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 1dad_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKRYFVTGTD TEVGKTVASC ALLQAAKAAG YRTAGYKPVA SGSEKTPEGL DATA SEQUENCE RNSDALALQR NSSLQLDYAT VNPYTFAEPT SPHIISAQEG RPIESLVMSA DATA SEQUENCE GLRALEQQAD WVLVEGAGGW FTPLSDTFTF ADWVTQEQLP VILVVGVKLG DATA SEQUENCE CINHAMLTAQ VIQHAGLTLA GWVANDVTPP GKRHAEYMTT LTRMIPAPLL DATA SEQUENCE GEIPWLAENP ENAATGKYIN LALL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.534 174.600 -0.110 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 2 K N 2.506 122.813 120.400 -0.156 0.000 2.218 2 K HA 0.567 4.892 4.320 0.009 0.000 0.276 2 K C -0.415 175.806 176.600 -0.631 0.000 1.022 2 K CA -0.387 55.663 56.287 -0.395 0.000 0.946 2 K CB 0.731 33.009 32.500 -0.371 0.000 1.000 2 K HN 0.500 nan 8.250 nan 0.000 0.468 3 R N 2.056 122.043 120.500 -0.854 0.000 2.604 3 R HA 0.425 4.770 4.340 0.009 0.000 0.281 3 R C -1.455 174.240 176.300 -1.009 0.000 1.020 3 R CA -0.819 54.860 56.100 -0.702 0.000 0.899 3 R CB 1.044 31.136 30.300 -0.346 0.000 1.205 3 R HN 0.430 nan 8.270 nan 0.000 0.450 4 Y N 1.107 121.248 120.300 -0.266 0.000 2.492 4 Y HA 0.453 5.008 4.550 0.009 0.000 0.346 4 Y C -0.986 174.932 175.900 0.031 0.000 0.997 4 Y CA -1.094 56.925 58.100 -0.135 0.000 1.025 4 Y CB 1.846 40.165 38.460 -0.235 0.000 1.263 4 Y HN 0.523 nan 8.280 nan 0.000 0.454 5 F N 2.777 122.803 119.950 0.127 0.000 2.421 5 F HA 0.733 5.266 4.527 0.009 0.000 0.337 5 F C -0.944 174.934 175.800 0.130 0.000 1.105 5 F CA -1.074 57.006 58.000 0.134 0.000 1.049 5 F CB 0.871 39.963 39.000 0.152 0.000 1.139 5 F HN 0.197 nan 8.300 nan 0.000 0.479 6 V N 5.645 125.197 119.914 -0.603 0.000 2.384 6 V HA 0.442 4.567 4.120 0.009 0.000 0.287 6 V C -0.016 175.714 176.094 -0.606 0.000 1.020 6 V CA -0.392 61.672 62.300 -0.394 0.000 0.850 6 V CB 1.312 32.999 31.823 -0.226 0.000 0.987 6 V HN 0.915 nan 8.190 nan 0.000 0.436 7 T N 3.220 117.648 114.554 -0.210 0.000 2.910 7 T HA 0.850 5.205 4.350 0.009 0.000 0.287 7 T C -0.071 174.622 174.700 -0.011 0.000 1.050 7 T CA 0.032 62.093 62.100 -0.064 0.000 1.011 7 T CB 1.899 70.951 68.868 0.307 0.000 1.195 7 T HN 0.927 nan 8.240 nan 0.000 0.540 8 G N -0.119 108.688 108.800 0.011 0.000 2.605 8 G HA2 0.479 4.445 3.960 0.009 0.000 0.296 8 G HA3 0.479 4.445 3.960 0.009 0.000 0.296 8 G C 0.876 175.785 174.900 0.016 0.000 1.304 8 G CA 0.012 45.120 45.100 0.012 0.000 0.941 8 G HN 0.810 nan 8.290 nan 0.000 0.475 9 T N -2.421 112.139 114.554 0.011 0.000 3.023 9 T HA 0.151 4.506 4.350 0.009 0.000 0.266 9 T C 0.369 175.018 174.700 -0.084 0.000 1.093 9 T CA 1.163 63.258 62.100 -0.007 0.000 1.129 9 T CB 0.168 69.058 68.868 0.037 0.000 0.899 9 T HN 0.466 nan 8.240 nan 0.000 0.491 10 D N 0.643 121.009 120.400 -0.056 0.000 2.653 10 D HA 0.243 4.889 4.640 0.009 0.000 0.258 10 D C -0.837 175.446 176.300 -0.028 0.000 1.252 10 D CA -0.326 53.621 54.000 -0.088 0.000 0.777 10 D CB 1.842 42.595 40.800 -0.078 0.000 1.339 10 D HN 0.217 nan 8.370 nan 0.000 0.422 11 T N 0.170 114.712 114.554 -0.021 0.000 2.937 11 T HA 0.263 4.619 4.350 0.009 0.000 0.316 11 T C 0.456 175.163 174.700 0.012 0.000 1.079 11 T CA 0.038 62.137 62.100 -0.001 0.000 1.131 11 T CB 0.525 69.396 68.868 0.005 0.000 1.000 11 T HN 0.492 nan 8.240 nan 0.000 0.549 12 E N -0.492 119.719 120.200 0.018 0.000 2.476 12 E HA -0.152 4.204 4.350 0.009 0.000 0.251 12 E C 0.733 177.357 176.600 0.039 0.000 1.130 12 E CA 0.859 57.277 56.400 0.030 0.000 0.736 12 E CB -1.993 27.727 29.700 0.034 0.000 1.298 12 E HN 0.786 nan 8.360 nan 0.000 0.400 13 V N -3.722 116.213 119.914 0.035 0.000 3.647 13 V HA 0.493 4.619 4.120 0.009 0.000 0.279 13 V C 1.466 177.593 176.094 0.055 0.000 1.314 13 V CA 0.573 62.903 62.300 0.050 0.000 1.125 13 V CB 0.487 32.339 31.823 0.049 0.000 0.907 13 V HN 0.790 nan 8.190 nan 0.000 0.434 14 G N 1.234 110.060 108.800 0.043 0.000 2.164 14 G HA2 -0.285 3.681 3.960 0.009 0.000 0.212 14 G HA3 -0.285 3.681 3.960 0.009 0.000 0.212 14 G C 0.705 175.622 174.900 0.028 0.000 1.031 14 G CA 0.477 45.601 45.100 0.040 0.000 0.730 14 G HN 0.574 nan 8.290 nan 0.000 0.501 15 K N -0.413 119.995 120.400 0.013 0.000 2.103 15 K HA -0.093 4.232 4.320 0.009 0.000 0.207 15 K C 2.410 179.005 176.600 -0.009 0.000 1.048 15 K CA 2.065 58.348 56.287 -0.008 0.000 0.930 15 K CB -0.209 32.270 32.500 -0.036 0.000 0.716 15 K HN 0.356 nan 8.250 nan 0.000 0.444 16 T N 0.317 114.871 114.554 0.001 0.000 2.857 16 T HA -0.060 4.295 4.350 0.009 0.000 0.266 16 T C 1.808 176.521 174.700 0.022 0.000 1.048 16 T CA 1.022 63.128 62.100 0.009 0.000 1.139 16 T CB 0.011 68.888 68.868 0.015 0.000 0.874 16 T HN -0.010 nan 8.240 nan 0.000 0.455 17 V N 1.778 121.706 119.914 0.024 0.000 2.343 17 V HA -0.162 3.964 4.120 0.009 0.000 0.247 17 V C 2.883 178.998 176.094 0.035 0.000 1.051 17 V CA 1.775 64.092 62.300 0.028 0.000 1.036 17 V CB -1.098 30.740 31.823 0.025 0.000 0.654 17 V HN 0.523 nan 8.190 nan 0.000 0.451 18 A N -0.802 122.038 122.820 0.033 0.000 1.930 18 A HA -0.185 4.141 4.320 0.009 0.000 0.217 18 A C 2.483 180.092 177.584 0.041 0.000 1.175 18 A CA 2.068 54.127 52.037 0.037 0.000 0.627 18 A CB -0.640 18.381 19.000 0.034 0.000 0.815 18 A HN 0.490 nan 8.150 nan 0.000 0.443 19 S N -0.883 114.839 115.700 0.037 0.000 2.368 19 S HA -0.200 4.276 4.470 0.009 0.000 0.225 19 S C 1.938 176.582 174.600 0.073 0.000 1.030 19 S CA 1.474 59.708 58.200 0.057 0.000 0.999 19 S CB -0.637 62.584 63.200 0.036 0.000 0.844 19 S HN 0.731 nan 8.310 nan 0.000 0.459 20 C N 1.511 120.843 119.300 0.053 0.000 2.446 20 C HA 0.050 4.516 4.460 0.009 0.000 0.277 20 C C 3.027 178.037 174.990 0.034 0.000 1.275 20 C CA 0.382 59.427 59.018 0.045 0.000 1.727 20 C CB -1.527 26.235 27.740 0.037 0.000 2.010 20 C HN 0.674 nan 8.230 nan 0.000 0.486 21 A N 0.430 123.273 122.820 0.038 0.000 1.902 21 A HA -0.111 4.215 4.320 0.009 0.000 0.217 21 A C 2.102 179.688 177.584 0.003 0.000 1.181 21 A CA 1.481 53.536 52.037 0.031 0.000 0.623 21 A CB -0.607 18.431 19.000 0.065 0.000 0.818 21 A HN 0.603 nan 8.150 nan 0.000 0.443 22 L N -0.791 120.449 121.223 0.029 0.000 2.046 22 L HA -0.168 4.177 4.340 0.009 0.000 0.208 22 L C 2.572 179.395 176.870 -0.077 0.000 1.077 22 L CA 1.035 55.892 54.840 0.029 0.000 0.747 22 L CB -0.451 41.706 42.059 0.165 0.000 0.896 22 L HN 0.370 nan 8.230 nan 0.000 0.432 23 L N -0.949 120.279 121.223 0.008 0.000 2.056 23 L HA -0.236 4.109 4.340 0.009 0.000 0.207 23 L C 2.713 179.507 176.870 -0.125 0.000 1.078 23 L CA 1.254 56.070 54.840 -0.040 0.000 0.749 23 L CB -0.401 41.704 42.059 0.077 0.000 0.901 23 L HN 0.332 nan 8.230 nan 0.000 0.433 24 Q N -0.497 119.256 119.800 -0.079 0.000 2.084 24 Q HA -0.214 4.131 4.340 0.009 0.000 0.202 24 Q C 2.419 178.342 176.000 -0.128 0.000 0.978 24 Q CA 1.685 57.438 55.803 -0.083 0.000 0.844 24 Q CB -0.271 28.433 28.738 -0.056 0.000 0.898 24 Q HN 0.572 nan 8.270 nan 0.000 0.426 25 A N 0.938 123.666 122.820 -0.155 0.000 1.933 25 A HA -0.114 4.211 4.320 0.009 0.000 0.218 25 A C 2.258 179.698 177.584 -0.240 0.000 1.175 25 A CA 1.581 53.517 52.037 -0.169 0.000 0.628 25 A CB -0.701 18.209 19.000 -0.150 0.000 0.814 25 A HN 0.404 nan 8.150 nan 0.000 0.444 26 A N -0.225 122.328 122.820 -0.446 0.000 1.898 26 A HA -0.123 4.202 4.320 0.009 0.000 0.216 26 A C 2.117 179.562 177.584 -0.232 0.000 1.181 26 A CA 1.894 53.551 52.037 -0.634 0.000 0.620 26 A CB -0.432 17.583 19.000 -1.641 0.000 0.819 26 A HN 0.552 nan 8.150 nan 0.000 0.442 27 K N -0.164 120.124 120.400 -0.186 0.000 2.057 27 K HA -0.103 4.223 4.320 0.009 0.000 0.207 27 K C 2.052 178.608 176.600 -0.074 0.000 1.049 27 K CA 1.314 57.552 56.287 -0.080 0.000 0.931 27 K CB -0.330 32.132 32.500 -0.063 0.000 0.714 27 K HN 0.351 nan 8.250 nan 0.000 0.440 28 A N 0.612 123.377 122.820 -0.092 0.000 2.015 28 A HA -0.016 4.309 4.320 0.009 0.000 0.219 28 A C 2.124 179.659 177.584 -0.081 0.000 1.163 28 A CA 1.575 53.563 52.037 -0.081 0.000 0.646 28 A CB -0.503 18.445 19.000 -0.088 0.000 0.806 28 A HN 0.466 nan 8.150 nan 0.000 0.448 29 A N -2.022 120.751 122.820 -0.079 0.000 2.208 29 A HA 0.410 4.735 4.320 0.009 0.000 0.209 29 A C 1.738 179.207 177.584 -0.192 0.000 1.161 29 A CA 1.283 53.266 52.037 -0.092 0.000 0.782 29 A CB -0.640 18.359 19.000 -0.002 0.000 0.816 29 A HN 1.783 nan 8.150 nan 0.000 0.477 30 G N -2.722 105.984 108.800 -0.158 0.000 2.184 30 G HA2 -0.225 3.740 3.960 0.009 0.000 0.206 30 G HA3 -0.225 3.740 3.960 0.009 0.000 0.206 30 G C -0.043 174.742 174.900 -0.192 0.000 0.995 30 G CA -0.033 44.959 45.100 -0.179 0.000 0.651 30 G HN 0.355 nan 8.290 nan 0.000 0.511 31 Y N 1.174 121.429 120.300 -0.074 0.000 2.397 31 Y HA 0.510 5.066 4.550 0.009 0.000 0.335 31 Y C 1.533 177.437 175.900 0.007 0.000 1.213 31 Y CA -0.190 57.900 58.100 -0.018 0.000 1.391 31 Y CB 0.542 38.970 38.460 -0.054 0.000 1.293 31 Y HN 0.030 nan 8.280 nan 0.000 0.557 32 R N 2.056 122.702 120.500 0.244 0.000 2.210 32 R HA 0.225 4.570 4.340 0.009 0.000 0.338 32 R C -0.300 176.132 176.300 0.220 0.000 1.062 32 R CA -0.308 55.894 56.100 0.169 0.000 0.902 32 R CB 0.210 30.588 30.300 0.130 0.000 1.050 32 R HN 0.726 nan 8.270 nan 0.000 0.461 33 T N -0.845 113.819 114.554 0.182 0.000 2.925 33 T HA 0.777 5.133 4.350 0.009 0.000 0.285 33 T C -0.288 174.526 174.700 0.190 0.000 1.021 33 T CA -0.949 61.292 62.100 0.235 0.000 1.042 33 T CB 2.201 71.178 68.868 0.182 0.000 1.037 33 T HN 0.553 nan 8.240 nan 0.000 0.481 34 A N 0.968 123.922 122.820 0.224 0.000 2.437 34 A HA 0.806 5.132 4.320 0.009 0.000 0.293 34 A C 0.030 177.732 177.584 0.198 0.000 1.038 34 A CA -0.652 51.483 52.037 0.162 0.000 0.708 34 A CB 1.278 20.342 19.000 0.107 0.000 1.251 34 A HN 1.328 nan 8.150 nan 0.000 0.409 35 G N 0.246 109.152 108.800 0.177 0.000 2.377 35 G HA2 0.532 4.497 3.960 0.009 0.000 0.299 35 G HA3 0.532 4.497 3.960 0.009 0.000 0.299 35 G C -1.256 173.782 174.900 0.230 0.000 1.150 35 G CA -0.249 44.963 45.100 0.187 0.000 0.847 35 G HN 0.860 nan 8.290 nan 0.000 0.501 36 Y N 1.021 121.359 120.300 0.064 0.000 2.354 36 Y HA 0.547 5.103 4.550 0.010 0.000 0.330 36 Y C -0.415 175.524 175.900 0.064 0.000 1.011 36 Y CA -1.748 56.387 58.100 0.059 0.000 1.099 36 Y CB 2.207 40.731 38.460 0.107 0.000 1.179 36 Y HN 0.450 nan 8.280 nan 0.000 0.442 37 K N 9.083 129.359 120.400 -0.207 0.000 2.592 37 K HA 0.403 4.728 4.320 0.009 0.000 0.212 37 K C -2.305 174.060 176.600 -0.391 0.000 1.013 37 K CA -2.045 54.097 56.287 -0.241 0.000 1.034 37 K CB 1.209 33.653 32.500 -0.093 0.000 1.292 37 K HN 0.289 nan 8.250 nan 0.000 0.521 38 P HA -0.113 nan 4.420 nan 0.000 0.217 38 P C 0.013 177.259 177.300 -0.090 0.000 1.150 38 P CA 0.561 63.330 63.100 -0.552 0.000 0.832 38 P CB 0.324 31.618 31.700 -0.676 0.000 0.787 39 V N -0.260 119.672 119.914 0.031 0.000 2.588 39 V HA 0.699 4.825 4.120 0.009 0.000 0.304 39 V C -0.305 175.891 176.094 0.170 0.000 1.042 39 V CA -0.850 61.541 62.300 0.151 0.000 0.877 39 V CB 1.691 33.576 31.823 0.103 0.000 0.996 39 V HN 0.132 nan 8.190 nan 0.000 0.425 40 A N 3.420 126.363 122.820 0.206 0.000 2.427 40 A HA 0.907 5.233 4.320 0.009 0.000 0.298 40 A C -0.395 177.348 177.584 0.266 0.000 1.036 40 A CA -0.393 51.754 52.037 0.183 0.000 0.701 40 A CB 1.985 21.062 19.000 0.129 0.000 1.250 40 A HN 1.043 nan 8.150 nan 0.000 0.412 41 S N 0.605 116.432 115.700 0.211 0.000 2.566 41 S HA 0.873 5.348 4.470 0.009 0.000 0.298 41 S C 0.199 174.878 174.600 0.132 0.000 1.083 41 S CA -0.298 58.030 58.200 0.213 0.000 0.978 41 S CB 1.552 64.840 63.200 0.147 0.000 1.073 41 S HN 2.640 nan 8.310 nan 0.000 0.491 42 G N 1.028 109.899 108.800 0.118 0.000 2.884 42 G HA2 0.119 4.084 3.960 0.009 0.000 0.261 42 G HA3 0.119 4.084 3.960 0.009 0.000 0.261 42 G C -0.443 174.504 174.900 0.077 0.000 1.025 42 G CA -0.333 44.815 45.100 0.080 0.000 1.228 42 G HN 1.021 nan 8.290 nan 0.000 0.558 43 S N 1.028 116.770 115.700 0.069 0.000 2.546 43 S HA 0.671 5.147 4.470 0.009 0.000 0.274 43 S C -0.395 174.219 174.600 0.024 0.000 1.121 43 S CA -1.040 57.190 58.200 0.050 0.000 0.887 43 S CB 2.251 65.487 63.200 0.060 0.000 1.094 43 S HN 0.532 nan 8.310 nan 0.000 0.474 44 E N 1.372 121.573 120.200 0.000 0.000 2.319 44 E HA 0.325 4.681 4.350 0.009 0.000 0.268 44 E C -0.817 175.763 176.600 -0.033 0.000 1.050 44 E CA -0.634 55.758 56.400 -0.014 0.000 0.878 44 E CB 0.843 30.531 29.700 -0.021 0.000 1.066 44 E HN 0.296 nan 8.360 nan 0.000 0.406 45 K N 0.977 121.361 120.400 -0.026 0.000 2.276 45 K HA 0.252 4.577 4.320 0.009 0.000 0.283 45 K C 0.235 176.808 176.600 -0.044 0.000 1.044 45 K CA -0.213 56.055 56.287 -0.032 0.000 0.944 45 K CB 0.942 33.432 32.500 -0.017 0.000 1.012 45 K HN 0.552 nan 8.250 nan 0.000 0.472 46 T N -1.223 113.295 114.554 -0.059 0.000 2.838 46 T HA 0.433 4.789 4.350 0.009 0.000 0.292 46 T C -1.956 172.714 174.700 -0.050 0.000 1.113 46 T CA -1.910 60.154 62.100 -0.059 0.000 1.008 46 T CB 1.260 70.075 68.868 -0.089 0.000 1.259 46 T HN 0.215 nan 8.240 nan 0.000 0.520 47 P HA 0.032 nan 4.420 nan 0.000 0.221 47 P C 0.773 178.050 177.300 -0.038 0.000 1.145 47 P CA 0.935 64.015 63.100 -0.033 0.000 0.795 47 P CB 0.101 31.785 31.700 -0.026 0.000 0.775 48 E N -1.176 118.991 120.200 -0.055 0.000 2.474 48 E HA 0.335 4.690 4.350 0.009 0.000 0.195 48 E C 0.924 177.484 176.600 -0.067 0.000 1.039 48 E CA 0.172 56.538 56.400 -0.056 0.000 0.881 48 E CB 0.252 29.913 29.700 -0.066 0.000 0.970 48 E HN 0.178 nan 8.360 nan 0.000 0.486 49 G N 0.872 109.627 108.800 -0.074 0.000 2.343 49 G HA2 -0.139 3.826 3.960 0.009 0.000 0.562 49 G HA3 -0.139 3.826 3.960 0.009 0.000 0.562 49 G C -1.012 173.822 174.900 -0.109 0.000 1.269 49 G CA -1.113 43.942 45.100 -0.075 0.000 1.011 49 G HN 0.030 nan 8.290 nan 0.000 0.498 50 L N 0.791 121.959 121.223 -0.091 0.000 2.455 50 L HA 0.488 4.833 4.340 0.009 0.000 0.272 50 L C 0.647 177.407 176.870 -0.183 0.000 1.174 50 L CA -0.232 54.554 54.840 -0.089 0.000 0.869 50 L CB 0.423 42.461 42.059 -0.035 0.000 1.130 50 L HN 0.421 nan 8.230 nan 0.000 0.474 51 R N 2.554 122.936 120.500 -0.197 0.000 2.575 51 R HA 0.301 4.647 4.340 0.009 0.000 0.293 51 R C -1.002 175.259 176.300 -0.066 0.000 0.983 51 R CA -0.910 54.990 56.100 -0.334 0.000 0.887 51 R CB 1.884 31.930 30.300 -0.424 0.000 1.184 51 R HN 0.542 nan 8.270 nan 0.000 0.445 52 N N -0.310 118.455 118.700 0.108 0.000 2.456 52 N HA 0.030 4.775 4.740 0.009 0.000 0.288 52 N C 1.075 176.665 175.510 0.134 0.000 1.059 52 N CA -0.158 52.975 53.050 0.138 0.000 0.946 52 N CB 1.290 39.889 38.487 0.188 0.000 1.150 52 N HN 0.511 nan 8.380 nan 0.000 0.479 53 S N 2.069 117.820 115.700 0.084 0.000 2.383 53 S HA -0.137 4.339 4.470 0.009 0.000 0.227 53 S C 0.957 175.605 174.600 0.080 0.000 1.026 53 S CA 0.934 59.178 58.200 0.072 0.000 0.981 53 S CB -0.178 63.050 63.200 0.047 0.000 0.818 53 S HN 0.638 nan 8.310 nan 0.000 0.472 54 D N 2.479 122.925 120.400 0.076 0.000 2.117 54 D HA 0.080 4.725 4.640 0.009 0.000 0.198 54 D C 2.309 178.652 176.300 0.072 0.000 0.982 54 D CA 1.422 55.459 54.000 0.061 0.000 0.828 54 D CB -0.681 40.144 40.800 0.042 0.000 0.967 54 D HN 0.555 nan 8.370 nan 0.000 0.464 55 A N 0.899 123.779 122.820 0.099 0.000 1.902 55 A HA -0.103 4.222 4.320 0.009 0.000 0.217 55 A C 2.402 180.072 177.584 0.143 0.000 1.181 55 A CA 0.794 52.880 52.037 0.081 0.000 0.623 55 A CB -0.791 18.244 19.000 0.058 0.000 0.818 55 A HN 0.184 nan 8.150 nan 0.000 0.443 56 L N -0.788 120.574 121.223 0.231 0.000 2.079 56 L HA -0.227 4.119 4.340 0.009 0.000 0.210 56 L C 3.072 180.011 176.870 0.114 0.000 1.081 56 L CA 1.039 55.997 54.840 0.197 0.000 0.752 56 L CB -0.508 41.636 42.059 0.142 0.000 0.896 56 L HN 0.463 nan 8.230 nan 0.000 0.433 57 A N -0.048 122.824 122.820 0.087 0.000 1.930 57 A HA -0.137 4.188 4.320 0.009 0.000 0.217 57 A C 2.221 179.843 177.584 0.064 0.000 1.175 57 A CA 1.276 53.351 52.037 0.063 0.000 0.627 57 A CB -0.523 18.508 19.000 0.051 0.000 0.815 57 A HN 0.367 nan 8.150 nan 0.000 0.443 58 L N -1.057 120.207 121.223 0.067 0.000 2.109 58 L HA -0.180 4.165 4.340 0.009 0.000 0.207 58 L C 2.863 179.778 176.870 0.075 0.000 1.086 58 L CA 1.558 56.440 54.840 0.070 0.000 0.760 58 L CB -0.558 41.540 42.059 0.064 0.000 0.910 58 L HN 0.598 nan 8.230 nan 0.000 0.437 59 Q N 1.140 120.984 119.800 0.074 0.000 2.020 59 Q HA -0.219 4.127 4.340 0.009 0.000 0.202 59 Q C 2.174 178.218 176.000 0.073 0.000 0.982 59 Q CA 1.825 57.675 55.803 0.077 0.000 0.838 59 Q CB 0.031 28.834 28.738 0.110 0.000 0.899 59 Q HN 0.493 nan 8.270 nan 0.000 0.423 60 R N -0.795 119.747 120.500 0.070 0.000 2.310 60 R HA 0.098 4.443 4.340 0.009 0.000 0.202 60 R C 0.717 177.044 176.300 0.045 0.000 0.933 60 R CA 0.450 56.583 56.100 0.054 0.000 1.054 60 R CB -0.019 30.310 30.300 0.049 0.000 0.985 60 R HN 0.239 nan 8.270 nan 0.000 0.489 61 N N 0.831 119.562 118.700 0.050 0.000 2.280 61 N HA 0.064 4.809 4.740 0.009 0.000 0.192 61 N C -0.448 175.092 175.510 0.051 0.000 1.109 61 N CA 0.068 53.144 53.050 0.043 0.000 0.855 61 N CB 0.676 39.190 38.487 0.044 0.000 0.974 61 N HN 0.097 nan 8.380 nan 0.000 0.482 62 S N 0.255 115.995 115.700 0.066 0.000 2.564 62 S HA 0.041 4.516 4.470 0.009 0.000 0.278 62 S C 1.509 176.144 174.600 0.059 0.000 1.333 62 S CA -0.460 57.787 58.200 0.078 0.000 1.048 62 S CB 1.482 64.733 63.200 0.085 0.000 0.900 62 S HN 0.359 nan 8.310 nan 0.000 0.505 63 S N 2.689 118.425 115.700 0.061 0.000 2.446 63 S HA 0.106 4.581 4.470 0.009 0.000 0.225 63 S C 0.592 175.219 174.600 0.046 0.000 1.016 63 S CA 0.121 58.347 58.200 0.044 0.000 0.943 63 S CB -0.481 62.745 63.200 0.043 0.000 0.786 63 S HN 0.539 nan 8.310 nan 0.000 0.508 64 L N 2.464 123.721 121.223 0.057 0.000 2.453 64 L HA 0.268 4.613 4.340 0.009 0.000 0.261 64 L C 0.333 177.230 176.870 0.045 0.000 1.179 64 L CA -0.750 54.120 54.840 0.050 0.000 0.813 64 L CB 0.388 42.480 42.059 0.055 0.000 1.110 64 L HN 0.324 nan 8.230 nan 0.000 0.466 65 Q N 3.484 123.307 119.800 0.038 0.000 2.322 65 Q HA 0.524 4.870 4.340 0.009 0.000 0.256 65 Q C -1.136 174.887 176.000 0.038 0.000 0.960 65 Q CA -0.065 55.760 55.803 0.037 0.000 0.934 65 Q CB 1.264 30.020 28.738 0.030 0.000 1.200 65 Q HN 0.473 nan 8.270 nan 0.000 0.435 66 L N 1.702 122.952 121.223 0.045 0.000 2.354 66 L HA 0.460 4.806 4.340 0.009 0.000 0.269 66 L C -0.049 176.851 176.870 0.051 0.000 1.005 66 L CA -1.118 53.746 54.840 0.041 0.000 0.819 66 L CB 1.879 43.962 42.059 0.039 0.000 1.311 66 L HN 0.445 nan 8.230 nan 0.000 0.423 67 D N 0.059 120.486 120.400 0.045 0.000 2.362 67 D HA -0.017 4.628 4.640 0.009 0.000 0.242 67 D C 0.427 176.773 176.300 0.077 0.000 1.132 67 D CA -0.011 54.029 54.000 0.068 0.000 0.907 67 D CB 1.338 42.169 40.800 0.051 0.000 1.195 67 D HN 0.464 nan 8.370 nan 0.000 0.429 68 Y N 1.871 122.181 120.300 0.017 0.000 2.145 68 Y HA -0.207 4.348 4.550 0.009 0.000 0.286 68 Y C 2.181 178.092 175.900 0.019 0.000 1.145 68 Y CA 2.188 60.300 58.100 0.019 0.000 1.148 68 Y CB -0.161 38.303 38.460 0.006 0.000 0.981 68 Y HN 0.482 nan 8.280 nan 0.000 0.507 69 A N -1.060 121.793 122.820 0.054 0.000 2.070 69 A HA -0.144 4.181 4.320 0.009 0.000 0.220 69 A C 2.129 179.667 177.584 -0.077 0.000 1.159 69 A CA 1.978 53.998 52.037 -0.029 0.000 0.656 69 A CB -1.116 17.901 19.000 0.027 0.000 0.800 69 A HN 0.533 nan 8.150 nan 0.000 0.453 70 T N -0.727 113.798 114.554 -0.048 0.000 2.812 70 T HA -0.066 4.289 4.350 0.009 0.000 0.264 70 T C 1.832 176.552 174.700 0.033 0.000 1.042 70 T CA 1.478 63.568 62.100 -0.017 0.000 1.140 70 T CB -0.234 68.626 68.868 -0.013 0.000 0.870 70 T HN 0.174 nan 8.240 nan 0.000 0.445 71 V N 1.584 121.467 119.914 -0.052 0.000 2.407 71 V HA 0.069 4.195 4.120 0.009 0.000 0.245 71 V C 0.996 177.039 176.094 -0.084 0.000 1.041 71 V CA 1.026 63.319 62.300 -0.011 0.000 1.040 71 V CB -0.357 31.380 31.823 -0.143 0.000 0.671 71 V HN 0.439 nan 8.190 nan 0.000 0.455 72 N N -0.101 118.390 118.700 -0.347 0.000 2.690 72 N HA 0.249 4.994 4.740 0.009 0.000 0.255 72 N C -1.863 173.510 175.510 -0.228 0.000 1.195 72 N CA -1.635 51.221 53.050 -0.324 0.000 0.790 72 N CB 1.645 39.848 38.487 -0.473 0.000 1.216 72 N HN -0.023 nan 8.380 nan 0.000 0.528 73 P HA -0.067 nan 4.420 nan 0.000 0.218 73 P C -0.505 176.542 177.300 -0.421 0.000 1.149 73 P CA 1.180 64.109 63.100 -0.286 0.000 0.817 73 P CB 0.113 31.613 31.700 -0.333 0.000 0.785 74 Y N -0.084 120.126 120.300 -0.152 0.000 2.356 74 Y HA 0.380 4.935 4.550 0.009 0.000 0.334 74 Y C 0.358 176.050 175.900 -0.346 0.000 0.958 74 Y CA -0.352 57.581 58.100 -0.280 0.000 1.196 74 Y CB 0.972 39.342 38.460 -0.149 0.000 1.137 74 Y HN -0.295 nan 8.280 nan 0.000 0.485 75 T N 4.819 119.156 114.554 -0.362 0.000 2.812 75 T HA 0.625 4.981 4.350 0.009 0.000 0.282 75 T C -0.992 173.452 174.700 -0.426 0.000 0.990 75 T CA -0.672 61.302 62.100 -0.211 0.000 0.960 75 T CB 0.481 69.345 68.868 -0.007 0.000 0.948 75 T HN 0.180 nan 8.240 nan 0.000 0.438 76 F N 0.527 120.529 119.950 0.087 0.000 2.563 76 F HA 0.644 5.176 4.527 0.008 0.000 0.316 76 F C 1.143 176.968 175.800 0.041 0.000 1.076 76 F CA -1.312 56.721 58.000 0.056 0.000 0.921 76 F CB 1.497 40.520 39.000 0.038 0.000 1.209 76 F HN 0.646 nan 8.300 nan 0.000 0.462 77 A N 0.809 123.753 122.820 0.206 0.000 1.872 77 A HA -0.062 4.264 4.320 0.009 0.000 0.214 77 A C 0.897 178.541 177.584 0.100 0.000 1.187 77 A CA 0.711 52.818 52.037 0.115 0.000 0.614 77 A CB -0.474 18.573 19.000 0.079 0.000 0.826 77 A HN 0.759 nan 8.150 nan 0.000 0.442 78 E N 1.426 121.683 120.200 0.095 0.000 2.290 78 E HA 0.130 4.486 4.350 0.009 0.000 0.277 78 E C -2.160 174.469 176.600 0.048 0.000 1.035 78 E CA -2.106 54.325 56.400 0.052 0.000 0.873 78 E CB 0.733 30.447 29.700 0.023 0.000 1.029 78 E HN 0.205 nan 8.360 nan 0.000 0.419 79 P HA -0.007 nan 4.420 nan 0.000 0.232 79 P C -0.495 176.813 177.300 0.014 0.000 1.738 79 P CA 0.216 63.336 63.100 0.035 0.000 0.948 79 P CB 0.193 31.913 31.700 0.034 0.000 1.943 80 T N -0.806 113.743 114.554 -0.007 0.000 2.762 80 T HA 0.306 4.662 4.350 0.009 0.000 0.272 80 T C -0.359 174.320 174.700 -0.036 0.000 0.982 80 T CA -0.558 61.525 62.100 -0.029 0.000 1.013 80 T CB 1.175 70.007 68.868 -0.060 0.000 1.309 80 T HN -0.015 nan 8.240 nan 0.000 0.572 81 S N 1.486 117.164 115.700 -0.036 0.000 2.537 81 S HA 0.185 4.660 4.470 0.009 0.000 0.286 81 S C -1.604 172.937 174.600 -0.097 0.000 1.299 81 S CA -0.983 57.218 58.200 0.001 0.000 1.067 81 S CB 0.457 63.723 63.200 0.111 0.000 0.864 81 S HN 0.470 nan 8.310 nan 0.000 0.494 82 P HA -0.215 nan 4.420 nan 0.000 0.216 82 P C 1.263 178.385 177.300 -0.296 0.000 1.154 82 P CA 1.539 64.496 63.100 -0.239 0.000 0.865 82 P CB -0.189 31.440 31.700 -0.119 0.000 0.789 83 H N -1.203 117.728 119.070 -0.231 0.000 2.491 83 H HA 0.017 4.579 4.556 0.009 0.000 0.290 83 H C 1.827 177.042 175.328 -0.188 0.000 1.050 83 H CA 0.914 56.842 56.048 -0.201 0.000 1.309 83 H CB -1.238 28.443 29.762 -0.135 0.000 1.392 83 H HN 0.182 nan 8.280 nan 0.000 0.554 84 I N 0.126 120.267 120.570 -0.714 0.000 2.206 84 I HA -0.168 4.007 4.170 0.009 0.000 0.239 84 I C 2.557 178.463 176.117 -0.353 0.000 1.078 84 I CA 0.812 61.781 61.300 -0.552 0.000 1.367 84 I CB -0.125 37.591 38.000 -0.473 0.000 1.078 84 I HN 0.137 nan 8.210 nan 0.000 0.413 85 I N 0.279 120.621 120.570 -0.379 0.000 2.315 85 I HA -0.268 3.907 4.170 0.009 0.000 0.248 85 I C 2.718 178.567 176.117 -0.447 0.000 1.117 85 I CA 1.420 62.504 61.300 -0.361 0.000 1.404 85 I CB -0.345 37.438 38.000 -0.361 0.000 1.071 85 I HN 0.193 nan 8.210 nan 0.000 0.419 86 S N 0.547 115.851 115.700 -0.660 0.000 2.365 86 S HA -0.246 4.230 4.470 0.009 0.000 0.225 86 S C 2.309 176.824 174.600 -0.140 0.000 1.039 86 S CA 1.707 59.664 58.200 -0.405 0.000 1.033 86 S CB -0.674 62.298 63.200 -0.379 0.000 0.887 86 S HN 0.578 nan 8.310 nan 0.000 0.447 87 A N 0.562 123.290 122.820 -0.154 0.000 1.898 87 A HA -0.072 4.254 4.320 0.009 0.000 0.216 87 A C 2.185 179.731 177.584 -0.064 0.000 1.181 87 A CA 1.816 53.803 52.037 -0.085 0.000 0.620 87 A CB -1.042 17.902 19.000 -0.093 0.000 0.819 87 A HN 0.704 nan 8.150 nan 0.000 0.442 88 Q N -0.085 119.662 119.800 -0.088 0.000 2.084 88 Q HA -0.176 4.169 4.340 0.009 0.000 0.202 88 Q C 1.727 177.722 176.000 -0.009 0.000 0.978 88 Q CA 2.072 57.844 55.803 -0.052 0.000 0.844 88 Q CB -0.186 28.511 28.738 -0.069 0.000 0.898 88 Q HN 0.745 nan 8.270 nan 0.000 0.426 89 E N -1.402 118.807 120.200 0.014 0.000 2.435 89 E HA 0.082 4.437 4.350 0.009 0.000 0.195 89 E C 0.382 177.028 176.600 0.076 0.000 1.029 89 E CA 0.335 56.779 56.400 0.073 0.000 0.865 89 E CB 0.246 30.047 29.700 0.167 0.000 0.833 89 E HN 0.565 nan 8.360 nan 0.000 0.510 90 G N 2.466 111.299 108.800 0.055 0.000 2.225 90 G HA2 -0.330 3.635 3.960 0.009 0.000 0.264 90 G HA3 -0.330 3.635 3.960 0.009 0.000 0.264 90 G C 0.095 175.049 174.900 0.090 0.000 1.060 90 G CA 0.464 45.597 45.100 0.055 0.000 0.833 90 G HN 0.205 nan 8.290 nan 0.000 0.498 91 R N 0.463 121.045 120.500 0.137 0.000 2.443 91 R HA 0.460 4.805 4.340 0.009 0.000 0.287 91 R C -2.575 173.834 176.300 0.182 0.000 1.425 91 R CA -1.910 54.309 56.100 0.198 0.000 1.300 91 R CB 1.310 31.791 30.300 0.302 0.000 1.129 91 R HN 0.099 nan 8.270 nan 0.000 0.577 92 P HA -0.033 nan 4.420 nan 0.000 0.264 92 P C -0.484 176.801 177.300 -0.024 0.000 1.183 92 P CA 0.329 63.455 63.100 0.043 0.000 0.763 92 P CB 0.600 32.327 31.700 0.044 0.000 0.807 93 I N 2.480 122.946 120.570 -0.173 0.000 2.301 93 I HA 0.158 4.334 4.170 0.009 0.000 0.292 93 I C 0.846 176.875 176.117 -0.146 0.000 1.046 93 I CA -0.417 60.579 61.300 -0.508 0.000 1.282 93 I CB 0.535 38.196 38.000 -0.565 0.000 1.409 93 I HN 0.268 nan 8.210 nan 0.000 0.484 94 E N 4.499 124.692 120.200 -0.013 0.000 2.200 94 E HA 0.157 4.513 4.350 0.009 0.000 0.283 94 E C 0.866 177.511 176.600 0.075 0.000 1.015 94 E CA -0.049 56.389 56.400 0.064 0.000 0.819 94 E CB 1.634 31.410 29.700 0.127 0.000 1.081 94 E HN 0.487 nan 8.360 nan 0.000 0.397 95 S N 4.061 119.758 115.700 -0.004 0.000 2.383 95 S HA -0.145 4.330 4.470 0.009 0.000 0.229 95 S C 1.559 176.254 174.600 0.159 0.000 1.030 95 S CA 0.981 59.230 58.200 0.081 0.000 1.002 95 S CB -0.150 62.998 63.200 -0.086 0.000 0.829 95 S HN 0.599 nan 8.310 nan 0.000 0.467 96 L N 1.383 122.662 121.223 0.092 0.000 2.083 96 L HA 0.013 4.358 4.340 0.009 0.000 0.209 96 L C 2.474 179.422 176.870 0.130 0.000 1.083 96 L CA 1.291 56.194 54.840 0.106 0.000 0.752 96 L CB -1.110 40.983 42.059 0.056 0.000 0.899 96 L HN 0.215 nan 8.230 nan 0.000 0.433 97 V N -0.997 118.999 119.914 0.137 0.000 2.358 97 V HA -0.304 3.822 4.120 0.009 0.000 0.246 97 V C 2.497 178.692 176.094 0.168 0.000 1.047 97 V CA 1.686 64.066 62.300 0.132 0.000 1.035 97 V CB -0.417 31.500 31.823 0.157 0.000 0.658 97 V HN 0.362 nan 8.190 nan 0.000 0.452 98 M N -0.264 119.440 119.600 0.174 0.000 2.108 98 M HA -0.179 4.307 4.480 0.009 0.000 0.261 98 M C 2.410 178.943 176.300 0.388 0.000 1.066 98 M CA 2.066 57.422 55.300 0.093 0.000 1.107 98 M CB -0.536 31.762 32.600 -0.503 0.000 1.356 98 M HN 0.286 nan 8.290 nan 0.000 0.406 99 S N 0.437 116.434 115.700 0.494 0.000 2.383 99 S HA -0.031 4.445 4.470 0.009 0.000 0.227 99 S C 2.117 176.863 174.600 0.243 0.000 1.026 99 S CA 1.183 59.678 58.200 0.491 0.000 0.981 99 S CB -0.362 63.068 63.200 0.383 0.000 0.818 99 S HN 0.550 nan 8.310 nan 0.000 0.472 100 A N 1.528 124.445 122.820 0.161 0.000 1.933 100 A HA 0.062 4.387 4.320 0.009 0.000 0.218 100 A C 2.300 179.901 177.584 0.029 0.000 1.175 100 A CA 1.711 53.793 52.037 0.075 0.000 0.628 100 A CB -1.354 17.678 19.000 0.053 0.000 0.814 100 A HN 0.514 nan 8.150 nan 0.000 0.444 101 G N -0.222 108.608 108.800 0.049 0.000 2.418 101 G HA2 -0.137 3.829 3.960 0.009 0.000 0.217 101 G HA3 -0.137 3.829 3.960 0.009 0.000 0.217 101 G C 1.468 176.114 174.900 -0.423 0.000 1.158 101 G CA 1.189 46.232 45.100 -0.096 0.000 0.771 101 G HN 0.487 nan 8.290 nan 0.000 0.545 102 L N 1.070 122.101 121.223 -0.320 0.000 2.046 102 L HA 0.022 4.368 4.340 0.009 0.000 0.208 102 L C 2.854 179.634 176.870 -0.151 0.000 1.077 102 L CA 1.513 56.169 54.840 -0.306 0.000 0.747 102 L CB -0.431 41.715 42.059 0.143 0.000 0.896 102 L HN 0.111 nan 8.230 nan 0.000 0.432 103 R N 0.065 120.531 120.500 -0.058 0.000 2.096 103 R HA -0.045 4.300 4.340 0.009 0.000 0.235 103 R C 2.189 178.452 176.300 -0.061 0.000 1.127 103 R CA 1.297 57.372 56.100 -0.041 0.000 0.968 103 R CB -1.361 28.932 30.300 -0.012 0.000 0.861 103 R HN 0.492 nan 8.270 nan 0.000 0.440 104 A N 1.904 124.675 122.820 -0.081 0.000 1.908 104 A HA -0.106 4.219 4.320 0.009 0.000 0.218 104 A C 2.409 179.944 177.584 -0.082 0.000 1.181 104 A CA 1.169 53.162 52.037 -0.074 0.000 0.627 104 A CB -0.569 18.383 19.000 -0.080 0.000 0.818 104 A HN 0.180 nan 8.150 nan 0.000 0.445 105 L N -0.919 120.220 121.223 -0.139 0.000 2.093 105 L HA -0.154 4.191 4.340 0.009 0.000 0.208 105 L C 2.374 179.210 176.870 -0.056 0.000 1.085 105 L CA 1.346 56.122 54.840 -0.108 0.000 0.755 105 L CB -0.547 41.407 42.059 -0.176 0.000 0.904 105 L HN 0.445 nan 8.230 nan 0.000 0.435 106 E N -0.126 120.037 120.200 -0.061 0.000 2.401 106 E HA -0.231 4.124 4.350 0.009 0.000 0.199 106 E C 1.951 178.545 176.600 -0.010 0.000 1.023 106 E CA 0.574 56.956 56.400 -0.029 0.000 0.859 106 E CB 0.019 29.697 29.700 -0.037 0.000 0.780 106 E HN 0.590 nan 8.360 nan 0.000 0.523 107 Q N -0.193 119.599 119.800 -0.013 0.000 2.378 107 Q HA -0.110 4.236 4.340 0.009 0.000 0.205 107 Q C 1.761 177.767 176.000 0.010 0.000 0.954 107 Q CA 0.882 56.684 55.803 -0.002 0.000 0.901 107 Q CB 0.237 28.971 28.738 -0.007 0.000 0.981 107 Q HN 0.398 nan 8.270 nan 0.000 0.483 108 Q N -1.384 118.425 119.800 0.015 0.000 2.254 108 Q HA 0.403 4.748 4.340 0.009 0.000 0.259 108 Q C 0.124 176.154 176.000 0.051 0.000 0.815 108 Q CA 0.025 55.845 55.803 0.029 0.000 0.961 108 Q CB 0.829 29.580 28.738 0.022 0.000 1.140 108 Q HN 0.072 nan 8.270 nan 0.000 0.502 109 A N 2.061 124.916 122.820 0.057 0.000 2.340 109 A HA 0.461 4.787 4.320 0.009 0.000 0.331 109 A C -0.590 177.065 177.584 0.117 0.000 1.140 109 A CA -0.348 51.750 52.037 0.101 0.000 0.801 109 A CB 0.973 20.040 19.000 0.111 0.000 1.234 109 A HN 0.272 nan 8.150 nan 0.000 0.469 110 D N -0.820 119.696 120.400 0.192 0.000 2.398 110 D HA 0.063 4.708 4.640 0.009 0.000 0.210 110 D C -0.364 176.101 176.300 0.274 0.000 1.094 110 D CA 0.050 54.181 54.000 0.218 0.000 0.839 110 D CB 0.048 41.010 40.800 0.269 0.000 0.963 110 D HN 0.456 nan 8.370 nan 0.000 0.506 111 W N 1.074 122.397 121.300 0.039 0.000 2.631 111 W HA 0.513 5.178 4.660 0.008 0.000 0.321 111 W C -1.816 174.701 176.519 -0.004 0.000 1.004 111 W CA -0.719 56.576 57.345 -0.083 0.000 1.291 111 W CB 1.495 30.795 29.460 -0.266 0.000 1.300 111 W HN -0.313 nan 8.180 nan 0.000 0.422 112 V N 7.372 127.207 119.914 -0.131 0.000 2.448 112 V HA 0.458 4.584 4.120 0.009 0.000 0.295 112 V C -0.537 175.469 176.094 -0.146 0.000 1.025 112 V CA -1.046 61.235 62.300 -0.031 0.000 0.859 112 V CB 1.607 33.412 31.823 -0.031 0.000 0.988 112 V HN 0.489 nan 8.190 nan 0.000 0.431 113 L N 5.907 127.161 121.223 0.051 0.000 2.305 113 L HA 0.727 5.072 4.340 0.009 0.000 0.284 113 L C -0.952 176.009 176.870 0.153 0.000 1.013 113 L CA -0.399 54.475 54.840 0.058 0.000 0.819 113 L CB 1.631 43.809 42.059 0.199 0.000 1.227 113 L HN 0.468 nan 8.230 nan 0.000 0.417 114 V N 4.722 124.738 119.914 0.169 0.000 2.370 114 V HA 0.378 4.503 4.120 0.009 0.000 0.283 114 V C -0.127 175.952 176.094 -0.026 0.000 1.023 114 V CA -0.554 61.905 62.300 0.265 0.000 0.857 114 V CB 1.479 33.647 31.823 0.575 0.000 0.985 114 V HN 0.760 nan 8.190 nan 0.000 0.443 115 E N 2.990 123.133 120.200 -0.095 0.000 2.151 115 E HA 0.599 4.955 4.350 0.009 0.000 0.275 115 E C 0.351 176.738 176.600 -0.355 0.000 0.936 115 E CA -0.378 55.845 56.400 -0.296 0.000 0.777 115 E CB 1.740 31.353 29.700 -0.145 0.000 1.108 115 E HN 0.820 nan 8.360 nan 0.000 0.401 116 G N 2.126 110.508 108.800 -0.697 0.000 2.535 116 G HA2 0.524 4.490 3.960 0.009 0.000 0.282 116 G HA3 0.524 4.490 3.960 0.009 0.000 0.282 116 G C -0.857 173.786 174.900 -0.429 0.000 1.350 116 G CA -0.187 44.472 45.100 -0.734 0.000 1.039 116 G HN 0.578 nan 8.290 nan 0.000 0.509 117 A N -1.360 121.226 122.820 -0.391 0.000 2.318 117 A HA 0.793 5.119 4.320 0.009 0.000 0.324 117 A C 0.906 178.454 177.584 -0.060 0.000 1.170 117 A CA 0.715 52.715 52.037 -0.063 0.000 0.810 117 A CB 0.539 19.628 19.000 0.149 0.000 1.198 117 A HN 2.566 nan 8.150 nan 0.000 0.484 118 G N 1.530 110.312 108.800 -0.030 0.000 2.550 118 G HA2 0.191 4.156 3.960 0.009 0.000 0.277 118 G HA3 0.191 4.156 3.960 0.009 0.000 0.277 118 G C 0.731 175.620 174.900 -0.018 0.000 1.190 118 G CA 0.328 45.423 45.100 -0.008 0.000 0.971 118 G HN 2.027 nan 8.290 nan 0.000 0.559 119 G N -2.440 106.370 108.800 0.017 0.000 2.671 119 G HA2 0.454 4.419 3.960 0.009 0.000 0.275 119 G HA3 0.454 4.419 3.960 0.009 0.000 0.275 119 G C 0.842 175.797 174.900 0.092 0.000 1.368 119 G CA 0.576 45.709 45.100 0.055 0.000 1.044 119 G HN 0.948 nan 8.290 nan 0.000 0.543 120 W N -0.577 120.677 121.300 -0.077 0.000 2.335 120 W HA -0.079 4.586 4.660 0.008 0.000 0.311 120 W C 0.930 177.331 176.519 -0.197 0.000 1.213 120 W CA 0.825 58.062 57.345 -0.180 0.000 1.274 120 W CB -0.083 29.151 29.460 -0.376 0.000 1.148 120 W HN 0.226 nan 8.180 nan 0.000 0.498 121 F N 1.564 121.534 119.950 0.034 0.000 2.701 121 F HA 0.115 4.647 4.527 0.008 0.000 0.295 121 F C 0.725 176.478 175.800 -0.079 0.000 1.165 121 F CA 0.308 58.264 58.000 -0.073 0.000 1.399 121 F CB -0.932 38.098 39.000 0.049 0.000 0.996 121 F HN -0.436 nan 8.300 nan 0.000 0.513 122 T N 3.671 118.274 114.554 0.082 0.000 2.758 122 T HA 0.051 4.407 4.350 0.009 0.000 0.281 122 T C -2.326 172.369 174.700 -0.008 0.000 0.963 122 T CA -0.847 61.296 62.100 0.072 0.000 1.201 122 T CB 0.119 69.059 68.868 0.120 0.000 0.906 122 T HN -0.074 nan 8.240 nan 0.000 0.528 123 P HA 0.218 nan 4.420 nan 0.000 0.271 123 P C 0.330 177.507 177.300 -0.206 0.000 1.216 123 P CA -0.214 62.734 63.100 -0.253 0.000 0.771 123 P CB 0.671 32.041 31.700 -0.550 0.000 0.864 124 L N 0.886 121.908 121.223 -0.335 0.000 2.470 124 L HA 0.148 4.493 4.340 0.009 0.000 0.219 124 L C 1.153 177.947 176.870 -0.127 0.000 1.071 124 L CA 0.574 55.212 54.840 -0.337 0.000 0.850 124 L CB 0.062 41.684 42.059 -0.727 0.000 1.040 124 L HN 0.481 nan 8.230 nan 0.000 0.475 125 S N -2.949 112.720 115.700 -0.052 0.000 2.819 125 S HA 0.278 4.754 4.470 0.009 0.000 0.299 125 S C -0.117 174.491 174.600 0.014 0.000 1.192 125 S CA -0.684 57.549 58.200 0.056 0.000 0.847 125 S CB 1.233 64.513 63.200 0.133 0.000 1.224 125 S HN -0.088 nan 8.310 nan 0.000 0.537 126 D N 1.260 121.686 120.400 0.044 0.000 2.312 126 D HA 0.070 4.715 4.640 0.009 0.000 0.211 126 D C 1.459 177.759 176.300 -0.001 0.000 0.964 126 D CA 1.816 55.821 54.000 0.007 0.000 0.877 126 D CB -0.210 40.609 40.800 0.032 0.000 0.924 126 D HN 0.769 nan 8.370 nan 0.000 0.515 127 T N -2.915 111.667 114.554 0.047 0.000 3.145 127 T HA 0.230 4.586 4.350 0.009 0.000 0.281 127 T C -0.101 174.693 174.700 0.156 0.000 1.003 127 T CA -0.690 61.448 62.100 0.064 0.000 0.901 127 T CB -0.178 68.719 68.868 0.048 0.000 1.112 127 T HN -0.057 nan 8.240 nan 0.000 0.535 128 F N 2.699 122.608 119.950 -0.067 0.000 2.588 128 F HA 0.604 5.137 4.527 0.010 0.000 0.318 128 F C -0.594 175.155 175.800 -0.085 0.000 1.155 128 F CA -1.001 56.960 58.000 -0.064 0.000 0.967 128 F CB 1.648 40.607 39.000 -0.068 0.000 1.236 128 F HN 0.203 nan 8.300 nan 0.000 0.455 129 T N 1.861 116.219 114.554 -0.327 0.000 2.949 129 T HA 0.375 4.730 4.350 0.009 0.000 0.287 129 T C 0.722 175.084 174.700 -0.563 0.000 1.034 129 T CA -0.381 61.490 62.100 -0.382 0.000 1.018 129 T CB 1.135 69.958 68.868 -0.075 0.000 1.135 129 T HN 0.465 nan 8.240 nan 0.000 0.532 130 F N 1.285 120.939 119.950 -0.493 0.000 2.134 130 F HA 0.071 4.603 4.527 0.009 0.000 0.299 130 F C 2.821 178.319 175.800 -0.503 0.000 1.097 130 F CA 1.670 59.404 58.000 -0.444 0.000 1.264 130 F CB -1.025 37.775 39.000 -0.333 0.000 1.001 130 F HN 0.804 nan 8.300 nan 0.000 0.479 131 A N -0.302 122.225 122.820 -0.489 0.000 1.986 131 A HA -0.228 4.098 4.320 0.009 0.000 0.220 131 A C 2.032 179.480 177.584 -0.228 0.000 1.171 131 A CA 2.105 53.673 52.037 -0.781 0.000 0.640 131 A CB -0.864 17.587 19.000 -0.915 0.000 0.811 131 A HN 0.374 nan 8.150 nan 0.000 0.451 132 D N -1.664 118.706 120.400 -0.050 0.000 2.117 132 D HA -0.162 4.484 4.640 0.009 0.000 0.198 132 D C 1.580 177.990 176.300 0.183 0.000 0.982 132 D CA 1.266 55.340 54.000 0.123 0.000 0.828 132 D CB -0.400 40.573 40.800 0.287 0.000 0.967 132 D HN 0.779 nan 8.370 nan 0.000 0.464 133 W N 1.710 123.034 121.300 0.040 0.000 2.379 133 W HA -0.174 4.491 4.660 0.009 0.000 0.307 133 W C 2.087 178.582 176.519 -0.040 0.000 1.200 133 W CA 1.036 58.424 57.345 0.072 0.000 1.297 133 W CB -0.410 29.053 29.460 0.005 0.000 1.140 133 W HN -0.256 nan 8.180 nan 0.000 0.507 134 V N 0.531 120.332 119.914 -0.188 0.000 2.295 134 V HA -0.358 3.768 4.120 0.009 0.000 0.246 134 V C 2.230 178.159 176.094 -0.276 0.000 1.049 134 V CA 2.560 64.600 62.300 -0.433 0.000 1.024 134 V CB -1.516 29.963 31.823 -0.574 0.000 0.648 134 V HN 0.217 nan 8.190 nan 0.000 0.447 135 T N -0.641 113.840 114.554 -0.121 0.000 2.788 135 T HA -0.268 4.088 4.350 0.009 0.000 0.268 135 T C 1.892 176.534 174.700 -0.096 0.000 1.044 135 T CA 1.785 63.859 62.100 -0.043 0.000 1.139 135 T CB -0.240 68.655 68.868 0.044 0.000 0.867 135 T HN 0.582 nan 8.240 nan 0.000 0.454 136 Q N 0.654 120.375 119.800 -0.132 0.000 2.050 136 Q HA -0.161 4.184 4.340 0.009 0.000 0.202 136 Q C 1.908 177.770 176.000 -0.229 0.000 0.980 136 Q CA 1.266 56.983 55.803 -0.143 0.000 0.840 136 Q CB -0.009 28.662 28.738 -0.112 0.000 0.898 136 Q HN 0.372 nan 8.270 nan 0.000 0.424 137 E N 0.185 120.136 120.200 -0.414 0.000 2.482 137 E HA -0.080 4.275 4.350 0.009 0.000 0.196 137 E C 0.052 176.493 176.600 -0.266 0.000 1.047 137 E CA 0.226 56.376 56.400 -0.417 0.000 0.869 137 E CB 0.265 29.527 29.700 -0.730 0.000 0.836 137 E HN 0.345 nan 8.360 nan 0.000 0.520 138 Q N -0.309 119.370 119.800 -0.202 0.000 2.453 138 Q HA -0.208 4.138 4.340 0.009 0.000 0.294 138 Q C -0.392 175.533 176.000 -0.125 0.000 1.295 138 Q CA 0.608 56.336 55.803 -0.125 0.000 0.853 138 Q CB -2.310 26.371 28.738 -0.095 0.000 1.193 138 Q HN 0.355 nan 8.270 nan 0.000 0.461 139 L N 1.956 123.092 121.223 -0.146 0.000 2.367 139 L HA 0.255 4.601 4.340 0.009 0.000 0.275 139 L C -1.359 175.509 176.870 -0.004 0.000 1.129 139 L CA -1.595 53.187 54.840 -0.096 0.000 0.839 139 L CB 0.224 42.239 42.059 -0.072 0.000 1.133 139 L HN -0.061 nan 8.230 nan 0.000 0.453 140 P HA 0.098 nan 4.420 nan 0.000 0.271 140 P C -0.812 176.615 177.300 0.211 0.000 1.218 140 P CA -0.188 62.965 63.100 0.089 0.000 0.780 140 P CB 1.178 32.930 31.700 0.086 0.000 0.901 141 V N 4.276 124.312 119.914 0.205 0.000 2.459 141 V HA 0.389 4.514 4.120 0.009 0.000 0.295 141 V C 0.521 176.716 176.094 0.169 0.000 1.029 141 V CA -0.636 61.811 62.300 0.245 0.000 0.874 141 V CB 1.531 33.467 31.823 0.187 0.000 0.985 141 V HN 0.397 nan 8.190 nan 0.000 0.438 142 I N 5.059 125.720 120.570 0.151 0.000 2.378 142 I HA 0.379 4.554 4.170 0.009 0.000 0.291 142 I C -0.728 175.437 176.117 0.080 0.000 0.992 142 I CA -0.677 60.677 61.300 0.089 0.000 1.154 142 I CB 1.778 39.800 38.000 0.038 0.000 1.315 142 I HN 0.412 nan 8.210 nan 0.000 0.448 143 L N 8.712 129.996 121.223 0.102 0.000 2.264 143 L HA 0.469 4.814 4.340 0.009 0.000 0.289 143 L C -0.590 176.364 176.870 0.140 0.000 1.044 143 L CA -0.206 54.688 54.840 0.089 0.000 0.807 143 L CB 1.335 43.422 42.059 0.047 0.000 1.192 143 L HN 0.275 nan 8.230 nan 0.000 0.425 144 V N 6.184 126.155 119.914 0.094 0.000 2.407 144 V HA 0.447 4.573 4.120 0.009 0.000 0.278 144 V C -0.224 175.944 176.094 0.124 0.000 1.037 144 V CA -0.577 61.793 62.300 0.117 0.000 0.900 144 V CB 1.529 33.389 31.823 0.062 0.000 0.983 144 V HN 0.538 nan 8.190 nan 0.000 0.459 145 V N 3.978 124.007 119.914 0.192 0.000 2.378 145 V HA 0.579 4.704 4.120 0.009 0.000 0.288 145 V C 0.764 176.950 176.094 0.155 0.000 1.016 145 V CA -0.564 61.828 62.300 0.153 0.000 0.840 145 V CB 1.613 33.532 31.823 0.160 0.000 0.994 145 V HN 0.946 nan 8.190 nan 0.000 0.431 146 G N 3.343 112.207 108.800 0.106 0.000 2.361 146 G HA2 0.396 4.362 3.960 0.009 0.000 0.260 146 G HA3 0.396 4.362 3.960 0.009 0.000 0.260 146 G C -0.195 174.769 174.900 0.107 0.000 1.261 146 G CA -0.245 44.920 45.100 0.108 0.000 0.897 146 G HN 0.603 nan 8.290 nan 0.000 0.499 147 V N 3.751 123.753 119.914 0.146 0.000 2.352 147 V HA 0.280 4.405 4.120 0.009 0.000 0.253 147 V C 0.366 176.542 176.094 0.136 0.000 1.083 147 V CA 0.157 62.548 62.300 0.153 0.000 0.993 147 V CB -1.000 30.965 31.823 0.237 0.000 1.111 147 V HN 0.936 nan 8.190 nan 0.000 0.490 148 K N 3.448 123.850 120.400 0.004 0.000 2.548 148 K HA 0.716 5.041 4.320 0.009 0.000 0.282 148 K C -1.081 175.356 176.600 -0.271 0.000 1.006 148 K CA -1.242 55.024 56.287 -0.034 0.000 0.892 148 K CB 1.679 34.188 32.500 0.014 0.000 1.499 148 K HN 0.198 nan 8.250 nan 0.000 0.433 149 L N 1.164 122.238 121.223 -0.249 0.000 2.455 149 L HA 0.309 4.654 4.340 0.009 0.000 0.272 149 L C 1.022 177.764 176.870 -0.213 0.000 1.174 149 L CA 2.243 56.892 54.840 -0.317 0.000 0.869 149 L CB 0.252 42.238 42.059 -0.121 0.000 1.130 149 L HN 1.011 nan 8.230 nan 0.000 0.474 150 G N 2.019 110.661 108.800 -0.263 0.000 2.284 150 G HA2 -0.352 3.614 3.960 0.009 0.000 0.216 150 G HA3 -0.352 3.614 3.960 0.009 0.000 0.216 150 G C 1.060 175.769 174.900 -0.318 0.000 1.009 150 G CA 0.521 45.454 45.100 -0.279 0.000 0.625 150 G HN 1.181 nan 8.290 nan 0.000 0.501 151 C N 0.692 119.865 119.300 -0.212 0.000 2.446 151 C HA 0.467 4.932 4.460 0.009 0.000 0.279 151 C C 2.548 177.435 174.990 -0.171 0.000 1.366 151 C CA 1.023 59.969 59.018 -0.120 0.000 1.763 151 C CB -1.368 26.315 27.740 -0.094 0.000 1.929 151 C HN 0.509 nan 8.230 nan 0.000 0.509 152 I N 2.288 122.715 120.570 -0.238 0.000 2.179 152 I HA -0.171 4.004 4.170 0.009 0.000 0.242 152 I C 2.785 178.795 176.117 -0.178 0.000 1.088 152 I CA 2.273 63.448 61.300 -0.209 0.000 1.357 152 I CB -0.671 37.209 38.000 -0.200 0.000 1.051 152 I HN 0.456 nan 8.210 nan 0.000 0.409 153 N N 0.791 119.367 118.700 -0.208 0.000 2.058 153 N HA -0.228 4.517 4.740 0.009 0.000 0.191 153 N C 1.917 177.362 175.510 -0.109 0.000 1.037 153 N CA 1.883 54.823 53.050 -0.183 0.000 0.848 153 N CB -0.312 38.021 38.487 -0.256 0.000 1.021 153 N HN 0.395 nan 8.380 nan 0.000 0.422 154 H N -1.026 117.997 119.070 -0.078 0.000 2.421 154 H HA 0.070 4.631 4.556 0.008 0.000 0.298 154 H C 1.859 177.132 175.328 -0.090 0.000 1.087 154 H CA 0.896 56.908 56.048 -0.060 0.000 1.330 154 H CB 0.032 29.768 29.762 -0.043 0.000 1.388 154 H HN 0.406 nan 8.280 nan 0.000 0.526 155 A N 0.865 123.671 122.820 -0.023 0.000 1.898 155 A HA -0.141 4.184 4.320 0.009 0.000 0.216 155 A C 2.288 179.781 177.584 -0.153 0.000 1.181 155 A CA 1.094 53.056 52.037 -0.125 0.000 0.620 155 A CB -0.271 18.587 19.000 -0.238 0.000 0.819 155 A HN 0.240 nan 8.150 nan 0.000 0.442 156 M N -0.597 118.923 119.600 -0.135 0.000 2.175 156 M HA -0.039 4.446 4.480 0.009 0.000 0.264 156 M C 2.153 178.395 176.300 -0.097 0.000 1.063 156 M CA 1.238 56.461 55.300 -0.128 0.000 1.119 156 M CB -0.986 31.549 32.600 -0.108 0.000 1.377 156 M HN 0.421 nan 8.290 nan 0.000 0.415 157 L N -0.811 120.385 121.223 -0.045 0.000 2.017 157 L HA -0.218 4.128 4.340 0.009 0.000 0.208 157 L C 2.396 179.232 176.870 -0.058 0.000 1.073 157 L CA 1.446 56.283 54.840 -0.006 0.000 0.745 157 L CB -0.979 41.123 42.059 0.072 0.000 0.894 157 L HN 0.272 nan 8.230 nan 0.000 0.432 158 T N -0.276 114.222 114.554 -0.093 0.000 2.737 158 T HA -0.148 4.207 4.350 0.009 0.000 0.265 158 T C 2.003 176.507 174.700 -0.327 0.000 1.038 158 T CA 1.226 63.200 62.100 -0.210 0.000 1.144 158 T CB -0.300 68.474 68.868 -0.156 0.000 0.866 158 T HN 0.428 nan 8.240 nan 0.000 0.434 159 A N 1.157 123.824 122.820 -0.255 0.000 1.908 159 A HA -0.193 4.132 4.320 0.009 0.000 0.218 159 A C 2.278 179.685 177.584 -0.294 0.000 1.181 159 A CA 1.729 53.605 52.037 -0.267 0.000 0.627 159 A CB -0.698 18.168 19.000 -0.223 0.000 0.818 159 A HN 0.513 nan 8.150 nan 0.000 0.445 160 Q N -0.774 118.863 119.800 -0.271 0.000 2.119 160 Q HA -0.081 4.264 4.340 0.009 0.000 0.201 160 Q C 2.090 177.801 176.000 -0.482 0.000 0.972 160 Q CA 1.457 57.033 55.803 -0.377 0.000 0.847 160 Q CB -0.126 28.465 28.738 -0.247 0.000 0.903 160 Q HN 0.467 nan 8.270 nan 0.000 0.433 161 V N 0.751 120.513 119.914 -0.252 0.000 2.358 161 V HA -0.264 3.862 4.120 0.009 0.000 0.246 161 V C 2.105 178.049 176.094 -0.250 0.000 1.047 161 V CA 1.437 63.674 62.300 -0.104 0.000 1.035 161 V CB -0.323 31.470 31.823 -0.050 0.000 0.658 161 V HN 0.367 nan 8.190 nan 0.000 0.452 162 I N -0.505 119.749 120.570 -0.527 0.000 2.179 162 I HA -0.318 3.858 4.170 0.009 0.000 0.242 162 I C 2.648 178.621 176.117 -0.239 0.000 1.088 162 I CA 1.666 62.649 61.300 -0.529 0.000 1.357 162 I CB -0.359 37.229 38.000 -0.686 0.000 1.051 162 I HN 0.360 nan 8.210 nan 0.000 0.409 163 Q N -0.292 119.358 119.800 -0.250 0.000 2.124 163 Q HA -0.229 4.117 4.340 0.009 0.000 0.202 163 Q C 2.088 178.039 176.000 -0.081 0.000 0.977 163 Q CA 1.581 57.282 55.803 -0.171 0.000 0.850 163 Q CB -0.231 28.378 28.738 -0.216 0.000 0.901 163 Q HN 0.660 nan 8.270 nan 0.000 0.429 164 H N -0.400 118.653 119.070 -0.029 0.000 2.421 164 H HA -0.043 4.519 4.556 0.009 0.000 0.298 164 H C 1.727 177.075 175.328 0.034 0.000 1.087 164 H CA 0.662 56.716 56.048 0.010 0.000 1.330 164 H CB 0.111 29.893 29.762 0.034 0.000 1.388 164 H HN 0.262 nan 8.280 nan 0.000 0.526 165 A N 0.460 123.372 122.820 0.153 0.000 2.235 165 A HA 0.210 4.535 4.320 0.009 0.000 0.208 165 A C 1.916 179.552 177.584 0.088 0.000 1.172 165 A CA 0.799 52.921 52.037 0.142 0.000 0.786 165 A CB -0.612 18.503 19.000 0.192 0.000 0.804 165 A HN 0.571 nan 8.150 nan 0.000 0.479 166 G N -1.377 107.457 108.800 0.057 0.000 2.147 166 G HA2 -0.218 3.748 3.960 0.009 0.000 0.244 166 G HA3 -0.218 3.748 3.960 0.009 0.000 0.244 166 G C 0.031 174.943 174.900 0.019 0.000 1.005 166 G CA 0.460 45.581 45.100 0.034 0.000 0.713 166 G HN 0.453 nan 8.290 nan 0.000 0.515 167 L N 0.142 121.371 121.223 0.010 0.000 2.375 167 L HA 0.583 4.928 4.340 0.009 0.000 0.268 167 L C 0.797 177.659 176.870 -0.014 0.000 1.058 167 L CA -0.795 54.048 54.840 0.005 0.000 0.803 167 L CB 1.456 43.530 42.059 0.025 0.000 1.212 167 L HN 0.082 nan 8.230 nan 0.000 0.451 168 T N 2.611 117.166 114.554 0.002 0.000 2.780 168 T HA 0.281 4.636 4.350 0.009 0.000 0.294 168 T C -0.288 174.421 174.700 0.014 0.000 0.949 168 T CA -0.284 61.822 62.100 0.009 0.000 1.074 168 T CB 0.835 69.720 68.868 0.028 0.000 0.910 168 T HN 0.172 nan 8.240 nan 0.000 0.501 169 L N 4.395 125.614 121.223 -0.005 0.000 2.282 169 L HA 0.521 4.867 4.340 0.009 0.000 0.287 169 L C 1.180 178.080 176.870 0.050 0.000 1.075 169 L CA -0.117 54.724 54.840 0.001 0.000 0.839 169 L CB -0.109 41.924 42.059 -0.044 0.000 1.219 169 L HN 0.766 nan 8.230 nan 0.000 0.434 170 A N 3.701 126.574 122.820 0.088 0.000 2.014 170 A HA 0.521 4.846 4.320 0.009 0.000 0.218 170 A C 1.054 178.685 177.584 0.078 0.000 1.163 170 A CA 1.076 53.174 52.037 0.101 0.000 0.652 170 A CB -0.542 18.553 19.000 0.159 0.000 0.808 170 A HN 0.940 nan 8.150 nan 0.000 0.449 171 G N -2.883 105.976 108.800 0.097 0.000 2.313 171 G HA2 0.415 4.381 3.960 0.009 0.000 0.296 171 G HA3 0.415 4.381 3.960 0.009 0.000 0.296 171 G C -1.192 173.837 174.900 0.215 0.000 1.356 171 G CA -0.274 44.903 45.100 0.128 0.000 0.833 171 G HN 0.899 nan 8.290 nan 0.000 0.552 172 W N -0.416 120.873 121.300 -0.019 0.000 3.031 172 W HA 0.797 5.462 4.660 0.008 0.000 0.337 172 W C -1.725 174.790 176.519 -0.007 0.000 1.187 172 W CA -1.510 55.825 57.345 -0.017 0.000 1.166 172 W CB 1.181 30.629 29.460 -0.021 0.000 1.437 172 W HN 0.602 nan 8.180 nan 0.000 0.551 173 V N 2.246 122.245 119.914 0.142 0.000 2.540 173 V HA 0.637 4.762 4.120 0.009 0.000 0.302 173 V C 0.123 176.267 176.094 0.084 0.000 1.035 173 V CA -0.857 61.410 62.300 -0.055 0.000 0.873 173 V CB 1.066 32.890 31.823 0.002 0.000 0.992 173 V HN 0.751 nan 8.190 nan 0.000 0.428 174 A N 3.706 126.473 122.820 -0.089 0.000 2.289 174 A HA 0.692 5.018 4.320 0.009 0.000 0.298 174 A C -0.188 177.445 177.584 0.081 0.000 1.208 174 A CA -0.283 51.825 52.037 0.118 0.000 0.845 174 A CB 0.198 19.233 19.000 0.059 0.000 1.125 174 A HN 0.763 nan 8.150 nan 0.000 0.517 175 N N 1.938 120.714 118.700 0.126 0.000 2.407 175 N HA 0.295 5.041 4.740 0.009 0.000 0.277 175 N C -1.646 173.942 175.510 0.130 0.000 0.995 175 N CA -0.524 52.583 53.050 0.095 0.000 0.903 175 N CB 1.287 39.825 38.487 0.086 0.000 1.218 175 N HN 0.466 nan 8.380 nan 0.000 0.487 176 D N 3.158 123.635 120.400 0.128 0.000 2.453 176 D HA 0.047 4.692 4.640 0.009 0.000 0.223 176 D C 1.556 177.992 176.300 0.227 0.000 1.183 176 D CA -0.141 53.965 54.000 0.177 0.000 0.933 176 D CB 0.748 41.639 40.800 0.151 0.000 1.038 176 D HN 0.439 nan 8.370 nan 0.000 0.513 177 V N 0.613 120.643 119.914 0.193 0.000 3.041 177 V HA -0.005 4.120 4.120 0.009 0.000 0.260 177 V C 0.963 177.181 176.094 0.206 0.000 1.105 177 V CA 0.790 63.219 62.300 0.216 0.000 1.125 177 V CB -0.889 31.016 31.823 0.137 0.000 0.730 177 V HN 0.431 nan 8.190 nan 0.000 0.479 178 T N -3.448 111.132 114.554 0.042 0.000 2.926 178 T HA 0.665 5.020 4.350 0.009 0.000 0.289 178 T C -3.040 171.307 174.700 -0.589 0.000 1.054 178 T CA -2.311 59.623 62.100 -0.278 0.000 1.015 178 T CB 1.595 70.368 68.868 -0.160 0.000 1.167 178 T HN 0.069 nan 8.240 nan 0.000 0.526 179 P HA 0.205 nan 4.420 nan 0.000 0.269 179 P C -2.397 174.701 177.300 -0.336 0.000 1.211 179 P CA -0.662 61.958 63.100 -0.799 0.000 0.781 179 P CB -0.862 30.316 31.700 -0.869 0.000 0.877 180 P HA 0.004 nan 4.420 nan 0.000 0.257 180 P C 0.211 177.427 177.300 -0.140 0.000 1.153 180 P CA 1.174 64.163 63.100 -0.185 0.000 0.762 180 P CB -0.032 31.588 31.700 -0.134 0.000 0.743 181 G N 2.245 110.988 108.800 -0.095 0.000 2.685 181 G HA2 0.303 4.268 3.960 0.009 0.000 0.298 181 G HA3 0.303 4.268 3.960 0.009 0.000 0.298 181 G C 0.534 175.402 174.900 -0.054 0.000 1.277 181 G CA -0.670 44.396 45.100 -0.056 0.000 0.986 181 G HN 0.387 nan 8.290 nan 0.000 0.487 182 K N -0.685 119.677 120.400 -0.063 0.000 2.063 182 K HA -0.043 4.282 4.320 0.009 0.000 0.208 182 K C 1.039 177.550 176.600 -0.148 0.000 1.048 182 K CA 0.910 57.148 56.287 -0.082 0.000 0.928 182 K CB 0.046 32.506 32.500 -0.066 0.000 0.713 182 K HN 0.209 nan 8.250 nan 0.000 0.442 183 R N 0.110 120.432 120.500 -0.296 0.000 2.831 183 R HA 0.045 4.390 4.340 0.009 0.000 0.337 183 R C 0.991 176.879 176.300 -0.687 0.000 1.200 183 R CA -0.052 55.729 56.100 -0.531 0.000 1.088 183 R CB -0.240 29.595 30.300 -0.775 0.000 1.397 183 R HN 0.413 nan 8.270 nan 0.000 0.581 184 H N 0.849 119.700 119.070 -0.366 0.000 2.321 184 H HA -0.083 4.479 4.556 0.009 0.000 0.300 184 H C 1.410 176.681 175.328 -0.095 0.000 1.087 184 H CA 2.053 57.996 56.048 -0.175 0.000 1.319 184 H CB 0.583 30.308 29.762 -0.062 0.000 1.379 184 H HN 0.260 nan 8.280 nan 0.000 0.501 185 A N 0.795 123.571 122.820 -0.073 0.000 1.933 185 A HA -0.160 4.165 4.320 0.009 0.000 0.218 185 A C 2.280 179.816 177.584 -0.080 0.000 1.175 185 A CA 1.743 53.743 52.037 -0.062 0.000 0.628 185 A CB -0.293 18.702 19.000 -0.009 0.000 0.814 185 A HN 0.488 nan 8.150 nan 0.000 0.444 186 E N -1.112 119.015 120.200 -0.122 0.000 2.152 186 E HA -0.099 4.257 4.350 0.009 0.000 0.192 186 E C 1.693 178.316 176.600 0.038 0.000 0.983 186 E CA 1.009 57.372 56.400 -0.062 0.000 0.818 186 E CB -0.315 29.330 29.700 -0.092 0.000 0.758 186 E HN 0.710 nan 8.360 nan 0.000 0.467 187 Y N -0.093 120.168 120.300 -0.065 0.000 2.163 187 Y HA -0.094 4.460 4.550 0.007 0.000 0.288 187 Y C 2.090 177.947 175.900 -0.071 0.000 1.136 187 Y CA 0.694 58.750 58.100 -0.074 0.000 1.147 187 Y CB -0.529 37.880 38.460 -0.084 0.000 0.987 187 Y HN 0.085 nan 8.280 nan 0.000 0.509 188 M N -0.629 118.996 119.600 0.042 0.000 2.117 188 M HA -0.172 4.313 4.480 0.009 0.000 0.262 188 M C 1.988 178.355 176.300 0.111 0.000 1.065 188 M CA 1.702 57.042 55.300 0.067 0.000 1.114 188 M CB -1.579 30.995 32.600 -0.043 0.000 1.361 188 M HN 0.187 nan 8.290 nan 0.000 0.408 189 T N 0.210 114.802 114.554 0.064 0.000 2.777 189 T HA -0.101 4.254 4.350 0.009 0.000 0.266 189 T C 1.839 176.574 174.700 0.059 0.000 1.040 189 T CA 1.892 64.029 62.100 0.063 0.000 1.141 189 T CB -0.349 68.540 68.868 0.035 0.000 0.868 189 T HN 0.394 nan 8.240 nan 0.000 0.444 190 T N 2.482 117.067 114.554 0.051 0.000 2.708 190 T HA 0.045 4.401 4.350 0.009 0.000 0.266 190 T C 1.999 176.683 174.700 -0.028 0.000 1.037 190 T CA 0.874 62.985 62.100 0.018 0.000 1.146 190 T CB -0.476 68.410 68.868 0.030 0.000 0.865 190 T HN 0.233 nan 8.240 nan 0.000 0.435 191 L N 0.691 121.890 121.223 -0.041 0.000 2.046 191 L HA -0.134 4.212 4.340 0.009 0.000 0.208 191 L C 2.922 179.696 176.870 -0.160 0.000 1.077 191 L CA 1.260 55.974 54.840 -0.210 0.000 0.747 191 L CB -1.049 40.862 42.059 -0.247 0.000 0.896 191 L HN 0.299 nan 8.230 nan 0.000 0.432 192 T N -0.244 114.404 114.554 0.157 0.000 2.746 192 T HA -0.193 4.162 4.350 0.009 0.000 0.267 192 T C 1.818 176.583 174.700 0.108 0.000 1.039 192 T CA 1.717 63.987 62.100 0.284 0.000 1.142 192 T CB -0.226 68.805 68.868 0.271 0.000 0.866 192 T HN 0.465 nan 8.240 nan 0.000 0.444 193 R N 0.809 121.334 120.500 0.042 0.000 2.153 193 R HA 0.213 4.558 4.340 0.009 0.000 0.218 193 R C 2.134 178.417 176.300 -0.028 0.000 1.072 193 R CA 0.976 57.085 56.100 0.015 0.000 0.990 193 R CB -0.386 29.920 30.300 0.010 0.000 0.889 193 R HN 0.332 nan 8.270 nan 0.000 0.452 194 M N 0.724 120.277 119.600 -0.079 0.000 2.501 194 M HA 0.224 4.710 4.480 0.009 0.000 0.261 194 M C 0.293 176.493 176.300 -0.165 0.000 1.129 194 M CA 0.453 55.685 55.300 -0.115 0.000 1.126 194 M CB 0.422 32.943 32.600 -0.132 0.000 1.359 194 M HN 0.017 nan 8.290 nan 0.000 0.471 195 I N 3.491 123.916 120.570 -0.241 0.000 2.352 195 I HA 0.129 4.304 4.170 0.009 0.000 0.290 195 I C -1.693 174.353 176.117 -0.119 0.000 1.036 195 I CA -1.701 59.422 61.300 -0.295 0.000 1.336 195 I CB 0.859 38.435 38.000 -0.708 0.000 1.407 195 I HN -0.100 nan 8.210 nan 0.000 0.497 196 P HA 0.302 nan 4.420 nan 0.000 0.220 196 P C -0.739 176.571 177.300 0.018 0.000 1.806 196 P CA 0.113 63.197 63.100 -0.027 0.000 0.976 196 P CB 0.152 31.822 31.700 -0.050 0.000 1.952 197 A N 2.146 125.018 122.820 0.087 0.000 2.597 197 A HA 0.641 4.966 4.320 0.009 0.000 0.292 197 A C -3.098 174.627 177.584 0.234 0.000 1.057 197 A CA -1.331 50.788 52.037 0.136 0.000 0.674 197 A CB 0.883 19.969 19.000 0.142 0.000 1.278 197 A HN 0.036 nan 8.150 nan 0.000 0.416 198 P HA 0.336 nan 4.420 nan 0.000 0.271 198 P C -0.478 176.814 177.300 -0.013 0.000 1.216 198 P CA -0.130 63.028 63.100 0.097 0.000 0.776 198 P CB 0.696 32.416 31.700 0.034 0.000 0.881 199 L N 4.206 125.300 121.223 -0.215 0.000 2.369 199 L HA 0.075 4.421 4.340 0.009 0.000 0.279 199 L C 0.944 177.557 176.870 -0.428 0.000 1.108 199 L CA 0.325 54.688 54.840 -0.795 0.000 0.852 199 L CB -0.407 41.187 42.059 -0.776 0.000 1.169 199 L HN 0.316 nan 8.230 nan 0.000 0.452 200 L N 5.159 126.147 121.223 -0.391 0.000 2.341 200 L HA 0.390 4.736 4.340 0.009 0.000 0.214 200 L C 1.108 177.872 176.870 -0.177 0.000 1.115 200 L CA 0.508 55.224 54.840 -0.205 0.000 0.820 200 L CB -0.699 41.276 42.059 -0.141 0.000 0.944 200 L HN 0.907 nan 8.230 nan 0.000 0.452 201 G N -0.155 108.501 108.800 -0.240 0.000 2.336 201 G HA2 0.148 4.113 3.960 0.009 0.000 0.300 201 G HA3 0.148 4.113 3.960 0.009 0.000 0.300 201 G C -1.938 172.866 174.900 -0.160 0.000 1.375 201 G CA -0.708 44.310 45.100 -0.137 0.000 0.885 201 G HN -0.076 nan 8.290 nan 0.000 0.599 202 E N -0.283 119.868 120.200 -0.082 0.000 2.224 202 E HA 0.604 4.959 4.350 0.009 0.000 0.265 202 E C -0.740 175.781 176.600 -0.131 0.000 0.878 202 E CA -0.844 55.505 56.400 -0.085 0.000 0.759 202 E CB 1.498 31.166 29.700 -0.052 0.000 1.164 202 E HN 0.440 nan 8.360 nan 0.000 0.414 203 I N 6.996 127.485 120.570 -0.136 0.000 2.315 203 I HA 0.300 4.475 4.170 0.009 0.000 0.291 203 I C -1.899 174.062 176.117 -0.261 0.000 1.006 203 I CA -2.144 58.991 61.300 -0.275 0.000 1.265 203 I CB 1.190 39.134 38.000 -0.093 0.000 1.387 203 I HN 0.412 nan 8.210 nan 0.000 0.475 204 P HA -0.103 nan 4.420 nan 0.000 0.273 204 P C -0.861 176.395 177.300 -0.073 0.000 1.250 204 P CA -0.420 62.553 63.100 -0.211 0.000 0.793 204 P CB 0.536 32.068 31.700 -0.280 0.000 1.011 205 W N 2.526 123.757 121.300 -0.115 0.000 2.469 205 W HA 0.292 4.955 4.660 0.005 0.000 0.321 205 W C -1.087 175.400 176.519 -0.054 0.000 1.415 205 W CA 0.263 57.568 57.345 -0.067 0.000 1.308 205 W CB -0.534 28.891 29.460 -0.058 0.000 1.368 205 W HN 0.119 nan 8.180 nan 0.000 0.546 206 L N 8.087 128.890 121.223 -0.700 0.000 2.388 206 L HA 0.339 4.685 4.340 0.009 0.000 0.267 206 L C 1.259 177.690 176.870 -0.732 0.000 0.995 206 L CA -0.498 53.974 54.840 -0.614 0.000 0.864 206 L CB 1.093 42.986 42.059 -0.278 0.000 1.216 206 L HN 0.694 nan 8.230 nan 0.000 0.430 207 A N 2.040 124.264 122.820 -0.993 0.000 1.986 207 A HA -0.132 4.193 4.320 0.009 0.000 0.220 207 A C 1.010 178.429 177.584 -0.275 0.000 1.171 207 A CA 1.412 53.043 52.037 -0.676 0.000 0.640 207 A CB -0.102 18.522 19.000 -0.626 0.000 0.811 207 A HN 0.662 nan 8.150 nan 0.000 0.451 208 E N 0.363 120.431 120.200 -0.220 0.000 2.171 208 E HA 0.228 4.583 4.350 0.009 0.000 0.271 208 E C -0.991 175.551 176.600 -0.097 0.000 0.916 208 E CA -0.738 55.592 56.400 -0.117 0.000 0.774 208 E CB 0.402 30.049 29.700 -0.089 0.000 1.128 208 E HN 0.277 nan 8.360 nan 0.000 0.403 209 N N 4.969 123.633 118.700 -0.060 0.000 2.745 209 N HA -0.188 4.558 4.740 0.009 0.000 0.271 209 N C -1.951 173.537 175.510 -0.037 0.000 0.960 209 N CA 0.749 53.776 53.050 -0.037 0.000 0.833 209 N CB -0.607 37.866 38.487 -0.023 0.000 0.919 209 N HN 0.506 nan 8.380 nan 0.000 0.566 210 P HA -0.145 nan 4.420 nan 0.000 0.226 210 P C 0.540 177.834 177.300 -0.009 0.000 1.146 210 P CA 1.153 64.227 63.100 -0.043 0.000 0.773 210 P CB 0.321 31.983 31.700 -0.063 0.000 0.772 211 E N 0.153 120.352 120.200 -0.001 0.000 2.150 211 E HA -0.089 4.266 4.350 0.009 0.000 0.193 211 E C 1.557 178.164 176.600 0.011 0.000 0.985 211 E CA 0.903 57.310 56.400 0.012 0.000 0.814 211 E CB -0.668 29.042 29.700 0.017 0.000 0.752 211 E HN 0.338 nan 8.360 nan 0.000 0.466 212 N N 0.241 118.943 118.700 0.003 0.000 2.280 212 N HA 0.159 4.904 4.740 0.009 0.000 0.192 212 N C -0.007 175.502 175.510 -0.002 0.000 1.109 212 N CA 0.361 53.413 53.050 0.002 0.000 0.855 212 N CB 0.373 38.860 38.487 -0.001 0.000 0.974 212 N HN 0.081 nan 8.380 nan 0.000 0.482 213 A N 0.847 123.666 122.820 -0.002 0.000 2.425 213 A HA 0.516 4.842 4.320 0.009 0.000 0.242 213 A C 0.406 177.996 177.584 0.010 0.000 1.077 213 A CA -0.263 51.775 52.037 0.002 0.000 0.781 213 A CB 0.187 19.193 19.000 0.010 0.000 1.020 213 A HN 0.223 nan 8.150 nan 0.000 0.494 214 A N 1.949 124.769 122.820 0.000 0.000 2.527 214 A HA 0.479 4.805 4.320 0.009 0.000 0.313 214 A C 1.069 178.636 177.584 -0.029 0.000 1.410 214 A CA 0.297 52.319 52.037 -0.026 0.000 1.060 214 A CB -0.787 18.182 19.000 -0.051 0.000 1.137 214 A HN 1.349 nan 8.150 nan 0.000 0.542 215 T N -1.121 113.434 114.554 0.002 0.000 3.044 215 T HA 0.184 4.540 4.350 0.009 0.000 0.260 215 T C 1.629 176.314 174.700 -0.026 0.000 1.019 215 T CA 0.733 62.879 62.100 0.077 0.000 0.921 215 T CB 0.342 69.329 68.868 0.200 0.000 1.053 215 T HN 0.600 nan 8.240 nan 0.000 0.533 216 G N 3.288 112.037 108.800 -0.085 0.000 2.475 216 G HA2 -0.289 3.677 3.960 0.009 0.000 0.220 216 G HA3 -0.289 3.677 3.960 0.009 0.000 0.220 216 G C 1.497 176.300 174.900 -0.162 0.000 1.125 216 G CA 1.090 46.130 45.100 -0.101 0.000 0.755 216 G HN 0.760 nan 8.290 nan 0.000 0.565 217 K N -0.716 119.503 120.400 -0.302 0.000 2.280 217 K HA -0.049 4.276 4.320 0.009 0.000 0.202 217 K C 1.696 178.086 176.600 -0.350 0.000 1.047 217 K CA 1.079 57.152 56.287 -0.357 0.000 0.942 217 K CB -0.362 31.852 32.500 -0.478 0.000 0.739 217 K HN 0.356 nan 8.250 nan 0.000 0.457 218 Y N 1.203 121.478 120.300 -0.041 0.000 2.546 218 Y HA 0.171 4.726 4.550 0.010 0.000 0.287 218 Y C 0.528 176.394 175.900 -0.058 0.000 1.158 218 Y CA -0.502 57.572 58.100 -0.043 0.000 1.307 218 Y CB 0.223 38.662 38.460 -0.036 0.000 1.036 218 Y HN -0.001 nan 8.280 nan 0.000 0.532 219 I N 0.744 121.332 120.570 0.030 0.000 2.354 219 I HA 0.092 4.268 4.170 0.009 0.000 0.292 219 I C 0.017 176.112 176.117 -0.037 0.000 0.989 219 I CA -0.764 60.531 61.300 -0.010 0.000 1.188 219 I CB 1.124 39.111 38.000 -0.022 0.000 1.342 219 I HN 0.149 nan 8.210 nan 0.000 0.457 220 N N 5.547 124.223 118.700 -0.041 0.000 2.645 220 N HA 0.125 4.870 4.740 0.009 0.000 0.233 220 N C 0.958 176.449 175.510 -0.031 0.000 1.058 220 N CA -0.468 52.560 53.050 -0.037 0.000 0.942 220 N CB 0.704 39.170 38.487 -0.035 0.000 1.210 220 N HN 0.473 nan 8.380 nan 0.000 0.512 221 L N 3.742 124.949 121.223 -0.027 0.000 2.353 221 L HA -0.053 4.292 4.340 0.009 0.000 0.220 221 L C 2.197 179.087 176.870 0.033 0.000 1.133 221 L CA 1.170 56.007 54.840 -0.004 0.000 0.798 221 L CB -0.249 41.801 42.059 -0.014 0.000 0.922 221 L HN 0.646 nan 8.230 nan 0.000 0.445 222 A N -1.291 121.543 122.820 0.025 0.000 2.172 222 A HA -0.040 4.286 4.320 0.009 0.000 0.216 222 A C 1.961 179.566 177.584 0.035 0.000 1.154 222 A CA 1.013 53.074 52.037 0.039 0.000 0.701 222 A CB -0.564 18.450 19.000 0.023 0.000 0.789 222 A HN 0.473 nan 8.150 nan 0.000 0.465 223 L N -0.959 120.273 121.223 0.015 0.000 2.585 223 L HA 0.253 4.598 4.340 0.009 0.000 0.226 223 L C 0.791 177.674 176.870 0.022 0.000 1.113 223 L CA -0.221 54.627 54.840 0.013 0.000 0.876 223 L CB -0.207 41.844 42.059 -0.012 0.000 1.072 223 L HN 0.262 nan 8.230 nan 0.000 0.468 224 L N 0.000 121.236 121.223 0.022 0.000 2.949 224 L HA 0.000 4.345 4.340 0.009 0.000 0.249 224 L CA 0.000 54.853 54.840 0.022 0.000 0.813 224 L CB 0.000 42.009 42.059 -0.083 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502