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 2ntf_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAX LTTSPGETVT LTcRSSVTTR NYANWVQEKP DHFFTGLIGD DATA SEQUENCE TNNRAPGVPA RFSGSLIGHK AALTITGAQT EDESVYFcAL WYSNHWVFGG DATA SEQUENCE GTKLTLGQPK SSPSVTLFPP SSEELETNKA TLVcTITDFY PGVVTVDWKV DATA SEQUENCE DGTPVTQGME TTQPSKQSXN NKYMASSYLT LTAGAWERHS SYScQVTHEG DATA SEQUENCE XXHTVEKSLS R 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.920 176.000 -0.134 0.000 1.003 1 Q CA 0.000 55.755 55.803 -0.079 0.000 1.022 1 Q CB 0.000 28.679 28.738 -0.098 0.000 1.108 2 A N -0.410 122.298 122.820 -0.187 0.000 2.264 2 A HA 0.792 5.112 4.320 -0.000 0.000 0.304 2 A C -0.509 177.040 177.584 -0.059 0.000 1.100 2 A CA -0.382 51.506 52.037 -0.248 0.000 0.839 2 A CB 1.132 19.779 19.000 -0.587 0.000 1.121 2 A HN 0.151 nan 8.150 nan 0.000 0.496 3 V N 2.162 122.066 119.914 -0.018 0.000 2.326 3 V HA 0.257 4.376 4.120 -0.000 0.000 0.281 3 V C -0.305 175.834 176.094 0.076 0.000 1.015 3 V CA -0.412 61.912 62.300 0.039 0.000 0.823 3 V CB 1.168 33.010 31.823 0.032 0.000 1.009 3 V HN 0.621 nan 8.190 nan 0.000 0.436 4 V N 4.839 124.819 119.914 0.111 0.000 2.498 4 V HA 0.390 4.509 4.120 -0.000 0.000 0.279 4 V C 0.509 176.672 176.094 0.115 0.000 1.048 4 V CA 0.155 62.528 62.300 0.123 0.000 0.967 4 V CB 1.690 33.592 31.823 0.132 0.000 0.988 4 V HN 0.916 nan 8.190 nan 0.000 0.473 5 T N 6.078 120.695 114.554 0.105 0.000 2.812 5 T HA 0.539 4.889 4.350 -0.000 0.000 0.282 5 T C -0.570 174.198 174.700 0.112 0.000 0.990 5 T CA -0.583 61.580 62.100 0.104 0.000 0.960 5 T CB 1.354 70.276 68.868 0.090 0.000 0.948 5 T HN 0.695 nan 8.240 nan 0.000 0.438 6 Q N 1.525 121.398 119.800 0.121 0.000 2.387 6 Q HA 0.423 4.763 4.340 -0.000 0.000 0.273 6 Q C -0.750 175.315 176.000 0.108 0.000 1.089 6 Q CA -1.159 54.725 55.803 0.135 0.000 0.824 6 Q CB 2.005 30.841 28.738 0.163 0.000 1.367 6 Q HN 0.537 nan 8.270 nan 0.000 0.443 7 E N 0.683 120.945 120.200 0.103 0.000 2.529 7 E HA -0.109 4.241 4.350 -0.000 0.000 0.259 7 E C 0.505 177.141 176.600 0.060 0.000 0.966 7 E CA 0.287 56.729 56.400 0.070 0.000 0.937 7 E CB 0.613 30.349 29.700 0.059 0.000 0.923 7 E HN 0.558 nan 8.360 nan 0.000 0.468 8 S N 2.332 118.056 115.700 0.040 0.000 2.345 8 S HA -0.020 4.450 4.470 -0.000 0.000 0.220 8 S C 0.632 175.241 174.600 0.015 0.000 1.031 8 S CA 1.060 59.278 58.200 0.031 0.000 0.996 8 S CB 0.139 63.351 63.200 0.020 0.000 0.882 8 S HN 0.594 nan 8.310 nan 0.000 0.445 12 T N -1.657 112.879 114.554 -0.029 0.000 2.863 12 T HA 0.752 5.102 4.350 -0.000 0.000 0.285 12 T C -0.508 174.184 174.700 -0.014 0.000 1.009 12 T CA -0.632 61.454 62.100 -0.023 0.000 0.989 12 T CB 2.403 71.253 68.868 -0.030 0.000 1.004 12 T HN 0.527 nan 8.240 nan 0.000 0.455 13 T N 0.712 115.264 114.554 -0.004 0.000 2.773 13 T HA 0.820 5.170 4.350 -0.000 0.000 0.278 13 T C -1.000 173.707 174.700 0.012 0.000 1.011 13 T CA -0.554 61.541 62.100 -0.008 0.000 1.014 13 T CB 1.307 70.159 68.868 -0.028 0.000 1.293 13 T HN 1.015 nan 8.240 nan 0.000 0.554 14 S N 1.189 116.893 115.700 0.006 0.000 2.595 14 S HA 0.721 5.190 4.470 -0.000 0.000 0.281 14 S C -3.095 171.506 174.600 0.002 0.000 1.117 14 S CA -1.513 56.697 58.200 0.018 0.000 0.873 14 S CB 1.359 64.574 63.200 0.024 0.000 1.108 14 S HN 0.520 nan 8.310 nan 0.000 0.477 15 P HA 0.360 nan 4.420 nan 0.000 0.269 15 P C 1.134 178.424 177.300 -0.017 0.000 1.209 15 P CA 1.136 64.233 63.100 -0.005 0.000 0.776 15 P CB 0.253 31.955 31.700 0.004 0.000 0.876 16 G N 1.246 110.027 108.800 -0.031 0.000 2.336 16 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.233 16 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.233 16 G C 0.149 175.022 174.900 -0.046 0.000 1.053 16 G CA -0.185 44.893 45.100 -0.036 0.000 0.625 16 G HN 0.559 nan 8.290 nan 0.000 0.511 17 E N 1.064 121.238 120.200 -0.044 0.000 2.392 17 E HA 0.489 4.839 4.350 -0.000 0.000 0.256 17 E C 0.299 176.854 176.600 -0.076 0.000 1.145 17 E CA 0.376 56.745 56.400 -0.050 0.000 0.929 17 E CB 0.455 30.132 29.700 -0.039 0.000 0.998 17 E HN 0.222 nan 8.360 nan 0.000 0.442 18 T N 0.546 115.054 114.554 -0.078 0.000 2.918 18 T HA 0.468 4.818 4.350 -0.000 0.000 0.283 18 T C -0.437 174.201 174.700 -0.103 0.000 1.001 18 T CA -0.767 61.272 62.100 -0.102 0.000 1.041 18 T CB 0.997 69.811 68.868 -0.089 0.000 1.028 18 T HN 0.356 nan 8.240 nan 0.000 0.511 19 V N -0.915 118.918 119.914 -0.135 0.000 2.969 19 V HA 0.763 4.883 4.120 -0.000 0.000 0.304 19 V C -0.803 175.194 176.094 -0.162 0.000 1.192 19 V CA -0.933 61.289 62.300 -0.129 0.000 0.962 19 V CB 1.938 33.687 31.823 -0.125 0.000 1.045 19 V HN 0.824 nan 8.190 nan 0.000 0.428 20 T N 5.053 119.528 114.554 -0.132 0.000 2.792 20 T HA 0.773 5.122 4.350 -0.000 0.000 0.280 20 T C -0.694 173.930 174.700 -0.127 0.000 0.990 20 T CA -0.289 61.722 62.100 -0.149 0.000 0.960 20 T CB 1.283 70.090 68.868 -0.102 0.000 0.939 20 T HN 0.625 nan 8.240 nan 0.000 0.439 21 L N 3.831 124.940 121.223 -0.189 0.000 2.272 21 L HA 0.498 4.838 4.340 -0.000 0.000 0.289 21 L C 1.216 178.135 176.870 0.082 0.000 1.032 21 L CA -0.461 54.337 54.840 -0.070 0.000 0.810 21 L CB 1.096 43.085 42.059 -0.116 0.000 1.205 21 L HN 0.811 nan 8.230 nan 0.000 0.422 22 T N -0.865 113.793 114.554 0.174 0.000 2.849 22 T HA 0.657 5.007 4.350 -0.000 0.000 0.276 22 T C -0.175 174.739 174.700 0.357 0.000 0.971 22 T CA -0.692 61.561 62.100 0.255 0.000 0.949 22 T CB 1.694 70.642 68.868 0.134 0.000 1.093 22 T HN 0.838 nan 8.240 nan 0.000 0.545 23 c N 2.207 120.959 118.600 0.252 0.000 3.097 23 c HA 0.626 5.196 4.570 -0.000 0.000 0.422 23 c C -0.982 173.172 174.090 0.106 0.000 0.999 23 c CA -0.719 55.698 56.329 0.146 0.000 1.235 23 c CB -0.250 42.257 42.510 -0.006 0.000 1.615 23 c HN 1.392 nan 8.230 nan 0.000 0.553 24 R N 3.672 124.237 120.500 0.108 0.000 2.854 24 R HA 0.858 5.198 4.340 -0.000 0.000 0.271 24 R C -0.725 175.647 176.300 0.120 0.000 0.994 24 R CA -0.395 55.780 56.100 0.125 0.000 0.945 24 R CB 1.816 32.215 30.300 0.165 0.000 1.194 24 R HN 0.642 nan 8.270 nan 0.000 0.476 25 S N -0.001 115.779 115.700 0.133 0.000 2.525 25 S HA 0.093 4.562 4.470 -0.000 0.000 0.290 25 S C 0.787 175.447 174.600 0.100 0.000 1.152 25 S CA -0.541 57.746 58.200 0.145 0.000 1.072 25 S CB 1.160 64.484 63.200 0.208 0.000 1.027 25 S HN 0.698 nan 8.310 nan 0.000 0.500 26 S N 2.718 118.458 115.700 0.067 0.000 2.889 26 S HA 0.156 4.626 4.470 -0.000 0.000 0.235 26 S C 0.088 174.694 174.600 0.009 0.000 0.978 26 S CA -0.304 57.911 58.200 0.024 0.000 1.010 26 S CB -0.941 62.256 63.200 -0.004 0.000 0.799 26 S HN 0.488 nan 8.310 nan 0.000 0.534 27 V N 1.241 121.207 119.914 0.087 0.000 2.808 27 V HA 0.588 4.708 4.120 -0.000 0.000 0.308 27 V C 0.104 176.191 176.094 -0.011 0.000 1.099 27 V CA -0.534 61.779 62.300 0.022 0.000 0.920 27 V CB 2.068 33.898 31.823 0.012 0.000 1.014 27 V HN 0.547 nan 8.190 nan 0.000 0.425 28 T N -1.228 113.286 114.554 -0.068 0.000 2.925 28 T HA 0.319 4.669 4.350 -0.000 0.000 0.285 28 T C 1.371 175.985 174.700 -0.144 0.000 1.021 28 T CA 0.275 62.322 62.100 -0.090 0.000 1.042 28 T CB 1.552 70.356 68.868 -0.107 0.000 1.037 28 T HN 0.944 nan 8.240 nan 0.000 0.481 29 T N 0.390 114.866 114.554 -0.130 0.000 2.760 29 T HA -0.207 4.142 4.350 -0.000 0.000 0.269 29 T C 1.524 175.984 174.700 -0.400 0.000 1.047 29 T CA 1.060 63.058 62.100 -0.170 0.000 1.139 29 T CB -0.502 68.295 68.868 -0.117 0.000 0.855 29 T HN 0.737 nan 8.240 nan 0.000 0.471 30 R N 1.026 121.256 120.500 -0.449 0.000 2.335 30 R HA 0.255 4.595 4.340 -0.000 0.000 0.223 30 R C 1.302 177.170 176.300 -0.721 0.000 0.940 30 R CA 0.265 55.886 56.100 -0.798 0.000 1.086 30 R CB -0.246 29.807 30.300 -0.412 0.000 1.073 30 R HN 0.600 nan 8.270 nan 0.000 0.504 31 N N -0.232 118.179 118.700 -0.481 0.000 2.422 31 N HA -0.036 4.704 4.740 -0.000 0.000 0.181 31 N C -0.741 174.689 175.510 -0.133 0.000 1.080 31 N CA -0.025 52.805 53.050 -0.367 0.000 0.893 31 N CB 0.182 38.424 38.487 -0.409 0.000 0.973 31 N HN 0.060 nan 8.380 nan 0.000 0.456 32 Y N -0.530 119.752 120.300 -0.031 0.000 3.168 32 Y HA -0.272 4.277 4.550 -0.001 0.000 0.207 32 Y C 0.422 176.422 175.900 0.166 0.000 1.280 32 Y CA -0.402 57.735 58.100 0.062 0.000 1.235 32 Y CB -2.618 35.877 38.460 0.057 0.000 1.370 32 Y HN 0.067 nan 8.280 nan 0.000 0.537 33 A N 1.106 124.035 122.820 0.182 0.000 2.558 33 A HA 0.031 4.351 4.320 -0.000 0.000 0.262 33 A C 0.800 178.473 177.584 0.149 0.000 1.049 33 A CA 0.432 52.536 52.037 0.112 0.000 0.804 33 A CB -0.109 18.928 19.000 0.062 0.000 0.957 33 A HN 0.616 nan 8.150 nan 0.000 0.520 34 N N 0.881 119.628 118.700 0.078 0.000 2.458 34 N HA 0.564 5.304 4.740 -0.000 0.000 0.271 34 N C -1.066 174.404 175.510 -0.067 0.000 1.210 34 N CA 0.044 53.122 53.050 0.047 0.000 0.978 34 N CB 0.858 39.284 38.487 -0.101 0.000 1.206 34 N HN 0.721 nan 8.380 nan 0.000 0.536 35 W N -0.192 121.182 121.300 0.123 0.000 3.127 35 W HA 0.519 5.179 4.660 -0.000 0.000 0.330 35 W C -1.164 175.469 176.519 0.190 0.000 1.187 35 W CA -0.526 56.931 57.345 0.187 0.000 1.198 35 W CB 1.204 30.771 29.460 0.179 0.000 1.408 35 W HN -0.029 nan 8.180 nan 0.000 0.529 36 V N 1.896 122.131 119.914 0.535 0.000 2.733 36 V HA 0.341 4.461 4.120 -0.000 0.000 0.306 36 V C -0.627 175.738 176.094 0.452 0.000 1.084 36 V CA -1.135 61.414 62.300 0.415 0.000 0.905 36 V CB 1.648 33.697 31.823 0.376 0.000 1.010 36 V HN 0.548 nan 8.190 nan 0.000 0.424 37 Q N 2.958 122.926 119.800 0.281 0.000 2.241 37 Q HA 0.478 4.818 4.340 -0.000 0.000 0.254 37 Q C -0.558 175.470 176.000 0.047 0.000 0.917 37 Q CA -0.377 55.442 55.803 0.028 0.000 0.919 37 Q CB 1.628 30.308 28.738 -0.097 0.000 1.237 37 Q HN 0.830 nan 8.270 nan 0.000 0.434 38 E N 4.104 124.253 120.200 -0.086 0.000 2.145 38 E HA 0.262 4.611 4.350 -0.000 0.000 0.270 38 E C -1.121 175.295 176.600 -0.306 0.000 0.906 38 E CA -0.484 55.749 56.400 -0.278 0.000 0.761 38 E CB 1.011 30.631 29.700 -0.134 0.000 1.116 38 E HN 0.430 nan 8.360 nan 0.000 0.408 39 K N 4.082 124.314 120.400 -0.280 0.000 2.139 39 K HA 0.431 4.751 4.320 -0.000 0.000 0.243 39 K C -2.439 174.059 176.600 -0.170 0.000 0.983 39 K CA -2.154 54.039 56.287 -0.156 0.000 0.890 39 K CB 1.294 33.770 32.500 -0.041 0.000 1.090 39 K HN 0.396 nan 8.250 nan 0.000 0.445 40 P HA -0.132 nan 4.420 nan 0.000 0.268 40 P C -0.793 176.393 177.300 -0.189 0.000 1.189 40 P CA 0.753 63.768 63.100 -0.142 0.000 0.771 40 P CB 0.237 31.913 31.700 -0.041 0.000 0.822 41 D N 0.426 120.576 120.400 -0.416 0.000 2.870 41 D HA -0.183 4.457 4.640 -0.000 0.000 0.228 41 D C -0.352 175.402 176.300 -0.911 0.000 1.147 41 D CA 0.953 54.628 54.000 -0.543 0.000 0.757 41 D CB -2.032 38.702 40.800 -0.110 0.000 1.091 41 D HN 0.665 nan 8.370 nan 0.000 0.429 42 H N -2.563 116.160 119.070 -0.579 0.000 2.750 42 H HA -0.237 4.318 4.556 -0.000 0.000 0.327 42 H C -0.408 174.328 175.328 -0.988 0.000 1.199 42 H CA 0.946 56.577 56.048 -0.696 0.000 1.149 42 H CB -2.424 27.125 29.762 -0.355 0.000 1.543 42 H HN 0.182 nan 8.280 nan 0.000 0.427 43 F N 0.989 120.718 119.950 -0.369 0.000 2.382 43 F HA 0.392 4.919 4.527 -0.000 0.000 0.361 43 F C 0.404 175.997 175.800 -0.345 0.000 1.109 43 F CA -0.784 57.084 58.000 -0.221 0.000 1.031 43 F CB 0.576 39.505 39.000 -0.119 0.000 1.234 43 F HN -0.070 nan 8.300 nan 0.000 0.445 44 F N 1.046 121.091 119.950 0.157 0.000 2.379 44 F HA 0.598 5.125 4.527 -0.000 0.000 0.332 44 F C 0.631 176.484 175.800 0.089 0.000 1.096 44 F CA -0.682 57.373 58.000 0.091 0.000 1.105 44 F CB 1.798 40.820 39.000 0.038 0.000 1.189 44 F HN 0.345 nan 8.300 nan 0.000 0.515 45 T N -0.157 114.532 114.554 0.225 0.000 2.921 45 T HA 0.650 4.999 4.350 -0.000 0.000 0.297 45 T C -0.110 174.665 174.700 0.124 0.000 1.013 45 T CA -0.900 61.279 62.100 0.132 0.000 0.990 45 T CB 1.197 70.096 68.868 0.050 0.000 1.023 45 T HN 0.896 nan 8.240 nan 0.000 0.447 46 G N 1.782 110.639 108.800 0.095 0.000 2.559 46 G HA2 0.461 4.421 3.960 -0.000 0.000 0.235 46 G HA3 0.461 4.421 3.960 -0.000 0.000 0.235 46 G C 0.375 175.310 174.900 0.058 0.000 1.266 46 G CA -0.520 44.631 45.100 0.085 0.000 0.847 46 G HN 0.844 nan 8.290 nan 0.000 0.583 47 L N 0.715 121.995 121.223 0.094 0.000 2.678 47 L HA 0.421 4.761 4.340 -0.000 0.000 0.211 47 L C 0.495 177.415 176.870 0.083 0.000 1.043 47 L CA 0.253 55.110 54.840 0.028 0.000 0.881 47 L CB 0.240 42.293 42.059 -0.009 0.000 1.361 47 L HN 0.349 nan 8.230 nan 0.000 0.484 48 I N -0.604 120.078 120.570 0.187 0.000 2.730 48 I HA 0.590 4.760 4.170 -0.000 0.000 0.298 48 I C -0.363 175.873 176.117 0.199 0.000 1.089 48 I CA -0.620 60.807 61.300 0.212 0.000 1.041 48 I CB 2.273 40.460 38.000 0.311 0.000 1.235 48 I HN -0.048 nan 8.210 nan 0.000 0.423 49 G N 1.208 110.099 108.800 0.152 0.000 2.730 49 G HA2 0.379 4.339 3.960 -0.000 0.000 0.289 49 G HA3 0.379 4.339 3.960 -0.000 0.000 0.289 49 G C -0.759 174.236 174.900 0.158 0.000 1.341 49 G CA -0.432 44.743 45.100 0.125 0.000 0.932 49 G HN 0.656 nan 8.290 nan 0.000 0.481 50 D N -0.405 120.105 120.400 0.182 0.000 2.903 50 D HA -0.194 4.446 4.640 -0.000 0.000 0.210 50 D C 1.405 177.827 176.300 0.202 0.000 1.263 50 D CA 1.909 56.055 54.000 0.244 0.000 0.661 50 D CB -0.951 39.962 40.800 0.187 0.000 0.936 50 D HN 0.881 nan 8.370 nan 0.000 0.392 51 T N -0.869 113.814 114.554 0.215 0.000 12.892 51 T HA -0.383 3.967 4.350 -0.000 0.000 0.418 51 T C 0.879 175.697 174.700 0.197 0.000 1.450 51 T CA 1.919 64.135 62.100 0.193 0.000 2.382 51 T CB -1.383 67.561 68.868 0.127 0.000 2.816 51 T HN 0.593 nan 8.240 nan 0.000 0.702 52 N N 1.514 120.301 118.700 0.146 0.000 2.194 52 N HA 0.130 4.869 4.740 -0.000 0.000 0.231 52 N C -0.566 175.003 175.510 0.098 0.000 1.247 52 N CA -0.247 52.873 53.050 0.116 0.000 0.884 52 N CB -0.064 38.472 38.487 0.082 0.000 1.146 52 N HN 0.597 nan 8.380 nan 0.000 0.516 53 N N 1.397 120.160 118.700 0.105 0.000 2.442 53 N HA 0.070 4.810 4.740 -0.000 0.000 0.265 53 N C -0.770 174.787 175.510 0.078 0.000 1.138 53 N CA -0.081 53.017 53.050 0.080 0.000 0.956 53 N CB 1.276 39.806 38.487 0.072 0.000 1.067 53 N HN 0.249 nan 8.380 nan 0.000 0.474 54 R N 2.012 122.549 120.500 0.063 0.000 2.349 54 R HA 0.396 4.736 4.340 -0.000 0.000 0.299 54 R C -0.421 175.905 176.300 0.043 0.000 1.027 54 R CA -0.544 55.591 56.100 0.059 0.000 0.958 54 R CB 0.836 31.172 30.300 0.060 0.000 1.047 54 R HN 0.533 nan 8.270 nan 0.000 0.468 55 A N 5.841 128.682 122.820 0.035 0.000 2.388 55 A HA 0.356 4.676 4.320 -0.000 0.000 0.257 55 A C -2.132 175.462 177.584 0.016 0.000 1.095 55 A CA -1.534 50.516 52.037 0.022 0.000 0.791 55 A CB -0.001 19.009 19.000 0.016 0.000 1.029 55 A HN 0.581 nan 8.150 nan 0.000 0.489 56 P HA 0.130 nan 4.420 nan 0.000 0.259 56 P C 1.127 178.433 177.300 0.010 0.000 1.163 56 P CA 2.119 65.226 63.100 0.012 0.000 0.760 56 P CB 0.345 32.050 31.700 0.008 0.000 0.762 57 G N 1.453 110.261 108.800 0.013 0.000 2.284 57 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.230 57 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.230 57 G C 0.087 174.997 174.900 0.017 0.000 1.021 57 G CA -0.031 45.076 45.100 0.012 0.000 0.619 57 G HN 0.551 nan 8.290 nan 0.000 0.510 58 V N 3.446 123.367 119.914 0.012 0.000 2.572 58 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 58 V C -1.258 174.886 176.094 0.084 0.000 1.039 58 V CA -0.970 61.335 62.300 0.007 0.000 1.055 58 V CB 0.899 32.697 31.823 -0.042 0.000 0.969 58 V HN 0.223 nan 8.190 nan 0.000 0.482 59 P HA 0.047 nan 4.420 nan 0.000 0.265 59 P C 0.599 178.023 177.300 0.207 0.000 1.187 59 P CA 0.216 63.443 63.100 0.211 0.000 0.766 59 P CB 0.606 32.500 31.700 0.325 0.000 0.820 60 A N 3.986 126.871 122.820 0.108 0.000 2.070 60 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 60 A C 2.092 179.698 177.584 0.038 0.000 1.159 60 A CA 1.223 53.301 52.037 0.069 0.000 0.656 60 A CB -0.716 18.304 19.000 0.033 0.000 0.800 60 A HN 0.499 nan 8.150 nan 0.000 0.453 61 R N -1.320 119.177 120.500 -0.005 0.000 2.113 61 R HA -0.147 4.193 4.340 -0.000 0.000 0.244 61 R C -0.301 175.869 176.300 -0.217 0.000 1.142 61 R CA 1.077 57.079 56.100 -0.163 0.000 0.953 61 R CB -0.442 29.650 30.300 -0.347 0.000 0.860 61 R HN 0.501 nan 8.270 nan 0.000 0.438 62 F N 0.586 120.503 119.950 -0.057 0.000 2.506 62 F HA 0.077 4.604 4.527 -0.000 0.000 0.371 62 F C 0.664 176.413 175.800 -0.086 0.000 1.078 62 F CA 0.256 58.202 58.000 -0.090 0.000 1.195 62 F CB 1.030 39.998 39.000 -0.054 0.000 1.099 62 F HN -0.116 nan 8.300 nan 0.000 0.548 63 S N 2.461 118.175 115.700 0.024 0.000 2.548 63 S HA 0.844 5.314 4.470 -0.000 0.000 0.286 63 S C -0.423 174.138 174.600 -0.064 0.000 1.098 63 S CA -0.553 57.642 58.200 -0.008 0.000 0.930 63 S CB 1.511 64.689 63.200 -0.037 0.000 1.070 63 S HN 0.853 nan 8.310 nan 0.000 0.480 64 G N 1.836 110.626 108.800 -0.017 0.000 2.415 64 G HA2 0.647 4.606 3.960 -0.000 0.000 0.327 64 G HA3 0.647 4.606 3.960 -0.000 0.000 0.327 64 G C -0.924 174.005 174.900 0.048 0.000 1.182 64 G CA -0.436 44.663 45.100 -0.001 0.000 0.924 64 G HN 0.762 nan 8.290 nan 0.000 0.470 65 S N -0.503 115.241 115.700 0.074 0.000 2.697 65 S HA 0.695 5.165 4.470 -0.000 0.000 0.289 65 S C -1.609 173.054 174.600 0.104 0.000 1.149 65 S CA -0.588 57.652 58.200 0.067 0.000 0.850 65 S CB 1.874 65.086 63.200 0.019 0.000 1.151 65 S HN 0.678 nan 8.310 nan 0.000 0.491 66 L N 1.947 123.207 121.223 0.062 0.000 2.471 66 L HA 0.597 4.936 4.340 -0.000 0.000 0.263 66 L C -1.851 175.026 176.870 0.010 0.000 0.985 66 L CA -0.163 54.706 54.840 0.049 0.000 0.868 66 L CB 0.448 42.533 42.059 0.043 0.000 1.203 66 L HN 0.636 nan 8.230 nan 0.000 0.429 67 I N 5.579 126.138 120.570 -0.018 0.000 2.330 67 I HA 0.597 4.767 4.170 -0.000 0.000 0.289 67 I C 1.384 177.434 176.117 -0.112 0.000 1.001 67 I CA -0.116 61.154 61.300 -0.050 0.000 1.193 67 I CB 1.058 39.025 38.000 -0.055 0.000 1.345 67 I HN 0.799 nan 8.210 nan 0.000 0.461 68 G N 6.237 115.002 108.800 -0.058 0.000 2.690 68 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.334 68 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.334 68 G C 0.776 175.659 174.900 -0.028 0.000 1.250 68 G CA 0.848 45.932 45.100 -0.027 0.000 0.994 68 G HN 0.883 nan 8.290 nan 0.000 0.549 69 H N 1.902 120.991 119.070 0.030 0.000 2.529 69 H HA 0.351 4.907 4.556 -0.001 0.000 0.277 69 H C 0.679 176.032 175.328 0.042 0.000 1.004 69 H CA 0.938 57.004 56.048 0.031 0.000 1.167 69 H CB -0.051 29.728 29.762 0.029 0.000 1.445 69 H HN 0.744 nan 8.280 nan 0.000 0.554 70 K N 0.471 120.755 120.400 -0.194 0.000 2.464 70 K HA 0.709 5.029 4.320 -0.000 0.000 0.253 70 K C -0.899 175.709 176.600 0.013 0.000 0.933 70 K CA -0.982 55.274 56.287 -0.053 0.000 0.801 70 K CB 2.469 34.920 32.500 -0.081 0.000 1.271 70 K HN 0.014 nan 8.250 nan 0.000 0.430 71 A N 1.711 124.589 122.820 0.097 0.000 2.445 71 A HA 0.573 4.893 4.320 -0.000 0.000 0.242 71 A C -0.217 177.579 177.584 0.354 0.000 1.075 71 A CA 0.248 52.414 52.037 0.215 0.000 0.777 71 A CB 0.173 19.289 19.000 0.195 0.000 1.013 71 A HN 0.944 nan 8.150 nan 0.000 0.493 72 A N 0.593 123.649 122.820 0.394 0.000 2.530 72 A HA 0.793 5.112 4.320 -0.000 0.000 0.288 72 A C -1.331 176.182 177.584 -0.120 0.000 1.172 72 A CA -0.476 51.713 52.037 0.253 0.000 0.733 72 A CB 1.370 20.400 19.000 0.049 0.000 1.320 72 A HN 1.953 nan 8.150 nan 0.000 0.419 73 L N 0.245 121.112 121.223 -0.593 0.000 2.541 73 L HA 0.629 4.968 4.340 -0.000 0.000 0.266 73 L C -0.949 175.629 176.870 -0.488 0.000 0.966 73 L CA 0.271 54.601 54.840 -0.850 0.000 0.871 73 L CB 1.944 42.954 42.059 -1.749 0.000 1.232 73 L HN 0.618 nan 8.230 nan 0.000 0.408 74 T N 6.189 120.554 114.554 -0.315 0.000 2.767 74 T HA 0.604 4.953 4.350 -0.000 0.000 0.284 74 T C 0.088 174.621 174.700 -0.279 0.000 0.973 74 T CA -0.060 61.890 62.100 -0.251 0.000 0.996 74 T CB 0.829 69.596 68.868 -0.168 0.000 0.927 74 T HN 0.437 nan 8.240 nan 0.000 0.456 75 I N 2.835 123.203 120.570 -0.337 0.000 2.315 75 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 75 I C 1.352 177.284 176.117 -0.308 0.000 1.006 75 I CA -0.278 60.753 61.300 -0.449 0.000 1.265 75 I CB 1.502 39.174 38.000 -0.548 0.000 1.387 75 I HN 0.661 nan 8.210 nan 0.000 0.475 76 T N 4.135 118.523 114.554 -0.276 0.000 2.815 76 T HA 0.006 4.355 4.350 -0.000 0.000 0.244 76 T C 1.413 176.016 174.700 -0.161 0.000 1.040 76 T CA 0.818 62.811 62.100 -0.179 0.000 1.176 76 T CB -0.080 68.707 68.868 -0.134 0.000 0.880 76 T HN 0.783 nan 8.240 nan 0.000 0.414 77 G N 1.851 110.551 108.800 -0.166 0.000 3.455 77 G HA2 0.474 4.434 3.960 -0.000 0.000 0.250 77 G HA3 0.474 4.434 3.960 -0.000 0.000 0.250 77 G C 0.247 175.068 174.900 -0.131 0.000 1.071 77 G CA -0.113 44.913 45.100 -0.123 0.000 1.812 77 G HN 0.647 nan 8.290 nan 0.000 0.643 78 A N 0.638 123.373 122.820 -0.141 0.000 2.583 78 A HA 0.297 4.617 4.320 -0.000 0.000 0.249 78 A C 0.521 178.064 177.584 -0.068 0.000 1.035 78 A CA 0.629 52.588 52.037 -0.130 0.000 0.777 78 A CB 0.142 19.082 19.000 -0.100 0.000 0.942 78 A HN 0.610 nan 8.150 nan 0.000 0.516 79 Q N 0.487 120.260 119.800 -0.046 0.000 2.416 79 Q HA 0.443 4.782 4.340 -0.000 0.000 0.279 79 Q C 1.322 177.343 176.000 0.034 0.000 1.101 79 Q CA -0.070 55.731 55.803 -0.002 0.000 0.830 79 Q CB 1.687 30.427 28.738 0.003 0.000 1.402 79 Q HN 0.860 nan 8.270 nan 0.000 0.445 80 T N -2.453 112.125 114.554 0.040 0.000 2.977 80 T HA -0.135 4.215 4.350 -0.000 0.000 0.271 80 T C 0.840 175.582 174.700 0.069 0.000 1.105 80 T CA 1.364 63.499 62.100 0.058 0.000 1.116 80 T CB -0.067 68.831 68.868 0.050 0.000 0.878 80 T HN 0.551 nan 8.240 nan 0.000 0.509 81 E N 1.593 121.835 120.200 0.069 0.000 2.267 81 E HA -0.099 4.251 4.350 -0.000 0.000 0.197 81 E C 1.548 178.225 176.600 0.129 0.000 0.998 81 E CA 1.225 57.677 56.400 0.086 0.000 0.830 81 E CB -0.170 29.585 29.700 0.091 0.000 0.751 81 E HN 0.594 nan 8.360 nan 0.000 0.491 82 D N 0.213 120.706 120.400 0.155 0.000 2.367 82 D HA -0.030 4.610 4.640 -0.000 0.000 0.207 82 D C 0.082 176.531 176.300 0.248 0.000 1.034 82 D CA 0.068 54.227 54.000 0.264 0.000 0.861 82 D CB -0.027 40.915 40.800 0.236 0.000 0.943 82 D HN 0.203 nan 8.370 nan 0.000 0.515 83 E N 1.069 121.358 120.200 0.148 0.000 2.585 83 E HA 0.116 4.466 4.350 -0.000 0.000 0.252 83 E C -0.361 176.268 176.600 0.050 0.000 0.981 83 E CA 0.321 56.788 56.400 0.111 0.000 0.943 83 E CB 0.306 30.063 29.700 0.095 0.000 0.923 83 E HN -0.140 nan 8.360 nan 0.000 0.486 84 S N 2.273 117.970 115.700 -0.005 0.000 2.683 84 S HA 0.293 4.762 4.470 -0.000 0.000 0.264 84 S C -1.891 172.532 174.600 -0.294 0.000 1.066 84 S CA -0.770 57.304 58.200 -0.210 0.000 0.846 84 S CB 1.069 64.010 63.200 -0.431 0.000 1.114 84 S HN 0.260 nan 8.310 nan 0.000 0.476 85 V N 2.716 122.372 119.914 -0.429 0.000 2.448 85 V HA 0.573 4.693 4.120 -0.000 0.000 0.295 85 V C -1.562 174.205 176.094 -0.545 0.000 1.025 85 V CA -0.335 61.738 62.300 -0.378 0.000 0.859 85 V CB 1.189 32.835 31.823 -0.296 0.000 0.988 85 V HN 0.771 nan 8.190 nan 0.000 0.431 86 Y N 4.475 124.675 120.300 -0.167 0.000 2.352 86 Y HA 0.653 5.203 4.550 -0.000 0.000 0.339 86 Y C -0.403 175.433 175.900 -0.107 0.000 0.992 86 Y CA -0.720 57.390 58.100 0.016 0.000 1.100 86 Y CB 1.551 40.122 38.460 0.184 0.000 1.192 86 Y HN 0.501 nan 8.280 nan 0.000 0.458 87 F N 2.668 122.877 119.950 0.432 0.000 2.426 87 F HA 0.482 5.008 4.527 -0.000 0.000 0.348 87 F C 0.362 176.312 175.800 0.251 0.000 1.124 87 F CA -1.233 56.958 58.000 0.318 0.000 1.008 87 F CB 0.836 39.970 39.000 0.224 0.000 1.139 87 F HN 0.589 nan 8.300 nan 0.000 0.452 88 c N 1.809 120.444 118.600 0.057 0.000 2.422 88 c HA 0.961 5.530 4.570 -0.000 0.000 0.364 88 c C 0.027 174.056 174.090 -0.101 0.000 1.251 88 c CA -0.458 55.524 56.329 -0.578 0.000 2.441 88 c CB 0.483 42.119 42.510 -1.457 0.000 2.393 88 c HN 1.085 nan 8.230 nan 0.000 0.606 89 A N 2.291 124.993 122.820 -0.195 0.000 2.517 89 A HA 0.770 5.090 4.320 -0.000 0.000 0.297 89 A C -1.053 176.578 177.584 0.078 0.000 1.050 89 A CA -0.560 51.389 52.037 -0.146 0.000 0.694 89 A CB 0.751 19.410 19.000 -0.569 0.000 1.277 89 A HN 1.020 nan 8.150 nan 0.000 0.400 90 L N 1.589 122.892 121.223 0.134 0.000 2.341 90 L HA 0.605 4.945 4.340 -0.000 0.000 0.267 90 L C -0.543 176.179 176.870 -0.247 0.000 1.009 90 L CA -0.675 54.174 54.840 0.015 0.000 0.819 90 L CB 2.020 43.917 42.059 -0.271 0.000 1.323 90 L HN 0.855 nan 8.230 nan 0.000 0.425 91 W N 2.035 122.786 121.300 -0.914 0.000 2.478 91 W HA 0.377 5.037 4.660 -0.000 0.000 0.318 91 W C -1.782 174.188 176.519 -0.914 0.000 1.062 91 W CA -0.468 56.143 57.345 -1.222 0.000 1.210 91 W CB 1.375 29.994 29.460 -1.402 0.000 1.325 91 W HN 0.421 nan 8.180 nan 0.000 0.496 92 Y N 5.161 124.706 120.300 -1.259 0.000 2.638 92 Y HA 0.112 4.662 4.550 -0.000 0.000 0.367 92 Y C 1.175 176.502 175.900 -0.956 0.000 1.001 92 Y CA -0.161 57.405 58.100 -0.891 0.000 1.133 92 Y CB 0.525 38.580 38.460 -0.675 0.000 1.199 92 Y HN 0.621 nan 8.280 nan 0.000 0.642 93 S N 0.417 115.530 115.700 -0.977 0.000 2.242 93 S HA -0.328 4.142 4.470 -0.000 0.000 0.233 93 S C 0.811 175.132 174.600 -0.464 0.000 1.183 93 S CA 2.342 60.286 58.200 -0.426 0.000 1.639 93 S CB -0.846 62.274 63.200 -0.134 0.000 2.135 93 S HN 0.861 nan 8.310 nan 0.000 0.602 94 N N 0.305 118.500 118.700 -0.841 0.000 2.073 94 N HA 0.169 4.908 4.740 -0.000 0.000 0.227 94 N C -0.420 174.800 175.510 -0.482 0.000 1.367 94 N CA 0.289 53.053 53.050 -0.478 0.000 0.775 94 N CB 0.087 38.509 38.487 -0.108 0.000 1.234 94 N HN 0.789 nan 8.380 nan 0.000 0.512 95 H N -3.056 115.277 119.070 -1.229 0.000 3.003 95 H HA 0.389 4.945 4.556 -0.000 0.000 0.327 95 H C -1.827 173.208 175.328 -0.489 0.000 1.353 95 H CA -0.894 54.833 56.048 -0.535 0.000 1.142 95 H CB 0.059 29.688 29.762 -0.221 0.000 1.864 95 H HN 0.023 nan 8.280 nan 0.000 0.529 96 W N 1.277 122.563 121.300 -0.024 0.000 2.570 96 W HA 0.527 5.187 4.660 -0.001 0.000 0.337 96 W C -0.111 176.316 176.519 -0.153 0.000 1.067 96 W CA -0.776 56.524 57.345 -0.076 0.000 1.229 96 W CB 2.107 31.537 29.460 -0.051 0.000 1.355 96 W HN 0.581 nan 8.180 nan 0.000 0.555 97 V N 1.344 121.306 119.914 0.081 0.000 2.686 97 V HA 0.596 4.715 4.120 -0.000 0.000 0.306 97 V C -1.263 174.810 176.094 -0.035 0.000 1.065 97 V CA -1.274 61.069 62.300 0.072 0.000 0.894 97 V CB 1.004 32.918 31.823 0.151 0.000 1.004 97 V HN 0.396 nan 8.190 nan 0.000 0.424 98 F N 3.218 123.247 119.950 0.132 0.000 2.377 98 F HA 0.822 5.348 4.527 -0.001 0.000 0.328 98 F C 1.459 177.334 175.800 0.125 0.000 1.094 98 F CA 0.749 58.805 58.000 0.092 0.000 1.093 98 F CB 1.639 40.633 39.000 -0.011 0.000 1.214 98 F HN 0.905 nan 8.300 nan 0.000 0.518 99 G N 0.336 109.346 108.800 0.349 0.000 2.653 99 G HA2 0.360 4.319 3.960 -0.000 0.000 0.265 99 G HA3 0.360 4.319 3.960 -0.000 0.000 0.265 99 G C 0.944 176.080 174.900 0.394 0.000 1.237 99 G CA -0.223 45.051 45.100 0.289 0.000 0.946 99 G HN 0.913 nan 8.290 nan 0.000 0.522 100 G N -1.689 107.295 108.800 0.306 0.000 3.042 100 G HA2 0.512 4.472 3.960 -0.000 0.000 0.212 100 G HA3 0.512 4.472 3.960 -0.000 0.000 0.212 100 G C 0.911 176.000 174.900 0.315 0.000 1.166 100 G CA 0.881 46.174 45.100 0.322 0.000 0.767 100 G HN 1.935 nan 8.290 nan 0.000 0.546 101 G N -1.173 107.749 108.800 0.204 0.000 2.712 101 G HA2 0.115 4.075 3.960 -0.000 0.000 0.686 101 G HA3 0.115 4.075 3.960 -0.000 0.000 0.686 101 G C -0.531 174.331 174.900 -0.063 0.000 1.321 101 G CA -0.404 44.575 45.100 -0.202 0.000 0.813 101 G HN 0.666 nan 8.290 nan 0.000 0.599 102 T N 1.111 115.642 114.554 -0.039 0.000 2.809 102 T HA 0.543 4.893 4.350 -0.000 0.000 0.284 102 T C 0.251 174.971 174.700 0.034 0.000 0.992 102 T CA -0.580 61.547 62.100 0.046 0.000 0.957 102 T CB 1.767 70.715 68.868 0.133 0.000 0.942 102 T HN 0.748 nan 8.240 nan 0.000 0.439 103 K N 3.088 123.487 120.400 -0.001 0.000 2.297 103 K HA 0.450 4.770 4.320 -0.000 0.000 0.286 103 K C -0.709 175.920 176.600 0.047 0.000 1.053 103 K CA -0.697 55.586 56.287 -0.006 0.000 0.940 103 K CB 0.364 32.835 32.500 -0.049 0.000 1.019 103 K HN 0.317 nan 8.250 nan 0.000 0.475 104 L N 4.014 125.308 121.223 0.119 0.000 2.309 104 L HA 0.457 4.797 4.340 -0.000 0.000 0.282 104 L C -0.425 176.485 176.870 0.066 0.000 1.036 104 L CA 0.422 55.339 54.840 0.128 0.000 0.806 104 L CB 1.738 43.967 42.059 0.282 0.000 1.220 104 L HN 0.834 nan 8.230 nan 0.000 0.429 105 T N 3.726 118.293 114.554 0.022 0.000 2.633 105 T HA 0.651 5.001 4.350 -0.000 0.000 0.262 105 T C -1.161 173.558 174.700 0.032 0.000 0.920 105 T CA -0.587 61.511 62.100 -0.003 0.000 1.062 105 T CB 1.080 69.885 68.868 -0.104 0.000 1.390 105 T HN 0.406 nan 8.240 nan 0.000 0.549 106 L N 0.684 121.990 121.223 0.139 0.000 2.376 106 L HA 0.652 4.992 4.340 -0.000 0.000 0.275 106 L C 0.556 177.543 176.870 0.194 0.000 0.987 106 L CA -0.544 54.439 54.840 0.240 0.000 0.828 106 L CB 1.866 44.028 42.059 0.171 0.000 1.249 106 L HN 0.911 nan 8.230 nan 0.000 0.409 107 G N 2.611 111.537 108.800 0.209 0.000 3.979 107 G HA2 0.374 4.333 3.960 -0.000 0.000 0.287 107 G HA3 0.374 4.333 3.960 -0.000 0.000 0.287 107 G C -0.376 174.457 174.900 -0.112 0.000 1.011 107 G CA 0.064 45.187 45.100 0.038 0.000 0.818 107 G HN 0.577 nan 8.290 nan 0.000 0.470 108 Q N -0.475 119.214 119.800 -0.186 0.000 2.776 108 Q HA 0.296 4.636 4.340 -0.000 0.000 0.248 108 Q C -3.254 172.635 176.000 -0.185 0.000 0.990 108 Q CA -1.595 54.044 55.803 -0.273 0.000 0.953 108 Q CB 0.775 29.231 28.738 -0.470 0.000 1.801 108 Q HN -0.008 nan 8.270 nan 0.000 0.448 109 P HA -0.054 nan 4.420 nan 0.000 0.267 109 P C -0.844 176.530 177.300 0.123 0.000 1.201 109 P CA 0.223 63.346 63.100 0.037 0.000 0.775 109 P CB 0.521 32.231 31.700 0.016 0.000 0.854 110 K N 0.937 121.462 120.400 0.209 0.000 2.350 110 K HA 0.309 4.629 4.320 -0.000 0.000 0.279 110 K C 0.431 177.172 176.600 0.235 0.000 1.027 110 K CA -0.075 56.403 56.287 0.318 0.000 0.969 110 K CB 0.488 33.149 32.500 0.269 0.000 0.954 110 K HN 0.341 nan 8.250 nan 0.000 0.474 111 S N 1.443 117.307 115.700 0.274 0.000 2.500 111 S HA 0.323 4.793 4.470 -0.000 0.000 0.301 111 S C -0.723 173.938 174.600 0.102 0.000 1.092 111 S CA -0.669 57.624 58.200 0.156 0.000 1.030 111 S CB 1.319 64.593 63.200 0.122 0.000 1.031 111 S HN 0.492 nan 8.310 nan 0.000 0.483 112 S N 4.638 120.361 115.700 0.038 0.000 2.585 112 S HA 0.578 5.048 4.470 -0.000 0.000 0.277 112 S C -2.437 172.127 174.600 -0.060 0.000 1.241 112 S CA -1.027 57.136 58.200 -0.061 0.000 1.041 112 S CB 1.074 64.278 63.200 0.005 0.000 0.987 112 S HN 0.698 nan 8.310 nan 0.000 0.512 113 P HA 0.160 nan 4.420 nan 0.000 0.271 113 P C -1.025 176.255 177.300 -0.033 0.000 1.218 113 P CA -0.347 62.717 63.100 -0.060 0.000 0.780 113 P CB 0.453 31.986 31.700 -0.280 0.000 0.901 114 S N 1.272 116.981 115.700 0.015 0.000 2.543 114 S HA 0.260 4.730 4.470 -0.000 0.000 0.299 114 S C 0.269 174.844 174.600 -0.042 0.000 1.125 114 S CA -0.602 57.590 58.200 -0.012 0.000 1.098 114 S CB -0.144 63.062 63.200 0.011 0.000 1.063 114 S HN 0.167 nan 8.310 nan 0.000 0.493 115 V N 3.432 123.294 119.914 -0.087 0.000 2.649 115 V HA 0.445 4.564 4.120 -0.000 0.000 0.292 115 V C 0.433 176.431 176.094 -0.160 0.000 1.055 115 V CA -0.117 62.104 62.300 -0.131 0.000 1.023 115 V CB 1.387 33.115 31.823 -0.159 0.000 0.992 115 V HN 0.739 nan 8.190 nan 0.000 0.480 116 T N 5.433 119.853 114.554 -0.222 0.000 3.170 116 T HA 0.398 4.748 4.350 -0.000 0.000 0.315 116 T C -0.921 173.469 174.700 -0.516 0.000 0.967 116 T CA -0.369 61.512 62.100 -0.365 0.000 1.024 116 T CB 1.223 69.850 68.868 -0.402 0.000 1.018 116 T HN 0.337 nan 8.240 nan 0.000 0.449 117 L N 3.499 124.445 121.223 -0.461 0.000 2.325 117 L HA 0.767 5.107 4.340 -0.000 0.000 0.279 117 L C -1.435 175.186 176.870 -0.416 0.000 1.054 117 L CA -0.629 54.011 54.840 -0.333 0.000 0.804 117 L CB 0.379 42.344 42.059 -0.156 0.000 1.200 117 L HN 0.522 nan 8.230 nan 0.000 0.436 118 F N 5.076 125.035 119.950 0.016 0.000 2.529 118 F HA 0.579 5.105 4.527 -0.001 0.000 0.320 118 F C -1.976 173.813 175.800 -0.018 0.000 1.118 118 F CA -2.191 55.808 58.000 -0.001 0.000 0.915 118 F CB 1.377 40.364 39.000 -0.021 0.000 1.161 118 F HN 0.397 nan 8.300 nan 0.000 0.445 119 P HA 0.242 nan 4.420 nan 0.000 0.274 119 P C -2.736 174.485 177.300 -0.132 0.000 1.246 119 P CA -1.618 61.484 63.100 0.004 0.000 0.795 119 P CB 0.054 31.810 31.700 0.093 0.000 1.006 120 P HA 0.044 nan 4.420 nan 0.000 0.267 120 P C 0.191 177.334 177.300 -0.261 0.000 1.205 120 P CA 0.174 63.025 63.100 -0.415 0.000 0.765 120 P CB 0.035 31.264 31.700 -0.785 0.000 0.828 121 S N 1.327 116.924 115.700 -0.172 0.000 2.568 121 S HA 0.035 4.505 4.470 -0.000 0.000 0.282 121 S C 1.466 176.003 174.600 -0.105 0.000 1.338 121 S CA 0.205 58.340 58.200 -0.109 0.000 1.045 121 S CB 0.272 63.418 63.200 -0.091 0.000 0.873 121 S HN 0.489 nan 8.310 nan 0.000 0.516 122 S N 1.946 117.616 115.700 -0.049 0.000 2.382 122 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 122 S C 1.431 176.013 174.600 -0.029 0.000 1.027 122 S CA 1.164 59.352 58.200 -0.020 0.000 0.991 122 S CB -0.866 62.344 63.200 0.016 0.000 0.823 122 S HN 0.859 nan 8.310 nan 0.000 0.469 123 E N 1.254 121.434 120.200 -0.033 0.000 2.130 123 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 123 E C 2.213 178.788 176.600 -0.042 0.000 0.998 123 E CA 1.393 57.774 56.400 -0.031 0.000 0.806 123 E CB -0.181 29.500 29.700 -0.033 0.000 0.738 123 E HN 0.762 nan 8.360 nan 0.000 0.459 124 E N 0.848 121.009 120.200 -0.066 0.000 2.028 124 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 124 E C 2.226 178.781 176.600 -0.076 0.000 0.988 124 E CA 0.540 56.893 56.400 -0.078 0.000 0.799 124 E CB -0.008 29.625 29.700 -0.111 0.000 0.755 124 E HN 0.194 nan 8.360 nan 0.000 0.447 125 L N 0.966 122.133 121.223 -0.094 0.000 2.089 125 L HA -0.232 4.107 4.340 -0.000 0.000 0.213 125 L C 2.208 179.071 176.870 -0.011 0.000 1.079 125 L CA 1.528 56.330 54.840 -0.063 0.000 0.758 125 L CB -0.434 41.603 42.059 -0.036 0.000 0.891 125 L HN 0.177 nan 8.230 nan 0.000 0.433 126 E N -0.755 119.439 120.200 -0.009 0.000 2.510 126 E HA -0.154 4.196 4.350 -0.000 0.000 0.202 126 E C 1.430 178.028 176.600 -0.002 0.000 1.072 126 E CA 1.245 57.646 56.400 0.002 0.000 0.883 126 E CB -0.074 29.626 29.700 0.000 0.000 0.818 126 E HN 0.591 nan 8.360 nan 0.000 0.548 127 T N -2.608 111.939 114.554 -0.011 0.000 3.134 127 T HA 0.132 4.481 4.350 -0.000 0.000 0.260 127 T C 0.468 175.165 174.700 -0.006 0.000 1.027 127 T CA -0.445 61.648 62.100 -0.011 0.000 0.913 127 T CB 0.234 69.090 68.868 -0.021 0.000 1.046 127 T HN 0.003 nan 8.240 nan 0.000 0.553 128 N N 0.355 119.057 118.700 0.003 0.000 2.925 128 N HA -0.123 4.616 4.740 -0.000 0.000 0.244 128 N C -0.614 174.901 175.510 0.009 0.000 1.000 128 N CA 0.951 54.010 53.050 0.015 0.000 0.895 128 N CB -1.086 37.410 38.487 0.015 0.000 1.119 128 N HN 0.601 nan 8.380 nan 0.000 0.569 129 K N -0.072 120.319 120.400 -0.016 0.000 2.482 129 K HA 0.858 5.177 4.320 -0.000 0.000 0.257 129 K C -0.910 175.636 176.600 -0.091 0.000 0.969 129 K CA -0.445 55.821 56.287 -0.035 0.000 0.842 129 K CB 2.509 34.986 32.500 -0.038 0.000 1.359 129 K HN 0.123 nan 8.250 nan 0.000 0.441 130 A N 0.899 123.648 122.820 -0.117 0.000 2.449 130 A HA 0.756 5.076 4.320 -0.000 0.000 0.302 130 A C -1.252 176.209 177.584 -0.205 0.000 1.048 130 A CA -0.619 51.271 52.037 -0.244 0.000 0.708 130 A CB 1.820 20.602 19.000 -0.362 0.000 1.274 130 A HN 0.494 nan 8.150 nan 0.000 0.410 131 T N 2.279 116.693 114.554 -0.234 0.000 3.011 131 T HA 0.507 4.857 4.350 -0.000 0.000 0.303 131 T C -0.789 173.819 174.700 -0.153 0.000 0.997 131 T CA -0.261 61.750 62.100 -0.149 0.000 1.007 131 T CB 0.753 69.598 68.868 -0.038 0.000 1.017 131 T HN 0.463 nan 8.240 nan 0.000 0.443 132 L N 2.710 123.846 121.223 -0.145 0.000 2.357 132 L HA 0.750 5.089 4.340 -0.000 0.000 0.273 132 L C -0.252 176.696 176.870 0.131 0.000 1.080 132 L CA -0.639 54.200 54.840 -0.003 0.000 0.803 132 L CB 1.159 43.267 42.059 0.082 0.000 1.174 132 L HN 0.371 nan 8.230 nan 0.000 0.443 133 V N 0.747 120.788 119.914 0.211 0.000 2.588 133 V HA 0.374 4.494 4.120 -0.000 0.000 0.304 133 V C -0.867 175.313 176.094 0.144 0.000 1.042 133 V CA -0.623 61.748 62.300 0.118 0.000 0.877 133 V CB 1.868 33.763 31.823 0.121 0.000 0.996 133 V HN 0.841 nan 8.190 nan 0.000 0.425 134 c N 4.496 123.116 118.600 0.033 0.000 2.340 134 c HA 0.763 5.333 4.570 -0.000 0.000 0.323 134 c C 0.509 174.546 174.090 -0.088 0.000 1.260 134 c CA -0.199 56.074 56.329 -0.092 0.000 1.464 134 c CB 0.621 43.004 42.510 -0.212 0.000 2.156 134 c HN 1.025 nan 8.230 nan 0.000 0.476 135 T N 3.847 118.353 114.554 -0.079 0.000 2.809 135 T HA 0.685 5.035 4.350 -0.000 0.000 0.296 135 T C -0.700 173.993 174.700 -0.012 0.000 1.015 135 T CA -0.439 61.657 62.100 -0.006 0.000 0.954 135 T CB 0.280 69.189 68.868 0.070 0.000 0.950 135 T HN 0.409 nan 8.240 nan 0.000 0.450 136 I N 3.888 124.475 120.570 0.028 0.000 2.359 136 I HA 0.614 4.784 4.170 -0.000 0.000 0.294 136 I C 0.742 177.007 176.117 0.247 0.000 0.987 136 I CA -0.363 60.969 61.300 0.054 0.000 1.225 136 I CB 1.821 39.775 38.000 -0.077 0.000 1.366 136 I HN 0.914 nan 8.210 nan 0.000 0.466 137 T N -0.084 114.622 114.554 0.253 0.000 2.900 137 T HA 0.553 4.902 4.350 -0.000 0.000 0.303 137 T C -0.819 174.039 174.700 0.263 0.000 1.142 137 T CA -0.836 61.417 62.100 0.255 0.000 1.007 137 T CB 1.527 70.467 68.868 0.120 0.000 1.156 137 T HN 0.583 nan 8.240 nan 0.000 0.490 138 D N 0.272 120.743 120.400 0.119 0.000 2.760 138 D HA -0.058 4.582 4.640 -0.000 0.000 0.244 138 D C -0.654 175.727 176.300 0.135 0.000 1.123 138 D CA 1.447 55.480 54.000 0.055 0.000 0.719 138 D CB -1.905 38.924 40.800 0.048 0.000 1.045 138 D HN 0.714 nan 8.370 nan 0.000 0.426 139 F N -1.209 118.766 119.950 0.042 0.000 2.576 139 F HA 0.794 5.321 4.527 -0.001 0.000 0.313 139 F C -0.959 174.970 175.800 0.215 0.000 1.078 139 F CA -1.535 56.439 58.000 -0.043 0.000 0.921 139 F CB 1.593 40.389 39.000 -0.339 0.000 1.232 139 F HN -0.061 nan 8.300 nan 0.000 0.459 140 Y N 2.686 123.130 120.300 0.241 0.000 2.482 140 Y HA 0.593 5.143 4.550 -0.000 0.000 0.334 140 Y C -2.964 173.175 175.900 0.399 0.000 1.091 140 Y CA -2.465 55.804 58.100 0.282 0.000 1.027 140 Y CB 2.610 41.169 38.460 0.164 0.000 1.306 140 Y HN 0.472 nan 8.280 nan 0.000 0.446 141 P HA 0.108 nan 4.420 nan 0.000 0.270 141 P C 0.066 177.317 177.300 -0.082 0.000 1.227 141 P CA 0.299 63.007 63.100 -0.652 0.000 0.788 141 P CB 0.637 32.050 31.700 -0.478 0.000 0.926 142 G N 0.267 108.790 108.800 -0.462 0.000 3.581 142 G HA2 0.327 4.287 3.960 -0.000 0.000 0.255 142 G HA3 0.327 4.287 3.960 -0.000 0.000 0.255 142 G C -0.558 174.238 174.900 -0.173 0.000 1.121 142 G CA 0.022 44.741 45.100 -0.634 0.000 1.739 142 G HN 0.325 nan 8.290 nan 0.000 0.646 143 V N 0.915 120.885 119.914 0.093 0.000 2.483 143 V HA 0.620 4.740 4.120 -0.000 0.000 0.297 143 V C -0.228 175.911 176.094 0.074 0.000 1.027 143 V CA -0.630 61.687 62.300 0.029 0.000 0.855 143 V CB 1.930 33.708 31.823 -0.075 0.000 0.995 143 V HN 0.422 nan 8.190 nan 0.000 0.424 144 V N 2.058 121.972 119.914 0.001 0.000 3.049 144 V HA 0.931 5.051 4.120 -0.000 0.000 0.309 144 V C -0.357 175.705 176.094 -0.054 0.000 1.148 144 V CA -0.524 61.725 62.300 -0.084 0.000 0.990 144 V CB 2.142 33.787 31.823 -0.295 0.000 1.039 144 V HN 0.871 nan 8.190 nan 0.000 0.430 145 T N -0.009 114.511 114.554 -0.058 0.000 2.888 145 T HA 0.826 5.175 4.350 -0.000 0.000 0.284 145 T C -0.837 173.828 174.700 -0.059 0.000 1.017 145 T CA -0.723 61.357 62.100 -0.033 0.000 1.022 145 T CB 1.673 70.529 68.868 -0.020 0.000 1.013 145 T HN 1.120 nan 8.240 nan 0.000 0.465 146 V N 3.238 123.132 119.914 -0.033 0.000 2.482 146 V HA 0.443 4.562 4.120 -0.000 0.000 0.295 146 V C -1.147 174.933 176.094 -0.023 0.000 1.026 146 V CA -0.785 61.470 62.300 -0.075 0.000 0.856 146 V CB 1.656 33.448 31.823 -0.053 0.000 1.001 146 V HN 0.986 nan 8.190 nan 0.000 0.424 147 D N 3.492 123.848 120.400 -0.074 0.000 2.362 147 D HA 0.429 5.068 4.640 -0.000 0.000 0.247 147 D C -0.882 175.405 176.300 -0.021 0.000 1.050 147 D CA -0.187 53.827 54.000 0.023 0.000 0.839 147 D CB 2.209 43.021 40.800 0.020 0.000 1.283 147 D HN 0.369 nan 8.370 nan 0.000 0.477 148 W N 1.134 122.444 121.300 0.018 0.000 2.516 148 W HA 0.421 5.082 4.660 0.001 0.000 0.343 148 W C 0.483 177.015 176.519 0.021 0.000 1.094 148 W CA -0.641 56.721 57.345 0.028 0.000 1.250 148 W CB 1.396 30.883 29.460 0.045 0.000 1.308 148 W HN -0.125 nan 8.180 nan 0.000 0.588 149 K N 1.715 122.289 120.400 0.291 0.000 2.507 149 K HA 0.589 4.909 4.320 -0.000 0.000 0.251 149 K C -1.582 175.105 176.600 0.144 0.000 0.943 149 K CA -0.946 55.436 56.287 0.158 0.000 0.794 149 K CB 2.491 35.037 32.500 0.076 0.000 1.188 149 K HN 0.158 nan 8.250 nan 0.000 0.428 150 V N 2.841 122.774 119.914 0.033 0.000 2.448 150 V HA 0.148 4.268 4.120 -0.000 0.000 0.295 150 V C -0.318 175.673 176.094 -0.172 0.000 1.025 150 V CA -0.609 61.602 62.300 -0.147 0.000 0.859 150 V CB 1.434 33.103 31.823 -0.257 0.000 0.988 150 V HN 0.863 nan 8.190 nan 0.000 0.431 151 D N 4.419 124.707 120.400 -0.186 0.000 2.699 151 D HA -0.182 4.457 4.640 -0.000 0.000 0.239 151 D C 1.303 177.580 176.300 -0.038 0.000 1.136 151 D CA 1.820 55.768 54.000 -0.086 0.000 0.668 151 D CB -1.038 39.765 40.800 0.004 0.000 1.060 151 D HN 1.359 nan 8.370 nan 0.000 0.429 152 G N -1.546 107.235 108.800 -0.032 0.000 2.396 152 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.242 152 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.242 152 G C 0.592 175.492 174.900 -0.000 0.000 1.069 152 G CA 1.148 46.242 45.100 -0.011 0.000 0.633 152 G HN 0.986 nan 8.290 nan 0.000 0.517 153 T N 0.722 115.275 114.554 -0.002 0.000 2.902 153 T HA 0.677 5.026 4.350 -0.000 0.000 0.280 153 T C -2.509 172.204 174.700 0.022 0.000 0.992 153 T CA -1.361 60.745 62.100 0.009 0.000 1.015 153 T CB 2.647 71.521 68.868 0.010 0.000 1.044 153 T HN 0.257 nan 8.240 nan 0.000 0.520 154 P HA 0.513 nan 4.420 nan 0.000 0.278 154 P C -1.077 176.258 177.300 0.057 0.000 1.258 154 P CA -0.747 62.387 63.100 0.057 0.000 0.811 154 P CB 0.733 32.463 31.700 0.051 0.000 1.063 155 V N 1.278 121.247 119.914 0.091 0.000 2.555 155 V HA 0.424 4.544 4.120 -0.000 0.000 0.302 155 V C 0.893 177.030 176.094 0.072 0.000 1.038 155 V CA -0.077 62.264 62.300 0.068 0.000 0.887 155 V CB 1.489 33.356 31.823 0.075 0.000 0.991 155 V HN 0.815 nan 8.190 nan 0.000 0.434 156 T N 0.343 114.922 114.554 0.043 0.000 3.209 156 T HA 0.388 4.738 4.350 -0.000 0.000 0.295 156 T C -0.013 174.703 174.700 0.027 0.000 0.977 156 T CA -0.235 61.892 62.100 0.045 0.000 0.922 156 T CB 0.056 68.950 68.868 0.043 0.000 1.152 156 T HN 0.562 nan 8.240 nan 0.000 0.527 157 Q N -0.067 119.737 119.800 0.007 0.000 2.280 157 Q HA 0.539 4.879 4.340 -0.000 0.000 0.259 157 Q C 0.149 176.129 176.000 -0.032 0.000 0.964 157 Q CA -0.424 55.377 55.803 -0.004 0.000 0.844 157 Q CB 1.997 30.737 28.738 0.003 0.000 1.334 157 Q HN 0.415 nan 8.270 nan 0.000 0.423 158 G N 1.492 110.262 108.800 -0.051 0.000 2.260 158 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.179 158 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.179 158 G C -0.252 174.551 174.900 -0.161 0.000 1.002 158 G CA -0.097 44.947 45.100 -0.093 0.000 0.677 158 G HN 0.412 nan 8.290 nan 0.000 0.486 159 M N 0.846 120.359 119.600 -0.145 0.000 2.423 159 M HA 0.902 5.382 4.480 -0.000 0.000 0.335 159 M C -0.419 175.890 176.300 0.014 0.000 1.177 159 M CA -0.571 54.636 55.300 -0.155 0.000 1.038 159 M CB 1.546 34.076 32.600 -0.116 0.000 1.641 159 M HN -0.066 nan 8.290 nan 0.000 0.455 160 E N 1.095 121.358 120.200 0.105 0.000 2.314 160 E HA 0.626 4.975 4.350 -0.000 0.000 0.272 160 E C -1.322 175.439 176.600 0.268 0.000 0.884 160 E CA -0.580 55.915 56.400 0.158 0.000 0.753 160 E CB 2.614 32.383 29.700 0.115 0.000 1.213 160 E HN 0.797 nan 8.360 nan 0.000 0.432 161 T N 0.496 115.183 114.554 0.221 0.000 2.881 161 T HA 0.291 4.641 4.350 -0.000 0.000 0.291 161 T C 0.021 174.838 174.700 0.195 0.000 0.990 161 T CA -0.912 61.329 62.100 0.235 0.000 0.976 161 T CB 1.265 70.251 68.868 0.197 0.000 0.970 161 T HN 0.486 nan 8.240 nan 0.000 0.438 162 T N 2.289 116.977 114.554 0.224 0.000 2.930 162 T HA 0.202 4.552 4.350 -0.000 0.000 0.306 162 T C 0.194 174.996 174.700 0.169 0.000 1.045 162 T CA -0.879 61.333 62.100 0.186 0.000 1.134 162 T CB 0.408 69.402 68.868 0.210 0.000 0.961 162 T HN 0.385 nan 8.240 nan 0.000 0.545 163 Q N 2.573 122.462 119.800 0.147 0.000 2.352 163 Q HA 0.279 4.618 4.340 -0.000 0.000 0.260 163 Q C -2.181 173.928 176.000 0.182 0.000 0.976 163 Q CA -1.850 54.040 55.803 0.146 0.000 0.881 163 Q CB -0.032 28.778 28.738 0.120 0.000 1.235 163 Q HN 0.574 nan 8.270 nan 0.000 0.419 164 P HA 0.006 nan 4.420 nan 0.000 0.267 164 P C -0.681 176.822 177.300 0.338 0.000 1.200 164 P CA 0.178 63.475 63.100 0.330 0.000 0.772 164 P CB 0.646 32.559 31.700 0.355 0.000 0.855 165 S N 0.700 116.591 115.700 0.318 0.000 2.632 165 S HA 0.564 5.034 4.470 -0.000 0.000 0.289 165 S C -0.610 173.945 174.600 -0.075 0.000 1.115 165 S CA -1.054 57.251 58.200 0.174 0.000 0.889 165 S CB 1.671 64.924 63.200 0.089 0.000 1.116 165 S HN 0.177 nan 8.310 nan 0.000 0.486 166 K N 0.741 120.980 120.400 -0.269 0.000 2.154 166 K HA 0.362 4.682 4.320 -0.000 0.000 0.264 166 K C -0.247 176.181 176.600 -0.287 0.000 1.008 166 K CA -0.363 55.601 56.287 -0.539 0.000 0.937 166 K CB 0.655 32.883 32.500 -0.454 0.000 1.002 166 K HN 0.601 nan 8.250 nan 0.000 0.469 167 Q N 0.589 120.214 119.800 -0.293 0.000 2.301 167 Q HA 0.232 4.571 4.340 -0.000 0.000 0.267 167 Q C -0.227 175.686 176.000 -0.145 0.000 1.035 167 Q CA -0.816 54.888 55.803 -0.166 0.000 0.856 167 Q CB 1.936 30.589 28.738 -0.141 0.000 1.337 167 Q HN 0.744 nan 8.270 nan 0.000 0.450 171 N N 0.262 118.872 118.700 -0.150 0.000 2.778 171 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 171 N C -0.609 174.783 175.510 -0.197 0.000 1.069 171 N CA 1.497 54.436 53.050 -0.184 0.000 0.831 171 N CB -0.902 37.511 38.487 -0.124 0.000 1.142 171 N HN 0.620 nan 8.380 nan 0.000 0.573 172 K N -0.842 119.446 120.400 -0.186 0.000 2.362 172 K HA 0.415 4.735 4.320 -0.000 0.000 0.245 172 K C -0.155 176.203 176.600 -0.404 0.000 1.040 172 K CA -0.266 55.941 56.287 -0.134 0.000 0.961 172 K CB 0.462 32.916 32.500 -0.077 0.000 1.252 172 K HN 0.004 nan 8.250 nan 0.000 0.503 173 Y N 0.122 120.115 120.300 -0.513 0.000 2.587 173 Y HA 0.437 4.987 4.550 -0.001 0.000 0.337 173 Y C 0.144 175.601 175.900 -0.739 0.000 1.065 173 Y CA -0.928 56.731 58.100 -0.736 0.000 1.126 173 Y CB 1.840 39.657 38.460 -1.071 0.000 1.279 173 Y HN 0.448 nan 8.280 nan 0.000 0.489 174 M N 1.425 120.968 119.600 -0.095 0.000 2.470 174 M HA 0.972 5.452 4.480 -0.000 0.000 0.285 174 M C -2.052 174.463 176.300 0.358 0.000 1.213 174 M CA -0.678 54.750 55.300 0.212 0.000 0.901 174 M CB 2.638 35.299 32.600 0.102 0.000 1.718 174 M HN 0.649 nan 8.290 nan 0.000 0.469 175 A N 1.555 124.609 122.820 0.389 0.000 2.566 175 A HA 0.951 5.271 4.320 -0.000 0.000 0.292 175 A C -1.090 176.600 177.584 0.175 0.000 1.112 175 A CA -0.307 51.896 52.037 0.276 0.000 0.707 175 A CB 1.937 21.098 19.000 0.270 0.000 1.302 175 A HN 1.212 nan 8.150 nan 0.000 0.409 176 S N -0.197 115.601 115.700 0.164 0.000 2.541 176 S HA 0.824 5.294 4.470 -0.000 0.000 0.280 176 S C -0.704 173.957 174.600 0.101 0.000 1.112 176 S CA -0.453 57.800 58.200 0.089 0.000 0.925 176 S CB 1.713 65.000 63.200 0.145 0.000 1.067 176 S HN 1.331 nan 8.310 nan 0.000 0.479 177 S N 1.056 116.738 115.700 -0.029 0.000 2.521 177 S HA 0.723 5.193 4.470 -0.000 0.000 0.295 177 S C -2.053 172.583 174.600 0.059 0.000 1.098 177 S CA -0.539 57.775 58.200 0.191 0.000 0.999 177 S CB 0.586 64.008 63.200 0.370 0.000 1.034 177 S HN 0.632 nan 8.310 nan 0.000 0.483 178 Y N 3.197 123.645 120.300 0.247 0.000 2.338 178 Y HA 0.518 5.068 4.550 -0.000 0.000 0.328 178 Y C -0.409 175.351 175.900 -0.233 0.000 0.965 178 Y CA -0.849 57.286 58.100 0.058 0.000 1.208 178 Y CB 1.204 39.676 38.460 0.019 0.000 1.132 178 Y HN 0.461 nan 8.280 nan 0.000 0.469 179 L N 3.565 124.488 121.223 -0.500 0.000 2.276 179 L HA 0.580 4.920 4.340 -0.000 0.000 0.286 179 L C -0.102 176.561 176.870 -0.346 0.000 1.061 179 L CA 0.227 54.601 54.840 -0.777 0.000 0.807 179 L CB 1.014 42.137 42.059 -1.559 0.000 1.177 179 L HN 0.573 nan 8.230 nan 0.000 0.429 180 T N 6.263 120.678 114.554 -0.231 0.000 2.823 180 T HA 0.803 5.153 4.350 -0.000 0.000 0.279 180 T C -0.990 173.656 174.700 -0.090 0.000 0.998 180 T CA -0.305 61.719 62.100 -0.126 0.000 0.994 180 T CB 1.067 69.886 68.868 -0.081 0.000 0.960 180 T HN 0.449 nan 8.240 nan 0.000 0.448 181 L N 0.364 121.557 121.223 -0.050 0.000 2.671 181 L HA 0.743 5.083 4.340 -0.000 0.000 0.259 181 L C 0.283 177.174 176.870 0.036 0.000 1.021 181 L CA -1.241 53.611 54.840 0.021 0.000 0.871 181 L CB 0.227 42.341 42.059 0.092 0.000 1.472 181 L HN 0.609 nan 8.230 nan 0.000 0.410 182 T N -2.330 112.267 114.554 0.072 0.000 2.816 182 T HA 0.613 4.962 4.350 -0.000 0.000 0.282 182 T C 1.325 176.096 174.700 0.119 0.000 0.993 182 T CA -0.022 62.119 62.100 0.068 0.000 0.994 182 T CB 1.065 69.972 68.868 0.064 0.000 1.025 182 T HN 1.020 nan 8.240 nan 0.000 0.529 183 A N 1.145 124.026 122.820 0.101 0.000 1.917 183 A HA 0.075 4.395 4.320 -0.000 0.000 0.219 183 A C 2.452 180.167 177.584 0.219 0.000 1.182 183 A CA 2.115 54.246 52.037 0.157 0.000 0.633 183 A CB -1.848 17.215 19.000 0.105 0.000 0.819 183 A HN 1.103 nan 8.150 nan 0.000 0.448 184 G N -0.424 108.464 108.800 0.146 0.000 2.587 184 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 184 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 184 G C 1.857 176.853 174.900 0.160 0.000 1.240 184 G CA 2.120 47.293 45.100 0.122 0.000 0.794 184 G HN 0.977 nan 8.290 nan 0.000 0.580 185 A N 0.323 123.259 122.820 0.194 0.000 1.903 185 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 185 A C 2.218 180.058 177.584 0.427 0.000 1.191 185 A CA 1.997 54.203 52.037 0.281 0.000 0.638 185 A CB -1.187 17.990 19.000 0.295 0.000 0.823 185 A HN 0.725 nan 8.150 nan 0.000 0.451 186 W N 0.791 122.215 121.300 0.207 0.000 2.277 186 W HA -0.292 4.368 4.660 -0.001 0.000 0.327 186 W C 1.494 178.166 176.519 0.255 0.000 1.284 186 W CA 2.190 59.662 57.345 0.212 0.000 1.277 186 W CB -0.209 29.289 29.460 0.062 0.000 1.141 186 W HN 0.536 nan 8.180 nan 0.000 0.482 187 E N -0.425 119.761 120.200 -0.023 0.000 2.502 187 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 187 E C 2.008 178.521 176.600 -0.145 0.000 1.062 187 E CA 0.299 56.571 56.400 -0.215 0.000 0.867 187 E CB 0.018 29.675 29.700 -0.071 0.000 0.888 187 E HN 0.359 nan 8.360 nan 0.000 0.510 188 R N -0.260 120.177 120.500 -0.105 0.000 2.254 188 R HA 0.120 4.460 4.340 -0.000 0.000 0.195 188 R C 0.823 176.896 176.300 -0.378 0.000 0.957 188 R CA 0.399 56.349 56.100 -0.250 0.000 1.024 188 R CB 0.309 30.416 30.300 -0.321 0.000 0.952 188 R HN 0.162 nan 8.270 nan 0.000 0.484 189 H N -1.690 117.334 119.070 -0.077 0.000 2.810 189 H HA 0.318 4.873 4.556 -0.001 0.000 0.316 189 H C 0.397 175.575 175.328 -0.250 0.000 1.426 189 H CA -0.400 55.540 56.048 -0.180 0.000 1.413 189 H CB 2.115 31.720 29.762 -0.261 0.000 1.874 189 H HN -0.153 nan 8.280 nan 0.000 0.737 190 S N -0.451 115.124 115.700 -0.207 0.000 3.624 190 S HA -0.016 4.453 4.470 -0.000 0.000 0.244 190 S C 0.318 174.793 174.600 -0.208 0.000 1.115 190 S CA 0.232 58.331 58.200 -0.168 0.000 0.820 190 S CB -0.229 62.913 63.200 -0.098 0.000 0.964 190 S HN 0.554 nan 8.310 nan 0.000 0.508 191 S N 1.517 117.071 115.700 -0.243 0.000 2.481 191 S HA 0.496 4.966 4.470 -0.000 0.000 0.276 191 S C -1.488 172.914 174.600 -0.329 0.000 1.247 191 S CA -0.224 57.876 58.200 -0.167 0.000 1.053 191 S CB -0.165 62.979 63.200 -0.094 0.000 0.925 191 S HN 0.386 nan 8.310 nan 0.000 0.491 192 Y N 2.800 123.173 120.300 0.123 0.000 2.350 192 Y HA 0.582 5.131 4.550 -0.001 0.000 0.338 192 Y C 0.345 176.337 175.900 0.154 0.000 0.961 192 Y CA -0.596 57.617 58.100 0.188 0.000 1.100 192 Y CB 2.178 40.806 38.460 0.281 0.000 1.179 192 Y HN 0.686 nan 8.280 nan 0.000 0.454 193 S N 2.434 118.311 115.700 0.295 0.000 2.547 193 S HA 0.619 5.089 4.470 -0.000 0.000 0.281 193 S C -1.580 172.990 174.600 -0.050 0.000 1.118 193 S CA -0.522 57.737 58.200 0.098 0.000 0.947 193 S CB 0.971 64.198 63.200 0.044 0.000 1.053 193 S HN 0.817 nan 8.310 nan 0.000 0.482 194 c N 5.048 123.451 118.600 -0.329 0.000 2.340 194 c HA 0.692 5.262 4.570 -0.000 0.000 0.323 194 c C -0.822 173.000 174.090 -0.447 0.000 1.260 194 c CA -0.197 55.673 56.329 -0.766 0.000 1.464 194 c CB 0.040 41.927 42.510 -1.038 0.000 2.156 194 c HN 0.944 nan 8.230 nan 0.000 0.476 195 Q N 4.202 123.768 119.800 -0.388 0.000 2.330 195 Q HA 0.655 4.995 4.340 -0.000 0.000 0.269 195 Q C -1.145 174.728 176.000 -0.212 0.000 1.022 195 Q CA -0.524 55.144 55.803 -0.225 0.000 0.796 195 Q CB 2.410 31.067 28.738 -0.134 0.000 1.271 195 Q HN 0.653 nan 8.270 nan 0.000 0.450 196 V N 2.209 122.016 119.914 -0.179 0.000 2.409 196 V HA 0.498 4.617 4.120 -0.000 0.000 0.291 196 V C -0.306 175.722 176.094 -0.110 0.000 1.020 196 V CA -0.599 61.600 62.300 -0.169 0.000 0.848 196 V CB 1.830 33.526 31.823 -0.212 0.000 0.990 196 V HN 0.764 nan 8.190 nan 0.000 0.430 197 T N 4.170 118.674 114.554 -0.084 0.000 2.855 197 T HA 0.560 4.910 4.350 -0.000 0.000 0.281 197 T C -0.833 173.869 174.700 0.004 0.000 1.007 197 T CA -0.387 61.693 62.100 -0.033 0.000 1.009 197 T CB 0.979 69.823 68.868 -0.041 0.000 0.983 197 T HN 0.787 nan 8.240 nan 0.000 0.455 198 H N 2.358 121.386 119.070 -0.070 0.000 3.083 198 H HA 0.138 4.693 4.556 -0.001 0.000 0.339 198 H C -0.623 174.721 175.328 0.027 0.000 1.020 198 H CA -0.338 55.677 56.048 -0.054 0.000 1.360 198 H CB 0.930 30.642 29.762 -0.083 0.000 1.811 198 H HN 0.693 nan 8.280 nan 0.000 0.493 199 E N 2.728 122.694 120.200 -0.391 0.000 2.360 199 E HA -0.195 4.155 4.350 -0.000 0.000 0.238 199 E C 0.762 177.302 176.600 -0.101 0.000 1.186 199 E CA 1.297 57.572 56.400 -0.208 0.000 0.719 199 E CB -1.751 27.872 29.700 -0.128 0.000 1.236 199 E HN 1.155 nan 8.360 nan 0.000 0.386 204 T N 0.708 115.308 114.554 0.077 0.000 2.875 204 T HA 0.542 4.892 4.350 -0.000 0.000 0.284 204 T C 0.392 175.100 174.700 0.013 0.000 0.995 204 T CA -0.810 61.301 62.100 0.019 0.000 1.060 204 T CB 2.140 71.000 68.868 -0.014 0.000 0.967 204 T HN 0.156 nan 8.240 nan 0.000 0.476 205 V N 2.198 122.096 119.914 -0.027 0.000 2.540 205 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 205 V C -0.251 175.793 176.094 -0.083 0.000 1.035 205 V CA -0.738 61.534 62.300 -0.047 0.000 0.873 205 V CB 1.685 33.473 31.823 -0.058 0.000 0.992 205 V HN 1.045 nan 8.190 nan 0.000 0.428 206 E N 4.981 125.134 120.200 -0.079 0.000 2.266 206 E HA 0.599 4.948 4.350 -0.000 0.000 0.268 206 E C -1.460 175.080 176.600 -0.099 0.000 0.879 206 E CA -0.903 55.438 56.400 -0.099 0.000 0.762 206 E CB 1.913 31.570 29.700 -0.070 0.000 1.199 206 E HN 0.407 nan 8.360 nan 0.000 0.422 207 K N 1.688 122.011 120.400 -0.128 0.000 2.427 207 K HA 0.436 4.756 4.320 -0.000 0.000 0.252 207 K C -1.282 175.270 176.600 -0.080 0.000 0.931 207 K CA -0.763 55.460 56.287 -0.106 0.000 0.793 207 K CB 2.042 34.457 32.500 -0.142 0.000 1.211 207 K HN 0.703 nan 8.250 nan 0.000 0.426 208 S N 1.206 116.891 115.700 -0.025 0.000 2.569 208 S HA 0.766 5.236 4.470 -0.000 0.000 0.280 208 S C -0.790 173.853 174.600 0.072 0.000 1.111 208 S CA -1.003 57.219 58.200 0.037 0.000 0.887 208 S CB 1.319 64.543 63.200 0.039 0.000 1.095 208 S HN 0.408 nan 8.310 nan 0.000 0.476 209 L N -0.977 120.339 121.223 0.155 0.000 2.381 209 L HA 0.943 5.283 4.340 -0.000 0.000 0.268 209 L C -0.653 176.360 176.870 0.238 0.000 0.997 209 L CA -0.745 54.202 54.840 0.178 0.000 0.818 209 L CB 1.716 43.894 42.059 0.198 0.000 1.310 209 L HN 0.614 nan 8.230 nan 0.000 0.416 210 S N 1.291 117.094 115.700 0.173 0.000 2.472 210 S HA 0.695 5.164 4.470 -0.000 0.000 0.303 210 S C -0.184 174.498 174.600 0.136 0.000 1.099 210 S CA -0.790 57.495 58.200 0.143 0.000 1.077 210 S CB 1.763 65.005 63.200 0.070 0.000 1.031 210 S HN 0.755 nan 8.310 nan 0.000 0.487 211 R N 0.000 120.554 120.500 0.090 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.103 56.100 0.005 0.000 0.921 211 R CB 0.000 30.150 30.300 -0.251 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535