 0.433 nan 8.370 nan 0.000 0.533 6 L N 2.689 123.934 121.223 0.036 0.000 3.062 6 L HA 0.198 4.540 4.340 0.003 0.000 0.255 6 L C 0.627 177.517 176.870 0.033 0.000 1.274 6 L CA -0.439 54.440 54.840 0.066 0.000 1.047 6 L CB -0.037 42.093 42.059 0.118 0.000 1.402 6 L HN 0.271 nan 8.230 nan 0.000 0.550 7 S N -0.732 114.973 115.700 0.009 0.000 2.564 7 S HA 0.480 4.952 4.470 0.003 0.000 0.278 7 S C 1.325 175.907 174.600 -0.030 0.000 1.333 7 S CA 0.269 58.462 58.200 -0.012 0.000 1.048 7 S CB 1.529 64.723 63.200 -0.010 0.000 0.900 7 S HN 0.558 nan 8.310 nan 0.000 0.505 8 G N 1.188 109.954 108.800 -0.057 0.000 2.199 8 G HA2 -0.219 3.743 3.960 0.003 0.000 0.254 8 G HA3 -0.219 3.743 3.960 0.003 0.000 0.254 8 G C 0.022 174.841 174.900 -0.135 0.000 0.982 8 G CA 0.173 45.221 45.100 -0.085 0.000 0.632 8 G HN 0.709 nan 8.290 nan 0.000 0.529 9 K N 0.498 120.821 120.400 -0.128 0.000 2.118 9 K HA 0.589 4.910 4.320 0.003 0.000 0.264 9 K C 0.042 176.472 176.600 -0.284 0.000 1.000 9 K CA -0.290 55.867 56.287 -0.216 0.000 0.929 9 K CB 1.131 33.560 32.500 -0.120 0.000 1.021 9 K HN 0.083 nan 8.250 nan 0.000 0.463 10 K N 0.915 121.070 120.400 -0.408 0.000 2.376 10 K HA 0.521 4.843 4.320 0.003 0.000 0.257 10 K C -0.841 175.629 176.600 -0.217 0.000 0.939 10 K CA -0.658 55.334 56.287 -0.491 0.000 0.809 10 K CB 2.113 34.220 32.500 -0.654 0.000 1.121 10 K HN 0.691 nan 8.250 nan 0.000 0.425 11 A N 3.020 125.840 122.820 -0.000 0.000 2.342 11 A HA 0.672 4.994 4.320 0.003 0.000 0.323 11 A C -1.293 176.463 177.584 0.287 0.000 1.125 11 A CA -0.733 51.425 52.037 0.201 0.000 0.785 11 A CB 0.965 20.112 19.000 0.245 0.000 1.221 11 A HN 0.541 nan 8.150 nan 0.000 0.463 12 L N 3.319 124.685 121.223 0.238 0.000 2.305 12 L HA 0.691 5.033 4.340 0.003 0.000 0.284 12 L C -1.142 175.813 176.870 0.141 0.000 1.013 12 L CA -0.262 54.684 54.840 0.177 0.000 0.819 12 L CB 1.597 43.708 42.059 0.086 0.000 1.227 12 L HN 0.387 nan 8.230 nan 0.000 0.417 13 V N 6.519 126.505 119.914 0.119 0.000 2.409 13 V HA 0.542 4.663 4.120 0.003 0.000 0.291 13 V C 0.086 176.228 176.094 0.080 0.000 1.020 13 V CA -0.426 61.931 62.300 0.096 0.000 0.848 13 V CB 1.438 33.307 31.823 0.077 0.000 0.990 13 V HN 0.794 nan 8.190 nan 0.000 0.430 14 M N 3.036 122.674 119.600 0.063 0.000 2.456 14 M HA 0.660 5.142 4.480 0.003 0.000 0.324 14 M C 0.928 177.223 176.300 -0.007 0.000 1.124 14 M CA -0.149 55.172 55.300 0.034 0.000 0.959 14 M CB 2.040 34.667 32.600 0.044 0.000 1.692 14 M HN 0.878 nan 8.290 nan 0.000 0.444 15 G N 1.478 110.276 108.800 -0.003 0.000 2.157 15 G HA2 -0.154 3.808 3.960 0.003 0.000 0.239 15 G HA3 -0.154 3.808 3.960 0.003 0.000 0.239 15 G C -0.393 174.517 174.900 0.017 0.000 0.982 15 G CA -0.416 44.670 45.100 -0.023 0.000 0.650 15 G HN 0.558 nan 8.290 nan 0.000 0.527 16 V N 1.435 121.382 119.914 0.055 0.000 2.465 16 V HA 0.659 4.781 4.120 0.003 0.000 0.279 16 V C 1.314 177.455 176.094 0.078 0.000 1.045 16 V CA 0.884 63.236 62.300 0.087 0.000 0.938 16 V CB 1.432 33.343 31.823 0.147 0.000 0.986 16 V HN 0.765 nan 8.190 nan 0.000 0.467 17 T N -0.275 114.309 114.554 0.051 0.000 3.009 17 T HA 0.238 4.590 4.350 0.003 0.000 0.267 17 T C 0.406 175.094 174.700 -0.020 0.000 0.942 17 T CA -0.153 61.959 62.100 0.020 0.000 0.883 17 T CB 0.199 69.071 68.868 0.007 0.000 1.192 17 T HN 0.488 nan 8.240 nan 0.000 0.524 18 N N 0.345 119.024 118.700 -0.035 0.000 2.284 18 N HA 0.274 5.016 4.740 0.003 0.000 0.289 18 N C 0.053 175.424 175.510 -0.232 0.000 1.179 18 N CA -0.346 52.633 53.050 -0.119 0.000 0.774 18 N CB 2.474 40.905 38.487 -0.093 0.000 1.548 18 N HN 0.094 nan 8.380 nan 0.000 0.473 19 Q N 0.264 119.779 119.800 -0.474 0.000 2.230 19 Q HA 0.083 4.424 4.340 0.003 0.000 0.202 19 Q C -0.075 175.695 176.000 -0.385 0.000 0.963 19 Q CA 0.859 56.083 55.803 -0.964 0.000 0.866 19 Q CB 0.293 28.443 28.738 -0.980 0.000 0.931 19 Q HN 0.155 nan 8.270 nan 0.000 0.452 20 R N 1.615 121.999 120.500 -0.193 0.000 3.235 20 R HA 0.198 4.540 4.340 0.003 0.000 0.232 20 R C -0.553 175.734 176.300 -0.022 0.000 1.475 20 R CA -0.013 56.046 56.100 -0.069 0.000 1.405 20 R CB -0.214 30.042 30.300 -0.074 0.000 1.266 20 R HN 0.121 nan 8.270 nan 0.000 0.650 21 S N -0.845 114.885 115.700 0.050 0.000 2.547 21 S HA 0.348 4.820 4.470 0.003 0.000 0.270 21 S C 0.786 175.462 174.600 0.127 0.000 1.150 21 S CA -0.946 57.300 58.200 0.076 0.000 0.850 21 S CB 1.274 64.519 63.200 0.076 0.000 1.118 21 S HN 0.274 nan 8.310 nan 0.000 0.461 22 L N 1.513 122.795 121.223 0.097 0.000 2.093 22 L HA 0.099 4.440 4.340 0.003 0.000 0.208 22 L C 2.719 179.646 176.870 0.096 0.000 1.085 22 L CA 1.722 56.620 54.840 0.096 0.000 0.755 22 L CB -1.133 40.974 42.059 0.080 0.000 0.904 22 L HN 0.982 nan 8.230 nan 0.000 0.435 23 G N -0.164 108.694 108.800 0.097 0.000 2.418 23 G HA2 -0.319 3.642 3.960 0.003 0.000 0.217 23 G HA3 -0.319 3.642 3.960 0.003 0.000 0.217 23 G C 1.516 176.476 174.900 0.101 0.000 1.158 23 G CA 0.490 45.641 45.100 0.086 0.000 0.771 23 G HN 0.283 nan 8.290 nan 0.000 0.545 24 F N 2.322 122.286 119.950 0.022 0.000 2.171 24 F HA 0.071 4.600 4.527 0.002 0.000 0.300 24 F C 2.805 178.620 175.800 0.025 0.000 1.090 24 F CA 1.302 59.316 58.000 0.023 0.000 1.293 24 F CB -0.098 38.911 39.000 0.015 0.000 1.013 24 F HN 0.227 nan 8.300 nan 0.000 0.486 25 A N 0.669 123.587 122.820 0.164 0.000 1.908 25 A HA -0.178 4.143 4.320 0.003 0.000 0.218 25 A C 2.249 179.811 177.584 -0.037 0.000 1.181 25 A CA 2.062 54.145 52.037 0.076 0.000 0.627 25 A CB -1.181 17.884 19.000 0.108 0.000 0.818 25 A HN 0.504 nan 8.150 nan 0.000 0.445 26 I N -0.372 120.182 120.570 -0.028 0.000 2.202 26 I HA -0.246 3.925 4.170 0.003 0.000 0.242 26 I C 2.976 179.033 176.117 -0.100 0.000 1.091 26 I CA 0.979 62.252 61.300 -0.045 0.000 1.368 26 I CB -0.391 37.602 38.000 -0.013 0.000 1.058 26 I HN 0.345 nan 8.210 nan 0.000 0.410 27 A N 0.868 123.594 122.820 -0.156 0.000 1.940 27 A HA -0.214 4.107 4.320 0.003 0.000 0.219 27 A C 2.533 179.952 177.584 -0.275 0.000 1.176 27 A CA 2.041 53.955 52.037 -0.206 0.000 0.631 27 A CB -0.832 18.009 19.000 -0.265 0.000 0.814 27 A HN 0.451 nan 8.150 nan 0.000 0.446 28 A N -0.420 122.158 122.820 -0.404 0.000 1.898 28 A HA -0.122 4.200 4.320 0.003 0.000 0.216 28 A C 2.096 179.598 177.584 -0.137 0.000 1.181 28 A CA 1.682 53.529 52.037 -0.315 0.000 0.620 28 A CB -0.331 18.489 19.000 -0.300 0.000 0.819 28 A HN 0.369 nan 8.150 nan 0.000 0.442 29 K N -0.099 120.241 120.400 -0.099 0.000 2.097 29 K HA -0.027 4.294 4.320 0.003 0.000 0.206 29 K C 1.909 178.478 176.600 -0.051 0.000 1.049 29 K CA 0.993 57.249 56.287 -0.053 0.000 0.933 29 K CB -0.656 31.823 32.500 -0.034 0.000 0.717 29 K HN 0.539 nan 8.250 nan 0.000 0.442 30 L N 0.827 122.011 121.223 -0.064 0.000 2.046 30 L HA -0.212 4.129 4.340 0.003 0.000 0.208 30 L C 2.577 179.436 176.870 -0.018 0.000 1.077 30 L CA 1.231 56.047 54.840 -0.040 0.000 0.747 30 L CB -0.376 41.669 42.059 -0.024 0.000 0.896 30 L HN 0.085 nan 8.230 nan 0.000 0.432 31 K N 0.586 120.962 120.400 -0.040 0.000 2.002 31 K HA -0.229 4.092 4.320 0.003 0.000 0.209 31 K C 1.994 178.584 176.600 -0.018 0.000 1.048 31 K CA 1.585 57.855 56.287 -0.028 0.000 0.930 31 K CB -0.209 32.261 32.500 -0.050 0.000 0.714 31 K HN 0.199 nan 8.250 nan 0.000 0.438 32 E N -0.648 119.537 120.200 -0.024 0.000 2.130 32 E HA -0.213 4.139 4.350 0.003 0.000 0.196 32 E C 1.500 178.098 176.600 -0.003 0.000 0.998 32 E CA 1.242 57.636 56.400 -0.010 0.000 0.806 32 E CB -0.202 29.492 29.700 -0.010 0.000 0.738 32 E HN 0.417 nan 8.360 nan 0.000 0.459 33 A N -0.428 122.389 122.820 -0.004 0.000 2.168 33 A HA 0.107 4.428 4.320 0.003 0.000 0.215 33 A C 1.754 179.344 177.584 0.010 0.000 1.152 33 A CA 1.293 53.332 52.037 0.004 0.000 0.716 33 A CB -0.241 18.760 19.000 0.001 0.000 0.794 33 A HN 0.512 nan 8.150 nan 0.000 0.465 34 G N -2.823 105.981 108.800 0.007 0.000 2.192 34 G HA2 0.203 4.165 3.960 0.003 0.000 0.193 34 G HA3 0.203 4.165 3.960 0.003 0.000 0.193 34 G C 0.355 175.256 174.900 0.002 0.000 0.999 34 G CA 0.119 45.222 45.100 0.005 0.000 0.659 34 G HN 1.425 nan 8.290 nan 0.000 0.503 35 A N 0.123 122.953 122.820 0.016 0.000 2.332 35 A HA 0.652 4.973 4.320 0.003 0.000 0.258 35 A C 0.394 177.963 177.584 -0.024 0.000 1.087 35 A CA -0.077 51.966 52.037 0.010 0.000 0.802 35 A CB 0.460 19.515 19.000 0.092 0.000 1.042 35 A HN 0.210 nan 8.150 nan 0.000 0.489 36 E N 0.353 120.498 120.200 -0.092 0.000 2.283 36 E HA 0.429 4.781 4.350 0.003 0.000 0.278 36 E C -0.920 175.668 176.600 -0.020 0.000 1.027 36 E CA -0.201 56.147 56.400 -0.086 0.000 0.843 36 E CB 1.585 31.159 29.700 -0.210 0.000 1.062 36 E HN 0.300 nan 8.360 nan 0.000 0.401 37 V N 1.687 121.678 119.914 0.128 0.000 2.555 37 V HA 0.575 4.697 4.120 0.003 0.000 0.302 37 V C -0.090 176.218 176.094 0.358 0.000 1.038 37 V CA -0.862 61.565 62.300 0.213 0.000 0.887 37 V CB 1.727 33.610 31.823 0.101 0.000 0.991 37 V HN 0.737 nan 8.190 nan 0.000 0.434 38 A N 5.671 128.734 122.820 0.406 0.000 2.317 38 A HA 0.883 5.205 4.320 0.003 0.000 0.327 38 A C -0.879 176.817 177.584 0.187 0.000 1.178 38 A CA -0.525 51.666 52.037 0.256 0.000 0.817 38 A CB 0.736 19.855 19.000 0.199 0.000 1.189 38 A HN 0.793 nan 8.150 nan 0.000 0.489 39 L N 2.437 123.752 121.223 0.153 0.000 2.322 39 L HA 0.454 4.795 4.340 0.003 0.000 0.281 39 L C 0.653 177.635 176.870 0.186 0.000 1.014 39 L CA -0.599 54.329 54.840 0.147 0.000 0.815 39 L CB 2.081 44.219 42.059 0.132 0.000 1.247 39 L HN 0.871 nan 8.230 nan 0.000 0.421 40 S N 1.708 117.492 115.700 0.140 0.000 2.601 40 S HA 0.605 5.077 4.470 0.003 0.000 0.271 40 S C -0.791 173.917 174.600 0.181 0.000 1.305 40 S CA -0.497 57.768 58.200 0.108 0.000 1.022 40 S CB 1.109 64.311 63.200 0.005 0.000 0.940 40 S HN 0.486 nan 8.310 nan 0.000 0.525 41 Y N -1.445 118.866 120.300 0.018 0.000 2.562 41 Y HA 0.515 5.067 4.550 0.003 0.000 0.345 41 Y C 0.829 176.726 175.900 -0.004 0.000 1.045 41 Y CA -1.261 56.840 58.100 0.002 0.000 1.028 41 Y CB 1.281 39.737 38.460 -0.006 0.000 1.297 41 Y HN 0.646 nan 8.280 nan 0.000 0.463 42 Q N 1.811 121.645 119.800 0.056 0.000 2.172 42 Q HA 0.388 4.730 4.340 0.003 0.000 0.200 42 Q C -0.252 175.709 176.000 -0.065 0.000 0.964 42 Q CA 1.292 57.073 55.803 -0.038 0.000 0.855 42 Q CB 0.166 28.893 28.738 -0.018 0.000 0.918 42 Q HN 0.894 nan 8.270 nan 0.000 0.444 43 A N -0.615 122.224 122.820 0.032 0.000 2.608 43 A HA 0.267 4.589 4.320 0.003 0.000 0.292 43 A C -0.385 177.320 177.584 0.202 0.000 1.066 43 A CA -0.462 51.600 52.037 0.042 0.000 0.676 43 A CB 1.005 20.020 19.000 0.025 0.000 1.277 43 A HN 0.092 nan 8.150 nan 0.000 0.413 44 E N 0.454 120.750 120.200 0.160 0.000 2.204 44 E HA -0.180 4.172 4.350 0.003 0.000 0.195 44 E C 1.926 178.602 176.600 0.127 0.000 0.990 44 E CA 1.911 58.444 56.400 0.221 0.000 0.821 44 E CB -0.174 29.599 29.700 0.122 0.000 0.750 44 E HN 0.626 nan 8.360 nan 0.000 0.477 45 R N -0.178 120.370 120.500 0.081 0.000 2.152 45 R HA -0.076 4.266 4.340 0.003 0.000 0.232 45 R C 1.577 177.892 176.300 0.024 0.000 1.117 45 R CA 1.368 57.489 56.100 0.036 0.000 0.981 45 R CB -0.479 29.833 30.300 0.021 0.000 0.870 45 R HN 0.204 nan 8.270 nan 0.000 0.451 46 L N 0.687 121.950 121.223 0.066 0.000 2.592 46 L HA 0.226 4.567 4.340 0.003 0.000 0.227 46 L C 2.340 179.144 176.870 -0.111 0.000 1.127 46 L CA -0.173 54.683 54.840 0.027 0.000 0.884 46 L CB -0.035 42.080 42.059 0.093 0.000 1.065 46 L HN 0.117 nan 8.230 nan 0.000 0.457 47 R N 1.486 121.852 120.500 -0.222 0.000 2.103 47 R HA -0.163 4.179 4.340 0.003 0.000 0.242 47 R C -0.647 175.442 176.300 -0.353 0.000 1.142 47 R CA 1.884 57.633 56.100 -0.584 0.000 0.960 47 R CB -1.273 28.788 30.300 -0.399 0.000 0.858 47 R HN 0.142 nan 8.270 nan 0.000 0.439 48 P HA -0.206 nan 4.420 nan 0.000 0.214 48 P C 0.720 177.942 177.300 -0.129 0.000 1.163 48 P CA 1.680 64.699 63.100 -0.136 0.000 0.889 48 P CB -0.118 31.529 31.700 -0.088 0.000 0.790 49 E N -0.428 119.704 120.200 -0.114 0.000 2.070 49 E HA -0.256 4.096 4.350 0.003 0.000 0.197 49 E C 1.930 178.472 176.600 -0.097 0.000 1.004 49 E CA 1.532 57.879 56.400 -0.089 0.000 0.805 49 E CB -0.615 29.049 29.700 -0.061 0.000 0.744 49 E HN 0.067 nan 8.360 nan 0.000 0.451 50 A N 0.925 123.653 122.820 -0.154 0.000 1.902 50 A HA -0.242 4.080 4.320 0.003 0.000 0.217 50 A C 1.948 179.458 177.584 -0.124 0.000 1.181 50 A CA 1.781 53.731 52.037 -0.144 0.000 0.623 50 A CB -0.588 18.222 19.000 -0.316 0.000 0.818 50 A HN 0.372 nan 8.150 nan 0.000 0.443 51 E N -0.205 119.892 120.200 -0.171 0.000 2.085 51 E HA -0.201 4.150 4.350 0.003 0.000 0.194 51 E C 2.057 178.620 176.600 -0.062 0.000 0.994 51 E CA 1.381 57.710 56.400 -0.117 0.000 0.801 51 E CB -0.140 29.483 29.700 -0.128 0.000 0.743 51 E HN 0.564 nan 8.360 nan 0.000 0.453 52 K N 0.437 120.800 120.400 -0.062 0.000 2.097 52 K HA -0.114 4.208 4.320 0.003 0.000 0.206 52 K C 2.230 178.824 176.600 -0.010 0.000 1.049 52 K CA 0.836 57.099 56.287 -0.042 0.000 0.933 52 K CB -0.107 32.358 32.500 -0.059 0.000 0.717 52 K HN 0.146 nan 8.250 nan 0.000 0.442 53 L N 0.461 121.688 121.223 0.007 0.000 2.046 53 L HA -0.175 4.167 4.340 0.003 0.000 0.208 53 L C 2.624 179.602 176.870 0.179 0.000 1.077 53 L CA 1.134 56.040 54.840 0.111 0.000 0.747 53 L CB -0.653 41.489 42.059 0.139 0.000 0.896 53 L HN 0.177 nan 8.230 nan 0.000 0.432 54 A N 0.325 123.196 122.820 0.085 0.000 1.908 54 A HA -0.258 4.063 4.320 0.003 0.000 0.218 54 A C 2.415 180.037 177.584 0.064 0.000 1.181 54 A CA 2.201 54.277 52.037 0.065 0.000 0.627 54 A CB -0.853 18.153 19.000 0.010 0.000 0.818 54 A HN 0.462 nan 8.150 nan 0.000 0.445 55 E N -0.455 119.772 120.200 0.045 0.000 2.072 55 E HA 0.077 4.428 4.350 0.003 0.000 0.191 55 E C 2.249 178.891 176.600 0.071 0.000 0.985 55 E CA 1.785 58.208 56.400 0.038 0.000 0.801 55 E CB -1.105 28.601 29.700 0.011 0.000 0.750 55 E HN 1.032 nan 8.360 nan 0.000 0.452 56 A N 0.118 123.005 122.820 0.113 0.000 2.015 56 A HA 0.149 4.471 4.320 0.003 0.000 0.219 56 A C 2.314 180.052 177.584 0.256 0.000 1.163 56 A CA 1.262 53.405 52.037 0.176 0.000 0.646 56 A CB -0.236 18.861 19.000 0.162 0.000 0.806 56 A HN 0.452 nan 8.150 nan 0.000 0.448 57 L N -1.173 120.179 121.223 0.214 0.000 2.599 57 L HA 0.165 4.507 4.340 0.003 0.000 0.230 57 L C 1.581 178.480 176.870 0.049 0.000 1.141 57 L CA 0.493 55.383 54.840 0.084 0.000 0.877 57 L CB -0.246 41.821 42.059 0.013 0.000 1.009 57 L HN 0.556 nan 8.230 nan 0.000 0.447 58 G N 0.305 109.140 108.800 0.058 0.000 2.176 58 G HA2 -0.068 3.894 3.960 0.003 0.000 0.252 58 G HA3 -0.068 3.894 3.960 0.003 0.000 0.252 58 G C 0.486 175.403 174.900 0.029 0.000 1.024 58 G CA 0.049 45.172 45.100 0.037 0.000 0.755 58 G HN 0.819 nan 8.290 nan 0.000 0.507 59 G N -2.035 106.785 108.800 0.034 0.000 3.239 59 G HA2 0.613 4.575 3.960 0.003 0.000 0.666 59 G HA3 0.613 4.575 3.960 0.003 0.000 0.666 59 G C -0.321 174.603 174.900 0.040 0.000 1.313 59 G CA 0.880 45.998 45.100 0.029 0.000 1.001 59 G HN 2.507 nan 8.290 nan 0.000 0.573 60 A N 1.334 124.177 122.820 0.038 0.000 2.604 60 A HA 0.921 5.243 4.320 0.003 0.000 0.295 60 A C -1.069 176.528 177.584 0.022 0.000 1.067 60 A CA -0.581 51.492 52.037 0.059 0.000 0.683 60 A CB 1.822 20.861 19.000 0.066 0.000 1.281 60 A HN 2.182 nan 8.150 nan 0.000 0.407 61 L N 1.150 122.390 121.223 0.028 0.000 2.334 61 L HA 0.722 5.064 4.340 0.003 0.000 0.277 61 L C -0.850 175.897 176.870 -0.206 0.000 1.075 61 L CA -0.158 54.604 54.840 -0.130 0.000 0.804 61 L CB 0.767 42.729 42.059 -0.161 0.000 1.174 61 L HN 0.590 nan 8.230 nan 0.000 0.438 62 L N 4.963 125.979 121.223 -0.345 0.000 2.334 62 L HA 0.552 4.894 4.340 0.003 0.000 0.276 62 L C -1.200 175.415 176.870 -0.425 0.000 1.014 62 L CA -0.451 54.279 54.840 -0.183 0.000 0.815 62 L CB 1.491 43.526 42.059 -0.041 0.000 1.268 62 L HN 0.457 nan 8.230 nan 0.000 0.428 63 F N 0.880 120.891 119.950 0.102 0.000 2.556 63 F HA 0.488 5.016 4.527 0.003 0.000 0.314 63 F C 0.086 175.626 175.800 -0.433 0.000 1.106 63 F CA -0.680 57.263 58.000 -0.095 0.000 0.911 63 F CB 1.931 40.813 39.000 -0.198 0.000 1.190 63 F HN 0.351 nan 8.300 nan 0.000 0.448 64 R N 2.326 122.555 120.500 -0.452 0.000 2.265 64 R HA 0.820 5.162 4.340 0.003 0.000 0.314 64 R C -1.340 174.744 176.300 -0.360 0.000 1.053 64 R CA -0.230 55.368 56.100 -0.837 0.000 0.931 64 R CB 0.672 30.595 30.300 -0.627 0.000 1.024 64 R HN 0.844 nan 8.270 nan 0.000 0.457 65 A N 4.035 126.664 122.820 -0.318 0.000 2.547 65 A HA 0.172 4.493 4.320 0.003 0.000 0.298 65 A C -1.794 175.723 177.584 -0.112 0.000 1.062 65 A CA -0.883 51.059 52.037 -0.159 0.000 0.748 65 A CB 1.474 20.406 19.000 -0.112 0.000 1.288 65 A HN 0.747 nan 8.150 nan 0.000 0.396 66 D N 2.469 122.826 120.400 -0.071 0.000 2.249 66 D HA 0.293 4.935 4.640 0.003 0.000 0.246 66 D C 1.406 177.701 176.300 -0.008 0.000 1.114 66 D CA 0.243 54.216 54.000 -0.044 0.000 0.854 66 D CB 1.840 42.615 40.800 -0.042 0.000 1.132 66 D HN 0.772 nan 8.370 nan 0.000 0.461 67 V N 2.043 121.961 119.914 0.007 0.000 3.305 67 V HA -0.077 4.045 4.120 0.003 0.000 0.269 67 V C 1.666 177.808 176.094 0.080 0.000 1.157 67 V CA 1.711 64.041 62.300 0.051 0.000 1.157 67 V CB -1.200 30.661 31.823 0.064 0.000 0.772 67 V HN 0.670 nan 8.190 nan 0.000 0.498 68 T N -3.033 111.554 114.554 0.055 0.000 3.107 68 T HA 0.149 4.501 4.350 0.003 0.000 0.249 68 T C 0.740 175.476 174.700 0.060 0.000 1.096 68 T CA 0.023 62.166 62.100 0.071 0.000 1.012 68 T CB -0.139 68.753 68.868 0.040 0.000 0.977 68 T HN 0.519 nan 8.240 nan 0.000 0.527 69 Q N 1.775 121.602 119.800 0.046 0.000 2.425 69 Q HA 0.309 4.650 4.340 0.003 0.000 0.254 69 Q C -0.214 175.815 176.000 0.048 0.000 1.032 69 Q CA -0.427 55.397 55.803 0.035 0.000 0.798 69 Q CB 1.669 30.414 28.738 0.012 0.000 1.210 69 Q HN 0.259 nan 8.270 nan 0.000 0.491 70 D N 1.929 122.364 120.400 0.058 0.000 2.149 70 D HA -0.228 4.414 4.640 0.003 0.000 0.198 70 D C 1.545 177.873 176.300 0.045 0.000 0.990 70 D CA 1.709 55.748 54.000 0.064 0.000 0.839 70 D CB 0.422 41.261 40.800 0.065 0.000 0.948 70 D HN 0.687 nan 8.370 nan 0.000 0.460 71 E N 1.271 121.490 120.200 0.031 0.000 2.150 71 E HA -0.154 4.198 4.350 0.003 0.000 0.193 71 E C 1.661 178.272 176.600 0.018 0.000 0.985 71 E CA 1.161 57.574 56.400 0.022 0.000 0.814 71 E CB -0.372 29.336 29.700 0.014 0.000 0.752 71 E HN 0.292 nan 8.360 nan 0.000 0.466 72 E N 0.605 120.813 120.200 0.013 0.000 2.152 72 E HA -0.056 4.295 4.350 0.003 0.000 0.192 72 E C 2.158 178.762 176.600 0.006 0.000 0.983 72 E CA 0.889 57.287 56.400 -0.004 0.000 0.818 72 E CB -0.100 29.588 29.700 -0.020 0.000 0.758 72 E HN 0.345 nan 8.360 nan 0.000 0.467 73 L N 1.308 122.561 121.223 0.049 0.000 2.093 73 L HA -0.188 4.153 4.340 0.003 0.000 0.208 73 L C 1.940 178.916 176.870 0.177 0.000 1.085 73 L CA 0.864 55.780 54.840 0.127 0.000 0.755 73 L CB -0.366 41.785 42.059 0.154 0.000 0.904 73 L HN 0.052 nan 8.230 nan 0.000 0.435 74 D N 0.431 120.888 120.400 0.096 0.000 2.123 74 D HA -0.184 4.457 4.640 0.003 0.000 0.196 74 D C 2.215 178.547 176.300 0.054 0.000 0.992 74 D CA 1.599 55.645 54.000 0.077 0.000 0.833 74 D CB -0.025 40.795 40.800 0.034 0.000 0.954 74 D HN 0.335 nan 8.370 nan 0.000 0.455 75 A N 0.763 123.592 122.820 0.015 0.000 1.898 75 A HA -0.085 4.237 4.320 0.003 0.000 0.216 75 A C 2.278 179.809 177.584 -0.088 0.000 1.181 75 A CA 0.873 52.898 52.037 -0.020 0.000 0.620 75 A CB -0.779 18.212 19.000 -0.016 0.000 0.819 75 A HN 0.278 nan 8.150 nan 0.000 0.442 76 L N -1.902 119.237 121.223 -0.139 0.000 2.046 76 L HA -0.118 4.224 4.340 0.003 0.000 0.208 76 L C 2.281 178.780 176.870 -0.618 0.000 1.077 76 L CA 1.803 56.410 54.840 -0.389 0.000 0.747 76 L CB -0.279 41.553 42.059 -0.378 0.000 0.896 76 L HN 0.356 nan 8.230 nan 0.000 0.432 77 F N -0.200 119.593 119.950 -0.262 0.000 2.259 77 F HA -0.043 4.485 4.527 0.003 0.000 0.298 77 F C 2.541 178.211 175.800 -0.217 0.000 1.088 77 F CA 0.963 58.817 58.000 -0.243 0.000 1.358 77 F CB -0.785 38.128 39.000 -0.145 0.000 1.040 77 F HN 0.156 nan 8.300 nan 0.000 0.505 78 A N 0.349 123.154 122.820 -0.025 0.000 1.908 78 A HA -0.116 4.205 4.320 0.003 0.000 0.218 78 A C 2.569 180.087 177.584 -0.110 0.000 1.181 78 A CA 1.914 53.925 52.037 -0.044 0.000 0.627 78 A CB -1.585 17.403 19.000 -0.019 0.000 0.818 78 A HN 0.400 nan 8.150 nan 0.000 0.445 79 G N -0.616 108.054 108.800 -0.216 0.000 2.421 79 G HA2 -0.110 3.852 3.960 0.003 0.000 0.216 79 G HA3 -0.110 3.852 3.960 0.003 0.000 0.216 79 G C 1.518 176.159 174.900 -0.431 0.000 1.171 79 G CA 1.228 46.196 45.100 -0.219 0.000 0.775 79 G HN 0.325 nan 8.290 nan 0.000 0.543 80 V N 0.927 120.327 119.914 -0.856 0.000 2.332 80 V HA -0.201 3.920 4.120 0.003 0.000 0.248 80 V C 2.684 178.652 176.094 -0.210 0.000 1.055 80 V CA 2.339 64.239 62.300 -0.666 0.000 1.038 80 V CB -0.456 30.966 31.823 -0.669 0.000 0.651 80 V HN 0.442 nan 8.190 nan 0.000 0.450 81 K N -0.021 120.316 120.400 -0.105 0.000 2.063 81 K HA -0.284 4.038 4.320 0.003 0.000 0.208 81 K C 2.195 178.809 176.600 0.025 0.000 1.048 81 K CA 2.094 58.383 56.287 0.004 0.000 0.928 81 K CB -0.091 32.416 32.500 0.011 0.000 0.713 81 K HN 0.440 nan 8.250 nan 0.000 0.442 82 E N 0.203 120.405 120.200 0.004 0.000 2.072 82 E HA -0.071 4.281 4.350 0.003 0.000 0.190 82 E C 1.524 178.164 176.600 0.066 0.000 0.982 82 E CA 1.469 57.889 56.400 0.035 0.000 0.803 82 E CB -0.114 29.605 29.700 0.032 0.000 0.755 82 E HN 0.384 nan 8.360 nan 0.000 0.453 83 A N -0.968 121.892 122.820 0.066 0.000 2.021 83 A HA 0.042 4.364 4.320 0.003 0.000 0.216 83 A C 1.470 179.217 177.584 0.272 0.000 1.163 83 A CA 0.859 52.958 52.037 0.104 0.000 0.676 83 A CB -0.202 18.831 19.000 0.056 0.000 0.818 83 A HN 0.319 nan 8.150 nan 0.000 0.453 84 F N -2.224 117.760 119.950 0.056 0.000 2.711 84 F HA 0.346 4.874 4.527 0.002 0.000 0.296 84 F C 2.059 177.864 175.800 0.008 0.000 1.096 84 F CA 0.130 58.148 58.000 0.030 0.000 1.280 84 F CB -0.146 38.868 39.000 0.022 0.000 1.060 84 F HN 0.364 nan 8.300 nan 0.000 0.608 85 G N 0.236 109.151 108.800 0.191 0.000 2.363 85 G HA2 -0.101 3.861 3.960 0.003 0.000 0.238 85 G HA3 -0.101 3.861 3.960 0.003 0.000 0.238 85 G C 0.703 175.649 174.900 0.077 0.000 1.062 85 G CA 0.303 45.462 45.100 0.098 0.000 0.629 85 G HN 0.885 nan 8.290 nan 0.000 0.514 86 G N -1.451 107.409 108.800 0.099 0.000 2.554 86 G HA2 0.695 4.656 3.960 0.003 0.000 0.306 86 G HA3 0.695 4.656 3.960 0.003 0.000 0.306 86 G C -2.162 172.791 174.900 0.089 0.000 1.320 86 G CA 0.060 45.198 45.100 0.062 0.000 0.800 86 G HN 1.226 nan 8.290 nan 0.000 0.481 87 L N -0.205 121.041 121.223 0.038 0.000 2.422 87 L HA 0.636 4.978 4.340 0.003 0.000 0.264 87 L C -0.123 176.684 176.870 -0.105 0.000 0.984 87 L CA -0.591 54.265 54.840 0.026 0.000 0.819 87 L CB 2.199 44.330 42.059 0.119 0.000 1.330 87 L HN 0.627 nan 8.230 nan 0.000 0.410 88 D N 2.069 122.307 120.400 -0.270 0.000 2.490 88 D HA 0.074 4.715 4.640 0.003 0.000 0.244 88 D C -0.703 175.345 176.300 -0.420 0.000 0.979 88 D CA 1.215 54.893 54.000 -0.536 0.000 0.924 88 D CB 0.530 40.688 40.800 -1.071 0.000 1.075 88 D HN 0.294 nan 8.370 nan 0.000 0.488 89 Y N 0.192 120.509 120.300 0.028 0.000 2.499 89 Y HA 0.565 5.116 4.550 0.002 0.000 0.347 89 Y C -0.309 175.636 175.900 0.074 0.000 0.987 89 Y CA -1.025 57.097 58.100 0.036 0.000 1.044 89 Y CB 1.967 40.437 38.460 0.017 0.000 1.245 89 Y HN -0.233 nan 8.280 nan 0.000 0.461 90 L N 2.865 124.232 121.223 0.241 0.000 2.376 90 L HA 0.734 5.076 4.340 0.003 0.000 0.275 90 L C -1.619 175.352 176.870 0.169 0.000 0.987 90 L CA -0.882 54.076 54.840 0.196 0.000 0.828 90 L CB 1.250 43.423 42.059 0.190 0.000 1.249 90 L HN 0.496 nan 8.230 nan 0.000 0.409 91 V N 4.346 124.352 119.914 0.153 0.000 2.333 91 V HA 0.240 4.361 4.120 0.003 0.000 0.274 91 V C -0.050 176.135 176.094 0.151 0.000 1.028 91 V CA -0.537 61.839 62.300 0.127 0.000 0.851 91 V CB 0.884 32.758 31.823 0.084 0.000 1.000 91 V HN 0.622 nan 8.190 nan 0.000 0.456 92 H N 5.470 124.578 119.070 0.063 0.000 2.741 92 H HA 0.520 5.078 4.556 0.003 0.000 0.282 92 H C 0.140 175.502 175.328 0.058 0.000 1.122 92 H CA -0.099 55.985 56.048 0.060 0.000 1.293 92 H CB 1.417 31.209 29.762 0.050 0.000 1.415 92 H HN 0.678 nan 8.280 nan 0.000 0.472 93 A N 7.296 130.011 122.820 -0.175 0.000 2.676 93 A HA 0.267 4.589 4.320 0.003 0.000 0.297 93 A C 0.184 177.661 177.584 -0.179 0.000 1.132 93 A CA -0.454 51.518 52.037 -0.108 0.000 0.972 93 A CB -0.223 18.773 19.000 -0.006 0.000 1.197 93 A HN 0.599 nan 8.150 nan 0.000 0.524 94 I N 1.417 121.726 120.570 -0.434 0.000 2.325 94 I HA 0.530 4.702 4.170 0.003 0.000 0.291 94 I C 0.377 176.425 176.117 -0.115 0.000 1.019 94 I CA -0.041 61.095 61.300 -0.274 0.000 1.302 94 I CB 1.536 39.332 38.000 -0.341 0.000 1.401 94 I HN 0.300 nan 8.210 nan 0.000 0.485 95 A N 7.014 129.839 122.820 0.007 0.000 2.488 95 A HA 0.830 5.152 4.320 0.003 0.000 0.298 95 A C -1.460 176.217 177.584 0.155 0.000 1.044 95 A CA -0.385 51.693 52.037 0.068 0.000 0.693 95 A CB 1.460 20.490 19.000 0.050 0.000 1.272 95 A HN 0.572 nan 8.150 nan 0.000 0.402 96 F N 1.320 121.246 119.950 -0.040 0.000 2.654 96 F HA 0.694 5.223 4.527 0.003 0.000 0.314 96 F C -0.726 175.037 175.800 -0.061 0.000 1.116 96 F CA 0.165 58.137 58.000 -0.047 0.000 1.017 96 F CB 1.576 40.559 39.000 -0.028 0.000 1.285 96 F HN 1.186 nan 8.300 nan 0.000 0.448 97 A N 5.598 127.764 122.820 -1.090 0.000 2.486 97 A HA 0.847 5.168 4.320 0.003 0.000 0.300 97 A C -3.087 173.748 177.584 -1.248 0.000 1.048 97 A CA -1.907 49.561 52.037 -0.948 0.000 0.696 97 A CB 1.548 20.263 19.000 -0.476 0.000 1.278 97 A HN 0.434 nan 8.150 nan 0.000 0.405 98 P HA 0.061 nan 4.420 nan 0.000 0.266 98 P C 0.833 177.998 177.300 -0.225 0.000 1.195 98 P CA -0.153 62.745 63.100 -0.338 0.000 0.768 98 P CB 0.529 32.193 31.700 -0.061 0.000 0.838 99 R N 2.322 122.754 120.500 -0.115 0.000 2.189 99 R HA -0.141 4.200 4.340 0.003 0.000 0.223 99 R C 0.867 177.140 176.300 -0.045 0.000 1.092 99 R CA 1.433 57.485 56.100 -0.080 0.000 0.989 99 R CB -0.575 29.705 30.300 -0.033 0.000 0.876 99 R HN 0.304 nan 8.270 nan 0.000 0.457 100 E N 1.624 121.809 120.200 -0.024 0.000 2.160 100 E HA -0.120 4.232 4.350 0.003 0.000 0.195 100 E C 1.996 178.592 176.600 -0.007 0.000 0.991 100 E CA 1.803 58.200 56.400 -0.006 0.000 0.810 100 E CB -0.130 29.576 29.700 0.009 0.000 0.742 100 E HN 0.553 nan 8.360 nan 0.000 0.466 101 A N -0.027 122.777 122.820 -0.025 0.000 2.021 101 A HA -0.032 4.290 4.320 0.003 0.000 0.216 101 A C 1.837 179.414 177.584 -0.011 0.000 1.163 101 A CA 0.794 52.828 52.037 -0.005 0.000 0.676 101 A CB -0.021 18.970 19.000 -0.015 0.000 0.818 101 A HN 0.094 nan 8.150 nan 0.000 0.453 102 M N 0.272 119.838 119.600 -0.057 0.000 2.506 102 M HA 0.156 4.637 4.480 0.003 0.000 0.260 102 M C 0.114 176.407 176.300 -0.011 0.000 1.104 102 M CA 0.555 55.821 55.300 -0.058 0.000 1.112 102 M CB -0.647 31.884 32.600 -0.116 0.000 1.401 102 M HN 0.220 nan 8.290 nan 0.000 0.473 103 E N 0.054 120.252 120.200 -0.003 0.000 2.250 103 E HA 0.526 4.877 4.350 0.003 0.000 0.265 103 E C 0.801 177.418 176.600 0.029 0.000 1.033 103 E CA 0.220 56.629 56.400 0.015 0.000 0.888 103 E CB 0.860 30.565 29.700 0.009 0.000 1.151 103 E HN 0.321 nan 8.360 nan 0.000 0.412 104 G N 1.807 110.628 108.800 0.035 0.000 2.564 104 G HA2 -0.313 3.649 3.960 0.003 0.000 0.273 104 G HA3 -0.313 3.649 3.960 0.003 0.000 0.273 104 G C -0.379 174.559 174.900 0.063 0.000 1.242 104 G CA 0.008 45.132 45.100 0.041 0.000 0.951 104 G HN 0.483 nan 8.290 nan 0.000 0.564 105 R N -0.929 119.609 120.500 0.064 0.000 2.604 105 R HA 0.493 4.835 4.340 0.003 0.000 0.287 105 R C 0.871 177.245 176.300 0.124 0.000 0.970 105 R CA -0.397 55.760 56.100 0.094 0.000 0.946 105 R CB 1.239 31.580 30.300 0.068 0.000 1.127 105 R HN 0.571 nan 8.270 nan 0.000 0.473 106 Y N 2.236 122.572 120.300 0.061 0.000 2.165 106 Y HA -0.211 4.339 4.550 0.001 0.000 0.286 106 Y C 1.839 177.787 175.900 0.080 0.000 1.155 106 Y CA 1.623 59.773 58.100 0.084 0.000 1.164 106 Y CB -0.103 38.416 38.460 0.099 0.000 0.978 106 Y HN 0.667 nan 8.280 nan 0.000 0.513 107 I N -0.008 120.520 120.570 -0.071 0.000 2.530 107 I HA -0.270 3.901 4.170 0.003 0.000 0.257 107 I C 0.813 176.838 176.117 -0.153 0.000 1.179 107 I CA 1.760 62.965 61.300 -0.158 0.000 1.440 107 I CB -0.244 37.737 38.000 -0.030 0.000 1.087 107 I HN 0.218 nan 8.210 nan 0.000 0.440 108 D N 0.572 120.918 120.400 -0.090 0.000 2.328 108 D HA 0.057 4.698 4.640 0.003 0.000 0.221 108 D C 0.442 176.704 176.300 -0.064 0.000 1.072 108 D CA 0.219 54.182 54.000 -0.063 0.000 0.850 108 D CB 0.032 40.821 40.800 -0.020 0.000 0.922 108 D HN 0.232 nan 8.370 nan 0.000 0.516 109 T N 1.802 116.297 114.554 -0.100 0.000 2.908 109 T HA 0.070 4.422 4.350 0.003 0.000 0.301 109 T C 0.901 175.583 174.700 -0.029 0.000 1.019 109 T CA -0.037 62.045 62.100 -0.029 0.000 1.152 109 T CB 0.993 69.887 68.868 0.043 0.000 0.966 109 T HN -0.033 nan 8.240 nan 0.000 0.540 110 R N 1.962 122.471 120.500 0.015 0.000 2.539 110 R HA 0.216 4.557 4.340 0.003 0.000 0.275 110 R C 1.841 178.168 176.300 0.045 0.000 1.077 110 R CA -0.686 55.420 56.100 0.010 0.000 1.097 110 R CB 0.773 31.085 30.300 0.021 0.000 1.018 110 R HN 0.655 nan 8.270 nan 0.000 0.483 111 R N 1.328 121.831 120.500 0.005 0.000 2.094 111 R HA -0.241 4.100 4.340 0.003 0.000 0.239 111 R C 1.556 177.921 176.300 0.109 0.000 1.137 111 R CA 1.810 57.918 56.100 0.014 0.000 0.943 111 R CB 0.071 30.355 30.300 -0.028 0.000 0.850 111 R HN 0.522 nan 8.270 nan 0.000 0.433 112 Q N 0.383 120.234 119.800 0.084 0.000 2.167 112 Q HA -0.117 4.225 4.340 0.003 0.000 0.202 112 Q C 1.643 177.723 176.000 0.134 0.000 0.970 112 Q CA 1.327 57.191 55.803 0.101 0.000 0.855 112 Q CB -0.189 28.590 28.738 0.069 0.000 0.911 112 Q HN 0.451 nan 8.270 nan 0.000 0.438 113 D N -0.774 119.704 120.400 0.130 0.000 2.117 113 D HA -0.144 4.498 4.640 0.003 0.000 0.198 113 D C 1.584 177.982 176.300 0.163 0.000 0.982 113 D CA 0.607 54.680 54.000 0.120 0.000 0.828 113 D CB -0.386 40.464 40.800 0.083 0.000 0.967 113 D HN 0.317 nan 8.370 nan 0.000 0.464 114 W N 1.341 122.648 121.300 0.012 0.000 2.355 114 W HA -0.093 4.569 4.660 0.003 0.000 0.309 114 W C 2.072 178.619 176.519 0.047 0.000 1.206 114 W CA 1.033 58.396 57.345 0.030 0.000 1.284 114 W CB -0.279 29.191 29.460 0.015 0.000 1.145 114 W HN -0.100 nan 8.180 nan 0.000 0.502 115 L N -0.049 121.445 121.223 0.452 0.000 2.046 115 L HA -0.230 4.112 4.340 0.003 0.000 0.208 115 L C 2.427 179.375 176.870 0.130 0.000 1.077 115 L CA 1.021 56.047 54.840 0.310 0.000 0.747 115 L CB -1.145 41.071 42.059 0.261 0.000 0.896 115 L HN 0.105 nan 8.230 nan 0.000 0.432 116 L N -0.022 121.279 121.223 0.131 0.000 2.056 116 L HA -0.115 4.226 4.340 0.003 0.000 0.207 116 L C 2.623 179.567 176.870 0.123 0.000 1.078 116 L CA 1.913 56.835 54.840 0.136 0.000 0.749 116 L CB -0.711 41.459 42.059 0.186 0.000 0.901 116 L HN 0.147 nan 8.230 nan 0.000 0.433 117 A N -0.617 122.222 122.820 0.032 0.000 1.883 117 A HA -0.174 4.148 4.320 0.003 0.000 0.217 117 A C 2.175 179.707 177.584 -0.088 0.000 1.186 117 A CA 1.854 53.854 52.037 -0.062 0.000 0.624 117 A CB -0.832 18.052 19.000 -0.195 0.000 0.822 117 A HN 0.411 nan 8.150 nan 0.000 0.444 118 L N -0.471 120.636 121.223 -0.193 0.000 2.093 118 L HA -0.150 4.192 4.340 0.003 0.000 0.208 118 L C 2.487 179.363 176.870 0.011 0.000 1.085 118 L CA 2.175 56.905 54.840 -0.182 0.000 0.755 118 L CB -1.225 40.616 42.059 -0.363 0.000 0.904 118 L HN 0.672 nan 8.230 nan 0.000 0.435 119 E N -0.204 120.031 120.200 0.059 0.000 2.051 119 E HA -0.178 4.173 4.350 0.003 0.000 0.192 119 E C 2.179 178.890 176.600 0.186 0.000 0.991 119 E CA 1.468 57.952 56.400 0.140 0.000 0.799 119 E CB 0.248 30.011 29.700 0.105 0.000 0.748 119 E HN 0.231 nan 8.360 nan 0.000 0.449 120 V N 0.191 120.200 119.914 0.158 0.000 2.488 120 V HA -0.119 4.003 4.120 0.003 0.000 0.246 120 V C 2.115 178.308 176.094 0.166 0.000 1.046 120 V CA 1.715 64.114 62.300 0.165 0.000 1.053 120 V CB 0.125 32.066 31.823 0.197 0.000 0.679 120 V HN 0.196 nan 8.190 nan 0.000 0.458 121 S N -0.718 115.064 115.700 0.137 0.000 2.486 121 S HA 0.312 4.784 4.470 0.003 0.000 0.220 121 S C 1.736 176.432 174.600 0.160 0.000 1.011 121 S CA 0.859 59.138 58.200 0.132 0.000 0.921 121 S CB 0.528 63.763 63.200 0.058 0.000 0.785 121 S HN 0.609 nan 8.310 nan 0.000 0.517 122 A N -0.285 122.606 122.820 0.118 0.000 1.971 122 A HA 0.327 4.648 4.320 0.003 0.000 0.200 122 A C 1.591 179.218 177.584 0.073 0.000 1.658 122 A CA -0.027 52.058 52.037 0.081 0.000 0.962 122 A CB -0.914 18.113 19.000 0.044 0.000 1.053 122 A HN 0.366 nan 8.150 nan 0.000 0.533 123 Y N 2.698 123.014 120.300 0.026 0.000 2.274 123 Y HA -0.221 4.330 4.550 0.002 0.000 0.290 123 Y C 2.701 178.623 175.900 0.038 0.000 1.145 123 Y CA 1.843 59.956 58.100 0.022 0.000 1.203 123 Y CB -0.212 38.264 38.460 0.027 0.000 0.984 123 Y HN 0.415 nan 8.280 nan 0.000 0.533 124 S N -0.213 115.500 115.700 0.022 0.000 2.400 124 S HA -0.256 4.216 4.470 0.003 0.000 0.232 124 S C 1.983 176.535 174.600 -0.081 0.000 1.025 124 S CA 1.411 59.629 58.200 0.030 0.000 0.993 124 S CB -1.144 62.195 63.200 0.231 0.000 0.808 124 S HN 0.476 nan 8.310 nan 0.000 0.478 125 L N 1.839 122.923 121.223 -0.232 0.000 2.046 125 L HA 0.022 4.364 4.340 0.003 0.000 0.208 125 L C 2.464 179.148 176.870 -0.310 0.000 1.077 125 L CA 1.446 56.004 54.840 -0.470 0.000 0.747 125 L CB -0.709 40.974 42.059 -0.627 0.000 0.896 125 L HN 0.243 nan 8.230 nan 0.000 0.432 126 V N 0.075 119.770 119.914 -0.364 0.000 2.295 126 V HA -0.282 3.840 4.120 0.003 0.000 0.246 126 V C 2.813 178.671 176.094 -0.394 0.000 1.049 126 V CA 1.636 63.719 62.300 -0.361 0.000 1.024 126 V CB -1.517 30.066 31.823 -0.401 0.000 0.648 126 V HN 0.600 nan 8.190 nan 0.000 0.447 127 A N 0.671 123.145 122.820 -0.578 0.000 1.883 127 A HA -0.184 4.137 4.320 0.003 0.000 0.217 127 A C 2.416 179.874 177.584 -0.210 0.000 1.186 127 A CA 2.616 54.437 52.037 -0.359 0.000 0.624 127 A CB -0.837 17.994 19.000 -0.281 0.000 0.822 127 A HN 0.673 nan 8.150 nan 0.000 0.444 128 V N -2.744 117.086 119.914 -0.140 0.000 2.488 128 V HA 0.094 4.216 4.120 0.003 0.000 0.246 128 V C 2.515 178.479 176.094 -0.217 0.000 1.046 128 V CA 1.580 63.838 62.300 -0.070 0.000 1.053 128 V CB -1.349 30.590 31.823 0.195 0.000 0.679 128 V HN 0.522 nan 8.190 nan 0.000 0.458 129 A N 0.739 123.456 122.820 -0.171 0.000 1.902 129 A HA -0.202 4.119 4.320 0.003 0.000 0.217 129 A C 2.519 179.975 177.584 -0.214 0.000 1.181 129 A CA 2.130 54.071 52.037 -0.160 0.000 0.623 129 A CB -0.734 18.192 19.000 -0.122 0.000 0.818 129 A HN 0.576 nan 8.150 nan 0.000 0.443 130 R N -0.515 119.851 120.500 -0.224 0.000 2.081 130 R HA -0.117 4.225 4.340 0.003 0.000 0.235 130 R C 2.336 178.462 176.300 -0.291 0.000 1.131 130 R CA 1.683 57.661 56.100 -0.204 0.000 0.960 130 R CB -0.185 30.020 30.300 -0.158 0.000 0.856 130 R HN 0.532 nan 8.270 nan 0.000 0.436 131 R N -0.599 119.613 120.500 -0.481 0.000 2.119 131 R HA 0.049 4.391 4.340 0.003 0.000 0.222 131 R C 2.182 177.961 176.300 -0.867 0.000 1.088 131 R CA 0.958 56.627 56.100 -0.718 0.000 0.984 131 R CB -0.064 29.623 30.300 -1.021 0.000 0.884 131 R HN 0.205 nan 8.270 nan 0.000 0.447 132 A N 1.118 123.450 122.820 -0.813 0.000 2.014 132 A HA -0.173 4.148 4.320 0.003 0.000 0.218 132 A C 1.957 179.450 177.584 -0.153 0.000 1.163 132 A CA 1.074 52.914 52.037 -0.329 0.000 0.652 132 A CB -0.310 18.654 19.000 -0.060 0.000 0.808 132 A HN 0.380 nan 8.150 nan 0.000 0.449 133 E N 0.254 120.351 120.200 -0.173 0.000 2.086 133 E HA -0.209 4.142 4.350 0.003 0.000 0.205 133 E C -0.630 175.925 176.600 -0.075 0.000 1.027 133 E CA 1.941 58.277 56.400 -0.106 0.000 0.830 133 E CB -0.632 29.002 29.700 -0.109 0.000 0.751 133 E HN 0.506 nan 8.360 nan 0.000 0.456 134 P HA -0.120 nan 4.420 nan 0.000 0.223 134 P C 1.295 178.580 177.300 -0.026 0.000 1.151 134 P CA 1.092 64.162 63.100 -0.049 0.000 0.787 134 P CB -0.011 31.659 31.700 -0.050 0.000 0.788 135 L N -1.492 119.723 121.223 -0.014 0.000 2.354 135 L HA 0.117 4.458 4.340 0.003 0.000 0.212 135 L C 1.387 178.263 176.870 0.010 0.000 1.091 135 L CA -0.018 54.834 54.840 0.020 0.000 0.828 135 L CB -0.452 41.653 42.059 0.077 0.000 0.973 135 L HN -0.097 nan 8.230 nan 0.000 0.461 136 L N 1.488 122.708 121.223 -0.004 0.000 2.477 136 L HA 0.076 4.418 4.340 0.003 0.000 0.272 136 L C 0.511 177.364 176.870 -0.029 0.000 1.157 136 L CA 0.159 54.991 54.840 -0.013 0.000 0.889 136 L CB 0.319 42.372 42.059 -0.010 0.000 1.158 136 L HN 0.153 nan 8.230 nan 0.000 0.473 137 R N 1.976 122.448 120.500 -0.047 0.000 2.560 137 R HA 0.162 4.504 4.340 0.003 0.000 0.270 137 R C -0.094 176.180 176.300 -0.043 0.000 1.074 137 R CA -0.770 55.299 56.100 -0.051 0.000 1.140 137 R CB 0.555 30.810 30.300 -0.075 0.000 1.073 137 R HN 0.457 nan 8.270 nan 0.000 0.527 138 E N 0.256 120.435 120.200 -0.034 0.000 2.452 138 E HA 0.031 4.383 4.350 0.003 0.000 0.261 138 E C 0.708 177.295 176.600 -0.022 0.000 0.987 138 E CA 1.514 57.899 56.400 -0.025 0.000 0.926 138 E CB 0.291 29.978 29.700 -0.022 0.000 0.934 138 E HN 0.685 nan 8.360 nan 0.000 0.452 139 G N 2.436 111.231 108.800 -0.008 0.000 2.199 139 G HA2 -0.229 3.732 3.960 0.003 0.000 0.254 139 G HA3 -0.229 3.732 3.960 0.003 0.000 0.254 139 G C 0.530 175.459 174.900 0.048 0.000 0.982 139 G CA 0.004 45.111 45.100 0.011 0.000 0.632 139 G HN 0.916 nan 8.290 nan 0.000 0.529 140 G N -0.579 108.235 108.800 0.024 0.000 2.588 140 G HA2 0.799 4.760 3.960 0.003 0.000 0.281 140 G HA3 0.799 4.760 3.960 0.003 0.000 0.281 140 G C 0.382 175.348 174.900 0.110 0.000 1.236 140 G CA 0.219 45.352 45.100 0.056 0.000 0.969 140 G HN 1.593 nan 8.290 nan 0.000 0.504 141 G N -1.754 107.150 108.800 0.173 0.000 2.523 141 G HA2 0.482 4.444 3.960 0.003 0.000 0.291 141 G HA3 0.482 4.444 3.960 0.003 0.000 0.291 141 G C -1.613 173.367 174.900 0.133 0.000 1.450 141 G CA -0.828 44.345 45.100 0.121 0.000 0.790 141 G HN 0.656 nan 8.290 nan 0.000 0.496 142 I N 0.320 120.936 120.570 0.077 0.000 2.465 142 I HA 0.597 4.768 4.170 0.003 0.000 0.291 142 I C -0.626 175.522 176.117 0.051 0.000 1.014 142 I CA -1.237 60.107 61.300 0.073 0.000 1.093 142 I CB 2.055 40.080 38.000 0.042 0.000 1.267 142 I HN 0.353 nan 8.210 nan 0.000 0.431 143 V N 5.358 125.311 119.914 0.064 0.000 2.604 143 V HA 0.644 4.765 4.120 0.003 0.000 0.305 143 V C -0.444 175.707 176.094 0.096 0.000 1.043 143 V CA 0.046 62.378 62.300 0.054 0.000 0.888 143 V CB 2.287 34.126 31.823 0.027 0.000 0.995 143 V HN 0.873 nan 8.190 nan 0.000 0.429 144 T N 5.807 120.417 114.554 0.092 0.000 2.888 144 T HA 0.723 5.075 4.350 0.003 0.000 0.288 144 T C -1.203 173.565 174.700 0.113 0.000 1.063 144 T CA -0.552 61.645 62.100 0.162 0.000 1.010 144 T CB 1.461 70.433 68.868 0.174 0.000 1.214 144 T HN 0.576 nan 8.240 nan 0.000 0.533 145 L N 1.797 123.102 121.223 0.136 0.000 2.346 145 L HA 0.701 5.042 4.340 0.003 0.000 0.276 145 L C 0.248 177.182 176.870 0.107 0.000 1.006 145 L CA -0.584 54.314 54.840 0.096 0.000 0.817 145 L CB 2.172 44.287 42.059 0.093 0.000 1.272 145 L HN 0.677 nan 8.230 nan 0.000 0.421 146 T N 0.577 115.176 114.554 0.075 0.000 2.716 146 T HA 0.628 4.979 4.350 0.003 0.000 0.286 146 T C -2.044 172.744 174.700 0.147 0.000 1.052 146 T CA -0.337 61.822 62.100 0.097 0.000 1.024 146 T CB 1.516 70.401 68.868 0.028 0.000 1.349 146 T HN 0.407 nan 8.240 nan 0.000 0.525 147 Y N 0.334 120.619 120.300 -0.026 0.000 2.552 147 Y HA 0.418 4.969 4.550 0.003 0.000 0.337 147 Y C -0.015 175.892 175.900 0.013 0.000 1.094 147 Y CA -1.288 56.783 58.100 -0.048 0.000 1.028 147 Y CB 1.079 39.465 38.460 -0.123 0.000 1.321 147 Y HN 0.701 nan 8.280 nan 0.000 0.456 148 Y N 3.840 123.616 120.300 -0.874 0.000 2.298 148 Y HA -0.185 4.367 4.550 0.003 0.000 0.287 148 Y C 1.956 177.594 175.900 -0.437 0.000 1.164 148 Y CA 2.217 60.031 58.100 -0.476 0.000 1.229 148 Y CB -0.722 37.514 38.460 -0.373 0.000 0.977 148 Y HN 0.727 nan 8.280 nan 0.000 0.538 149 A N -0.495 121.905 122.820 -0.700 0.000 2.084 149 A HA -0.231 4.091 4.320 0.003 0.000 0.221 149 A C 2.480 179.972 177.584 -0.153 0.000 1.161 149 A CA 1.957 53.780 52.037 -0.356 0.000 0.653 149 A CB -1.205 17.636 19.000 -0.266 0.000 0.802 149 A HN 0.612 nan 8.150 nan 0.000 0.457 150 S N -0.686 114.965 115.700 -0.083 0.000 2.400 150 S HA -0.153 4.319 4.470 0.003 0.000 0.232 150 S C 1.529 176.103 174.600 -0.043 0.000 1.025 150 S CA 1.457 59.652 58.200 -0.010 0.000 0.993 150 S CB -0.157 63.064 63.200 0.035 0.000 0.808 150 S HN 0.586 nan 8.310 nan 0.000 0.478 151 E N 0.439 120.580 120.200 -0.100 0.000 2.290 151 E HA 0.308 4.660 4.350 0.003 0.000 0.197 151 E C 0.029 176.511 176.600 -0.197 0.000 0.948 151 E CA 0.583 56.933 56.400 -0.084 0.000 0.895 151 E CB 0.297 30.026 29.700 0.047 0.000 0.865 151 E HN 0.372 nan 8.360 nan 0.000 0.486 152 K N 0.548 120.700 120.400 -0.412 0.000 2.435 152 K HA 0.409 4.731 4.320 0.003 0.000 0.251 152 K C -0.570 175.844 176.600 -0.311 0.000 0.954 152 K CA -0.976 55.060 56.287 -0.417 0.000 0.820 152 K CB 2.647 34.722 32.500 -0.709 0.000 1.292 152 K HN -0.232 nan 8.250 nan 0.000 0.436 153 V N 2.046 121.857 119.914 -0.172 0.000 2.455 153 V HA 0.170 4.292 4.120 0.003 0.000 0.273 153 V C -0.082 175.982 176.094 -0.050 0.000 1.045 153 V CA -0.599 61.651 62.300 -0.084 0.000 0.976 153 V CB 1.011 32.815 31.823 -0.032 0.000 0.993 153 V HN 0.337 nan 8.190 nan 0.000 0.475 154 V N 8.004 127.916 119.914 -0.003 0.000 2.350 154 V HA 0.332 4.453 4.120 0.003 0.000 0.285 154 V C -2.189 173.979 176.094 0.123 0.000 1.014 154 V CA -1.946 60.397 62.300 0.071 0.000 0.831 154 V CB 1.613 33.497 31.823 0.102 0.000 1.000 154 V HN 0.746 nan 8.190 nan 0.000 0.433 155 P HA 0.107 nan 4.420 nan 0.000 0.263 155 P C 0.467 177.853 177.300 0.144 0.000 1.175 155 P CA 0.308 63.474 63.100 0.110 0.000 0.761 155 P CB 0.208 31.961 31.700 0.089 0.000 0.794 156 K N -0.038 120.445 120.400 0.139 0.000 3.583 156 K HA -0.289 4.033 4.320 0.003 0.000 0.287 156 K C 0.984 177.683 176.600 0.166 0.000 1.269 156 K CA 0.882 57.250 56.287 0.135 0.000 0.998 156 K CB -1.945 30.625 32.500 0.117 0.000 1.284 156 K HN 0.394 nan 8.250 nan 0.000 0.472 157 Y N 1.822 122.162 120.300 0.067 0.000 2.395 157 Y HA -0.132 4.419 4.550 0.002 0.000 0.293 157 Y C 1.208 177.128 175.900 0.033 0.000 1.123 157 Y CA 1.663 59.799 58.100 0.060 0.000 1.227 157 Y CB 0.181 38.710 38.460 0.115 0.000 1.012 157 Y HN 0.214 nan 8.280 nan 0.000 0.552 158 N N -0.980 117.789 118.700 0.115 0.000 1.170 158 N HA -0.352 4.390 4.740 0.003 0.000 0.121 158 N C 1.144 176.647 175.510 -0.013 0.000 0.786 158 N CA 1.801 54.905 53.050 0.090 0.000 0.876 158 N CB -1.507 37.070 38.487 0.150 0.000 1.094 158 N HN 0.224 nan 8.380 nan 0.000 0.586 159 V N 1.014 120.989 119.914 0.102 0.000 2.720 159 V HA -0.152 3.970 4.120 0.003 0.000 0.256 159 V C 2.269 178.264 176.094 -0.164 0.000 1.082 159 V CA 1.895 64.210 62.300 0.026 0.000 1.101 159 V CB -0.387 31.460 31.823 0.040 0.000 0.693 159 V HN 0.395 nan 8.190 nan 0.000 0.479 160 M N -0.179 119.262 119.600 -0.265 0.000 2.213 160 M HA -0.089 4.392 4.480 0.003 0.000 0.263 160 M C 2.360 178.652 176.300 -0.012 0.000 1.062 160 M CA 1.914 57.012 55.300 -0.337 0.000 1.105 160 M CB -1.585 30.494 32.600 -0.868 0.000 1.385 160 M HN 0.500 nan 8.290 nan 0.000 0.417 161 A N 0.232 123.159 122.820 0.179 0.000 1.902 161 A HA -0.149 4.173 4.320 0.003 0.000 0.217 161 A C 2.100 179.724 177.584 0.067 0.000 1.181 161 A CA 1.488 53.705 52.037 0.299 0.000 0.623 161 A CB -0.659 18.460 19.000 0.199 0.000 0.818 161 A HN 0.364 nan 8.150 nan 0.000 0.443 162 I N 0.096 120.629 120.570 -0.062 0.000 2.315 162 I HA -0.154 4.018 4.170 0.003 0.000 0.248 162 I C 2.852 178.927 176.117 -0.070 0.000 1.117 162 I CA 1.149 62.406 61.300 -0.071 0.000 1.404 162 I CB -0.629 37.328 38.000 -0.073 0.000 1.071 162 I HN 0.298 nan 8.210 nan 0.000 0.419 163 A N 0.200 122.951 122.820 -0.115 0.000 1.908 163 A HA -0.203 4.119 4.320 0.003 0.000 0.218 163 A C 2.286 179.874 177.584 0.007 0.000 1.181 163 A CA 1.556 53.536 52.037 -0.094 0.000 0.627 163 A CB -0.419 18.515 19.000 -0.110 0.000 0.818 163 A HN 0.185 nan 8.150 nan 0.000 0.445 164 K N -0.013 120.428 120.400 0.069 0.000 2.097 164 K HA 0.002 4.324 4.320 0.003 0.000 0.206 164 K C 2.235 178.878 176.600 0.071 0.000 1.049 164 K CA 1.287 57.638 56.287 0.107 0.000 0.933 164 K CB -0.982 31.634 32.500 0.193 0.000 0.717 164 K HN 0.459 nan 8.250 nan 0.000 0.442 165 A N 1.496 124.349 122.820 0.055 0.000 1.883 165 A HA -0.153 4.169 4.320 0.003 0.000 0.217 165 A C 2.424 180.038 177.584 0.050 0.000 1.186 165 A CA 2.380 54.446 52.037 0.048 0.000 0.624 165 A CB -0.722 18.301 19.000 0.039 0.000 0.822 165 A HN 0.302 nan 8.150 nan 0.000 0.444 166 A N -0.840 122.003 122.820 0.037 0.000 1.933 166 A HA -0.005 4.316 4.320 0.003 0.000 0.218 166 A C 2.143 179.751 177.584 0.040 0.000 1.175 166 A CA 1.705 53.764 52.037 0.037 0.000 0.628 166 A CB -0.553 18.457 19.000 0.017 0.000 0.814 166 A HN 0.678 nan 8.150 nan 0.000 0.444 167 L N 0.028 121.274 121.223 0.039 0.000 2.056 167 L HA -0.116 4.226 4.340 0.003 0.000 0.207 167 L C 2.191 179.082 176.870 0.036 0.000 1.078 167 L CA 2.334 57.194 54.840 0.032 0.000 0.749 167 L CB -0.557 41.536 42.059 0.056 0.000 0.901 167 L HN 0.509 nan 8.230 nan 0.000 0.433 168 E N -0.393 119.836 120.200 0.049 0.000 2.072 168 E HA -0.196 4.155 4.350 0.003 0.000 0.191 168 E C 2.186 178.832 176.600 0.077 0.000 0.985 168 E CA 1.076 57.507 56.400 0.051 0.000 0.801 168 E CB -0.349 29.380 29.700 0.048 0.000 0.750 168 E HN 0.640 nan 8.360 nan 0.000 0.452 169 A N 1.089 123.965 122.820 0.094 0.000 1.940 169 A HA -0.199 4.122 4.320 0.003 0.000 0.219 169 A C 2.338 180.044 177.584 0.203 0.000 1.176 169 A CA 1.694 53.824 52.037 0.154 0.000 0.631 169 A CB -0.460 18.618 19.000 0.130 0.000 0.814 169 A HN 0.118 nan 8.150 nan 0.000 0.446 170 S N -0.461 115.308 115.700 0.115 0.000 2.368 170 S HA -0.130 4.342 4.470 0.003 0.000 0.225 170 S C 1.884 176.545 174.600 0.103 0.000 1.030 170 S CA 1.325 59.584 58.200 0.098 0.000 0.999 170 S CB -0.505 62.706 63.200 0.018 0.000 0.844 170 S HN 0.352 nan 8.310 nan 0.000 0.459 171 V N 2.154 122.106 119.914 0.064 0.000 2.282 171 V HA -0.252 3.870 4.120 0.003 0.000 0.249 171 V C 2.497 178.631 176.094 0.066 0.000 1.057 171 V CA 1.830 64.156 62.300 0.044 0.000 1.032 171 V CB -0.622 31.217 31.823 0.026 0.000 0.645 171 V HN 0.404 nan 8.190 nan 0.000 0.447 172 R N -1.449 119.101 120.500 0.084 0.000 2.073 172 R HA -0.162 4.180 4.340 0.003 0.000 0.234 172 R C 2.323 178.623 176.300 -0.000 0.000 1.134 172 R CA 2.026 58.139 56.100 0.023 0.000 0.952 172 R CB -0.518 29.770 30.300 -0.020 0.000 0.850 172 R HN 0.526 nan 8.270 nan 0.000 0.433 173 Y N 0.928 121.271 120.300 0.071 0.000 2.224 173 Y HA -0.159 4.392 4.550 0.002 0.000 0.289 173 Y C 2.246 178.226 175.900 0.134 0.000 1.146 173 Y CA 1.116 59.293 58.100 0.128 0.000 1.182 173 Y CB -0.166 38.352 38.460 0.096 0.000 0.983 173 Y HN -0.006 nan 8.280 nan 0.000 0.524 174 L N -1.126 120.207 121.223 0.184 0.000 2.093 174 L HA -0.197 4.145 4.340 0.003 0.000 0.208 174 L C 2.666 179.565 176.870 0.047 0.000 1.085 174 L CA 0.896 55.785 54.840 0.082 0.000 0.755 174 L CB -0.787 41.290 42.059 0.029 0.000 0.904 174 L HN 0.213 nan 8.230 nan 0.000 0.435 175 A N -0.307 122.547 122.820 0.055 0.000 1.902 175 A HA -0.295 4.026 4.320 0.003 0.000 0.217 175 A C 2.215 179.831 177.584 0.054 0.000 1.181 175 A CA 1.736 53.795 52.037 0.038 0.000 0.623 175 A CB -0.881 18.138 19.000 0.032 0.000 0.818 175 A HN 0.504 nan 8.150 nan 0.000 0.443 176 Y N 0.924 121.192 120.300 -0.053 0.000 2.181 176 Y HA -0.164 4.388 4.550 0.004 0.000 0.288 176 Y C 2.060 177.944 175.900 -0.027 0.000 1.146 176 Y CA 2.177 60.241 58.100 -0.061 0.000 1.164 176 Y CB -0.405 37.983 38.460 -0.120 0.000 0.982 176 Y HN 0.478 nan 8.280 nan 0.000 0.515 177 E N -0.194 119.857 120.200 -0.248 0.000 2.158 177 E HA -0.055 4.297 4.350 0.003 0.000 0.191 177 E C 2.037 178.517 176.600 -0.200 0.000 0.982 177 E CA 1.047 57.243 56.400 -0.340 0.000 0.823 177 E CB -0.041 29.569 29.700 -0.150 0.000 0.766 177 E HN 0.482 nan 8.360 nan 0.000 0.468 178 L N -0.112 121.045 121.223 -0.112 0.000 2.416 178 L HA 0.124 4.466 4.340 0.003 0.000 0.216 178 L C 2.389 179.219 176.870 -0.068 0.000 1.098 178 L CA 0.294 55.087 54.840 -0.078 0.000 0.840 178 L CB -0.123 41.908 42.059 -0.048 0.000 0.981 178 L HN 0.174 nan 8.230 nan 0.000 0.462 179 G N 1.513 110.274 108.800 -0.066 0.000 2.440 179 G HA2 -0.199 3.762 3.960 0.003 0.000 0.218 179 G HA3 -0.199 3.762 3.960 0.003 0.000 0.218 179 G C -0.689 174.182 174.900 -0.047 0.000 1.154 179 G CA 0.645 45.720 45.100 -0.041 0.000 0.767 179 G HN 0.319 nan 8.290 nan 0.000 0.552 180 P HA 0.038 nan 4.420 nan 0.000 0.222 180 P C 1.448 178.721 177.300 -0.046 0.000 1.147 180 P CA 0.959 64.025 63.100 -0.058 0.000 0.790 180 P CB 0.104 31.756 31.700 -0.080 0.000 0.780 181 K N -1.574 118.797 120.400 -0.049 0.000 2.444 181 K HA 0.224 4.546 4.320 0.003 0.000 0.193 181 K C 1.040 177.623 176.600 -0.030 0.000 1.024 181 K CA 0.561 56.825 56.287 -0.039 0.000 1.077 181 K CB -0.302 32.172 32.500 -0.043 0.000 0.833 181 K HN 0.095 nan 8.250 nan 0.000 0.517 182 G N 1.069 109.854 108.800 -0.026 0.000 2.137 182 G HA2 -0.213 3.748 3.960 0.003 0.000 0.237 182 G HA3 -0.213 3.748 3.960 0.003 0.000 0.237 182 G C -0.118 174.775 174.900 -0.013 0.000 1.002 182 G CA -0.133 44.956 45.100 -0.018 0.000 0.702 182 G HN 0.119 nan 8.290 nan 0.000 0.515 183 V N 0.876 120.780 119.914 -0.015 0.000 2.435 183 V HA 0.619 4.741 4.120 0.003 0.000 0.290 183 V C 0.768 176.860 176.094 -0.003 0.000 1.030 183 V CA -0.744 61.553 62.300 -0.005 0.000 0.881 183 V CB 1.521 33.337 31.823 -0.012 0.000 0.983 183 V HN 0.401 nan 8.190 nan 0.000 0.445 184 R N 2.884 123.389 120.500 0.008 0.000 2.598 184 R HA 0.842 5.184 4.340 0.003 0.000 0.279 184 R C -1.468 174.837 176.300 0.010 0.000 0.984 184 R CA -0.713 55.389 56.100 0.003 0.000 0.999 184 R CB 2.144 32.439 30.300 -0.008 0.000 1.114 184 R HN 0.494 nan 8.270 nan 0.000 0.493 185 V N 2.473 122.391 119.914 0.007 0.000 2.623 185 V HA 0.414 4.535 4.120 0.003 0.000 0.304 185 V C -0.708 175.393 176.094 0.011 0.000 1.054 185 V CA -0.954 61.352 62.300 0.010 0.000 0.882 185 V CB 1.833 33.660 31.823 0.008 0.000 1.002 185 V HN 0.802 nan 8.190 nan 0.000 0.424 186 N N 1.995 120.702 118.700 0.011 0.000 2.416 186 N HA 0.816 5.557 4.740 0.003 0.000 0.276 186 N C -0.879 174.640 175.510 0.015 0.000 1.261 186 N CA -0.470 52.589 53.050 0.013 0.000 0.790 186 N CB 2.848 41.342 38.487 0.013 0.000 1.554 186 N HN 0.801 nan 8.380 nan 0.000 0.481 187 A N 0.946 123.771 122.820 0.007 0.000 2.350 187 A HA 0.707 5.029 4.320 0.003 0.000 0.324 187 A C -0.467 177.100 177.584 -0.028 0.000 1.118 187 A CA -0.593 51.443 52.037 -0.002 0.000 0.783 187 A CB 0.593 19.586 19.000 -0.012 0.000 1.236 187 A HN 0.601 nan 8.150 nan 0.000 0.457 188 I N 1.865 122.422 120.570 -0.022 0.000 2.312 188 I HA 0.217 4.388 4.170 0.003 0.000 0.290 188 I C 0.563 176.616 176.117 -0.108 0.000 1.008 188 I CA -0.114 61.157 61.300 -0.048 0.000 1.226 188 I CB 1.753 39.756 38.000 0.004 0.000 1.371 188 I HN 0.542 nan 8.210 nan 0.000 0.468 189 S N 5.972 121.505 115.700 -0.278 0.000 2.409 189 S HA 0.600 5.072 4.470 0.003 0.000 0.308 189 S C 0.035 174.524 174.600 -0.184 0.000 1.080 189 S CA -0.607 57.356 58.200 -0.396 0.000 1.081 189 S CB 0.158 62.662 63.200 -1.160 0.000 1.009 189 S HN 0.652 nan 8.310 nan 0.000 0.502 190 A N 4.194 127.023 122.820 0.015 0.000 2.310 190 A HA 0.755 5.077 4.320 0.003 0.000 0.299 190 A C 0.861 178.568 177.584 0.205 0.000 1.147 190 A CA -0.317 51.780 52.037 0.099 0.000 0.818 190 A CB 0.425 19.489 19.000 0.106 0.000 1.096 190 A HN 0.882 nan 8.150 nan 0.000 0.495 191 G N 0.887 109.794 108.800 0.177 0.000 2.653 191 G HA2 0.492 4.454 3.960 0.003 0.000 0.265 191 G HA3 0.492 4.454 3.960 0.003 0.000 0.265 191 G C -2.645 172.357 174.900 0.171 0.000 1.237 191 G CA -1.139 44.079 45.100 0.196 0.000 0.946 191 G HN 0.546 nan 8.290 nan 0.000 0.522 192 P HA 0.303 nan 4.420 nan 0.000 0.268 192 P C -0.671 176.830 177.300 0.335 0.000 1.204 192 P CA -0.176 63.024 63.100 0.166 0.000 0.768 192 P CB 1.215 32.844 31.700 -0.118 0.000 0.842 193 V N 4.287 124.483 119.914 0.470 0.000 2.686 193 V HA 0.306 4.427 4.120 0.003 0.000 0.306 193 V C 0.485 176.810 176.094 0.385 0.000 1.065 193 V CA -0.977 61.572 62.300 0.415 0.000 0.894 193 V CB 1.968 33.926 31.823 0.224 0.000 1.004 193 V HN 0.517 nan 8.190 nan 0.000 0.424 194 R N 2.021 122.671 120.500 0.251 0.000 2.474 194 R HA 0.261 4.602 4.340 0.003 0.000 0.339 194 R C 0.005 176.257 176.300 -0.079 0.000 1.033 194 R CA 0.110 56.185 56.100 -0.041 0.000 0.997 194 R CB -0.464 29.757 30.300 -0.132 0.000 0.963 194 R HN 0.747 nan 8.270 nan 0.000 0.438 195 T N -2.007 112.446 114.554 -0.169 0.000 2.883 195 T HA 0.245 4.596 4.350 0.003 0.000 0.284 195 T C 1.241 175.829 174.700 -0.186 0.000 1.041 195 T CA -0.989 61.037 62.100 -0.123 0.000 1.007 195 T CB 1.533 70.361 68.868 -0.067 0.000 1.220 195 T HN 0.124 nan 8.240 nan 0.000 0.552 196 V N 0.886 120.722 119.914 -0.130 0.000 2.626 196 V HA -0.013 4.108 4.120 0.003 0.000 0.252 196 V C 3.018 179.031 176.094 -0.134 0.000 1.067 196 V CA 2.022 64.245 62.300 -0.128 0.000 1.081 196 V CB -1.494 30.275 31.823 -0.089 0.000 0.686 196 V HN 1.045 nan 8.190 nan 0.000 0.468 197 A N 0.195 122.944 122.820 -0.117 0.000 1.969 197 A HA -0.040 4.282 4.320 0.003 0.000 0.218 197 A C 2.406 179.882 177.584 -0.180 0.000 1.169 197 A CA 1.688 53.664 52.037 -0.102 0.000 0.635 197 A CB -0.559 18.411 19.000 -0.050 0.000 0.810 197 A HN 0.550 nan 8.150 nan 0.000 0.445 198 A N 0.315 122.936 122.820 -0.331 0.000 2.019 198 A HA -0.157 4.164 4.320 0.003 0.000 0.219 198 A C 2.138 179.388 177.584 -0.557 0.000 1.164 198 A CA 1.289 52.925 52.037 -0.669 0.000 0.644 198 A CB -0.457 17.668 19.000 -1.458 0.000 0.805 198 A HN 0.594 nan 8.150 nan 0.000 0.449 199 R N -0.057 120.220 120.500 -0.372 0.000 2.189 199 R HA -0.018 4.324 4.340 0.003 0.000 0.223 199 R C 1.497 177.718 176.300 -0.133 0.000 1.092 199 R CA 1.346 57.311 56.100 -0.225 0.000 0.989 199 R CB -0.338 29.863 30.300 -0.165 0.000 0.876 199 R HN 0.419 nan 8.270 nan 0.000 0.457 200 S N 0.676 116.302 115.700 -0.124 0.000 2.593 200 S HA 0.183 4.655 4.470 0.003 0.000 0.217 200 S C 0.584 175.133 174.600 -0.084 0.000 0.966 200 S CA 0.170 58.318 58.200 -0.087 0.000 0.914 200 S CB 0.140 63.294 63.200 -0.075 0.000 0.776 200 S HN 0.133 nan 8.310 nan 0.000 0.523 201 I N 2.333 122.866 120.570 -0.063 0.000 2.328 201 I HA 0.252 4.423 4.170 0.003 0.000 0.287 201 I C -1.965 174.197 176.117 0.075 0.000 1.012 201 I CA -2.299 59.010 61.300 0.015 0.000 1.195 201 I CB 1.756 39.826 38.000 0.116 0.000 1.350 201 I HN -0.119 nan 8.210 nan 0.000 0.464 202 P HA -0.112 nan 4.420 nan 0.000 0.216 202 P C 0.853 178.224 177.300 0.118 0.000 1.150 202 P CA 0.675 63.819 63.100 0.073 0.000 0.837 202 P CB 0.162 31.893 31.700 0.051 0.000 0.786 203 G N -1.787 107.103 108.800 0.150 0.000 2.508 203 G HA2 0.260 4.221 3.960 0.003 0.000 0.301 203 G HA3 0.260 4.221 3.960 0.003 0.000 0.301 203 G C -0.475 174.565 174.900 0.233 0.000 0.965 203 G CA -0.075 45.124 45.100 0.165 0.000 1.339 203 G HN 0.110 nan 8.290 nan 0.000 0.455 204 F N 0.980 120.953 119.950 0.040 0.000 1.868 204 F HA 0.112 4.640 4.527 0.002 0.000 0.245 204 F C 2.409 178.241 175.800 0.052 0.000 1.114 204 F CA 0.648 58.665 58.000 0.029 0.000 1.261 204 F CB 0.096 39.089 39.000 -0.012 0.000 1.620 204 F HN 0.299 nan 8.300 nan 0.000 0.567 205 T N 1.368 116.035 114.554 0.189 0.000 2.759 205 T HA -0.222 4.130 4.350 0.003 0.000 0.269 205 T C 1.870 176.592 174.700 0.038 0.000 1.042 205 T CA 2.039 64.202 62.100 0.104 0.000 1.140 205 T CB -0.273 68.664 68.868 0.114 0.000 0.864 205 T HN 0.155 nan 8.240 nan 0.000 0.455 206 K N 0.049 120.465 120.400 0.027 0.000 2.116 206 K HA 0.024 4.346 4.320 0.003 0.000 0.203 206 K C 2.273 178.857 176.600 -0.027 0.000 1.052 206 K CA 0.911 57.208 56.287 0.016 0.000 0.952 206 K CB -0.134 32.388 32.500 0.036 0.000 0.729 206 K HN 0.147 nan 8.250 nan 0.000 0.446 207 M N -0.100 119.453 119.600 -0.079 0.000 2.200 207 M HA -0.080 4.402 4.480 0.003 0.000 0.265 207 M C 1.703 177.860 176.300 -0.239 0.000 1.066 207 M CA 1.398 56.610 55.300 -0.147 0.000 1.127 207 M CB -0.530 31.987 32.600 -0.137 0.000 1.379 207 M HN 0.238 nan 8.290 nan 0.000 0.420 208 Y N 0.989 121.013 120.300 -0.459 0.000 2.128 208 Y HA -0.278 4.273 4.550 0.002 0.000 0.284 208 Y C 1.779 177.545 175.900 -0.224 0.000 1.154 208 Y CA 2.421 60.253 58.100 -0.447 0.000 1.149 208 Y CB -0.386 37.741 38.460 -0.554 0.000 0.976 208 Y HN 0.315 nan 8.280 nan 0.000 0.505 209 D N -0.368 120.028 120.400 -0.006 0.000 2.117 209 D HA -0.175 4.466 4.640 0.003 0.000 0.197 209 D C 2.262 178.519 176.300 -0.072 0.000 0.987 209 D CA 1.320 55.307 54.000 -0.021 0.000 0.829 209 D CB -0.443 40.378 40.800 0.035 0.000 0.961 209 D HN 0.342 nan 8.370 nan 0.000 0.460 210 R N 0.763 121.220 120.500 -0.071 0.000 2.091 210 R HA -0.123 4.219 4.340 0.003 0.000 0.238 210 R C 2.133 178.391 176.300 -0.069 0.000 1.136 210 R CA 1.063 57.139 56.100 -0.040 0.000 0.959 210 R CB -0.252 30.042 30.300 -0.009 0.000 0.856 210 R HN 0.014 nan 8.270 nan 0.000 0.437 211 V N 1.048 120.821 119.914 -0.235 0.000 2.295 211 V HA -0.236 3.886 4.120 0.003 0.000 0.246 211 V C 2.500 178.514 176.094 -0.134 0.000 1.049 211 V CA 1.915 64.054 62.300 -0.268 0.000 1.024 211 V CB -0.796 30.756 31.823 -0.452 0.000 0.648 211 V HN 0.569 nan 8.190 nan 0.000 0.447 212 A N -0.982 121.709 122.820 -0.214 0.000 1.948 212 A HA -0.290 4.031 4.320 0.003 0.000 0.220 212 A C 2.162 179.707 177.584 -0.065 0.000 1.177 212 A CA 1.997 53.939 52.037 -0.159 0.000 0.636 212 A CB -0.393 18.494 19.000 -0.188 0.000 0.815 212 A HN 0.654 nan 8.150 nan 0.000 0.449 213 Q N -1.888 117.890 119.800 -0.037 0.000 2.354 213 Q HA -0.007 4.335 4.340 0.003 0.000 0.203 213 Q C 1.463 177.475 176.000 0.021 0.000 0.933 213 Q CA 1.416 57.216 55.803 -0.005 0.000 0.901 213 Q CB 0.194 28.933 28.738 0.002 0.000 1.007 213 Q HN 0.648 nan 8.270 nan 0.000 0.495 214 T N 0.287 114.878 114.554 0.063 0.000 3.018 214 T HA 0.219 4.571 4.350 0.003 0.000 0.246 214 T C 0.594 175.339 174.700 0.075 0.000 1.026 214 T CA 0.248 62.403 62.100 0.091 0.000 1.081 214 T CB 0.303 69.291 68.868 0.200 0.000 0.970 214 T HN 0.193 nan 8.240 nan 0.000 0.475 215 A N 2.452 125.348 122.820 0.127 0.000 2.498 215 A HA 0.350 4.672 4.320 0.003 0.000 0.239 215 A C -1.199 176.390 177.584 0.009 0.000 1.068 215 A CA -1.006 51.083 52.037 0.088 0.000 0.766 215 A CB 0.018 19.081 19.000 0.105 0.000 1.003 215 A HN 0.091 nan 8.150 nan 0.000 0.497 216 P HA -0.202 nan 4.420 nan 0.000 0.217 216 P C 1.146 178.433 177.300 -0.022 0.000 1.158 216 P CA 1.361 64.440 63.100 -0.035 0.000 0.887 216 P CB -0.013 31.656 31.700 -0.052 0.000 0.792 217 L N -2.037 119.177 121.223 -0.014 0.000 2.551 217 L HA 0.036 4.378 4.340 0.003 0.000 0.228 217 L C 0.424 177.284 176.870 -0.016 0.000 1.153 217 L CA 0.321 55.152 54.840 -0.014 0.000 0.851 217 L CB -0.491 41.562 42.059 -0.010 0.000 0.959 217 L HN 0.007 nan 8.230 nan 0.000 0.451 218 R N 1.012 121.502 120.500 -0.017 0.000 3.531 218 R HA -0.175 4.167 4.340 0.003 0.000 0.280 218 R C -0.232 176.047 176.300 -0.036 0.000 1.130 218 R CA 0.783 56.870 56.100 -0.022 0.000 0.757 218 R CB -2.327 27.962 30.300 -0.017 0.000 1.218 218 R HN 0.678 nan 8.270 nan 0.000 0.454 219 R N -1.860 118.610 120.500 -0.051 0.000 2.712 219 R HA 0.417 4.759 4.340 0.003 0.000 0.272 219 R C -0.951 175.275 176.300 -0.124 0.000 1.032 219 R CA -1.080 54.972 56.100 -0.081 0.000 0.874 219 R CB 0.846 31.119 30.300 -0.046 0.000 1.256 219 R HN -0.106 nan 8.270 nan 0.000 0.468 220 N N 0.692 119.270 118.700 -0.204 0.000 2.483 220 N HA 0.267 5.008 4.740 0.003 0.000 0.269 220 N C 0.269 175.737 175.510 -0.071 0.000 1.209 220 N CA -0.303 52.609 53.050 -0.230 0.000 0.969 220 N CB 0.944 39.117 38.487 -0.523 0.000 1.173 220 N HN 0.496 nan 8.380 nan 0.000 0.475 221 I N -1.796 118.762 120.570 -0.019 0.000 3.211 221 I HA 0.308 4.479 4.170 0.003 0.000 0.297 221 I C 0.956 177.118 176.117 0.075 0.000 1.095 221 I CA -0.531 60.790 61.300 0.035 0.000 1.239 221 I CB 0.540 38.572 38.000 0.053 0.000 1.455 221 I HN 0.410 nan 8.210 nan 0.000 0.630 222 T N -0.180 114.419 114.554 0.075 0.000 2.950 222 T HA 0.311 4.663 4.350 0.003 0.000 0.288 222 T C 0.609 175.362 174.700 0.090 0.000 1.035 222 T CA -0.230 61.924 62.100 0.091 0.000 1.028 222 T CB 1.658 70.569 68.868 0.072 0.000 1.109 222 T HN 0.900 nan 8.240 nan 0.000 0.514 223 Q N 0.536 120.394 119.800 0.096 0.000 2.170 223 Q HA -0.191 4.151 4.340 0.003 0.000 0.203 223 Q C 1.814 177.862 176.000 0.080 0.000 0.976 223 Q CA 1.822 57.681 55.803 0.094 0.000 0.858 223 Q CB -0.308 28.491 28.738 0.103 0.000 0.907 223 Q HN 0.905 nan 8.270 nan 0.000 0.433 224 E N 1.068 121.311 120.200 0.072 0.000 2.106 224 E HA -0.209 4.142 4.350 0.003 0.000 0.192 224 E C 1.668 178.295 176.600 0.046 0.000 0.984 224 E CA 1.225 57.659 56.400 0.057 0.000 0.806 224 E CB 0.095 29.825 29.700 0.050 0.000 0.750 224 E HN 0.563 nan 8.360 nan 0.000 0.458 225 E N -0.136 120.092 120.200 0.047 0.000 2.110 225 E HA -0.164 4.188 4.350 0.003 0.000 0.193 225 E C 2.166 178.791 176.600 0.042 0.000 0.988 225 E CA 1.331 57.754 56.400 0.038 0.000 0.804 225 E CB 0.144 29.867 29.700 0.038 0.000 0.745 225 E HN 0.168 nan 8.360 nan 0.000 0.458 226 V N 0.775 120.721 119.914 0.053 0.000 2.307 226 V HA -0.189 3.932 4.120 0.003 0.000 0.245 226 V C 2.382 178.503 176.094 0.045 0.000 1.045 226 V CA 1.955 64.287 62.300 0.053 0.000 1.024 226 V CB -1.036 30.826 31.823 0.065 0.000 0.651 226 V HN 0.405 nan 8.190 nan 0.000 0.449 227 G N 0.224 109.049 108.800 0.043 0.000 2.440 227 G HA2 -0.286 3.676 3.960 0.003 0.000 0.218 227 G HA3 -0.286 3.676 3.960 0.003 0.000 0.218 227 G C 1.459 176.373 174.900 0.022 0.000 1.154 227 G CA 0.994 46.110 45.100 0.026 0.000 0.767 227 G HN 0.502 nan 8.290 nan 0.000 0.552 228 N N 0.102 118.820 118.700 0.030 0.000 2.120 228 N HA -0.068 4.674 4.740 0.003 0.000 0.188 228 N C 2.047 177.595 175.510 0.063 0.000 1.024 228 N CA 0.804 53.875 53.050 0.035 0.000 0.852 228 N CB -0.367 38.133 38.487 0.021 0.000 1.003 228 N HN 0.278 nan 8.380 nan 0.000 0.424 229 L N 0.942 122.201 121.223 0.060 0.000 2.056 229 L HA 0.064 4.406 4.340 0.003 0.000 0.207 229 L C 2.046 178.987 176.870 0.119 0.000 1.078 229 L CA 1.639 56.540 54.840 0.102 0.000 0.749 229 L CB -1.137 40.965 42.059 0.071 0.000 0.901 229 L HN 0.122 nan 8.230 nan 0.000 0.433 230 G N -0.271 108.563 108.800 0.057 0.000 2.446 230 G HA2 -0.306 3.655 3.960 0.003 0.000 0.217 230 G HA3 -0.306 3.655 3.960 0.003 0.000 0.217 230 G C 1.584 176.465 174.900 -0.033 0.000 1.168 230 G CA 1.023 46.131 45.100 0.013 0.000 0.771 230 G HN 0.421 nan 8.290 nan 0.000 0.551 231 L N -0.074 121.137 121.223 -0.020 0.000 1.989 231 L HA -0.018 4.324 4.340 0.003 0.000 0.211 231 L C 2.490 179.340 176.870 -0.032 0.000 1.071 231 L CA 2.150 56.956 54.840 -0.057 0.000 0.749 231 L CB -0.878 41.173 42.059 -0.013 0.000 0.890 231 L HN 0.241 nan 8.230 nan 0.000 0.431 232 F N -0.248 119.657 119.950 -0.075 0.000 2.069 232 F HA -0.249 4.280 4.527 0.002 0.000 0.298 232 F C 2.098 177.858 175.800 -0.067 0.000 1.113 232 F CA 2.049 60.014 58.000 -0.058 0.000 1.214 232 F CB -0.494 38.487 39.000 -0.032 0.000 0.978 232 F HN 0.085 nan 8.300 nan 0.000 0.474 233 L N -0.170 120.965 121.223 -0.147 0.000 2.083 233 L HA -0.236 4.106 4.340 0.003 0.000 0.209 233 L C 2.455 179.153 176.870 -0.286 0.000 1.083 233 L CA 1.175 55.857 54.840 -0.263 0.000 0.752 233 L CB -0.693 41.337 42.059 -0.049 0.000 0.899 233 L HN 0.267 nan 8.230 nan 0.000 0.433 234 L N -0.779 120.271 121.223 -0.289 0.000 2.179 234 L HA -0.032 4.309 4.340 0.003 0.000 0.208 234 L C 1.716 178.338 176.870 -0.414 0.000 1.096 234 L CA 0.020 54.609 54.840 -0.418 0.000 0.779 234 L CB -0.343 41.284 42.059 -0.719 0.000 0.922 234 L HN 0.307 nan 8.230 nan 0.000 0.443 235 S N -0.223 115.268 115.700 -0.348 0.000 2.589 235 S HA 0.097 4.568 4.470 0.003 0.000 0.265 235 S C -1.642 172.859 174.600 -0.165 0.000 1.342 235 S CA -1.026 57.051 58.200 -0.205 0.000 1.005 235 S CB 0.525 63.636 63.200 -0.148 0.000 0.909 235 S HN -0.090 nan 8.310 nan 0.000 0.555 236 P HA 0.032 nan 4.420 nan 0.000 0.228 236 P C 1.150 178.389 177.300 -0.101 0.000 1.151 236 P CA 0.713 63.777 63.100 -0.060 0.000 0.770 236 P CB -0.129 31.564 31.700 -0.012 0.000 0.786 237 L N -1.249 119.894 121.223 -0.134 0.000 2.191 237 L HA -0.082 4.259 4.340 0.003 0.000 0.212 237 L C 1.842 178.559 176.870 -0.254 0.000 1.103 237 L CA 1.154 55.939 54.840 -0.091 0.000 0.769 237 L CB -0.743 41.356 42.059 0.068 0.000 0.908 237 L HN -0.042 nan 8.230 nan 0.000 0.438 238 A N -0.774 121.705 122.820 -0.567 0.000 2.577 238 A HA 0.128 4.449 4.320 0.003 0.000 0.280 238 A C 1.958 179.391 177.584 -0.251 0.000 1.331 238 A CA 0.386 52.063 52.037 -0.601 0.000 0.935 238 A CB -0.291 18.079 19.000 -1.050 0.000 1.082 238 A HN 0.373 nan 8.150 nan 0.000 0.525 239 S N -1.091 114.520 115.700 -0.148 0.000 2.440 239 S HA -0.062 4.410 4.470 0.003 0.000 0.238 239 S C 1.550 176.123 174.600 -0.045 0.000 1.010 239 S CA 1.313 59.467 58.200 -0.077 0.000 0.972 239 S CB -0.395 62.778 63.200 -0.045 0.000 0.774 239 S HN 0.681 nan 8.310 nan 0.000 0.501 240 G N 0.482 109.263 108.800 -0.032 0.000 3.141 240 G HA2 0.436 4.398 3.960 0.003 0.000 0.218 240 G HA3 0.436 4.398 3.960 0.003 0.000 0.218 240 G C 0.195 175.094 174.900 -0.001 0.000 1.170 240 G CA -0.422 44.673 45.100 -0.008 0.000 0.769 240 G HN 0.545 nan 8.290 nan 0.000 0.546 241 I N 0.954 121.514 120.570 -0.018 0.000 2.355 241 I HA 0.451 4.622 4.170 0.003 0.000 0.288 241 I C -0.366 175.747 176.117 -0.008 0.000 0.999 241 I CA -0.317 60.983 61.300 0.001 0.000 1.163 241 I CB 2.186 40.194 38.000 0.013 0.000 1.316 241 I HN -0.128 nan 8.210 nan 0.000 0.454 242 T N 3.292 117.850 114.554 0.007 0.000 2.889 242 T HA 0.547 4.899 4.350 0.003 0.000 0.315 242 T C 0.398 175.107 174.700 0.015 0.000 1.291 242 T CA 0.343 62.448 62.100 0.007 0.000 1.028 242 T CB 1.572 70.443 68.868 0.004 0.000 1.235 242 T HN 0.957 nan 8.240 nan 0.000 0.491 243 G N 2.372 111.182 108.800 0.016 0.000 2.148 243 G HA2 -0.158 3.803 3.960 0.003 0.000 0.254 243 G HA3 -0.158 3.803 3.960 0.003 0.000 0.254 243 G C -0.171 174.742 174.900 0.023 0.000 0.981 243 G CA 0.368 45.478 45.100 0.017 0.000 0.670 243 G HN 0.693 nan 8.290 nan 0.000 0.528 244 E N -0.470 119.747 120.200 0.028 0.000 2.248 244 E HA 0.589 4.940 4.350 0.003 0.000 0.272 244 E C 0.077 176.695 176.600 0.030 0.000 1.008 244 E CA -0.762 55.661 56.400 0.039 0.000 0.856 244 E CB 2.054 31.785 29.700 0.051 0.000 1.120 244 E HN 0.182 nan 8.360 nan 0.000 0.397 245 V N 2.417 122.352 119.914 0.036 0.000 2.311 245 V HA 0.209 4.331 4.120 0.003 0.000 0.275 245 V C -0.165 175.935 176.094 0.009 0.000 1.022 245 V CA -0.750 61.540 62.300 -0.016 0.000 0.830 245 V CB 1.323 33.128 31.823 -0.030 0.000 1.012 245 V HN 0.335 nan 8.190 nan 0.000 0.452 246 V N 5.608 125.506 119.914 -0.026 0.000 2.398 246 V HA 0.415 4.537 4.120 0.003 0.000 0.286 246 V C -0.636 175.430 176.094 -0.047 0.000 1.026 246 V CA -0.813 61.514 62.300 0.045 0.000 0.868 246 V CB 1.260 33.128 31.823 0.075 0.000 0.982 246 V HN 0.683 nan 8.190 nan 0.000 0.443 247 Y N 3.105 123.366 120.300 -0.065 0.000 2.336 247 Y HA 0.460 5.012 4.550 0.002 0.000 0.335 247 Y C 0.329 176.213 175.900 -0.027 0.000 1.046 247 Y CA -0.216 57.817 58.100 -0.112 0.000 1.198 247 Y CB 1.748 40.016 38.460 -0.319 0.000 1.182 247 Y HN 0.387 nan 8.280 nan 0.000 0.502 248 V N 5.547 125.518 119.914 0.095 0.000 2.276 248 V HA 0.347 4.469 4.120 0.003 0.000 0.268 248 V C -0.797 175.362 176.094 0.107 0.000 1.032 248 V CA -0.315 62.038 62.300 0.089 0.000 0.810 248 V CB 0.351 32.207 31.823 0.056 0.000 1.060 248 V HN 0.921 nan 8.190 nan 0.000 0.446 249 D N 4.446 124.929 120.400 0.139 0.000 2.651 249 D HA 0.268 4.909 4.640 0.003 0.000 0.280 249 D C 0.728 177.099 176.300 0.118 0.000 1.496 249 D CA 0.312 54.400 54.000 0.147 0.000 0.792 249 D CB 0.508 41.441 40.800 0.222 0.000 1.144 249 D HN 1.105 nan 8.370 nan 0.000 0.470 250 A N 0.019 122.886 122.820 0.079 0.000 2.816 250 A HA 0.048 4.369 4.320 0.003 0.000 0.270 250 A C 1.829 179.439 177.584 0.043 0.000 1.413 250 A CA 1.529 53.594 52.037 0.046 0.000 0.866 250 A CB -2.151 16.863 19.000 0.022 0.000 1.032 250 A HN 1.641 nan 8.150 nan 0.000 0.642 251 G N -3.390 105.446 108.800 0.059 0.000 2.159 251 G HA2 -0.371 3.590 3.960 0.003 0.000 0.256 251 G HA3 -0.371 3.590 3.960 0.003 0.000 0.256 251 G C 0.757 175.615 174.900 -0.070 0.000 0.977 251 G CA 1.442 46.531 45.100 -0.018 0.000 0.652 251 G HN 1.978 nan 8.290 nan 0.000 0.531 252 Y N 1.633 121.885 120.300 -0.081 0.000 2.114 252 Y HA -0.271 4.281 4.550 0.002 0.000 0.282 252 Y C 2.625 178.370 175.900 -0.258 0.000 1.165 252 Y CA 2.909 60.935 58.100 -0.123 0.000 1.148 252 Y CB -0.530 37.889 38.460 -0.068 0.000 0.972 252 Y HN 0.735 nan 8.280 nan 0.000 0.504 253 H N -0.584 118.155 119.070 -0.552 0.000 2.545 253 H HA -0.062 4.495 4.556 0.002 0.000 0.282 253 H C 1.851 176.750 175.328 -0.715 0.000 1.020 253 H CA 1.369 56.756 56.048 -1.101 0.000 1.243 253 H CB -0.918 27.922 29.762 -1.537 0.000 1.377 253 H HN 0.569 nan 8.280 nan 0.000 0.581 254 I N -2.004 117.958 120.570 -1.014 0.000 3.251 254 I HA 0.108 4.279 4.170 0.003 0.000 0.277 254 I C 0.116 175.971 176.117 -0.436 0.000 1.268 254 I CA -0.121 60.749 61.300 -0.717 0.000 1.449 254 I CB -0.013 37.646 38.000 -0.568 0.000 1.083 254 I HN 0.056 nan 8.210 nan 0.000 0.464 255 M N 2.546 121.874 119.600 -0.454 0.000 2.235 255 M HA 0.368 4.850 4.480 0.003 0.000 0.351 255 M C 0.649 176.794 176.300 -0.259 0.000 1.178 255 M CA -0.060 55.040 55.300 -0.333 0.000 1.143 255 M CB 0.633 33.016 32.600 -0.362 0.000 1.530 255 M HN 0.159 nan 8.290 nan 0.000 0.461 256 G N 2.032 110.730 108.800 -0.170 0.000 2.504 256 G HA2 0.479 4.440 3.960 0.003 0.000 0.288 256 G HA3 0.479 4.440 3.960 0.003 0.000 0.288 256 G C 0.424 175.266 174.900 -0.096 0.000 1.182 256 G CA -0.671 44.362 45.100 -0.113 0.000 0.894 256 G HN 0.770 nan 8.290 nan 0.000 0.521 257 M N 0.564 120.129 119.600 -0.058 0.000 2.682 257 M HA 0.117 4.599 4.480 0.003 0.000 0.235 257 M C 1.084 177.370 176.300 -0.023 0.000 1.114 257 M CA 0.397 55.679 55.300 -0.030 0.000 1.053 257 M CB -0.734 31.863 32.600 -0.004 0.000 1.599 257 M HN 0.895 nan 8.290 nan 0.000 0.520 258 E N 0.000 120.180 120.200 -0.033 0.000 2.725 258 E HA 0.000 4.352 4.350 0.003 0.000 0.291 258 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 258 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440