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 2qlz_1_D DATA FIRST_RESID 2 DATA SEQUENCE EPDLFYILGN KVRRDLLSHL TCXECYFSLL SSKVSVSSTA VAKHLKIXER DATA SEQUENCE EGVLQSYEXX XXXXXXXKKY YKISIAKSYV FTLTPEXFWY KGLDLGDAEL DATA SEQUENCE RDFEISLSGL DTEPSTLKEX ITDFIKANKE LEKVLEAFKT IESYRSSLXR DATA SEQUENCE KIKEAYLKEI GDXTQLAILH YLLLNGRATV EELSDRLNLK EREVREKISE DATA SEQUENCE XARFVPVKII NDNTVVLDED QILR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.623 176.600 0.039 0.000 1.382 2 E CA 0.000 56.428 56.400 0.048 0.000 0.976 2 E CB 0.000 29.740 29.700 0.067 0.000 0.812 3 P HA 0.204 nan 4.420 nan 0.000 0.276 3 P C -0.770 176.517 177.300 -0.022 0.000 1.230 3 P CA -0.194 62.916 63.100 0.016 0.000 0.776 3 P CB 0.573 32.282 31.700 0.015 0.000 0.888 4 D N 2.493 122.888 120.400 -0.009 0.000 2.468 4 D HA 0.083 4.723 4.640 0.000 0.000 0.218 4 D C 0.868 177.123 176.300 -0.075 0.000 1.155 4 D CA -0.098 53.876 54.000 -0.044 0.000 0.924 4 D CB 0.241 41.057 40.800 0.027 0.000 1.029 4 D HN 0.250 nan 8.370 nan 0.000 0.515 5 L N 2.740 123.767 121.223 -0.327 0.000 2.240 5 L HA -0.081 4.259 4.340 0.000 0.000 0.211 5 L C 1.708 178.395 176.870 -0.307 0.000 1.106 5 L CA 0.335 54.955 54.840 -0.366 0.000 0.793 5 L CB -0.301 41.405 42.059 -0.588 0.000 0.927 5 L HN 0.328 nan 8.230 nan 0.000 0.446 6 F N -0.051 119.742 119.950 -0.262 0.000 2.043 6 F HA -0.323 4.204 4.527 -0.000 0.000 0.297 6 F C 2.636 178.371 175.800 -0.108 0.000 1.121 6 F CA 1.645 59.508 58.000 -0.228 0.000 1.199 6 F CB -1.424 37.399 39.000 -0.295 0.000 0.968 6 F HN 0.000 nan 8.300 nan 0.000 0.478 7 Y N 0.740 121.063 120.300 0.039 0.000 2.102 7 Y HA -0.272 4.278 4.550 0.001 0.000 0.280 7 Y C 2.289 178.176 175.900 -0.021 0.000 1.178 7 Y CA 1.518 59.616 58.100 -0.004 0.000 1.146 7 Y CB -0.562 37.891 38.460 -0.012 0.000 0.968 7 Y HN -0.021 nan 8.280 nan 0.000 0.504 8 I N 0.045 120.487 120.570 -0.213 0.000 2.286 8 I HA -0.251 3.919 4.170 0.000 0.000 0.245 8 I C 2.260 178.234 176.117 -0.237 0.000 1.104 8 I CA 1.292 62.410 61.300 -0.304 0.000 1.397 8 I CB -1.229 36.688 38.000 -0.138 0.000 1.072 8 I HN 0.337 nan 8.210 nan 0.000 0.417 9 L N 0.206 121.342 121.223 -0.145 0.000 2.478 9 L HA 0.028 4.369 4.340 0.000 0.000 0.223 9 L C 2.043 178.860 176.870 -0.088 0.000 1.140 9 L CA 0.477 55.259 54.840 -0.097 0.000 0.842 9 L CB -0.680 41.353 42.059 -0.043 0.000 0.953 9 L HN 0.232 nan 8.230 nan 0.000 0.452 10 G N -0.141 108.593 108.800 -0.109 0.000 3.210 10 G HA2 -0.098 3.862 3.960 0.000 0.000 0.220 10 G HA3 -0.098 3.862 3.960 0.000 0.000 0.220 10 G C 0.290 175.125 174.900 -0.109 0.000 1.200 10 G CA -0.098 44.952 45.100 -0.084 0.000 0.834 10 G HN 0.253 nan 8.290 nan 0.000 0.524 11 N N -0.015 118.593 118.700 -0.153 0.000 2.258 11 N HA 0.175 4.916 4.740 0.000 0.000 0.299 11 N C 0.727 176.140 175.510 -0.162 0.000 1.047 11 N CA -0.623 52.333 53.050 -0.157 0.000 0.814 11 N CB 1.823 40.176 38.487 -0.222 0.000 1.413 11 N HN -0.083 nan 8.380 nan 0.000 0.478 12 K N 2.084 122.414 120.400 -0.117 0.000 2.097 12 K HA -0.032 4.288 4.320 0.000 0.000 0.205 12 K C 1.222 177.746 176.600 -0.127 0.000 1.050 12 K CA 1.246 57.478 56.287 -0.091 0.000 0.938 12 K CB 0.153 32.622 32.500 -0.051 0.000 0.718 12 K HN 0.425 nan 8.250 nan 0.000 0.442 13 V N 1.192 120.988 119.914 -0.197 0.000 2.427 13 V HA -0.167 3.953 4.120 0.000 0.000 0.248 13 V C 2.364 178.282 176.094 -0.293 0.000 1.051 13 V CA 1.523 63.687 62.300 -0.226 0.000 1.048 13 V CB -0.476 31.220 31.823 -0.213 0.000 0.666 13 V HN 0.319 nan 8.190 nan 0.000 0.456 14 R N -0.331 119.914 120.500 -0.424 0.000 2.096 14 R HA -0.101 4.239 4.340 0.000 0.000 0.235 14 R C 2.581 178.777 176.300 -0.172 0.000 1.127 14 R CA 1.322 57.229 56.100 -0.322 0.000 0.968 14 R CB -0.276 29.822 30.300 -0.337 0.000 0.861 14 R HN 0.462 nan 8.270 nan 0.000 0.440 15 R N 0.272 120.689 120.500 -0.138 0.000 2.070 15 R HA -0.163 4.177 4.340 0.000 0.000 0.233 15 R C 1.940 178.220 176.300 -0.034 0.000 1.137 15 R CA 1.847 57.906 56.100 -0.069 0.000 0.945 15 R CB -0.409 29.862 30.300 -0.049 0.000 0.845 15 R HN 0.164 nan 8.270 nan 0.000 0.430 16 D N 0.542 120.923 120.400 -0.031 0.000 2.104 16 D HA -0.153 4.487 4.640 0.000 0.000 0.194 16 D C 1.888 178.243 176.300 0.092 0.000 0.994 16 D CA 1.173 55.196 54.000 0.038 0.000 0.830 16 D CB -0.046 40.760 40.800 0.010 0.000 0.959 16 D HN 0.097 nan 8.370 nan 0.000 0.452 17 L N -0.233 120.976 121.223 -0.023 0.000 1.989 17 L HA -0.184 4.156 4.340 0.000 0.000 0.211 17 L C 2.722 179.592 176.870 -0.001 0.000 1.071 17 L CA 0.848 55.663 54.840 -0.042 0.000 0.749 17 L CB -0.505 41.487 42.059 -0.113 0.000 0.890 17 L HN 0.166 nan 8.230 nan 0.000 0.431 18 L N -0.334 120.876 121.223 -0.022 0.000 2.079 18 L HA -0.230 4.110 4.340 0.000 0.000 0.210 18 L C 2.840 179.725 176.870 0.026 0.000 1.081 18 L CA 1.645 56.484 54.840 -0.001 0.000 0.752 18 L CB -0.547 41.503 42.059 -0.016 0.000 0.896 18 L HN 0.412 nan 8.230 nan 0.000 0.433 19 S N -1.794 113.915 115.700 0.015 0.000 2.481 19 S HA -0.166 4.304 4.470 0.000 0.000 0.231 19 S C 1.649 176.179 174.600 -0.117 0.000 0.996 19 S CA 0.816 59.012 58.200 -0.008 0.000 0.942 19 S CB -0.314 62.873 63.200 -0.020 0.000 0.768 19 S HN 0.510 nan 8.310 nan 0.000 0.520 20 H N 0.701 119.681 119.070 -0.151 0.000 2.370 20 H HA 0.387 4.943 4.556 -0.001 0.000 0.304 20 H C 1.796 177.113 175.328 -0.018 0.000 1.055 20 H CA 1.166 57.024 56.048 -0.316 0.000 1.373 20 H CB -0.175 29.322 29.762 -0.443 0.000 1.423 20 H HN 0.239 nan 8.280 nan 0.000 0.533 21 L N -0.107 121.185 121.223 0.115 0.000 2.450 21 L HA -0.139 4.201 4.340 0.000 0.000 0.224 21 L C 1.847 178.781 176.870 0.105 0.000 1.149 21 L CA 1.018 55.928 54.840 0.115 0.000 0.816 21 L CB -0.108 42.001 42.059 0.082 0.000 0.932 21 L HN 0.287 nan 8.230 nan 0.000 0.449 22 T N -1.980 112.629 114.554 0.092 0.000 3.081 22 T HA 0.046 4.396 4.350 0.000 0.000 0.255 22 T C 0.386 175.062 174.700 -0.040 0.000 1.113 22 T CA 0.117 62.261 62.100 0.074 0.000 1.082 22 T CB 0.028 68.971 68.868 0.125 0.000 0.939 22 T HN 0.324 nan 8.240 nan 0.000 0.506 26 C N 0.026 119.121 119.300 -0.342 0.000 3.403 26 C HA 0.400 4.860 4.460 0.000 0.000 0.317 26 C C 0.349 174.945 174.990 -0.657 0.000 1.346 26 C CA -0.321 58.381 59.018 -0.526 0.000 1.743 26 C CB -0.732 26.618 27.740 -0.651 0.000 2.308 26 C HN 0.219 nan 8.230 nan 0.000 0.675 27 Y N -1.074 119.076 120.300 -0.251 0.000 2.485 27 Y HA 0.503 5.052 4.550 -0.001 0.000 0.345 27 Y C 0.573 176.309 175.900 -0.273 0.000 0.998 27 Y CA -0.931 57.081 58.100 -0.146 0.000 1.059 27 Y CB 0.948 39.460 38.460 0.087 0.000 1.234 27 Y HN -0.045 nan 8.280 nan 0.000 0.461 28 F N -0.407 119.663 119.950 0.200 0.000 2.714 28 F HA 0.129 4.656 4.527 0.001 0.000 0.294 28 F C 1.167 177.013 175.800 0.075 0.000 1.120 28 F CA 0.202 58.263 58.000 0.102 0.000 1.398 28 F CB 0.587 39.626 39.000 0.066 0.000 1.120 28 F HN 0.320 nan 8.300 nan 0.000 0.589 29 S N -0.479 115.356 115.700 0.225 0.000 2.638 29 S HA 0.512 4.982 4.470 0.000 0.000 0.302 29 S C 0.332 174.859 174.600 -0.122 0.000 1.096 29 S CA -0.621 57.603 58.200 0.041 0.000 0.953 29 S CB 1.271 64.463 63.200 -0.014 0.000 1.107 29 S HN 0.136 nan 8.310 nan 0.000 0.503 30 L N 1.911 123.015 121.223 -0.199 0.000 2.592 30 L HA 0.407 4.747 4.340 0.000 0.000 0.227 30 L C -0.494 175.975 176.870 -0.670 0.000 1.127 30 L CA 0.305 54.960 54.840 -0.308 0.000 0.884 30 L CB -0.159 41.828 42.059 -0.120 0.000 1.065 30 L HN 0.404 nan 8.230 nan 0.000 0.457 31 L N -1.985 118.818 121.223 -0.700 0.000 2.350 31 L HA 0.409 4.749 4.340 0.000 0.000 0.260 31 L C 0.171 176.764 176.870 -0.462 0.000 1.015 31 L CA -0.497 54.004 54.840 -0.565 0.000 0.821 31 L CB 2.187 44.105 42.059 -0.235 0.000 1.370 31 L HN -0.207 nan 8.230 nan 0.000 0.416 32 S N -0.300 115.296 115.700 -0.173 0.000 2.589 32 S HA 0.056 4.526 4.470 0.000 0.000 0.265 32 S C 1.096 175.675 174.600 -0.035 0.000 1.342 32 S CA 0.017 58.209 58.200 -0.015 0.000 1.005 32 S CB 1.297 64.524 63.200 0.045 0.000 0.909 32 S HN 0.829 nan 8.310 nan 0.000 0.555 33 S N 1.502 117.199 115.700 -0.006 0.000 2.388 33 S HA 0.014 4.484 4.470 0.000 0.000 0.223 33 S C 1.447 176.042 174.600 -0.008 0.000 1.034 33 S CA 0.323 58.519 58.200 -0.008 0.000 0.963 33 S CB -0.307 62.895 63.200 0.004 0.000 0.827 33 S HN 0.605 nan 8.310 nan 0.000 0.481 34 K N 0.987 121.386 120.400 -0.003 0.000 2.063 34 K HA 0.052 4.372 4.320 0.000 0.000 0.208 34 K C 0.220 176.817 176.600 -0.006 0.000 1.048 34 K CA 0.885 57.170 56.287 -0.003 0.000 0.928 34 K CB -0.459 32.041 32.500 0.000 0.000 0.713 34 K HN 0.233 nan 8.250 nan 0.000 0.442 35 V N 1.724 121.633 119.914 -0.009 0.000 2.521 35 V HA -0.006 4.114 4.120 0.000 0.000 0.286 35 V C 0.194 176.280 176.094 -0.012 0.000 1.034 35 V CA -0.054 62.239 62.300 -0.010 0.000 1.045 35 V CB 1.397 33.211 31.823 -0.014 0.000 0.974 35 V HN 0.088 nan 8.190 nan 0.000 0.480 36 S N 4.782 120.477 115.700 -0.007 0.000 2.423 36 S HA 0.608 5.078 4.470 0.000 0.000 0.317 36 S C -0.606 173.992 174.600 -0.002 0.000 1.065 36 S CA -0.540 57.657 58.200 -0.006 0.000 1.111 36 S CB 0.426 63.623 63.200 -0.005 0.000 0.968 36 S HN 0.514 nan 8.310 nan 0.000 0.474 37 V N 4.287 124.200 119.914 -0.002 0.000 2.680 37 V HA 0.583 4.703 4.120 0.000 0.000 0.309 37 V C 0.349 176.443 176.094 0.001 0.000 1.052 37 V CA -1.177 61.128 62.300 0.007 0.000 0.908 37 V CB 1.749 33.586 31.823 0.022 0.000 1.001 37 V HN 0.898 nan 8.190 nan 0.000 0.431 38 S N 1.858 117.556 115.700 -0.002 0.000 2.572 38 S HA 0.101 4.571 4.470 0.000 0.000 0.279 38 S C 1.410 176.004 174.600 -0.010 0.000 1.341 38 S CA 0.231 58.426 58.200 -0.009 0.000 1.043 38 S CB 1.193 64.383 63.200 -0.016 0.000 0.887 38 S HN 1.337 nan 8.310 nan 0.000 0.516 39 S N 1.098 116.793 115.700 -0.008 0.000 2.428 39 S HA -0.129 4.342 4.470 0.000 0.000 0.230 39 S C 1.775 176.369 174.600 -0.011 0.000 1.014 39 S CA 1.272 59.469 58.200 -0.004 0.000 0.957 39 S CB -1.186 62.015 63.200 0.002 0.000 0.784 39 S HN 0.890 nan 8.310 nan 0.000 0.499 40 T N 0.993 115.536 114.554 -0.019 0.000 2.867 40 T HA 0.159 4.509 4.350 0.000 0.000 0.268 40 T C 1.796 176.459 174.700 -0.062 0.000 1.057 40 T CA 1.379 63.461 62.100 -0.030 0.000 1.136 40 T CB -0.715 68.137 68.868 -0.027 0.000 0.874 40 T HN 0.603 nan 8.240 nan 0.000 0.466 41 A N 0.140 122.914 122.820 -0.077 0.000 1.975 41 A HA 0.193 4.513 4.320 0.000 0.000 0.215 41 A C 2.469 179.951 177.584 -0.170 0.000 1.170 41 A CA 0.945 52.884 52.037 -0.163 0.000 0.656 41 A CB -0.585 18.335 19.000 -0.134 0.000 0.821 41 A HN 0.413 nan 8.150 nan 0.000 0.449 42 V N 0.111 120.008 119.914 -0.028 0.000 2.295 42 V HA -0.262 3.858 4.120 0.000 0.000 0.246 42 V C 3.085 179.174 176.094 -0.008 0.000 1.049 42 V CA 1.933 64.254 62.300 0.034 0.000 1.024 42 V CB -1.189 30.643 31.823 0.014 0.000 0.648 42 V HN 0.590 nan 8.190 nan 0.000 0.447 43 A N 1.096 123.903 122.820 -0.022 0.000 1.917 43 A HA -0.298 4.022 4.320 0.000 0.000 0.219 43 A C 2.518 180.085 177.584 -0.028 0.000 1.182 43 A CA 2.993 55.024 52.037 -0.010 0.000 0.633 43 A CB -0.602 18.402 19.000 0.006 0.000 0.819 43 A HN 0.616 nan 8.150 nan 0.000 0.448 44 K N -1.575 118.777 120.400 -0.080 0.000 2.103 44 K HA -0.129 4.191 4.320 0.000 0.000 0.204 44 K C 1.888 178.440 176.600 -0.080 0.000 1.052 44 K CA 1.493 57.723 56.287 -0.096 0.000 0.945 44 K CB -1.293 31.123 32.500 -0.141 0.000 0.722 44 K HN 0.716 nan 8.250 nan 0.000 0.443 45 H N 1.037 120.072 119.070 -0.057 0.000 2.319 45 H HA 0.105 4.660 4.556 -0.000 0.000 0.299 45 H C 2.255 177.520 175.328 -0.106 0.000 1.092 45 H CA 2.014 58.011 56.048 -0.085 0.000 1.302 45 H CB -0.381 29.320 29.762 -0.101 0.000 1.373 45 H HN 0.231 nan 8.280 nan 0.000 0.497 46 L N 0.302 121.519 121.223 -0.009 0.000 2.027 46 L HA -0.151 4.189 4.340 0.000 0.000 0.206 46 L C 2.689 179.533 176.870 -0.044 0.000 1.074 46 L CA 1.028 55.780 54.840 -0.147 0.000 0.745 46 L CB -0.308 41.540 42.059 -0.351 0.000 0.898 46 L HN 0.053 nan 8.230 nan 0.000 0.433 47 K N 0.502 120.908 120.400 0.010 0.000 2.103 47 K HA -0.074 4.246 4.320 0.000 0.000 0.207 47 K C 1.159 177.783 176.600 0.040 0.000 1.048 47 K CA 0.968 57.279 56.287 0.039 0.000 0.930 47 K CB -0.371 32.148 32.500 0.031 0.000 0.716 47 K HN 0.195 nan 8.250 nan 0.000 0.444 51 R N 0.915 121.437 120.500 0.036 0.000 2.115 51 R HA -0.076 4.264 4.340 0.000 0.000 0.230 51 R C 1.614 177.935 176.300 0.035 0.000 1.111 51 R CA 1.438 57.557 56.100 0.032 0.000 0.976 51 R CB 0.017 30.340 30.300 0.038 0.000 0.870 51 R HN 0.055 nan 8.270 nan 0.000 0.445 52 E N -0.398 119.833 120.200 0.051 0.000 2.435 52 E HA -0.015 4.335 4.350 0.000 0.000 0.195 52 E C 0.667 177.287 176.600 0.034 0.000 1.029 52 E CA 0.743 57.176 56.400 0.055 0.000 0.865 52 E CB 0.196 29.951 29.700 0.092 0.000 0.833 52 E HN 0.442 nan 8.360 nan 0.000 0.510 53 G N -0.561 108.255 108.800 0.026 0.000 2.149 53 G HA2 -0.231 3.729 3.960 0.000 0.000 0.235 53 G HA3 -0.231 3.729 3.960 0.000 0.000 0.235 53 G C 0.755 175.666 174.900 0.019 0.000 1.018 53 G CA 0.405 45.516 45.100 0.018 0.000 0.728 53 G HN 0.224 nan 8.290 nan 0.000 0.508 54 V N -1.230 118.696 119.914 0.020 0.000 3.125 54 V HA 0.467 4.587 4.120 0.000 0.000 0.249 54 V C 0.995 177.103 176.094 0.024 0.000 1.113 54 V CA 1.241 63.552 62.300 0.018 0.000 1.106 54 V CB 0.419 32.246 31.823 0.005 0.000 0.768 54 V HN 0.316 nan 8.190 nan 0.000 0.468 55 L N -0.054 121.185 121.223 0.027 0.000 2.354 55 L HA 0.693 5.033 4.340 0.000 0.000 0.264 55 L C -0.711 176.177 176.870 0.029 0.000 1.008 55 L CA -0.178 54.691 54.840 0.049 0.000 0.819 55 L CB 2.131 44.224 42.059 0.058 0.000 1.339 55 L HN 0.165 nan 8.230 nan 0.000 0.420 56 Q N 0.892 120.693 119.800 0.001 0.000 2.347 56 Q HA 0.695 5.035 4.340 0.000 0.000 0.271 56 Q C -1.274 174.543 176.000 -0.305 0.000 1.064 56 Q CA -0.528 55.181 55.803 -0.155 0.000 0.800 56 Q CB 2.086 30.681 28.738 -0.237 0.000 1.304 56 Q HN 0.650 nan 8.270 nan 0.000 0.438 57 S N 2.486 117.936 115.700 -0.417 0.000 2.608 57 S HA 0.711 5.181 4.470 0.000 0.000 0.291 57 S C -0.976 173.110 174.600 -0.857 0.000 1.146 57 S CA -0.455 57.347 58.200 -0.664 0.000 1.043 57 S CB 0.715 63.591 63.200 -0.541 0.000 1.037 57 S HN 0.546 nan 8.310 nan 0.000 0.520 58 Y N 0.137 120.078 120.300 -0.599 0.000 2.485 58 Y HA 0.619 5.168 4.550 -0.000 0.000 0.345 58 Y C 0.594 176.311 175.900 -0.306 0.000 0.998 58 Y CA -0.766 57.033 58.100 -0.500 0.000 1.059 58 Y CB 2.070 39.981 38.460 -0.915 0.000 1.234 58 Y HN 0.773 nan 8.280 nan 0.000 0.461 70 K N 1.238 121.654 120.400 0.028 0.000 2.130 70 K HA 0.502 4.822 4.320 0.000 0.000 0.268 70 K C -0.908 175.688 176.600 -0.008 0.000 0.983 70 K CA -1.033 55.208 56.287 -0.077 0.000 0.893 70 K CB 0.846 33.229 32.500 -0.195 0.000 1.066 70 K HN 0.286 nan 8.250 nan 0.000 0.450 71 Y N 0.377 120.563 120.300 -0.191 0.000 2.576 71 Y HA 0.512 5.062 4.550 -0.000 0.000 0.346 71 Y C -1.649 174.142 175.900 -0.182 0.000 1.018 71 Y CA -1.206 56.842 58.100 -0.087 0.000 1.050 71 Y CB 0.866 39.352 38.460 0.043 0.000 1.280 71 Y HN 0.450 nan 8.280 nan 0.000 0.474 72 Y N 1.389 121.840 120.300 0.251 0.000 2.549 72 Y HA 0.691 5.241 4.550 0.000 0.000 0.339 72 Y C -0.566 175.454 175.900 0.200 0.000 1.053 72 Y CA -1.039 57.121 58.100 0.100 0.000 1.105 72 Y CB 2.395 40.901 38.460 0.075 0.000 1.258 72 Y HN 0.646 nan 8.280 nan 0.000 0.478 73 K N 1.398 121.961 120.400 0.272 0.000 2.535 73 K HA 0.522 4.842 4.320 0.000 0.000 0.251 73 K C -1.743 174.949 176.600 0.153 0.000 0.942 73 K CA -0.308 56.130 56.287 0.252 0.000 0.798 73 K CB 1.226 33.936 32.500 0.350 0.000 1.267 73 K HN 0.612 nan 8.250 nan 0.000 0.434 74 I N 3.498 124.149 120.570 0.134 0.000 2.452 74 I HA 0.047 4.217 4.170 0.000 0.000 0.287 74 I C 0.642 176.802 176.117 0.072 0.000 1.079 74 I CA 0.057 61.410 61.300 0.089 0.000 1.387 74 I CB 1.493 39.540 38.000 0.077 0.000 1.404 74 I HN 0.711 nan 8.210 nan 0.000 0.522 75 S N 6.411 122.141 115.700 0.051 0.000 2.496 75 S HA 0.153 4.623 4.470 0.000 0.000 0.224 75 S C 0.478 175.101 174.600 0.038 0.000 0.996 75 S CA 0.259 58.482 58.200 0.039 0.000 0.927 75 S CB -0.283 62.930 63.200 0.023 0.000 0.774 75 S HN 0.613 nan 8.310 nan 0.000 0.524 76 I N -2.222 118.372 120.570 0.040 0.000 2.785 76 I HA 0.879 5.049 4.170 0.000 0.000 0.302 76 I C -0.920 175.219 176.117 0.038 0.000 1.069 76 I CA -1.531 59.792 61.300 0.039 0.000 1.045 76 I CB 2.176 40.203 38.000 0.044 0.000 1.236 76 I HN -0.152 nan 8.210 nan 0.000 0.429 77 A N 4.136 126.974 122.820 0.030 0.000 2.483 77 A HA 0.758 5.078 4.320 0.000 0.000 0.308 77 A C -0.610 176.979 177.584 0.009 0.000 1.291 77 A CA -0.528 51.520 52.037 0.018 0.000 0.774 77 A CB 0.396 19.401 19.000 0.008 0.000 1.134 77 A HN 0.773 nan 8.150 nan 0.000 0.471 78 K N 0.667 121.082 120.400 0.024 0.000 2.502 78 K HA 0.673 4.993 4.320 0.000 0.000 0.257 78 K C -0.953 175.669 176.600 0.038 0.000 0.938 78 K CA -0.455 55.850 56.287 0.030 0.000 0.819 78 K CB 2.515 35.089 32.500 0.124 0.000 1.333 78 K HN 0.486 nan 8.250 nan 0.000 0.434 79 S N 1.078 116.749 115.700 -0.049 0.000 2.503 79 S HA 0.583 5.053 4.470 0.000 0.000 0.301 79 S C -1.557 173.070 174.600 0.045 0.000 1.087 79 S CA -0.596 57.588 58.200 -0.028 0.000 1.042 79 S CB 0.635 63.599 63.200 -0.392 0.000 1.043 79 S HN 0.392 nan 8.310 nan 0.000 0.489 80 Y N 0.484 120.898 120.300 0.189 0.000 2.512 80 Y HA 0.656 5.206 4.550 0.000 0.000 0.348 80 Y C -0.400 175.668 175.900 0.279 0.000 0.990 80 Y CA -0.695 57.535 58.100 0.216 0.000 1.033 80 Y CB 1.780 40.318 38.460 0.130 0.000 1.259 80 Y HN 0.377 nan 8.280 nan 0.000 0.461 81 V N 4.539 124.666 119.914 0.356 0.000 2.709 81 V HA 0.619 4.739 4.120 0.000 0.000 0.308 81 V C -1.281 174.858 176.094 0.074 0.000 1.062 81 V CA -0.843 61.516 62.300 0.097 0.000 0.901 81 V CB 1.850 33.683 31.823 0.017 0.000 1.003 81 V HN 0.607 nan 8.190 nan 0.000 0.425 82 F N 1.657 121.500 119.950 -0.179 0.000 2.686 82 F HA 0.880 5.406 4.527 -0.000 0.000 0.311 82 F C -0.801 174.809 175.800 -0.317 0.000 1.128 82 F CA -0.633 57.166 58.000 -0.335 0.000 0.946 82 F CB 2.033 41.089 39.000 0.094 0.000 1.336 82 F HN 0.293 nan 8.300 nan 0.000 0.457 83 T N 2.933 117.397 114.554 -0.149 0.000 2.916 83 T HA 0.641 4.991 4.350 0.000 0.000 0.298 83 T C -2.068 172.805 174.700 0.289 0.000 1.031 83 T CA -0.429 61.667 62.100 -0.007 0.000 0.993 83 T CB 1.714 70.576 68.868 -0.010 0.000 1.045 83 T HN 0.821 nan 8.240 nan 0.000 0.454 84 L N 4.056 125.439 121.223 0.267 0.000 2.446 84 L HA 0.772 5.112 4.340 0.000 0.000 0.268 84 L C -0.113 176.851 176.870 0.157 0.000 0.975 84 L CA 0.051 55.045 54.840 0.258 0.000 0.848 84 L CB 1.403 43.563 42.059 0.169 0.000 1.225 84 L HN 0.874 nan 8.230 nan 0.000 0.410 85 T N 1.221 115.876 114.554 0.169 0.000 2.864 85 T HA 0.669 5.019 4.350 0.000 0.000 0.289 85 T C -2.125 172.640 174.700 0.109 0.000 1.082 85 T CA -1.375 60.797 62.100 0.120 0.000 1.009 85 T CB 1.296 70.241 68.868 0.128 0.000 1.234 85 T HN 0.382 nan 8.240 nan 0.000 0.526 86 P HA 0.170 nan 4.420 nan 0.000 0.230 86 P C 0.135 177.486 177.300 0.085 0.000 1.158 86 P CA 0.770 63.911 63.100 0.068 0.000 0.769 86 P CB 0.161 31.890 31.700 0.049 0.000 0.807 90 W N 6.629 127.688 121.300 -0.402 0.000 3.146 90 W HA 0.708 5.369 4.660 0.001 0.000 0.319 90 W C -2.560 173.888 176.519 -0.118 0.000 1.258 90 W CA -1.421 55.630 57.345 -0.490 0.000 1.189 90 W CB 0.895 30.224 29.460 -0.218 0.000 1.412 90 W HN 0.785 nan 8.180 nan 0.000 0.567 91 Y N -0.310 119.930 120.300 -0.100 0.000 2.625 91 Y HA 0.820 5.370 4.550 0.000 0.000 0.338 91 Y C -1.261 174.778 175.900 0.232 0.000 1.123 91 Y CA -1.670 56.424 58.100 -0.010 0.000 1.046 91 Y CB 1.887 40.548 38.460 0.335 0.000 1.299 91 Y HN 0.410 nan 8.280 nan 0.000 0.464 92 K N 1.233 121.847 120.400 0.357 0.000 2.565 92 K HA 0.477 4.797 4.320 0.000 0.000 0.251 92 K C -1.020 175.503 176.600 -0.129 0.000 0.956 92 K CA -0.477 55.936 56.287 0.211 0.000 0.809 92 K CB 2.027 34.724 32.500 0.328 0.000 1.267 92 K HN 1.153 nan 8.250 nan 0.000 0.438 93 G N 3.370 111.901 108.800 -0.449 0.000 2.377 93 G HA2 0.602 4.562 3.960 0.000 0.000 0.299 93 G HA3 0.602 4.562 3.960 0.000 0.000 0.299 93 G C -0.747 173.879 174.900 -0.456 0.000 1.150 93 G CA -0.523 43.898 45.100 -1.131 0.000 0.847 93 G HN 0.395 nan 8.290 nan 0.000 0.501 94 L N 1.938 122.920 121.223 -0.401 0.000 2.381 94 L HA 0.336 4.676 4.340 0.000 0.000 0.274 94 L C -0.863 175.918 176.870 -0.149 0.000 0.988 94 L CA -1.033 53.692 54.840 -0.192 0.000 0.824 94 L CB 2.350 44.318 42.059 -0.152 0.000 1.263 94 L HN 0.372 nan 8.230 nan 0.000 0.410 95 D N 4.412 124.757 120.400 -0.091 0.000 2.312 95 D HA 0.394 5.034 4.640 0.000 0.000 0.252 95 D C -0.193 176.075 176.300 -0.054 0.000 1.150 95 D CA -0.072 53.895 54.000 -0.055 0.000 0.870 95 D CB 1.914 42.697 40.800 -0.028 0.000 1.153 95 D HN 0.262 nan 8.370 nan 0.000 0.457 96 L N 0.977 122.170 121.223 -0.050 0.000 2.379 96 L HA 0.582 4.922 4.340 0.000 0.000 0.269 96 L C 1.503 178.361 176.870 -0.020 0.000 1.084 96 L CA -0.228 54.582 54.840 -0.048 0.000 0.802 96 L CB 1.524 43.547 42.059 -0.060 0.000 1.175 96 L HN 0.679 nan 8.230 nan 0.000 0.448 97 G N 0.187 108.980 108.800 -0.011 0.000 4.142 97 G HA2 -0.146 3.814 3.960 0.000 0.000 0.131 97 G HA3 -0.146 3.814 3.960 0.000 0.000 0.131 97 G C -0.389 174.519 174.900 0.015 0.000 2.153 97 G CA -0.615 44.487 45.100 0.003 0.000 0.993 97 G HN 0.492 nan 8.290 nan 0.000 0.294 98 D N 2.628 123.037 120.400 0.016 0.000 2.455 98 D HA 0.428 5.068 4.640 0.000 0.000 0.265 98 D C 0.615 176.940 176.300 0.042 0.000 1.284 98 D CA 1.013 55.029 54.000 0.028 0.000 0.944 98 D CB 1.010 41.826 40.800 0.027 0.000 1.121 98 D HN 0.588 nan 8.370 nan 0.000 0.525 99 A N 4.342 127.197 122.820 0.057 0.000 3.095 99 A HA 0.139 4.459 4.320 0.000 0.000 0.301 99 A C 0.363 177.995 177.584 0.079 0.000 1.432 99 A CA -0.626 51.463 52.037 0.086 0.000 1.140 99 A CB -0.016 19.062 19.000 0.130 0.000 1.174 99 A HN 0.390 nan 8.150 nan 0.000 0.546 100 E N 2.054 122.298 120.200 0.074 0.000 1.858 100 E HA 0.183 4.533 4.350 0.000 0.000 0.267 100 E C -0.780 175.858 176.600 0.064 0.000 1.215 100 E CA -0.093 56.344 56.400 0.061 0.000 0.952 100 E CB 0.279 30.013 29.700 0.056 0.000 1.058 100 E HN 0.611 nan 8.360 nan 0.000 0.407 101 L N 5.034 126.279 121.223 0.037 0.000 2.418 101 L HA 0.232 4.572 4.340 0.000 0.000 0.274 101 L C 0.643 177.489 176.870 -0.038 0.000 1.135 101 L CA 0.327 55.172 54.840 0.008 0.000 0.870 101 L CB -0.183 41.863 42.059 -0.021 0.000 1.154 101 L HN 0.511 nan 8.230 nan 0.000 0.462 102 R N 1.130 121.588 120.500 -0.070 0.000 2.716 102 R HA 0.430 4.770 4.340 0.000 0.000 0.271 102 R C -1.696 174.452 176.300 -0.253 0.000 1.028 102 R CA -1.072 54.904 56.100 -0.207 0.000 0.883 102 R CB 1.237 31.333 30.300 -0.341 0.000 1.250 102 R HN 0.229 nan 8.270 nan 0.000 0.465 103 D N 1.207 121.458 120.400 -0.249 0.000 2.351 103 D HA 0.250 4.890 4.640 0.000 0.000 0.251 103 D C -0.801 175.306 176.300 -0.322 0.000 1.137 103 D CA 0.515 54.416 54.000 -0.165 0.000 0.879 103 D CB 0.701 41.444 40.800 -0.096 0.000 1.181 103 D HN 0.196 nan 8.370 nan 0.000 0.448 104 F N 1.020 120.962 119.950 -0.013 0.000 2.450 104 F HA 0.260 4.787 4.527 0.000 0.000 0.332 104 F C 0.730 176.525 175.800 -0.009 0.000 1.093 104 F CA -0.821 57.174 58.000 -0.008 0.000 1.003 104 F CB 1.637 40.637 39.000 -0.000 0.000 1.151 104 F HN 0.076 nan 8.300 nan 0.000 0.474 105 E N 3.043 123.339 120.200 0.159 0.000 2.235 105 E HA 0.389 4.739 4.350 0.000 0.000 0.252 105 E C -1.317 175.332 176.600 0.081 0.000 0.886 105 E CA -0.357 56.094 56.400 0.085 0.000 0.767 105 E CB 0.503 30.223 29.700 0.034 0.000 1.205 105 E HN 0.275 nan 8.360 nan 0.000 0.421 106 I N 3.035 123.644 120.570 0.065 0.000 2.322 106 I HA 0.234 4.404 4.170 0.000 0.000 0.292 106 I C -0.148 175.979 176.117 0.017 0.000 1.060 106 I CA -0.406 60.916 61.300 0.038 0.000 1.309 106 I CB 0.673 38.686 38.000 0.020 0.000 1.415 106 I HN 0.329 nan 8.210 nan 0.000 0.492 107 S N 7.769 123.475 115.700 0.010 0.000 2.434 107 S HA 0.500 4.970 4.470 0.000 0.000 0.318 107 S C 1.003 175.597 174.600 -0.010 0.000 1.062 107 S CA -0.503 57.698 58.200 0.001 0.000 1.116 107 S CB 1.024 64.225 63.200 0.002 0.000 0.977 107 S HN 0.506 nan 8.310 nan 0.000 0.480 108 L N 1.770 122.986 121.223 -0.012 0.000 2.902 108 L HA 0.068 4.408 4.340 0.000 0.000 0.254 108 L C 2.334 179.194 176.870 -0.016 0.000 1.115 108 L CA 0.110 54.938 54.840 -0.020 0.000 0.947 108 L CB -0.232 41.812 42.059 -0.025 0.000 1.369 108 L HN 0.669 nan 8.230 nan 0.000 0.538 109 S N 0.576 116.270 115.700 -0.011 0.000 2.383 109 S HA -0.115 4.355 4.470 0.000 0.000 0.229 109 S C 1.657 176.252 174.600 -0.007 0.000 1.030 109 S CA 1.266 59.461 58.200 -0.008 0.000 1.002 109 S CB -0.743 62.454 63.200 -0.005 0.000 0.829 109 S HN 0.383 nan 8.310 nan 0.000 0.467 110 G N 1.028 109.823 108.800 -0.007 0.000 3.440 110 G HA2 0.476 4.436 3.960 0.000 0.000 0.263 110 G HA3 0.476 4.436 3.960 0.000 0.000 0.263 110 G C -0.301 174.595 174.900 -0.007 0.000 1.236 110 G CA -0.389 44.708 45.100 -0.006 0.000 0.927 110 G HN 0.366 nan 8.290 nan 0.000 0.530 111 L N 0.482 121.699 121.223 -0.010 0.000 2.295 111 L HA 0.447 4.787 4.340 0.000 0.000 0.285 111 L C -0.601 176.265 176.870 -0.006 0.000 1.035 111 L CA -1.042 53.791 54.840 -0.012 0.000 0.806 111 L CB 1.773 43.818 42.059 -0.024 0.000 1.214 111 L HN -0.006 nan 8.230 nan 0.000 0.426 112 D N 0.494 120.894 120.400 -0.000 0.000 2.308 112 D HA 0.212 4.852 4.640 0.000 0.000 0.251 112 D C 0.906 177.211 176.300 0.008 0.000 1.127 112 D CA 0.304 54.307 54.000 0.005 0.000 0.876 112 D CB 1.174 41.980 40.800 0.009 0.000 1.176 112 D HN 0.699 nan 8.370 nan 0.000 0.446 113 T N -0.045 114.514 114.554 0.007 0.000 3.065 113 T HA 0.103 4.453 4.350 0.000 0.000 0.252 113 T C 0.414 175.122 174.700 0.014 0.000 1.099 113 T CA 0.043 62.149 62.100 0.010 0.000 1.063 113 T CB 0.049 68.921 68.868 0.007 0.000 0.948 113 T HN 0.456 nan 8.240 nan 0.000 0.506 114 E N 2.397 122.606 120.200 0.013 0.000 4.052 114 E HA 0.257 4.607 4.350 0.000 0.000 0.219 114 E C -2.720 173.889 176.600 0.015 0.000 1.166 114 E CA -1.769 54.640 56.400 0.014 0.000 1.338 114 E CB 0.809 30.516 29.700 0.010 0.000 1.212 114 E HN 0.426 nan 8.360 nan 0.000 0.432 115 P HA 0.034 nan 4.420 nan 0.000 0.272 115 P C 0.307 177.617 177.300 0.017 0.000 1.223 115 P CA 0.030 63.141 63.100 0.020 0.000 0.784 115 P CB 1.634 33.350 31.700 0.028 0.000 0.923 116 S N 0.047 115.755 115.700 0.013 0.000 2.506 116 S HA 0.038 4.508 4.470 0.000 0.000 0.230 116 S C 1.178 175.784 174.600 0.009 0.000 1.066 116 S CA 0.503 58.709 58.200 0.011 0.000 0.940 116 S CB -0.747 62.458 63.200 0.008 0.000 0.818 116 S HN 0.735 nan 8.310 nan 0.000 0.518 117 T N 0.186 114.746 114.554 0.009 0.000 2.880 117 T HA 0.556 4.906 4.350 0.000 0.000 0.279 117 T C 0.950 175.655 174.700 0.007 0.000 0.990 117 T CA -0.671 61.433 62.100 0.007 0.000 0.938 117 T CB 0.654 69.525 68.868 0.005 0.000 1.206 117 T HN 0.004 nan 8.240 nan 0.000 0.573 118 L N 0.362 121.587 121.223 0.003 0.000 2.131 118 L HA 0.189 4.529 4.340 0.000 0.000 0.206 118 L C 2.648 179.518 176.870 0.000 0.000 1.087 118 L CA 1.510 56.350 54.840 -0.001 0.000 0.767 118 L CB -1.008 41.047 42.059 -0.008 0.000 0.917 118 L HN 0.602 nan 8.230 nan 0.000 0.441 119 K N -0.201 120.199 120.400 0.001 0.000 2.211 119 K HA -0.022 4.298 4.320 0.000 0.000 0.203 119 K C 1.029 177.636 176.600 0.011 0.000 1.050 119 K CA 0.749 57.037 56.287 0.003 0.000 0.945 119 K CB -0.568 31.933 32.500 0.001 0.000 0.732 119 K HN 0.599 nan 8.250 nan 0.000 0.451 123 T N 1.140 115.725 114.554 0.052 0.000 2.720 123 T HA -0.169 4.181 4.350 0.000 0.000 0.268 123 T C 1.271 176.004 174.700 0.055 0.000 1.037 123 T CA 2.201 64.328 62.100 0.044 0.000 1.144 123 T CB -0.237 68.646 68.868 0.026 0.000 0.864 123 T HN 0.271 nan 8.240 nan 0.000 0.444 124 D N 0.043 120.482 120.400 0.065 0.000 2.144 124 D HA -0.015 4.625 4.640 0.000 0.000 0.200 124 D C 1.764 178.098 176.300 0.057 0.000 0.978 124 D CA 0.705 54.735 54.000 0.050 0.000 0.833 124 D CB -0.377 40.451 40.800 0.046 0.000 0.961 124 D HN 0.342 nan 8.370 nan 0.000 0.470 125 F N 0.969 120.905 119.950 -0.023 0.000 2.146 125 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 125 F C 2.240 178.012 175.800 -0.046 0.000 1.096 125 F CA 0.879 58.859 58.000 -0.034 0.000 1.275 125 F CB -0.010 38.969 39.000 -0.036 0.000 1.008 125 F HN -0.159 nan 8.300 nan 0.000 0.480 126 I N -0.328 120.351 120.570 0.182 0.000 2.252 126 I HA -0.311 3.859 4.170 0.000 0.000 0.245 126 I C 2.464 178.584 176.117 0.005 0.000 1.102 126 I CA 1.010 62.360 61.300 0.084 0.000 1.385 126 I CB -0.626 37.412 38.000 0.063 0.000 1.064 126 I HN -0.188 nan 8.210 nan 0.000 0.414 127 K N 0.384 120.784 120.400 -0.000 0.000 2.034 127 K HA -0.247 4.073 4.320 0.000 0.000 0.214 127 K C 2.241 178.803 176.600 -0.063 0.000 1.051 127 K CA 1.542 57.814 56.287 -0.024 0.000 0.931 127 K CB -1.171 31.318 32.500 -0.017 0.000 0.715 127 K HN 0.575 nan 8.250 nan 0.000 0.446 128 A N 1.164 123.914 122.820 -0.117 0.000 1.969 128 A HA -0.163 4.157 4.320 0.000 0.000 0.218 128 A C 2.040 179.506 177.584 -0.197 0.000 1.169 128 A CA 1.764 53.689 52.037 -0.187 0.000 0.635 128 A CB -0.602 18.208 19.000 -0.316 0.000 0.810 128 A HN 0.463 nan 8.150 nan 0.000 0.445 129 N N 0.269 118.857 118.700 -0.186 0.000 2.120 129 N HA -0.116 4.624 4.740 0.000 0.000 0.188 129 N C 1.570 177.019 175.510 -0.101 0.000 1.024 129 N CA 1.235 54.193 53.050 -0.154 0.000 0.852 129 N CB -0.206 38.231 38.487 -0.083 0.000 1.003 129 N HN 0.378 nan 8.380 nan 0.000 0.424 130 K N 1.040 121.401 120.400 -0.064 0.000 2.097 130 K HA -0.047 4.273 4.320 0.000 0.000 0.205 130 K C 1.559 178.143 176.600 -0.026 0.000 1.050 130 K CA 0.791 57.057 56.287 -0.035 0.000 0.938 130 K CB -0.088 32.401 32.500 -0.018 0.000 0.718 130 K HN 0.258 nan 8.250 nan 0.000 0.442 131 E N 1.048 121.225 120.200 -0.039 0.000 2.152 131 E HA -0.124 4.226 4.350 0.000 0.000 0.192 131 E C 2.035 178.615 176.600 -0.033 0.000 0.983 131 E CA 0.378 56.762 56.400 -0.025 0.000 0.818 131 E CB -0.391 29.289 29.700 -0.034 0.000 0.758 131 E HN 0.105 nan 8.360 nan 0.000 0.467 132 L N 1.764 122.950 121.223 -0.061 0.000 2.083 132 L HA -0.171 4.169 4.340 0.000 0.000 0.209 132 L C 1.838 178.691 176.870 -0.028 0.000 1.083 132 L CA 1.801 56.610 54.840 -0.052 0.000 0.752 132 L CB -0.331 41.666 42.059 -0.102 0.000 0.899 132 L HN 0.012 nan 8.230 nan 0.000 0.433 133 E N -0.665 119.515 120.200 -0.034 0.000 2.110 133 E HA -0.228 4.122 4.350 0.000 0.000 0.193 133 E C 2.081 178.681 176.600 0.001 0.000 0.988 133 E CA 1.377 57.770 56.400 -0.011 0.000 0.804 133 E CB -0.068 29.626 29.700 -0.009 0.000 0.745 133 E HN 0.519 nan 8.360 nan 0.000 0.458 134 K N 0.283 120.690 120.400 0.012 0.000 2.103 134 K HA -0.060 4.260 4.320 0.000 0.000 0.204 134 K C 2.159 178.646 176.600 -0.188 0.000 1.052 134 K CA 0.886 57.185 56.287 0.021 0.000 0.945 134 K CB 0.027 32.625 32.500 0.164 0.000 0.722 134 K HN -0.024 nan 8.250 nan 0.000 0.443 135 V N 2.165 122.012 119.914 -0.112 0.000 2.295 135 V HA -0.244 3.876 4.120 0.000 0.000 0.246 135 V C 2.252 178.291 176.094 -0.093 0.000 1.049 135 V CA 1.608 63.832 62.300 -0.126 0.000 1.024 135 V CB -0.456 31.330 31.823 -0.062 0.000 0.648 135 V HN 0.276 nan 8.190 nan 0.000 0.447 136 L N -0.202 121.011 121.223 -0.018 0.000 2.046 136 L HA -0.205 4.135 4.340 0.000 0.000 0.208 136 L C 2.673 179.548 176.870 0.007 0.000 1.077 136 L CA 1.928 56.810 54.840 0.071 0.000 0.747 136 L CB -0.522 41.598 42.059 0.101 0.000 0.896 136 L HN 0.384 nan 8.230 nan 0.000 0.432 137 E N 0.412 120.554 120.200 -0.098 0.000 2.072 137 E HA -0.186 4.164 4.350 0.000 0.000 0.191 137 E C 2.087 178.477 176.600 -0.350 0.000 0.985 137 E CA 1.460 57.777 56.400 -0.138 0.000 0.801 137 E CB -0.085 29.600 29.700 -0.025 0.000 0.750 137 E HN 0.363 nan 8.360 nan 0.000 0.452 138 A N 0.149 122.504 122.820 -0.775 0.000 1.902 138 A HA -0.150 4.170 4.320 0.000 0.000 0.217 138 A C 2.180 179.652 177.584 -0.186 0.000 1.181 138 A CA 1.484 53.036 52.037 -0.808 0.000 0.623 138 A CB -1.010 17.454 19.000 -0.892 0.000 0.818 138 A HN 0.453 nan 8.150 nan 0.000 0.443 139 F N 1.017 120.827 119.950 -0.233 0.000 2.046 139 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 139 F C 2.204 177.962 175.800 -0.071 0.000 1.123 139 F CA 2.154 60.085 58.000 -0.114 0.000 1.199 139 F CB -0.618 38.332 39.000 -0.083 0.000 0.972 139 F HN 0.290 nan 8.300 nan 0.000 0.474 140 K N -0.624 119.663 120.400 -0.189 0.000 2.059 140 K HA -0.224 4.096 4.320 0.000 0.000 0.212 140 K C 1.932 178.448 176.600 -0.141 0.000 1.050 140 K CA 2.319 58.469 56.287 -0.229 0.000 0.927 140 K CB -0.497 31.939 32.500 -0.107 0.000 0.714 140 K HN 0.345 nan 8.250 nan 0.000 0.447 141 T N 1.242 115.758 114.554 -0.063 0.000 2.737 141 T HA -0.123 4.227 4.350 0.000 0.000 0.265 141 T C 1.793 176.513 174.700 0.033 0.000 1.038 141 T CA 1.269 63.380 62.100 0.019 0.000 1.144 141 T CB -0.209 68.723 68.868 0.107 0.000 0.866 141 T HN 0.219 nan 8.240 nan 0.000 0.434 142 I N 1.445 122.023 120.570 0.014 0.000 2.264 142 I HA -0.129 4.041 4.170 0.000 0.000 0.248 142 I C 2.203 178.356 176.117 0.060 0.000 1.111 142 I CA 1.505 62.839 61.300 0.057 0.000 1.382 142 I CB -0.231 37.814 38.000 0.074 0.000 1.060 142 I HN 0.085 nan 8.210 nan 0.000 0.418 143 E N -0.072 120.080 120.200 -0.081 0.000 2.158 143 E HA -0.083 4.267 4.350 0.000 0.000 0.191 143 E C 2.350 178.917 176.600 -0.056 0.000 0.982 143 E CA 1.095 57.423 56.400 -0.121 0.000 0.823 143 E CB -0.296 29.193 29.700 -0.352 0.000 0.766 143 E HN 0.454 nan 8.360 nan 0.000 0.468 144 S N 0.868 116.546 115.700 -0.037 0.000 2.348 144 S HA -0.185 4.285 4.470 0.000 0.000 0.221 144 S C 1.873 176.505 174.600 0.053 0.000 1.033 144 S CA 1.244 59.446 58.200 0.003 0.000 1.010 144 S CB -0.563 62.647 63.200 0.016 0.000 0.891 144 S HN 0.357 nan 8.310 nan 0.000 0.442 145 Y N 2.493 122.780 120.300 -0.022 0.000 2.128 145 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 145 Y C 2.416 178.312 175.900 -0.006 0.000 1.154 145 Y CA 1.681 59.778 58.100 -0.005 0.000 1.149 145 Y CB -0.200 38.265 38.460 0.008 0.000 0.976 145 Y HN 0.073 nan 8.280 nan 0.000 0.505 146 R N -0.892 119.661 120.500 0.088 0.000 2.081 146 R HA -0.153 4.187 4.340 0.000 0.000 0.235 146 R C 2.728 178.987 176.300 -0.068 0.000 1.131 146 R CA 1.330 57.430 56.100 -0.001 0.000 0.960 146 R CB -0.595 29.737 30.300 0.053 0.000 0.856 146 R HN 0.251 nan 8.270 nan 0.000 0.436 147 S N 0.076 115.748 115.700 -0.047 0.000 2.356 147 S HA -0.126 4.344 4.470 0.000 0.000 0.223 147 S C 1.956 176.523 174.600 -0.056 0.000 1.032 147 S CA 1.582 59.759 58.200 -0.037 0.000 1.005 147 S CB -0.089 63.097 63.200 -0.023 0.000 0.867 147 S HN 0.257 nan 8.310 nan 0.000 0.449 148 S N 1.093 116.741 115.700 -0.087 0.000 2.353 148 S HA -0.049 4.421 4.470 0.000 0.000 0.222 148 S C 0.935 175.453 174.600 -0.137 0.000 1.035 148 S CA 0.846 58.984 58.200 -0.104 0.000 1.025 148 S CB -0.532 62.594 63.200 -0.124 0.000 0.902 148 S HN 0.470 nan 8.310 nan 0.000 0.440 152 K N 1.624 122.011 120.400 -0.022 0.000 2.026 152 K HA -0.044 4.276 4.320 0.000 0.000 0.208 152 K C 2.021 178.624 176.600 0.005 0.000 1.048 152 K CA 1.733 58.010 56.287 -0.017 0.000 0.929 152 K CB -0.141 32.337 32.500 -0.036 0.000 0.713 152 K HN 0.254 nan 8.250 nan 0.000 0.439 153 I N 1.524 122.102 120.570 0.014 0.000 2.394 153 I HA -0.228 3.942 4.170 0.000 0.000 0.251 153 I C 1.486 177.649 176.117 0.076 0.000 1.136 153 I CA 1.701 63.032 61.300 0.052 0.000 1.425 153 I CB -0.291 37.742 38.000 0.054 0.000 1.079 153 I HN 0.124 nan 8.210 nan 0.000 0.425 154 K N 0.811 121.237 120.400 0.043 0.000 2.009 154 K HA -0.261 4.059 4.320 0.000 0.000 0.210 154 K C 2.064 178.685 176.600 0.036 0.000 1.049 154 K CA 2.106 58.408 56.287 0.025 0.000 0.929 154 K CB -0.243 32.254 32.500 -0.006 0.000 0.714 154 K HN 0.410 nan 8.250 nan 0.000 0.440 155 E N 0.512 120.723 120.200 0.018 0.000 2.038 155 E HA -0.219 4.131 4.350 0.000 0.000 0.195 155 E C 1.902 178.512 176.600 0.017 0.000 1.000 155 E CA 1.421 57.825 56.400 0.008 0.000 0.803 155 E CB -0.082 29.617 29.700 -0.002 0.000 0.750 155 E HN 0.347 nan 8.360 nan 0.000 0.448 156 A N -0.366 122.471 122.820 0.029 0.000 1.972 156 A HA -0.194 4.126 4.320 0.000 0.000 0.219 156 A C 2.012 179.602 177.584 0.010 0.000 1.169 156 A CA 1.381 53.428 52.037 0.017 0.000 0.635 156 A CB -0.808 18.207 19.000 0.025 0.000 0.810 156 A HN 0.537 nan 8.150 nan 0.000 0.446 157 Y N -0.746 119.520 120.300 -0.056 0.000 2.314 157 Y HA -0.074 4.476 4.550 0.000 0.000 0.293 157 Y C 2.062 177.901 175.900 -0.102 0.000 1.129 157 Y CA 1.331 59.381 58.100 -0.084 0.000 1.201 157 Y CB 0.005 38.419 38.460 -0.077 0.000 0.999 157 Y HN 0.320 nan 8.280 nan 0.000 0.541 158 L N 0.646 121.912 121.223 0.071 0.000 2.027 158 L HA -0.178 4.162 4.340 0.000 0.000 0.206 158 L C 2.079 178.918 176.870 -0.052 0.000 1.074 158 L CA 1.915 56.758 54.840 0.005 0.000 0.745 158 L CB -0.773 41.281 42.059 -0.008 0.000 0.898 158 L HN -0.004 nan 8.230 nan 0.000 0.433 159 K N -0.342 120.024 120.400 -0.056 0.000 2.031 159 K HA -0.105 4.215 4.320 0.000 0.000 0.205 159 K C 1.915 178.455 176.600 -0.100 0.000 1.049 159 K CA 1.722 57.969 56.287 -0.065 0.000 0.939 159 K CB -0.046 32.425 32.500 -0.047 0.000 0.717 159 K HN 0.503 nan 8.250 nan 0.000 0.438 160 E N 0.017 120.132 120.200 -0.142 0.000 2.371 160 E HA -0.032 4.318 4.350 0.000 0.000 0.194 160 E C 1.732 178.164 176.600 -0.280 0.000 1.012 160 E CA 0.662 56.959 56.400 -0.173 0.000 0.860 160 E CB 0.320 29.926 29.700 -0.157 0.000 0.811 160 E HN 0.323 nan 8.360 nan 0.000 0.502 161 I N -3.277 117.061 120.570 -0.387 0.000 4.676 161 I HA 0.224 4.394 4.170 0.000 0.000 0.306 161 I C 1.236 177.170 176.117 -0.305 0.000 1.178 161 I CA 0.928 61.918 61.300 -0.516 0.000 1.335 161 I CB 1.020 38.380 38.000 -1.067 0.000 1.541 161 I HN 0.148 nan 8.210 nan 0.000 0.469 162 G N 1.863 110.544 108.800 -0.197 0.000 2.225 162 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 162 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 162 G C 0.179 175.074 174.900 -0.008 0.000 0.988 162 G CA 0.560 45.617 45.100 -0.071 0.000 0.625 162 G HN 0.525 nan 8.290 nan 0.000 0.527 166 Q N 0.816 120.591 119.800 -0.042 0.000 2.124 166 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 166 Q C 2.173 177.975 176.000 -0.330 0.000 0.977 166 Q CA 1.432 57.197 55.803 -0.063 0.000 0.850 166 Q CB -0.173 28.643 28.738 0.131 0.000 0.901 166 Q HN 0.302 nan 8.270 nan 0.000 0.429 167 L N 0.607 121.529 121.223 -0.502 0.000 2.046 167 L HA -0.117 4.223 4.340 0.000 0.000 0.208 167 L C 2.141 178.786 176.870 -0.374 0.000 1.077 167 L CA 2.101 56.533 54.840 -0.680 0.000 0.747 167 L CB -0.898 40.851 42.059 -0.516 0.000 0.896 167 L HN 0.112 nan 8.230 nan 0.000 0.432 168 A N -0.043 122.566 122.820 -0.352 0.000 1.883 168 A HA -0.225 4.095 4.320 0.000 0.000 0.217 168 A C 2.274 179.806 177.584 -0.087 0.000 1.186 168 A CA 2.259 54.086 52.037 -0.350 0.000 0.624 168 A CB -0.971 17.634 19.000 -0.658 0.000 0.822 168 A HN 0.521 nan 8.150 nan 0.000 0.444 169 I N -0.900 119.622 120.570 -0.080 0.000 2.118 169 I HA -0.298 3.872 4.170 0.000 0.000 0.241 169 I C 2.481 178.625 176.117 0.046 0.000 1.070 169 I CA 1.725 63.030 61.300 0.008 0.000 1.327 169 I CB -0.421 37.575 38.000 -0.006 0.000 1.034 169 I HN 0.430 nan 8.210 nan 0.000 0.405 170 L N 0.236 121.431 121.223 -0.046 0.000 2.042 170 L HA -0.297 4.043 4.340 0.000 0.000 0.210 170 L C 2.704 179.577 176.870 0.005 0.000 1.076 170 L CA 2.000 56.815 54.840 -0.041 0.000 0.749 170 L CB -0.925 41.039 42.059 -0.158 0.000 0.893 170 L HN 0.316 nan 8.230 nan 0.000 0.432 171 H N -1.806 117.210 119.070 -0.089 0.000 2.319 171 H HA -0.281 4.274 4.556 -0.000 0.000 0.299 171 H C 2.127 177.467 175.328 0.018 0.000 1.092 171 H CA 2.539 58.559 56.048 -0.047 0.000 1.302 171 H CB -0.239 29.483 29.762 -0.066 0.000 1.373 171 H HN 0.548 nan 8.280 nan 0.000 0.497 172 Y N 1.054 121.380 120.300 0.043 0.000 2.163 172 Y HA -0.161 4.391 4.550 0.002 0.000 0.288 172 Y C 2.717 178.597 175.900 -0.033 0.000 1.136 172 Y CA 1.428 59.539 58.100 0.018 0.000 1.147 172 Y CB -0.383 38.112 38.460 0.059 0.000 0.987 172 Y HN 0.100 nan 8.280 nan 0.000 0.509 173 L N -0.591 120.698 121.223 0.111 0.000 2.141 173 L HA -0.212 4.128 4.340 0.000 0.000 0.209 173 L C 2.236 179.074 176.870 -0.053 0.000 1.094 173 L CA 0.849 55.713 54.840 0.041 0.000 0.763 173 L CB -0.512 41.596 42.059 0.082 0.000 0.908 173 L HN 0.290 nan 8.230 nan 0.000 0.437 174 L N -0.640 120.533 121.223 -0.082 0.000 2.141 174 L HA -0.178 4.162 4.340 0.000 0.000 0.209 174 L C 2.284 179.063 176.870 -0.152 0.000 1.094 174 L CA 1.040 55.818 54.840 -0.103 0.000 0.763 174 L CB -0.278 41.718 42.059 -0.105 0.000 0.908 174 L HN 0.296 nan 8.230 nan 0.000 0.437 175 L N -1.008 120.069 121.223 -0.243 0.000 2.249 175 L HA -0.008 4.332 4.340 0.000 0.000 0.207 175 L C 1.258 177.980 176.870 -0.246 0.000 1.090 175 L CA 0.893 55.583 54.840 -0.250 0.000 0.802 175 L CB -0.152 41.716 42.059 -0.319 0.000 0.947 175 L HN 0.292 nan 8.230 nan 0.000 0.453 176 N N -1.136 117.367 118.700 -0.329 0.000 2.181 176 N HA 0.165 4.905 4.740 0.000 0.000 0.207 176 N C 1.244 176.663 175.510 -0.153 0.000 1.182 176 N CA 0.668 53.530 53.050 -0.312 0.000 0.893 176 N CB 1.337 39.447 38.487 -0.628 0.000 1.032 176 N HN 0.212 nan 8.380 nan 0.000 0.513 177 G N 1.477 110.216 108.800 -0.102 0.000 2.507 177 G HA2 -0.370 3.590 3.960 0.000 0.000 0.240 177 G HA3 -0.370 3.590 3.960 0.000 0.000 0.240 177 G C 0.235 175.141 174.900 0.010 0.000 1.119 177 G CA 0.896 45.976 45.100 -0.034 0.000 0.664 177 G HN 0.571 nan 8.290 nan 0.000 0.516 178 R N -0.950 119.571 120.500 0.036 0.000 2.710 178 R HA 0.826 5.166 4.340 0.000 0.000 0.270 178 R C -0.932 175.476 176.300 0.180 0.000 1.021 178 R CA -0.287 55.864 56.100 0.086 0.000 0.889 178 R CB 1.416 31.751 30.300 0.057 0.000 1.243 178 R HN 1.614 nan 8.270 nan 0.000 0.464 179 A N 1.050 123.968 122.820 0.164 0.000 2.513 179 A HA 0.508 4.828 4.320 0.000 0.000 0.296 179 A C -0.512 177.113 177.584 0.069 0.000 1.052 179 A CA -0.623 51.512 52.037 0.163 0.000 0.714 179 A CB 1.633 20.730 19.000 0.162 0.000 1.279 179 A HN 0.882 nan 8.150 nan 0.000 0.397 180 T N -0.044 114.536 114.554 0.043 0.000 2.860 180 T HA 0.400 4.750 4.350 0.000 0.000 0.299 180 T C 1.427 176.127 174.700 0.001 0.000 1.045 180 T CA 0.071 62.184 62.100 0.022 0.000 1.071 180 T CB 0.744 69.623 68.868 0.018 0.000 0.985 180 T HN 0.853 nan 8.240 nan 0.000 0.537 181 V N 1.106 121.023 119.914 0.005 0.000 2.282 181 V HA -0.189 3.931 4.120 0.000 0.000 0.249 181 V C 2.839 178.927 176.094 -0.010 0.000 1.057 181 V CA 2.274 64.574 62.300 -0.001 0.000 1.032 181 V CB -1.034 30.793 31.823 0.007 0.000 0.645 181 V HN 1.020 nan 8.190 nan 0.000 0.447 182 E N -0.167 120.029 120.200 -0.007 0.000 2.051 182 E HA -0.257 4.093 4.350 0.000 0.000 0.192 182 E C 2.301 178.888 176.600 -0.021 0.000 0.991 182 E CA 1.617 58.012 56.400 -0.008 0.000 0.799 182 E CB -0.076 29.623 29.700 -0.002 0.000 0.748 182 E HN 0.710 nan 8.360 nan 0.000 0.449 183 E N 0.331 120.512 120.200 -0.032 0.000 2.085 183 E HA -0.203 4.147 4.350 0.000 0.000 0.194 183 E C 2.252 178.775 176.600 -0.129 0.000 0.994 183 E CA 0.946 57.306 56.400 -0.066 0.000 0.801 183 E CB -0.050 29.613 29.700 -0.062 0.000 0.743 183 E HN 0.276 nan 8.360 nan 0.000 0.453 184 L N 0.752 121.897 121.223 -0.130 0.000 2.056 184 L HA -0.190 4.150 4.340 0.000 0.000 0.207 184 L C 2.789 179.627 176.870 -0.053 0.000 1.078 184 L CA 1.315 56.071 54.840 -0.140 0.000 0.749 184 L CB -0.531 41.471 42.059 -0.095 0.000 0.901 184 L HN 0.216 nan 8.230 nan 0.000 0.433 185 S N -0.346 115.340 115.700 -0.025 0.000 2.356 185 S HA -0.283 4.187 4.470 0.000 0.000 0.223 185 S C 1.763 176.371 174.600 0.013 0.000 1.032 185 S CA 1.719 59.921 58.200 0.004 0.000 1.005 185 S CB -0.444 62.758 63.200 0.003 0.000 0.867 185 S HN 0.489 nan 8.310 nan 0.000 0.449 186 D N 1.129 121.528 120.400 -0.001 0.000 2.116 186 D HA -0.178 4.462 4.640 0.000 0.000 0.193 186 D C 2.207 178.526 176.300 0.032 0.000 0.998 186 D CA 1.464 55.469 54.000 0.008 0.000 0.836 186 D CB -0.335 40.463 40.800 -0.003 0.000 0.951 186 D HN 0.345 nan 8.370 nan 0.000 0.449 187 R N -0.196 120.311 120.500 0.013 0.000 2.096 187 R HA 0.079 4.419 4.340 0.000 0.000 0.235 187 R C 1.938 178.358 176.300 0.201 0.000 1.127 187 R CA 1.122 57.252 56.100 0.051 0.000 0.968 187 R CB -0.480 29.756 30.300 -0.105 0.000 0.861 187 R HN 0.337 nan 8.270 nan 0.000 0.440 188 L N 0.115 121.440 121.223 0.171 0.000 2.607 188 L HA 0.203 4.543 4.340 0.000 0.000 0.228 188 L C -0.378 176.611 176.870 0.199 0.000 1.123 188 L CA -0.024 54.967 54.840 0.252 0.000 0.890 188 L CB -0.329 41.836 42.059 0.176 0.000 1.103 188 L HN 0.221 nan 8.230 nan 0.000 0.468 189 N N 0.597 119.371 118.700 0.123 0.000 2.714 189 N HA -0.205 4.536 4.740 0.000 0.000 0.253 189 N C -0.811 174.730 175.510 0.052 0.000 1.024 189 N CA 0.482 53.576 53.050 0.072 0.000 0.726 189 N CB -1.064 37.465 38.487 0.070 0.000 0.908 189 N HN 0.130 nan 8.380 nan 0.000 0.542 190 L N -0.662 120.588 121.223 0.045 0.000 2.415 190 L HA 0.478 4.818 4.340 0.000 0.000 0.256 190 L C -0.276 176.604 176.870 0.016 0.000 1.010 190 L CA -0.727 54.129 54.840 0.027 0.000 0.826 190 L CB 1.677 43.763 42.059 0.045 0.000 1.405 190 L HN 0.012 nan 8.230 nan 0.000 0.410 191 K N 1.293 121.697 120.400 0.007 0.000 2.202 191 K HA 0.190 4.510 4.320 0.000 0.000 0.264 191 K C 0.610 177.215 176.600 0.008 0.000 1.010 191 K CA -0.246 56.044 56.287 0.004 0.000 0.940 191 K CB 0.734 33.234 32.500 -0.000 0.000 0.983 191 K HN 0.561 nan 8.250 nan 0.000 0.475 192 E N 1.134 121.337 120.200 0.006 0.000 2.085 192 E HA -0.226 4.124 4.350 0.000 0.000 0.194 192 E C 2.067 178.672 176.600 0.009 0.000 0.994 192 E CA 1.103 57.507 56.400 0.007 0.000 0.801 192 E CB 0.018 29.721 29.700 0.005 0.000 0.743 192 E HN 0.278 nan 8.360 nan 0.000 0.453 193 R N 0.934 121.439 120.500 0.008 0.000 2.096 193 R HA -0.173 4.167 4.340 0.000 0.000 0.240 193 R C 2.208 178.516 176.300 0.013 0.000 1.139 193 R CA 1.746 57.851 56.100 0.009 0.000 0.952 193 R CB -0.914 29.390 30.300 0.006 0.000 0.854 193 R HN 0.496 nan 8.270 nan 0.000 0.436 194 E N -0.092 120.114 120.200 0.011 0.000 2.107 194 E HA -0.064 4.286 4.350 0.000 0.000 0.191 194 E C 2.154 178.768 176.600 0.024 0.000 0.982 194 E CA 1.255 57.664 56.400 0.015 0.000 0.809 194 E CB -0.208 29.497 29.700 0.008 0.000 0.756 194 E HN 0.202 nan 8.360 nan 0.000 0.459 195 V N 1.365 121.292 119.914 0.022 0.000 2.343 195 V HA -0.253 3.867 4.120 0.000 0.000 0.247 195 V C 2.250 178.360 176.094 0.027 0.000 1.051 195 V CA 1.764 64.079 62.300 0.025 0.000 1.036 195 V CB -0.416 31.417 31.823 0.016 0.000 0.654 195 V HN 0.169 nan 8.190 nan 0.000 0.451 196 R N -0.311 120.203 120.500 0.023 0.000 2.115 196 R HA -0.187 4.153 4.340 0.000 0.000 0.230 196 R C 2.329 178.648 176.300 0.032 0.000 1.111 196 R CA 1.520 57.635 56.100 0.026 0.000 0.976 196 R CB -0.221 30.091 30.300 0.020 0.000 0.870 196 R HN 0.528 nan 8.270 nan 0.000 0.445 197 E N 1.069 121.288 120.200 0.032 0.000 2.031 197 E HA -0.172 4.178 4.350 0.000 0.000 0.193 197 E C 1.548 178.180 176.600 0.053 0.000 0.994 197 E CA 1.496 57.919 56.400 0.038 0.000 0.800 197 E CB 0.128 29.848 29.700 0.033 0.000 0.752 197 E HN -0.033 nan 8.360 nan 0.000 0.447 198 K N 0.360 120.792 120.400 0.054 0.000 2.032 198 K HA -0.138 4.182 4.320 0.000 0.000 0.209 198 K C 2.374 179.024 176.600 0.084 0.000 1.048 198 K CA 1.494 57.822 56.287 0.070 0.000 0.927 198 K CB -0.702 31.833 32.500 0.059 0.000 0.712 198 K HN 0.314 nan 8.250 nan 0.000 0.441 199 I N 0.874 121.484 120.570 0.067 0.000 2.151 199 I HA -0.309 3.861 4.170 0.000 0.000 0.243 199 I C 2.687 178.853 176.117 0.081 0.000 1.080 199 I CA 1.336 62.678 61.300 0.071 0.000 1.339 199 I CB -0.370 37.661 38.000 0.052 0.000 1.039 199 I HN 0.139 nan 8.210 nan 0.000 0.409 200 S N -0.086 115.654 115.700 0.067 0.000 2.382 200 S HA -0.121 4.349 4.470 0.000 0.000 0.228 200 S C 1.004 175.651 174.600 0.079 0.000 1.027 200 S CA 0.865 59.101 58.200 0.059 0.000 0.991 200 S CB -0.233 62.992 63.200 0.042 0.000 0.823 200 S HN 0.355 nan 8.310 nan 0.000 0.469 204 R N -0.911 119.519 120.500 -0.117 0.000 2.280 204 R HA 0.332 4.672 4.340 0.000 0.000 0.195 204 R C 1.055 177.017 176.300 -0.563 0.000 0.935 204 R CA 1.257 57.119 56.100 -0.398 0.000 1.033 204 R CB -0.923 29.009 30.300 -0.613 0.000 0.964 204 R HN 0.645 nan 8.270 nan 0.000 0.489 205 F N -1.523 118.443 119.950 0.026 0.000 2.740 205 F HA 0.448 4.975 4.527 -0.001 0.000 0.304 205 F C 0.437 176.268 175.800 0.051 0.000 1.098 205 F CA -0.241 57.767 58.000 0.014 0.000 1.258 205 F CB 1.008 39.992 39.000 -0.027 0.000 1.061 205 F HN -0.211 nan 8.300 nan 0.000 0.598 206 V N 1.531 121.583 119.914 0.230 0.000 2.612 206 V HA 0.336 4.456 4.120 0.000 0.000 0.301 206 V C -2.587 173.571 176.094 0.107 0.000 1.059 206 V CA -1.961 60.444 62.300 0.176 0.000 0.886 206 V CB 1.955 33.908 31.823 0.217 0.000 1.007 206 V HN -0.191 nan 8.190 nan 0.000 0.426 207 P HA 0.186 nan 4.420 nan 0.000 0.268 207 P C -0.377 176.953 177.300 0.051 0.000 1.282 207 P CA 0.320 63.449 63.100 0.048 0.000 0.880 207 P CB 0.455 32.178 31.700 0.037 0.000 0.971 208 V N 1.507 121.451 119.914 0.049 0.000 3.103 208 V HA 0.861 4.981 4.120 0.000 0.000 0.318 208 V C -0.278 175.837 176.094 0.035 0.000 1.114 208 V CA -1.100 61.228 62.300 0.047 0.000 1.020 208 V CB 2.280 34.137 31.823 0.057 0.000 1.085 208 V HN 0.496 nan 8.190 nan 0.000 0.446 209 K N 1.121 121.540 120.400 0.033 0.000 2.499 209 K HA 0.798 5.118 4.320 0.000 0.000 0.277 209 K C -1.696 174.921 176.600 0.028 0.000 1.025 209 K CA -0.970 55.333 56.287 0.027 0.000 0.900 209 K CB 2.356 34.868 32.500 0.021 0.000 1.494 209 K HN 0.638 nan 8.250 nan 0.000 0.442 210 I N 1.882 122.466 120.570 0.024 0.000 2.466 210 I HA 0.351 4.521 4.170 0.000 0.000 0.289 210 I C -0.644 175.485 176.117 0.020 0.000 1.026 210 I CA -1.213 60.101 61.300 0.024 0.000 1.078 210 I CB 2.084 40.098 38.000 0.023 0.000 1.249 210 I HN 0.625 nan 8.210 nan 0.000 0.429 211 I N 2.794 123.376 120.570 0.020 0.000 2.392 211 I HA 0.486 4.656 4.170 0.000 0.000 0.295 211 I C 0.511 176.638 176.117 0.016 0.000 0.985 211 I CA -0.748 60.563 61.300 0.017 0.000 1.221 211 I CB 0.989 38.999 38.000 0.017 0.000 1.366 211 I HN 0.875 nan 8.210 nan 0.000 0.467 212 N N 3.268 121.976 118.700 0.013 0.000 2.707 212 N HA -0.277 4.463 4.740 0.000 0.000 0.253 212 N C 0.366 175.884 175.510 0.012 0.000 0.998 212 N CA 1.150 54.208 53.050 0.012 0.000 0.751 212 N CB -1.087 37.407 38.487 0.011 0.000 0.920 212 N HN 1.052 nan 8.380 nan 0.000 0.539 213 D N -1.828 118.580 120.400 0.013 0.000 3.031 213 D HA -0.211 4.429 4.640 0.000 0.000 0.180 213 D C 0.781 177.089 176.300 0.015 0.000 1.571 213 D CA 2.092 56.100 54.000 0.013 0.000 2.057 213 D CB -1.204 39.602 40.800 0.011 0.000 1.356 213 D HN 0.451 nan 8.370 nan 0.000 0.442 214 N N -0.020 118.689 118.700 0.015 0.000 2.325 214 N HA 0.066 4.806 4.740 0.000 0.000 0.182 214 N C -0.207 175.315 175.510 0.020 0.000 1.088 214 N CA 0.724 53.784 53.050 0.016 0.000 0.879 214 N CB 0.662 39.157 38.487 0.014 0.000 0.983 214 N HN 0.236 nan 8.380 nan 0.000 0.471 215 T N 1.074 115.642 114.554 0.023 0.000 2.770 215 T HA 0.439 4.789 4.350 0.000 0.000 0.283 215 T C -0.036 174.685 174.700 0.034 0.000 0.988 215 T CA -0.513 61.605 62.100 0.030 0.000 0.957 215 T CB 2.233 71.118 68.868 0.030 0.000 0.930 215 T HN -0.297 nan 8.240 nan 0.000 0.443 216 V N 4.120 124.060 119.914 0.043 0.000 2.439 216 V HA 0.605 4.725 4.120 0.000 0.000 0.282 216 V C -0.037 176.091 176.094 0.056 0.000 1.039 216 V CA -0.570 61.759 62.300 0.048 0.000 0.913 216 V CB 1.491 33.344 31.823 0.051 0.000 0.983 216 V HN 0.655 nan 8.190 nan 0.000 0.460 217 V N 5.490 125.433 119.914 0.048 0.000 2.808 217 V HA 0.394 4.514 4.120 0.000 0.000 0.308 217 V C -0.286 175.833 176.094 0.042 0.000 1.099 217 V CA -0.607 61.719 62.300 0.044 0.000 0.920 217 V CB 2.297 34.141 31.823 0.034 0.000 1.014 217 V HN 0.698 nan 8.190 nan 0.000 0.425 218 L N 3.160 124.408 121.223 0.041 0.000 2.455 218 L HA 0.231 4.571 4.340 0.000 0.000 0.272 218 L C 0.229 177.119 176.870 0.033 0.000 1.174 218 L CA 0.053 54.917 54.840 0.040 0.000 0.869 218 L CB 0.458 42.539 42.059 0.037 0.000 1.130 218 L HN 0.710 nan 8.230 nan 0.000 0.474 219 D N 2.562 122.983 120.400 0.034 0.000 2.453 219 D HA 0.063 4.703 4.640 0.000 0.000 0.223 219 D C 0.999 177.314 176.300 0.026 0.000 1.183 219 D CA -0.085 53.931 54.000 0.027 0.000 0.933 219 D CB 0.642 41.458 40.800 0.026 0.000 1.038 219 D HN 0.462 nan 8.370 nan 0.000 0.513 220 E N 1.640 121.854 120.200 0.023 0.000 2.153 220 E HA -0.173 4.177 4.350 0.000 0.000 0.194 220 E C 0.974 177.586 176.600 0.019 0.000 0.988 220 E CA 0.768 57.181 56.400 0.022 0.000 0.811 220 E CB 0.199 29.910 29.700 0.019 0.000 0.746 220 E HN 0.520 nan 8.360 nan 0.000 0.466 221 D N 0.621 121.032 120.400 0.017 0.000 2.116 221 D HA -0.210 4.430 4.640 0.000 0.000 0.193 221 D C 1.996 178.305 176.300 0.015 0.000 0.998 221 D CA 1.331 55.340 54.000 0.014 0.000 0.836 221 D CB -0.175 40.632 40.800 0.012 0.000 0.951 221 D HN 0.061 nan 8.370 nan 0.000 0.449 222 Q N 0.164 119.974 119.800 0.016 0.000 2.049 222 Q HA 0.032 4.372 4.340 0.000 0.000 0.198 222 Q C 2.183 178.195 176.000 0.020 0.000 0.971 222 Q CA 0.863 56.676 55.803 0.016 0.000 0.833 222 Q CB -0.303 28.444 28.738 0.016 0.000 0.896 222 Q HN 0.317 nan 8.270 nan 0.000 0.434 223 I N -0.066 120.520 120.570 0.025 0.000 2.264 223 I HA -0.269 3.901 4.170 0.000 0.000 0.248 223 I C 1.757 177.890 176.117 0.028 0.000 1.111 223 I CA 1.030 62.348 61.300 0.030 0.000 1.382 223 I CB -0.164 37.857 38.000 0.036 0.000 1.060 223 I HN 0.213 nan 8.210 nan 0.000 0.418 224 L N -0.182 121.055 121.223 0.024 0.000 2.416 224 L HA 0.088 4.428 4.340 0.000 0.000 0.216 224 L C 0.556 177.437 176.870 0.018 0.000 1.098 224 L CA 0.214 55.067 54.840 0.022 0.000 0.840 224 L CB -0.069 42.002 42.059 0.020 0.000 0.981 224 L HN 0.317 nan 8.230 nan 0.000 0.462 225 R N 0.000 120.510 120.500 0.016 0.000 2.786 225 R HA 0.000 4.340 4.340 0.000 0.000 0.208 225 R CA 0.000 56.108 56.100 0.013 0.000 0.921 225 R CB 0.000 30.306 30.300 0.011 0.000 0.687 225 R HN 0.000 nan 8.270 nan 0.000 0.535