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 1uof_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTTVPTFSL AELQQGLHQD EFRRCLRDKG LFYLTDCGLT DTELKSAKDL DATA SEQUENCE VIDFFEHGSE AEKRAVTSPV PTMRRGFTGL XXXXXXXXXX XXXXXXYSMC DATA SEQUENCE YSMGTADNLF PSGDFERIWT QYFDRQYTAS RAVAREVLRA TGTEPDGGVE DATA SEQUENCE AFLDCEPLLR FRYFXXXXXX XXXXXXXXRM APHYDLSMVT LIQQTPXXXX DATA SEQUENCE FVSLQAEVGG AFTDLPYRPD AVLVFCGAIA TLVTGGQVKA PRHHVAAPXX DATA SEQUENCE XXXXXXXRTS SVFFLRPNAD FTFSVPLARE CGFDVSLDGE TATFQDWIGG DATA SEQUENCE NYVNIRRTSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 D N 2.405 122.812 120.400 0.013 0.000 2.451 2 D HA 0.291 4.931 4.640 0.000 0.000 0.259 2 D C 0.535 176.844 176.300 0.015 0.000 1.201 2 D CA 0.195 54.202 54.000 0.012 0.000 1.028 2 D CB 1.160 41.965 40.800 0.009 0.000 1.095 2 D HN 0.595 nan 8.370 nan 0.000 0.539 3 T N -2.477 112.086 114.554 0.016 0.000 3.176 3 T HA 0.179 4.529 4.350 0.000 0.000 0.263 3 T C -0.130 174.587 174.700 0.027 0.000 1.021 3 T CA -0.429 61.682 62.100 0.019 0.000 0.905 3 T CB -0.876 68.003 68.868 0.017 0.000 1.057 3 T HN 0.334 nan 8.240 nan 0.000 0.558 4 T N 2.251 116.821 114.554 0.027 0.000 2.817 4 T HA 0.450 4.800 4.350 0.000 0.000 0.293 4 T C 0.028 174.760 174.700 0.053 0.000 0.964 4 T CA -0.449 61.670 62.100 0.030 0.000 1.085 4 T CB 1.439 70.313 68.868 0.009 0.000 0.921 4 T HN 0.129 nan 8.240 nan 0.000 0.502 5 V N 7.405 127.368 119.914 0.081 0.000 2.427 5 V HA 0.232 4.352 4.120 0.000 0.000 0.268 5 V C -1.460 174.717 176.094 0.139 0.000 1.046 5 V CA -1.423 60.953 62.300 0.128 0.000 0.970 5 V CB 0.247 32.165 31.823 0.160 0.000 1.001 5 V HN 0.770 nan 8.190 nan 0.000 0.476 6 P HA 0.372 nan 4.420 nan 0.000 0.276 6 P C -0.495 176.827 177.300 0.037 0.000 1.261 6 P CA -0.319 62.765 63.100 -0.027 0.000 0.800 6 P CB 0.901 32.514 31.700 -0.145 0.000 1.066 7 T N 0.809 115.225 114.554 -0.231 0.000 2.841 7 T HA 0.620 4.970 4.350 0.000 0.000 0.283 7 T C -0.741 173.665 174.700 -0.491 0.000 1.000 7 T CA -0.011 62.018 62.100 -0.119 0.000 0.977 7 T CB 0.410 69.221 68.868 -0.096 0.000 0.979 7 T HN 0.157 nan 8.240 nan 0.000 0.446 8 F N 0.924 120.914 119.950 0.066 0.000 2.551 8 F HA 0.556 5.083 4.527 0.001 0.000 0.316 8 F C 0.647 176.434 175.800 -0.021 0.000 1.089 8 F CA -1.001 56.966 58.000 -0.054 0.000 0.915 8 F CB 1.964 40.860 39.000 -0.174 0.000 1.186 8 F HN 0.449 nan 8.300 nan 0.000 0.456 9 S N 2.835 118.612 115.700 0.129 0.000 2.499 9 S HA 0.172 4.642 4.470 0.000 0.000 0.275 9 S C 0.965 175.593 174.600 0.046 0.000 1.257 9 S CA -0.639 57.609 58.200 0.079 0.000 1.050 9 S CB 0.528 63.763 63.200 0.059 0.000 0.937 9 S HN 0.713 nan 8.310 nan 0.000 0.490 10 L N 6.649 127.883 121.223 0.019 0.000 2.046 10 L HA 0.070 4.410 4.340 0.000 0.000 0.208 10 L C 2.432 179.270 176.870 -0.053 0.000 1.077 10 L CA 2.565 57.381 54.840 -0.040 0.000 0.747 10 L CB -1.220 40.826 42.059 -0.022 0.000 0.896 10 L HN 0.856 nan 8.230 nan 0.000 0.432 11 A N -0.730 122.075 122.820 -0.026 0.000 1.902 11 A HA -0.233 4.087 4.320 0.000 0.000 0.217 11 A C 2.149 179.714 177.584 -0.031 0.000 1.181 11 A CA 1.848 53.867 52.037 -0.030 0.000 0.623 11 A CB -0.656 18.332 19.000 -0.019 0.000 0.818 11 A HN 0.627 nan 8.150 nan 0.000 0.443 12 E N -0.156 120.045 120.200 0.001 0.000 2.110 12 E HA -0.149 4.201 4.350 0.000 0.000 0.193 12 E C 1.955 178.525 176.600 -0.051 0.000 0.988 12 E CA 1.072 57.476 56.400 0.008 0.000 0.804 12 E CB -0.304 29.489 29.700 0.155 0.000 0.745 12 E HN 0.623 nan 8.360 nan 0.000 0.458 13 L N 0.790 121.966 121.223 -0.078 0.000 2.017 13 L HA -0.248 4.093 4.340 0.000 0.000 0.208 13 L C 2.560 179.327 176.870 -0.172 0.000 1.073 13 L CA 1.367 56.083 54.840 -0.207 0.000 0.745 13 L CB -0.378 41.422 42.059 -0.432 0.000 0.894 13 L HN 0.168 nan 8.230 nan 0.000 0.432 14 Q N -0.343 119.379 119.800 -0.130 0.000 2.170 14 Q HA -0.245 4.095 4.340 0.000 0.000 0.203 14 Q C 1.904 177.856 176.000 -0.080 0.000 0.976 14 Q CA 1.273 57.019 55.803 -0.095 0.000 0.858 14 Q CB -0.047 28.647 28.738 -0.074 0.000 0.907 14 Q HN 0.583 nan 8.270 nan 0.000 0.433 15 Q N -0.921 118.831 119.800 -0.081 0.000 2.482 15 Q HA 0.071 4.411 4.340 0.000 0.000 0.209 15 Q C 0.792 176.737 176.000 -0.092 0.000 0.961 15 Q CA 0.468 56.225 55.803 -0.076 0.000 0.945 15 Q CB 0.498 29.193 28.738 -0.072 0.000 1.012 15 Q HN 0.504 nan 8.270 nan 0.000 0.515 16 G N 0.489 109.225 108.800 -0.106 0.000 2.143 16 G HA2 -0.263 3.697 3.960 0.000 0.000 0.249 16 G HA3 -0.263 3.697 3.960 0.000 0.000 0.249 16 G C -0.024 174.790 174.900 -0.144 0.000 0.981 16 G CA -0.228 44.809 45.100 -0.105 0.000 0.665 16 G HN 0.250 nan 8.290 nan 0.000 0.528 17 L N -0.219 120.869 121.223 -0.226 0.000 2.421 17 L HA 0.503 4.844 4.340 0.000 0.000 0.263 17 L C 1.442 178.093 176.870 -0.365 0.000 1.122 17 L CA -0.781 53.792 54.840 -0.445 0.000 0.804 17 L CB 0.505 42.122 42.059 -0.737 0.000 1.150 17 L HN 0.411 nan 8.230 nan 0.000 0.457 18 H N 0.628 119.716 119.070 0.031 0.000 2.820 18 H HA -0.216 4.340 4.556 0.000 0.000 0.295 18 H C 1.256 176.629 175.328 0.075 0.000 1.187 18 H CA 0.812 56.916 56.048 0.094 0.000 1.144 18 H CB -1.463 28.425 29.762 0.210 0.000 1.354 18 H HN 0.708 nan 8.280 nan 0.000 0.395 19 Q N 0.130 119.979 119.800 0.082 0.000 2.096 19 Q HA -0.171 4.170 4.340 0.000 0.000 0.208 19 Q C 1.589 177.647 176.000 0.096 0.000 0.993 19 Q CA 2.132 57.977 55.803 0.070 0.000 0.862 19 Q CB 0.051 28.803 28.738 0.023 0.000 0.915 19 Q HN 0.455 nan 8.270 nan 0.000 0.416 20 D N -0.057 120.399 120.400 0.093 0.000 2.123 20 D HA -0.115 4.525 4.640 0.000 0.000 0.200 20 D C 1.708 178.068 176.300 0.101 0.000 0.976 20 D CA 1.007 55.052 54.000 0.075 0.000 0.831 20 D CB -0.019 40.820 40.800 0.066 0.000 0.974 20 D HN 0.207 nan 8.370 nan 0.000 0.469 21 E N -0.137 120.168 120.200 0.175 0.000 2.077 21 E HA -0.114 4.236 4.350 0.000 0.000 0.193 21 E C 1.753 178.516 176.600 0.272 0.000 0.989 21 E CA 0.436 56.985 56.400 0.248 0.000 0.800 21 E CB -0.257 29.659 29.700 0.361 0.000 0.746 21 E HN 0.174 nan 8.360 nan 0.000 0.452 22 F N 1.450 121.367 119.950 -0.055 0.000 2.075 22 F HA -0.151 4.376 4.527 0.000 0.000 0.297 22 F C 2.388 178.028 175.800 -0.267 0.000 1.113 22 F CA 1.728 59.417 58.000 -0.519 0.000 1.218 22 F CB -0.187 38.376 39.000 -0.728 0.000 0.984 22 F HN -0.158 nan 8.300 nan 0.000 0.472 23 R N 0.182 120.589 120.500 -0.155 0.000 2.083 23 R HA -0.181 4.160 4.340 0.000 0.000 0.237 23 R C 2.435 178.646 176.300 -0.148 0.000 1.137 23 R CA 1.872 57.863 56.100 -0.182 0.000 0.951 23 R CB -0.269 29.998 30.300 -0.055 0.000 0.851 23 R HN 0.247 nan 8.270 nan 0.000 0.434 24 R N -0.294 120.169 120.500 -0.061 0.000 2.092 24 R HA -0.127 4.213 4.340 0.000 0.000 0.231 24 R C 2.631 178.913 176.300 -0.030 0.000 1.119 24 R CA 1.307 57.391 56.100 -0.028 0.000 0.970 24 R CB -0.699 29.612 30.300 0.018 0.000 0.864 24 R HN 0.384 nan 8.270 nan 0.000 0.440 25 C N 1.055 120.343 119.300 -0.021 0.000 2.398 25 C HA -0.110 4.351 4.460 0.000 0.000 0.276 25 C C 2.429 177.386 174.990 -0.055 0.000 1.222 25 C CA 0.919 59.949 59.018 0.020 0.000 1.746 25 C CB -0.981 26.841 27.740 0.137 0.000 2.039 25 C HN 0.455 nan 8.230 nan 0.000 0.470 26 L N 0.426 121.508 121.223 -0.236 0.000 2.046 26 L HA -0.121 4.219 4.340 0.000 0.000 0.208 26 L C 3.042 179.862 176.870 -0.083 0.000 1.077 26 L CA 2.081 56.804 54.840 -0.194 0.000 0.747 26 L CB -0.855 40.982 42.059 -0.370 0.000 0.896 26 L HN 0.425 nan 8.230 nan 0.000 0.432 27 R N 0.013 120.463 120.500 -0.083 0.000 2.073 27 R HA -0.137 4.204 4.340 0.000 0.000 0.229 27 R C 1.439 177.722 176.300 -0.029 0.000 1.120 27 R CA 1.765 57.836 56.100 -0.048 0.000 0.967 27 R CB 0.043 30.315 30.300 -0.046 0.000 0.862 27 R HN 0.310 nan 8.270 nan 0.000 0.436 28 D N -0.659 119.730 120.400 -0.018 0.000 2.355 28 D HA 0.029 4.669 4.640 0.000 0.000 0.206 28 D C 1.094 177.395 176.300 0.002 0.000 1.010 28 D CA 0.839 54.834 54.000 -0.008 0.000 0.875 28 D CB 0.528 41.329 40.800 0.001 0.000 0.966 28 D HN 0.260 nan 8.370 nan 0.000 0.512 29 K N -1.081 119.334 120.400 0.024 0.000 2.412 29 K HA 0.274 4.594 4.320 0.000 0.000 0.201 29 K C 1.179 177.822 176.600 0.072 0.000 1.275 29 K CA 0.597 56.914 56.287 0.049 0.000 0.910 29 K CB 1.181 33.734 32.500 0.088 0.000 1.346 29 K HN -0.024 nan 8.250 nan 0.000 0.490 30 G N 2.584 111.443 108.800 0.099 0.000 2.153 30 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 30 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 30 G C -0.067 174.943 174.900 0.182 0.000 0.994 30 G CA 0.990 46.168 45.100 0.129 0.000 0.698 30 G HN 0.305 nan 8.290 nan 0.000 0.521 31 L N -3.047 118.309 121.223 0.222 0.000 2.469 31 L HA 1.007 5.347 4.340 0.000 0.000 0.256 31 L C -0.529 176.492 176.870 0.252 0.000 1.006 31 L CA -1.668 53.228 54.840 0.094 0.000 0.832 31 L CB 1.985 44.115 42.059 0.118 0.000 1.421 31 L HN 0.721 nan 8.230 nan 0.000 0.410 32 F N -1.724 118.218 119.950 -0.013 0.000 2.769 32 F HA 0.597 5.124 4.527 0.000 0.000 0.313 32 F C -1.878 173.866 175.800 -0.094 0.000 1.146 32 F CA -1.182 56.855 58.000 0.063 0.000 0.934 32 F CB 0.547 39.763 39.000 0.360 0.000 1.283 32 F HN 0.457 nan 8.300 nan 0.000 0.443 33 Y N 1.744 122.171 120.300 0.211 0.000 2.301 33 Y HA 0.637 5.187 4.550 0.001 0.000 0.325 33 Y C -0.336 175.731 175.900 0.279 0.000 1.203 33 Y CA -0.575 57.580 58.100 0.093 0.000 1.255 33 Y CB 1.559 40.016 38.460 -0.004 0.000 1.232 33 Y HN 0.691 nan 8.280 nan 0.000 0.501 34 L N 3.560 124.974 121.223 0.318 0.000 2.376 34 L HA 0.528 4.868 4.340 0.000 0.000 0.275 34 L C -0.119 176.837 176.870 0.143 0.000 0.987 34 L CA -0.261 54.752 54.840 0.288 0.000 0.828 34 L CB 1.315 43.546 42.059 0.287 0.000 1.249 34 L HN 0.779 nan 8.230 nan 0.000 0.409 35 T N -0.490 114.129 114.554 0.108 0.000 2.923 35 T HA 0.483 4.833 4.350 0.000 0.000 0.281 35 T C -0.286 174.432 174.700 0.031 0.000 0.995 35 T CA -0.405 61.721 62.100 0.043 0.000 0.985 35 T CB 1.077 69.953 68.868 0.012 0.000 1.114 35 T HN 0.620 nan 8.240 nan 0.000 0.548 36 D N -0.649 119.756 120.400 0.007 0.000 2.746 36 D HA -0.142 4.498 4.640 0.000 0.000 0.236 36 D C 0.779 177.074 176.300 -0.009 0.000 1.129 36 D CA 0.981 54.979 54.000 -0.002 0.000 0.691 36 D CB -1.878 38.923 40.800 0.001 0.000 1.077 36 D HN 0.935 nan 8.370 nan 0.000 0.432 37 C N -2.950 116.341 119.300 -0.014 0.000 3.365 37 C HA 0.697 5.158 4.460 0.000 0.000 0.266 37 C C 1.692 176.650 174.990 -0.052 0.000 1.631 37 C CA 0.424 59.423 59.018 -0.032 0.000 1.789 37 C CB 0.019 27.746 27.740 -0.023 0.000 3.088 37 C HN 0.861 nan 8.230 nan 0.000 0.547 38 G N 1.720 110.495 108.800 -0.042 0.000 2.160 38 G HA2 -0.230 3.730 3.960 0.000 0.000 0.251 38 G HA3 -0.230 3.730 3.960 0.000 0.000 0.251 38 G C -0.148 174.725 174.900 -0.046 0.000 1.008 38 G CA 0.541 45.613 45.100 -0.046 0.000 0.724 38 G HN 0.722 nan 8.290 nan 0.000 0.514 39 L N 2.311 123.514 121.223 -0.034 0.000 2.825 39 L HA 0.314 4.655 4.340 0.000 0.000 0.236 39 L C 1.083 177.963 176.870 0.018 0.000 1.301 39 L CA -0.177 54.653 54.840 -0.016 0.000 0.977 39 L CB 0.387 42.425 42.059 -0.035 0.000 1.300 39 L HN 0.327 nan 8.230 nan 0.000 0.486 40 T N -4.774 109.789 114.554 0.015 0.000 2.919 40 T HA 0.057 4.407 4.350 0.000 0.000 0.302 40 T C 0.918 175.645 174.700 0.045 0.000 1.031 40 T CA -0.738 61.376 62.100 0.023 0.000 1.127 40 T CB 1.414 70.286 68.868 0.007 0.000 0.952 40 T HN 0.185 nan 8.240 nan 0.000 0.540 41 D N 1.411 121.851 120.400 0.067 0.000 2.203 41 D HA -0.181 4.459 4.640 0.000 0.000 0.199 41 D C 2.325 178.644 176.300 0.032 0.000 0.997 41 D CA 1.955 56.008 54.000 0.087 0.000 0.863 41 D CB -0.762 40.113 40.800 0.125 0.000 0.928 41 D HN 0.885 nan 8.370 nan 0.000 0.458 42 T N -0.567 113.994 114.554 0.011 0.000 2.653 42 T HA -0.270 4.080 4.350 0.000 0.000 0.268 42 T C 1.776 176.443 174.700 -0.055 0.000 1.035 42 T CA 1.760 63.848 62.100 -0.020 0.000 1.154 42 T CB -0.118 68.736 68.868 -0.023 0.000 0.862 42 T HN 0.114 nan 8.240 nan 0.000 0.441 43 E N 0.052 120.223 120.200 -0.048 0.000 2.072 43 E HA -0.038 4.313 4.350 0.000 0.000 0.190 43 E C 2.289 178.764 176.600 -0.209 0.000 0.982 43 E CA 1.049 57.395 56.400 -0.090 0.000 0.803 43 E CB -0.315 29.381 29.700 -0.008 0.000 0.755 43 E HN 0.511 nan 8.360 nan 0.000 0.453 44 L N 1.926 123.079 121.223 -0.118 0.000 2.129 44 L HA -0.206 4.134 4.340 0.000 0.000 0.212 44 L C 2.120 178.834 176.870 -0.259 0.000 1.087 44 L CA 1.815 56.525 54.840 -0.216 0.000 0.757 44 L CB -0.289 41.796 42.059 0.044 0.000 0.896 44 L HN -0.049 nan 8.230 nan 0.000 0.434 45 K N -1.303 119.000 120.400 -0.162 0.000 2.001 45 K HA -0.146 4.174 4.320 0.000 0.000 0.208 45 K C 2.333 178.805 176.600 -0.214 0.000 1.048 45 K CA 1.360 57.563 56.287 -0.141 0.000 0.932 45 K CB -0.236 32.215 32.500 -0.082 0.000 0.715 45 K HN 0.392 nan 8.250 nan 0.000 0.437 46 S N 0.178 115.732 115.700 -0.243 0.000 2.359 46 S HA -0.199 4.271 4.470 0.000 0.000 0.223 46 S C 1.940 176.307 174.600 -0.389 0.000 1.039 46 S CA 1.565 59.608 58.200 -0.262 0.000 1.042 46 S CB -0.268 62.783 63.200 -0.249 0.000 0.915 46 S HN 0.458 nan 8.310 nan 0.000 0.439 47 A N 1.131 123.559 122.820 -0.654 0.000 1.877 47 A HA -0.115 4.205 4.320 0.000 0.000 0.216 47 A C 2.071 179.256 177.584 -0.665 0.000 1.186 47 A CA 2.011 53.416 52.037 -1.054 0.000 0.620 47 A CB -0.714 17.017 19.000 -2.114 0.000 0.822 47 A HN 0.626 nan 8.150 nan 0.000 0.443 48 K N -0.397 119.652 120.400 -0.585 0.000 2.009 48 K HA -0.224 4.097 4.320 0.000 0.000 0.210 48 K C 1.505 177.965 176.600 -0.234 0.000 1.049 48 K CA 1.863 57.918 56.287 -0.386 0.000 0.929 48 K CB -0.293 32.161 32.500 -0.078 0.000 0.714 48 K HN 0.371 nan 8.250 nan 0.000 0.440 49 D N 0.801 121.094 120.400 -0.179 0.000 2.106 49 D HA -0.193 4.448 4.640 0.000 0.000 0.191 49 D C 1.865 178.100 176.300 -0.108 0.000 0.997 49 D CA 1.053 54.985 54.000 -0.114 0.000 0.834 49 D CB -0.259 40.486 40.800 -0.092 0.000 0.956 49 D HN 0.176 nan 8.370 nan 0.000 0.448 50 L N 0.504 121.649 121.223 -0.131 0.000 2.156 50 L HA -0.012 4.329 4.340 0.000 0.000 0.208 50 L C 2.196 179.036 176.870 -0.049 0.000 1.095 50 L CA 0.995 55.795 54.840 -0.068 0.000 0.770 50 L CB -0.514 41.496 42.059 -0.081 0.000 0.914 50 L HN -0.112 nan 8.230 nan 0.000 0.439 51 V N -0.536 119.268 119.914 -0.184 0.000 2.427 51 V HA -0.247 3.874 4.120 0.000 0.000 0.248 51 V C 2.393 178.217 176.094 -0.449 0.000 1.051 51 V CA 1.823 63.898 62.300 -0.374 0.000 1.048 51 V CB -0.123 31.303 31.823 -0.662 0.000 0.666 51 V HN 0.429 nan 8.190 nan 0.000 0.456 52 I N 0.022 120.426 120.570 -0.277 0.000 2.439 52 I HA -0.153 4.017 4.170 0.000 0.000 0.251 52 I C 2.130 178.234 176.117 -0.022 0.000 1.139 52 I CA 1.891 63.059 61.300 -0.220 0.000 1.438 52 I CB -0.309 37.541 38.000 -0.249 0.000 1.085 52 I HN 0.392 nan 8.210 nan 0.000 0.427 53 D N 0.419 120.850 120.400 0.051 0.000 2.269 53 D HA -0.201 4.439 4.640 0.000 0.000 0.208 53 D C 1.902 178.344 176.300 0.237 0.000 0.963 53 D CA 0.795 54.917 54.000 0.204 0.000 0.864 53 D CB 0.065 40.940 40.800 0.125 0.000 0.936 53 D HN 0.232 nan 8.370 nan 0.000 0.505 54 F N -0.351 119.597 119.950 -0.003 0.000 2.187 54 F HA 0.007 4.534 4.527 0.001 0.000 0.295 54 F C 1.620 177.476 175.800 0.094 0.000 1.091 54 F CA 0.827 58.814 58.000 -0.022 0.000 1.308 54 F CB -0.223 38.686 39.000 -0.151 0.000 1.030 54 F HN -0.113 nan 8.300 nan 0.000 0.487 55 F N 1.187 121.165 119.950 0.047 0.000 2.134 55 F HA -0.150 4.377 4.527 0.000 0.000 0.299 55 F C 2.515 178.303 175.800 -0.020 0.000 1.097 55 F CA 1.374 59.419 58.000 0.075 0.000 1.264 55 F CB -1.071 38.079 39.000 0.251 0.000 1.001 55 F HN 0.039 nan 8.300 nan 0.000 0.479 56 E N -1.236 119.044 120.200 0.133 0.000 2.170 56 E HA -0.074 4.277 4.350 0.000 0.000 0.191 56 E C 1.467 177.828 176.600 -0.399 0.000 0.981 56 E CA 0.902 57.221 56.400 -0.134 0.000 0.830 56 E CB -0.191 29.389 29.700 -0.201 0.000 0.775 56 E HN 0.534 nan 8.360 nan 0.000 0.470 57 H N -0.952 118.099 119.070 -0.032 0.000 2.784 57 H HA 0.288 4.844 4.556 0.000 0.000 0.273 57 H C 0.638 175.869 175.328 -0.162 0.000 1.112 57 H CA 0.114 56.121 56.048 -0.068 0.000 1.162 57 H CB 0.772 30.522 29.762 -0.021 0.000 1.586 57 H HN -0.063 nan 8.280 nan 0.000 0.548 58 G N 1.679 110.305 108.800 -0.289 0.000 2.390 58 G HA2 0.259 4.220 3.960 0.000 0.000 0.270 58 G HA3 0.259 4.220 3.960 0.000 0.000 0.270 58 G C 0.516 175.205 174.900 -0.353 0.000 1.211 58 G CA -0.251 44.536 45.100 -0.523 0.000 0.842 58 G HN 0.252 nan 8.290 nan 0.000 0.519 59 S N 1.092 116.662 115.700 -0.217 0.000 2.617 59 S HA 0.130 4.600 4.470 0.000 0.000 0.259 59 S C 1.183 175.664 174.600 -0.197 0.000 1.301 59 S CA -0.107 58.002 58.200 -0.151 0.000 0.984 59 S CB 1.531 64.683 63.200 -0.079 0.000 0.954 59 S HN 0.696 nan 8.310 nan 0.000 0.572 60 E N 0.632 120.752 120.200 -0.134 0.000 2.110 60 E HA -0.155 4.196 4.350 0.000 0.000 0.193 60 E C 2.162 178.704 176.600 -0.098 0.000 0.988 60 E CA 1.251 57.579 56.400 -0.119 0.000 0.804 60 E CB -0.497 29.164 29.700 -0.065 0.000 0.745 60 E HN 0.811 nan 8.360 nan 0.000 0.458 61 A N 0.972 123.751 122.820 -0.067 0.000 1.969 61 A HA -0.165 4.155 4.320 0.000 0.000 0.218 61 A C 1.883 179.448 177.584 -0.032 0.000 1.169 61 A CA 1.282 53.295 52.037 -0.039 0.000 0.635 61 A CB -0.297 18.689 19.000 -0.025 0.000 0.810 61 A HN 0.244 nan 8.150 nan 0.000 0.445 62 E N -0.248 119.925 120.200 -0.046 0.000 2.107 62 E HA -0.137 4.213 4.350 0.000 0.000 0.191 62 E C 2.006 178.638 176.600 0.053 0.000 0.982 62 E CA 1.122 57.535 56.400 0.022 0.000 0.809 62 E CB -0.086 29.644 29.700 0.049 0.000 0.756 62 E HN 0.563 nan 8.360 nan 0.000 0.459 63 K N 0.672 120.983 120.400 -0.149 0.000 2.025 63 K HA -0.129 4.191 4.320 0.000 0.000 0.207 63 K C 2.249 178.806 176.600 -0.073 0.000 1.049 63 K CA 0.982 57.093 56.287 -0.294 0.000 0.933 63 K CB -0.087 31.951 32.500 -0.770 0.000 0.714 63 K HN -0.072 nan 8.250 nan 0.000 0.438 64 R N 0.828 121.302 120.500 -0.043 0.000 2.117 64 R HA -0.154 4.187 4.340 0.000 0.000 0.243 64 R C 2.009 178.327 176.300 0.030 0.000 1.143 64 R CA 1.567 57.678 56.100 0.019 0.000 0.968 64 R CB -0.247 30.054 30.300 0.003 0.000 0.863 64 R HN 0.203 nan 8.270 nan 0.000 0.444 65 A N 0.227 123.058 122.820 0.019 0.000 2.121 65 A HA -0.047 4.273 4.320 0.000 0.000 0.218 65 A C 1.612 179.199 177.584 0.006 0.000 1.154 65 A CA 1.323 53.366 52.037 0.011 0.000 0.679 65 A CB -0.011 18.992 19.000 0.005 0.000 0.795 65 A HN 0.329 nan 8.150 nan 0.000 0.458 66 V N -3.761 116.172 119.914 0.033 0.000 3.085 66 V HA 0.318 4.439 4.120 0.000 0.000 0.345 66 V C -0.020 176.140 176.094 0.110 0.000 1.397 66 V CA -0.095 62.219 62.300 0.024 0.000 1.165 66 V CB -0.432 31.364 31.823 -0.044 0.000 1.153 66 V HN 0.118 nan 8.190 nan 0.000 0.495 67 T N 1.758 116.381 114.554 0.115 0.000 2.771 67 T HA 0.490 4.840 4.350 0.000 0.000 0.281 67 T C 0.427 175.155 174.700 0.047 0.000 0.982 67 T CA 0.004 62.185 62.100 0.135 0.000 0.978 67 T CB 1.470 70.457 68.868 0.198 0.000 0.930 67 T HN 0.470 nan 8.240 nan 0.000 0.447 68 S N 4.495 120.203 115.700 0.013 0.000 2.579 68 S HA 0.142 4.612 4.470 0.000 0.000 0.275 68 S C -0.940 173.661 174.600 0.001 0.000 1.345 68 S CA -1.026 57.168 58.200 -0.010 0.000 1.031 68 S CB 0.453 63.633 63.200 -0.032 0.000 0.892 68 S HN 0.597 nan 8.310 nan 0.000 0.529 69 P HA 0.028 nan 4.420 nan 0.000 0.233 69 P C -0.008 177.290 177.300 -0.005 0.000 1.167 69 P CA 0.565 63.664 63.100 -0.001 0.000 0.770 69 P CB -0.261 31.437 31.700 -0.004 0.000 0.837 70 V N -2.473 117.435 119.914 -0.011 0.000 2.555 70 V HA 0.542 4.662 4.120 0.000 0.000 0.302 70 V C -2.639 173.443 176.094 -0.020 0.000 1.038 70 V CA -2.692 59.599 62.300 -0.015 0.000 0.887 70 V CB 1.613 33.426 31.823 -0.016 0.000 0.991 70 V HN -0.191 nan 8.190 nan 0.000 0.434 71 P HA 0.226 nan 4.420 nan 0.000 0.225 71 P C 0.667 177.942 177.300 -0.041 0.000 1.830 71 P CA -0.059 63.022 63.100 -0.032 0.000 1.051 71 P CB 0.127 31.809 31.700 -0.030 0.000 1.929 72 T N -3.684 110.845 114.554 -0.043 0.000 3.060 72 T HA 0.156 4.506 4.350 0.000 0.000 0.249 72 T C 1.140 175.810 174.700 -0.051 0.000 1.079 72 T CA -0.171 61.904 62.100 -0.042 0.000 1.013 72 T CB -0.506 68.340 68.868 -0.035 0.000 0.975 72 T HN 0.122 nan 8.240 nan 0.000 0.518 73 M N 0.092 119.652 119.600 -0.067 0.000 2.751 73 M HA -0.234 4.246 4.480 0.000 0.000 0.199 73 M C 1.289 177.542 176.300 -0.078 0.000 0.550 73 M CA 0.613 55.867 55.300 -0.076 0.000 0.640 73 M CB -1.106 31.460 32.600 -0.057 0.000 2.351 73 M HN 0.406 nan 8.290 nan 0.000 0.613 74 R N 0.651 121.098 120.500 -0.089 0.000 2.090 74 R HA 0.106 4.446 4.340 0.000 0.000 0.219 74 R C 0.361 176.565 176.300 -0.159 0.000 1.100 74 R CA 0.830 56.869 56.100 -0.102 0.000 0.991 74 R CB 0.600 30.849 30.300 -0.085 0.000 0.893 74 R HN 0.190 nan 8.270 nan 0.000 0.443 75 R N -0.410 119.979 120.500 -0.185 0.000 2.621 75 R HA 0.376 4.716 4.340 0.000 0.000 0.284 75 R C -0.269 175.855 176.300 -0.294 0.000 0.998 75 R CA 0.172 56.109 56.100 -0.271 0.000 0.895 75 R CB 1.694 31.857 30.300 -0.229 0.000 1.195 75 R HN 0.457 nan 8.270 nan 0.000 0.450 76 G N 2.097 110.593 108.800 -0.506 0.000 2.584 76 G HA2 -0.290 3.671 3.960 0.000 0.000 0.229 76 G HA3 -0.290 3.671 3.960 0.000 0.000 0.229 76 G C -0.961 173.852 174.900 -0.145 0.000 1.320 76 G CA -0.181 44.717 45.100 -0.337 0.000 0.891 76 G HN 0.472 nan 8.290 nan 0.000 0.573 77 F N 1.735 121.707 119.950 0.035 0.000 2.384 77 F HA 0.687 5.215 4.527 0.000 0.000 0.338 77 F C 0.456 176.315 175.800 0.098 0.000 1.103 77 F CA 0.426 58.551 58.000 0.208 0.000 1.157 77 F CB 1.836 41.041 39.000 0.341 0.000 1.167 77 F HN 0.583 nan 8.300 nan 0.000 0.529 78 T N 4.394 118.460 114.554 -0.813 0.000 2.928 78 T HA 0.494 4.844 4.350 0.000 0.000 0.296 78 T C -0.189 173.917 174.700 -0.991 0.000 1.000 78 T CA -0.620 61.087 62.100 -0.656 0.000 0.989 78 T CB 1.337 70.019 68.868 -0.310 0.000 1.005 78 T HN 0.921 nan 8.240 nan 0.000 0.442 79 G N 2.893 111.296 108.800 -0.662 0.000 2.353 79 G HA2 0.630 4.591 3.960 0.000 0.000 0.284 79 G HA3 0.630 4.591 3.960 0.000 0.000 0.284 79 G C -0.904 173.865 174.900 -0.217 0.000 1.172 79 G CA -0.240 44.651 45.100 -0.347 0.000 0.854 79 G HN 0.562 nan 8.290 nan 0.000 0.485 98 S N 0.090 115.646 115.700 -0.240 0.000 2.618 98 S HA 0.935 5.405 4.470 0.000 0.000 0.277 98 S C -1.064 173.259 174.600 -0.463 0.000 1.138 98 S CA -0.772 57.132 58.200 -0.493 0.000 0.844 98 S CB 2.504 65.175 63.200 -0.881 0.000 1.127 98 S HN 0.727 nan 8.310 nan 0.000 0.474 99 M N 1.136 120.377 119.600 -0.599 0.000 2.535 99 M HA 0.618 5.098 4.480 0.000 0.000 0.314 99 M C -1.114 174.817 176.300 -0.614 0.000 1.153 99 M CA -0.553 54.292 55.300 -0.760 0.000 0.924 99 M CB 2.238 34.173 32.600 -1.109 0.000 1.710 99 M HN 0.858 nan 8.290 nan 0.000 0.451 100 C N 2.003 121.074 119.300 -0.382 0.000 2.707 100 C HA 0.744 5.204 4.460 0.000 0.000 0.313 100 C C -1.676 173.544 174.990 0.384 0.000 1.209 100 C CA -0.424 58.630 59.018 0.059 0.000 1.635 100 C CB 1.631 29.332 27.740 -0.065 0.000 2.206 100 C HN 0.847 nan 8.230 nan 0.000 0.485 101 Y N 2.884 123.441 120.300 0.429 0.000 2.346 101 Y HA 0.628 5.178 4.550 0.001 0.000 0.332 101 Y C -0.256 175.750 175.900 0.177 0.000 0.985 101 Y CA -0.070 58.188 58.100 0.264 0.000 1.112 101 Y CB 1.665 40.183 38.460 0.096 0.000 1.170 101 Y HN 0.740 nan 8.280 nan 0.000 0.447 102 S N 6.731 122.041 115.700 -0.650 0.000 2.568 102 S HA 0.795 5.265 4.470 0.000 0.000 0.302 102 S C -0.854 173.430 174.600 -0.527 0.000 1.082 102 S CA -0.837 57.140 58.200 -0.371 0.000 1.009 102 S CB 1.543 64.608 63.200 -0.225 0.000 1.069 102 S HN 0.708 nan 8.310 nan 0.000 0.500 103 M N 1.202 120.693 119.600 -0.181 0.000 2.520 103 M HA 0.599 5.080 4.480 0.000 0.000 0.283 103 M C 0.022 176.195 176.300 -0.212 0.000 1.237 103 M CA -0.599 54.592 55.300 -0.182 0.000 0.885 103 M CB 2.586 35.235 32.600 0.082 0.000 1.727 103 M HN 0.866 nan 8.290 nan 0.000 0.468 104 G N -0.180 108.366 108.800 -0.424 0.000 3.085 104 G HA2 0.453 4.413 3.960 0.000 0.000 0.264 104 G HA3 0.453 4.413 3.960 0.000 0.000 0.264 104 G C 0.453 174.865 174.900 -0.813 0.000 1.206 104 G CA 0.197 44.990 45.100 -0.511 0.000 0.809 104 G HN 0.678 nan 8.290 nan 0.000 0.592 105 T N -2.382 111.950 114.554 -0.371 0.000 3.055 105 T HA 0.516 4.866 4.350 0.000 0.000 0.265 105 T C 0.815 175.452 174.700 -0.105 0.000 1.111 105 T CA 1.485 63.480 62.100 -0.174 0.000 1.118 105 T CB -0.056 68.846 68.868 0.057 0.000 0.909 105 T HN 1.549 nan 8.240 nan 0.000 0.501 106 A N 0.286 123.031 122.820 -0.125 0.000 2.557 106 A HA 0.565 4.885 4.320 0.000 0.000 0.292 106 A C -0.866 176.657 177.584 -0.103 0.000 1.139 106 A CA -0.217 51.783 52.037 -0.062 0.000 0.665 106 A CB 0.289 19.280 19.000 -0.016 0.000 1.285 106 A HN 0.093 nan 8.150 nan 0.000 0.433 107 D N 0.223 120.580 120.400 -0.073 0.000 2.772 107 D HA -0.128 4.513 4.640 0.000 0.000 0.233 107 D C -0.258 175.930 176.300 -0.186 0.000 1.143 107 D CA 1.127 55.066 54.000 -0.101 0.000 0.700 107 D CB -1.088 39.662 40.800 -0.085 0.000 1.076 107 D HN 0.520 nan 8.370 nan 0.000 0.430 108 N N 0.145 118.693 118.700 -0.254 0.000 2.493 108 N HA 0.489 5.229 4.740 0.000 0.000 0.275 108 N C 0.431 175.599 175.510 -0.571 0.000 1.186 108 N CA -0.115 52.629 53.050 -0.510 0.000 0.978 108 N CB 1.004 39.036 38.487 -0.759 0.000 1.184 108 N HN 0.155 nan 8.380 nan 0.000 0.487 109 L N 1.835 122.667 121.223 -0.652 0.000 2.342 109 L HA 0.482 4.823 4.340 0.000 0.000 0.276 109 L C -1.099 175.490 176.870 -0.468 0.000 0.997 109 L CA -0.554 54.023 54.840 -0.439 0.000 0.838 109 L CB 0.611 42.531 42.059 -0.233 0.000 1.224 109 L HN 0.275 nan 8.230 nan 0.000 0.416 110 F N 2.712 122.574 119.950 -0.146 0.000 2.482 110 F HA 0.588 5.115 4.527 0.000 0.000 0.331 110 F C -1.956 173.523 175.800 -0.535 0.000 1.115 110 F CA -2.542 55.247 58.000 -0.351 0.000 0.955 110 F CB 1.263 40.194 39.000 -0.115 0.000 1.136 110 F HN 0.247 nan 8.300 nan 0.000 0.452 111 P HA 0.228 nan 4.420 nan 0.000 0.269 111 P C 0.117 177.216 177.300 -0.335 0.000 1.215 111 P CA 0.456 63.102 63.100 -0.757 0.000 0.780 111 P CB 0.887 31.673 31.700 -1.523 0.000 0.898 112 S N 0.356 115.960 115.700 -0.160 0.000 3.704 112 S HA -0.160 4.310 4.470 0.000 0.000 0.630 112 S C 1.100 175.685 174.600 -0.025 0.000 2.383 112 S CA 0.768 58.934 58.200 -0.057 0.000 3.461 112 S CB -1.883 61.301 63.200 -0.027 0.000 0.276 112 S HN 0.677 nan 8.310 nan 0.000 1.191 113 G N -0.103 108.694 108.800 -0.003 0.000 2.834 113 G HA2 0.351 4.311 3.960 0.000 0.000 0.204 113 G HA3 0.351 4.311 3.960 0.000 0.000 0.204 113 G C 0.683 175.585 174.900 0.003 0.000 1.176 113 G CA 1.061 46.158 45.100 -0.004 0.000 0.818 113 G HN 0.682 nan 8.290 nan 0.000 0.638 114 D N -0.134 120.279 120.400 0.021 0.000 2.348 114 D HA 0.104 4.744 4.640 0.000 0.000 0.211 114 D C 1.707 178.030 176.300 0.039 0.000 0.998 114 D CA -0.307 53.698 54.000 0.008 0.000 0.873 114 D CB 0.041 40.837 40.800 -0.006 0.000 0.925 114 D HN 0.138 nan 8.370 nan 0.000 0.524 115 F N 2.078 121.974 119.950 -0.090 0.000 2.065 115 F HA -0.235 4.292 4.527 0.000 0.000 0.298 115 F C 2.217 177.977 175.800 -0.067 0.000 1.112 115 F CA 1.827 59.787 58.000 -0.067 0.000 1.212 115 F CB -0.135 38.743 39.000 -0.203 0.000 0.975 115 F HN -0.054 nan 8.300 nan 0.000 0.476 116 E N -0.071 120.167 120.200 0.062 0.000 2.070 116 E HA -0.283 4.067 4.350 0.000 0.000 0.197 116 E C 2.426 178.862 176.600 -0.274 0.000 1.004 116 E CA 1.781 57.866 56.400 -0.525 0.000 0.805 116 E CB -0.173 29.039 29.700 -0.814 0.000 0.744 116 E HN 0.437 nan 8.360 nan 0.000 0.451 117 R N -0.023 120.394 120.500 -0.139 0.000 2.070 117 R HA -0.116 4.225 4.340 0.000 0.000 0.233 117 R C 2.585 178.853 176.300 -0.054 0.000 1.137 117 R CA 1.671 57.721 56.100 -0.085 0.000 0.945 117 R CB -0.401 29.860 30.300 -0.064 0.000 0.845 117 R HN 0.294 nan 8.270 nan 0.000 0.430 118 I N -0.930 119.595 120.570 -0.074 0.000 2.179 118 I HA -0.274 3.896 4.170 0.000 0.000 0.242 118 I C 1.927 177.952 176.117 -0.153 0.000 1.088 118 I CA 1.420 62.633 61.300 -0.146 0.000 1.357 118 I CB -0.197 37.670 38.000 -0.222 0.000 1.051 118 I HN 0.247 nan 8.210 nan 0.000 0.409 119 W N 0.606 121.794 121.300 -0.187 0.000 2.476 119 W HA -0.105 4.555 4.660 0.000 0.000 0.281 119 W C 2.730 179.389 176.519 0.234 0.000 1.230 119 W CA 1.206 58.553 57.345 0.003 0.000 1.287 119 W CB -0.682 28.738 29.460 -0.068 0.000 1.108 119 W HN -0.010 nan 8.180 nan 0.000 0.567 120 T N -0.398 114.340 114.554 0.307 0.000 2.746 120 T HA -0.302 4.048 4.350 0.000 0.000 0.267 120 T C 1.665 176.516 174.700 0.251 0.000 1.039 120 T CA 1.747 64.017 62.100 0.284 0.000 1.142 120 T CB -0.412 68.529 68.868 0.121 0.000 0.866 120 T HN 0.215 nan 8.240 nan 0.000 0.444 121 Q N -0.498 119.383 119.800 0.134 0.000 2.084 121 Q HA -0.181 4.160 4.340 0.000 0.000 0.202 121 Q C 2.136 178.196 176.000 0.101 0.000 0.978 121 Q CA 1.435 57.292 55.803 0.089 0.000 0.844 121 Q CB -0.280 28.470 28.738 0.021 0.000 0.898 121 Q HN 0.630 nan 8.270 nan 0.000 0.426 122 Y N 0.172 120.426 120.300 -0.076 0.000 2.145 122 Y HA -0.262 4.288 4.550 0.001 0.000 0.286 122 Y C 1.826 177.728 175.900 0.004 0.000 1.145 122 Y CA 1.796 59.802 58.100 -0.157 0.000 1.148 122 Y CB -0.765 37.414 38.460 -0.468 0.000 0.981 122 Y HN 0.287 nan 8.280 nan 0.000 0.507 123 F N 1.163 121.120 119.950 0.012 0.000 2.120 123 F HA -0.260 4.267 4.527 0.000 0.000 0.300 123 F C 2.013 177.845 175.800 0.054 0.000 1.095 123 F CA 2.318 60.367 58.000 0.082 0.000 1.249 123 F CB -0.469 38.711 39.000 0.301 0.000 0.995 123 F HN 0.062 nan 8.300 nan 0.000 0.480 124 D N 0.077 120.583 120.400 0.176 0.000 2.117 124 D HA -0.147 4.494 4.640 0.000 0.000 0.197 124 D C 2.407 178.640 176.300 -0.112 0.000 0.987 124 D CA 1.216 55.271 54.000 0.091 0.000 0.829 124 D CB -0.382 40.507 40.800 0.149 0.000 0.961 124 D HN 0.345 nan 8.370 nan 0.000 0.460 125 R N 0.284 120.694 120.500 -0.150 0.000 2.105 125 R HA -0.088 4.252 4.340 0.000 0.000 0.239 125 R C 2.270 178.360 176.300 -0.350 0.000 1.135 125 R CA 0.932 56.909 56.100 -0.205 0.000 0.967 125 R CB -0.069 30.140 30.300 -0.152 0.000 0.861 125 R HN 0.299 nan 8.270 nan 0.000 0.442 126 Q N -0.608 118.862 119.800 -0.550 0.000 2.123 126 Q HA -0.155 4.185 4.340 0.000 0.000 0.199 126 Q C 1.865 177.210 176.000 -1.092 0.000 0.966 126 Q CA 1.056 56.349 55.803 -0.851 0.000 0.845 126 Q CB -0.217 27.889 28.738 -1.053 0.000 0.907 126 Q HN 0.371 nan 8.270 nan 0.000 0.439 127 Y N 1.922 121.572 120.300 -1.084 0.000 2.263 127 Y HA -0.117 4.433 4.550 0.000 0.000 0.292 127 Y C 2.167 177.830 175.900 -0.395 0.000 1.130 127 Y CA 1.198 58.849 58.100 -0.747 0.000 1.179 127 Y CB -0.375 37.807 38.460 -0.463 0.000 0.998 127 Y HN 0.009 nan 8.280 nan 0.000 0.532 128 T N 0.533 114.905 114.554 -0.303 0.000 2.777 128 T HA -0.119 4.232 4.350 0.000 0.000 0.266 128 T C 2.164 176.731 174.700 -0.223 0.000 1.040 128 T CA 1.469 63.409 62.100 -0.267 0.000 1.141 128 T CB -0.623 68.133 68.868 -0.186 0.000 0.868 128 T HN 0.400 nan 8.240 nan 0.000 0.444 129 A N 1.813 124.486 122.820 -0.245 0.000 1.902 129 A HA -0.101 4.219 4.320 0.000 0.000 0.217 129 A C 2.597 180.089 177.584 -0.153 0.000 1.181 129 A CA 2.182 54.108 52.037 -0.185 0.000 0.623 129 A CB -0.961 17.920 19.000 -0.198 0.000 0.818 129 A HN 0.597 nan 8.150 nan 0.000 0.443 130 S N 0.005 115.569 115.700 -0.225 0.000 2.368 130 S HA -0.221 4.250 4.470 0.000 0.000 0.225 130 S C 2.055 176.650 174.600 -0.008 0.000 1.030 130 S CA 1.377 59.517 58.200 -0.099 0.000 0.999 130 S CB -0.500 62.645 63.200 -0.092 0.000 0.844 130 S HN 0.600 nan 8.310 nan 0.000 0.459 131 R N 1.368 121.831 120.500 -0.061 0.000 2.081 131 R HA 0.091 4.431 4.340 0.000 0.000 0.235 131 R C 2.823 179.106 176.300 -0.029 0.000 1.131 131 R CA 1.269 57.334 56.100 -0.059 0.000 0.960 131 R CB -0.832 29.356 30.300 -0.187 0.000 0.856 131 R HN 0.594 nan 8.270 nan 0.000 0.436 132 A N 0.482 123.269 122.820 -0.055 0.000 1.877 132 A HA -0.143 4.178 4.320 0.000 0.000 0.216 132 A C 2.280 179.870 177.584 0.010 0.000 1.186 132 A CA 1.554 53.571 52.037 -0.033 0.000 0.620 132 A CB -0.716 18.249 19.000 -0.058 0.000 0.822 132 A HN 0.219 nan 8.150 nan 0.000 0.443 133 V N -0.415 119.525 119.914 0.043 0.000 2.453 133 V HA -0.077 4.043 4.120 0.000 0.000 0.247 133 V C 2.771 178.974 176.094 0.181 0.000 1.048 133 V CA 2.004 64.381 62.300 0.129 0.000 1.049 133 V CB -0.573 31.375 31.823 0.209 0.000 0.672 133 V HN 0.594 nan 8.190 nan 0.000 0.457 134 A N -0.168 122.742 122.820 0.148 0.000 1.930 134 A HA -0.223 4.097 4.320 0.000 0.000 0.217 134 A C 2.367 180.046 177.584 0.159 0.000 1.175 134 A CA 1.856 53.998 52.037 0.176 0.000 0.627 134 A CB -0.645 18.453 19.000 0.163 0.000 0.815 134 A HN 0.545 nan 8.150 nan 0.000 0.443 135 R N -0.431 120.134 120.500 0.108 0.000 2.105 135 R HA -0.149 4.191 4.340 0.000 0.000 0.239 135 R C 1.792 178.138 176.300 0.076 0.000 1.135 135 R CA 1.598 57.747 56.100 0.081 0.000 0.967 135 R CB -0.124 30.199 30.300 0.039 0.000 0.861 135 R HN 0.463 nan 8.270 nan 0.000 0.442 136 E N -0.094 120.153 120.200 0.077 0.000 2.152 136 E HA -0.110 4.240 4.350 0.000 0.000 0.192 136 E C 2.056 178.795 176.600 0.233 0.000 0.983 136 E CA 0.883 57.327 56.400 0.074 0.000 0.818 136 E CB -0.090 29.561 29.700 -0.083 0.000 0.758 136 E HN 0.197 nan 8.360 nan 0.000 0.467 137 V N 1.559 121.636 119.914 0.272 0.000 2.307 137 V HA -0.225 3.895 4.120 0.000 0.000 0.245 137 V C 2.517 178.680 176.094 0.115 0.000 1.045 137 V CA 1.288 63.721 62.300 0.221 0.000 1.024 137 V CB -0.550 31.390 31.823 0.195 0.000 0.651 137 V HN 0.173 nan 8.190 nan 0.000 0.449 138 L N -0.374 120.909 121.223 0.100 0.000 2.017 138 L HA -0.197 4.143 4.340 0.000 0.000 0.208 138 L C 2.736 179.630 176.870 0.040 0.000 1.073 138 L CA 1.955 56.824 54.840 0.049 0.000 0.745 138 L CB -0.674 41.407 42.059 0.036 0.000 0.894 138 L HN 0.231 nan 8.230 nan 0.000 0.432 139 R N 0.347 120.879 120.500 0.053 0.000 2.091 139 R HA -0.182 4.158 4.340 0.000 0.000 0.238 139 R C 2.286 178.611 176.300 0.041 0.000 1.136 139 R CA 1.491 57.613 56.100 0.037 0.000 0.959 139 R CB -0.255 30.062 30.300 0.028 0.000 0.856 139 R HN 0.364 nan 8.270 nan 0.000 0.437 140 A N -0.192 122.674 122.820 0.076 0.000 2.067 140 A HA -0.111 4.209 4.320 0.000 0.000 0.219 140 A C 1.838 179.434 177.584 0.021 0.000 1.158 140 A CA 1.793 53.876 52.037 0.076 0.000 0.661 140 A CB -0.369 18.733 19.000 0.171 0.000 0.801 140 A HN 0.600 nan 8.150 nan 0.000 0.452 141 T N -5.160 109.401 114.554 0.011 0.000 3.054 141 T HA 0.428 4.779 4.350 0.000 0.000 0.255 141 T C 1.179 175.878 174.700 -0.001 0.000 1.035 141 T CA 0.935 63.032 62.100 -0.005 0.000 0.941 141 T CB 0.087 68.948 68.868 -0.012 0.000 1.026 141 T HN 1.620 nan 8.240 nan 0.000 0.533 142 G N 1.534 110.337 108.800 0.004 0.000 2.249 142 G HA2 -0.235 3.725 3.960 0.000 0.000 0.273 142 G HA3 -0.235 3.725 3.960 0.000 0.000 0.273 142 G C 0.010 174.908 174.900 -0.003 0.000 1.036 142 G CA 0.287 45.388 45.100 0.002 0.000 0.824 142 G HN 0.681 nan 8.290 nan 0.000 0.504 143 T N 0.064 114.614 114.554 -0.008 0.000 2.767 143 T HA 0.504 4.854 4.350 0.000 0.000 0.288 143 T C -0.018 174.663 174.700 -0.031 0.000 0.963 143 T CA -0.119 61.968 62.100 -0.023 0.000 1.019 143 T CB 1.852 70.697 68.868 -0.039 0.000 0.923 143 T HN 0.411 nan 8.240 nan 0.000 0.468 144 E N 4.531 124.715 120.200 -0.027 0.000 2.101 144 E HA 0.404 4.755 4.350 0.000 0.000 0.260 144 E C -2.461 174.118 176.600 -0.035 0.000 0.897 144 E CA -2.082 54.305 56.400 -0.022 0.000 0.744 144 E CB 0.509 30.209 29.700 -0.001 0.000 1.140 144 E HN 0.248 nan 8.360 nan 0.000 0.419 145 P HA 0.023 nan 4.420 nan 0.000 0.268 145 P C -0.721 176.607 177.300 0.046 0.000 1.208 145 P CA -0.173 62.885 63.100 -0.070 0.000 0.777 145 P CB 0.497 32.030 31.700 -0.279 0.000 0.875 146 D N 0.905 121.362 120.400 0.096 0.000 2.531 146 D HA 0.241 4.881 4.640 0.000 0.000 0.239 146 D C 1.365 177.740 176.300 0.126 0.000 1.144 146 D CA 1.644 55.693 54.000 0.082 0.000 0.869 146 D CB -0.322 40.503 40.800 0.043 0.000 1.160 146 D HN 0.653 nan 8.370 nan 0.000 0.484 147 G N 2.147 111.004 108.800 0.094 0.000 2.195 147 G HA2 0.018 3.978 3.960 0.000 0.000 0.246 147 G HA3 0.018 3.978 3.960 0.000 0.000 0.246 147 G C 0.754 175.721 174.900 0.110 0.000 0.984 147 G CA 0.075 45.241 45.100 0.109 0.000 0.633 147 G HN 1.710 nan 8.290 nan 0.000 0.525 148 G N -2.451 106.408 108.800 0.099 0.000 2.663 148 G HA2 0.171 4.132 3.960 0.000 0.000 0.686 148 G HA3 0.171 4.132 3.960 0.000 0.000 0.686 148 G C 0.683 175.656 174.900 0.122 0.000 1.246 148 G CA 0.073 45.225 45.100 0.087 0.000 0.795 148 G HN 1.260 nan 8.290 nan 0.000 0.627 149 V N 0.813 120.784 119.914 0.096 0.000 2.261 149 V HA -0.122 3.999 4.120 0.000 0.000 0.246 149 V C 2.690 178.886 176.094 0.169 0.000 1.047 149 V CA 2.740 65.117 62.300 0.128 0.000 1.015 149 V CB -0.463 31.409 31.823 0.082 0.000 0.642 149 V HN 0.760 nan 8.190 nan 0.000 0.446 150 E N 0.225 120.492 120.200 0.113 0.000 2.152 150 E HA -0.090 4.260 4.350 0.000 0.000 0.192 150 E C 2.305 178.969 176.600 0.108 0.000 0.983 150 E CA 1.335 57.789 56.400 0.090 0.000 0.818 150 E CB -0.478 29.254 29.700 0.053 0.000 0.758 150 E HN 0.564 nan 8.360 nan 0.000 0.467 151 A N 0.741 123.641 122.820 0.132 0.000 1.969 151 A HA -0.148 4.173 4.320 0.000 0.000 0.218 151 A C 2.010 179.703 177.584 0.182 0.000 1.169 151 A CA 0.879 53.000 52.037 0.140 0.000 0.635 151 A CB -0.698 18.389 19.000 0.144 0.000 0.810 151 A HN 0.255 nan 8.150 nan 0.000 0.445 152 F N 0.610 120.602 119.950 0.071 0.000 2.134 152 F HA -0.097 4.430 4.527 0.000 0.000 0.299 152 F C 1.713 177.523 175.800 0.017 0.000 1.097 152 F CA 1.674 59.699 58.000 0.042 0.000 1.264 152 F CB -0.157 38.853 39.000 0.017 0.000 1.001 152 F HN 0.132 nan 8.300 nan 0.000 0.479 153 L N -0.428 120.795 121.223 0.000 0.000 2.418 153 L HA -0.013 4.327 4.340 0.000 0.000 0.218 153 L C 0.236 177.093 176.870 -0.022 0.000 1.125 153 L CA 0.451 55.241 54.840 -0.084 0.000 0.835 153 L CB -0.601 41.472 42.059 0.023 0.000 0.953 153 L HN 0.018 nan 8.230 nan 0.000 0.454 154 D N 0.699 121.113 120.400 0.024 0.000 2.483 154 D HA 0.181 4.822 4.640 0.000 0.000 0.220 154 D C 0.176 176.536 176.300 0.100 0.000 1.173 154 D CA -0.374 53.681 54.000 0.092 0.000 0.964 154 D CB 0.208 41.057 40.800 0.081 0.000 1.046 154 D HN 0.280 nan 8.370 nan 0.000 0.517 155 C N 2.018 121.406 119.300 0.147 0.000 4.197 155 C HA 0.764 5.225 4.460 0.000 0.000 0.295 155 C C 0.295 175.297 174.990 0.021 0.000 4.338 155 C CA -0.731 58.301 59.018 0.024 0.000 1.690 155 C CB 0.578 28.239 27.740 -0.131 0.000 5.072 155 C HN 0.441 nan 8.230 nan 0.000 0.532 156 E N 2.129 122.275 120.200 -0.090 0.000 3.786 156 E HA 0.467 4.818 4.350 0.000 0.000 0.215 156 E C -2.589 173.831 176.600 -0.300 0.000 1.188 156 E CA -1.695 54.599 56.400 -0.177 0.000 1.248 156 E CB 0.337 29.930 29.700 -0.178 0.000 1.260 156 E HN 0.608 nan 8.360 nan 0.000 0.426 157 P HA 0.169 nan 4.420 nan 0.000 0.272 157 P C -0.854 176.213 177.300 -0.388 0.000 1.230 157 P CA -0.573 62.272 63.100 -0.425 0.000 0.788 157 P CB 1.188 32.535 31.700 -0.589 0.000 0.949 158 L N 2.316 123.254 121.223 -0.476 0.000 2.470 158 L HA 0.524 4.865 4.340 0.000 0.000 0.268 158 L C -1.682 174.998 176.870 -0.316 0.000 0.964 158 L CA -0.922 53.763 54.840 -0.257 0.000 0.839 158 L CB 1.760 43.750 42.059 -0.115 0.000 1.276 158 L HN 0.167 nan 8.230 nan 0.000 0.403 159 L N 5.088 126.265 121.223 -0.077 0.000 2.313 159 L HA 0.692 5.032 4.340 0.000 0.000 0.283 159 L C -0.954 176.036 176.870 0.200 0.000 1.013 159 L CA -0.064 54.847 54.840 0.119 0.000 0.816 159 L CB 1.259 43.620 42.059 0.503 0.000 1.236 159 L HN 0.669 nan 8.230 nan 0.000 0.419 160 R N 4.894 125.516 120.500 0.202 0.000 2.480 160 R HA 0.427 4.767 4.340 0.000 0.000 0.306 160 R C -1.645 174.886 176.300 0.386 0.000 0.958 160 R CA -0.587 55.659 56.100 0.244 0.000 0.861 160 R CB 1.996 32.386 30.300 0.148 0.000 1.171 160 R HN 0.586 nan 8.270 nan 0.000 0.445 161 F N 3.171 123.355 119.950 0.390 0.000 2.426 161 F HA 0.435 4.963 4.527 0.000 0.000 0.348 161 F C -0.176 175.876 175.800 0.420 0.000 1.124 161 F CA -0.690 57.600 58.000 0.485 0.000 1.008 161 F CB 0.993 40.423 39.000 0.718 0.000 1.139 161 F HN 0.301 nan 8.300 nan 0.000 0.452 162 R N 5.064 125.550 120.500 -0.023 0.000 2.562 162 R HA 0.447 4.787 4.340 0.000 0.000 0.298 162 R C -2.190 174.102 176.300 -0.014 0.000 0.961 162 R CA -0.688 55.409 56.100 -0.005 0.000 0.881 162 R CB 1.385 31.639 30.300 -0.077 0.000 1.159 162 R HN 0.697 nan 8.270 nan 0.000 0.450 163 Y N 4.237 124.422 120.300 -0.192 0.000 2.442 163 Y HA 0.464 5.014 4.550 0.000 0.000 0.344 163 Y C -1.793 173.909 175.900 -0.330 0.000 0.976 163 Y CA -1.241 56.834 58.100 -0.042 0.000 1.040 163 Y CB 0.972 39.626 38.460 0.323 0.000 1.228 163 Y HN 0.541 nan 8.280 nan 0.000 0.451 180 M N 1.290 120.966 119.600 0.126 0.000 2.165 180 M HA 0.627 5.107 4.480 0.000 0.000 0.283 180 M C -1.143 175.257 176.300 0.166 0.000 0.978 180 M CA -1.356 54.035 55.300 0.152 0.000 0.948 180 M CB 1.633 34.364 32.600 0.220 0.000 1.599 180 M HN 0.196 nan 8.290 nan 0.000 0.450 181 A N 6.006 128.889 122.820 0.104 0.000 2.366 181 A HA 0.724 5.045 4.320 0.000 0.000 0.249 181 A C -2.438 175.221 177.584 0.125 0.000 1.084 181 A CA -0.999 51.069 52.037 0.052 0.000 0.794 181 A CB -0.711 18.297 19.000 0.014 0.000 1.034 181 A HN 0.639 nan 8.150 nan 0.000 0.491 182 P HA 0.184 nan 4.420 nan 0.000 0.264 182 P C -0.559 176.803 177.300 0.103 0.000 1.193 182 P CA 0.851 63.992 63.100 0.070 0.000 0.763 182 P CB 0.293 32.020 31.700 0.044 0.000 0.810 183 H N 1.131 120.152 119.070 -0.083 0.000 2.990 183 H HA 0.445 5.001 4.556 0.000 0.000 0.336 183 H C -1.366 173.827 175.328 -0.225 0.000 1.306 183 H CA -0.887 55.079 56.048 -0.136 0.000 1.118 183 H CB 0.681 30.333 29.762 -0.184 0.000 1.856 183 H HN 0.396 nan 8.280 nan 0.000 0.538 184 Y N -0.492 119.709 120.300 -0.165 0.000 2.549 184 Y HA 0.568 5.119 4.550 0.000 0.000 0.339 184 Y C -0.866 175.133 175.900 0.165 0.000 1.053 184 Y CA -1.307 56.706 58.100 -0.146 0.000 1.105 184 Y CB 0.792 39.236 38.460 -0.026 0.000 1.258 184 Y HN 0.382 nan 8.280 nan 0.000 0.478 185 D N 1.420 122.043 120.400 0.372 0.000 2.225 185 D HA 0.304 4.944 4.640 0.000 0.000 0.249 185 D C 0.391 176.884 176.300 0.321 0.000 1.052 185 D CA -0.308 53.904 54.000 0.353 0.000 0.909 185 D CB 1.752 42.842 40.800 0.482 0.000 1.186 185 D HN 0.728 nan 8.370 nan 0.000 0.431 186 L N 0.836 122.183 121.223 0.206 0.000 2.628 186 L HA 0.066 4.406 4.340 0.000 0.000 0.229 186 L C 0.980 178.025 176.870 0.291 0.000 1.137 186 L CA -0.044 54.961 54.840 0.275 0.000 0.909 186 L CB -0.309 41.846 42.059 0.161 0.000 1.137 186 L HN 0.264 nan 8.230 nan 0.000 0.470 187 S N -0.830 115.019 115.700 0.248 0.000 2.617 187 S HA 0.101 4.572 4.470 0.000 0.000 0.259 187 S C 0.912 175.643 174.600 0.219 0.000 1.301 187 S CA -0.543 57.785 58.200 0.215 0.000 0.984 187 S CB 1.324 64.705 63.200 0.301 0.000 0.954 187 S HN 0.146 nan 8.310 nan 0.000 0.572 188 M N 1.336 121.024 119.600 0.146 0.000 2.062 188 M HA 0.114 4.595 4.480 0.000 0.000 0.259 188 M C 0.347 176.764 176.300 0.195 0.000 1.076 188 M CA 1.891 57.289 55.300 0.163 0.000 1.122 188 M CB -0.647 32.008 32.600 0.092 0.000 1.312 188 M HN 0.845 nan 8.290 nan 0.000 0.412 189 V N -3.515 116.512 119.914 0.188 0.000 3.078 189 V HA 0.751 4.871 4.120 0.000 0.000 0.311 189 V C -0.818 175.407 176.094 0.218 0.000 1.138 189 V CA -0.681 61.732 62.300 0.188 0.000 1.007 189 V CB 1.631 33.540 31.823 0.144 0.000 1.045 189 V HN 0.208 nan 8.190 nan 0.000 0.432 190 T N 3.840 118.508 114.554 0.189 0.000 2.841 190 T HA 0.727 5.077 4.350 0.000 0.000 0.285 190 T C -0.939 173.768 174.700 0.013 0.000 0.991 190 T CA -0.221 61.980 62.100 0.168 0.000 0.966 190 T CB 1.217 70.249 68.868 0.273 0.000 0.962 190 T HN 0.595 nan 8.240 nan 0.000 0.438 191 L N 3.819 125.049 121.223 0.012 0.000 2.295 191 L HA 0.623 4.963 4.340 0.000 0.000 0.285 191 L C -0.387 176.430 176.870 -0.088 0.000 1.035 191 L CA -0.271 54.518 54.840 -0.086 0.000 0.806 191 L CB 1.100 43.103 42.059 -0.094 0.000 1.214 191 L HN 0.615 nan 8.230 nan 0.000 0.426 192 I N 2.976 123.455 120.570 -0.152 0.000 2.468 192 I HA 0.356 4.526 4.170 0.000 0.000 0.285 192 I C -0.516 175.576 176.117 -0.041 0.000 1.039 192 I CA -0.494 60.746 61.300 -0.101 0.000 1.074 192 I CB 1.722 39.616 38.000 -0.178 0.000 1.228 192 I HN 0.538 nan 8.210 nan 0.000 0.436 193 Q N 5.871 125.703 119.800 0.053 0.000 2.282 193 Q HA 0.551 4.891 4.340 0.000 0.000 0.260 193 Q C -1.183 174.904 176.000 0.145 0.000 0.964 193 Q CA -0.783 55.095 55.803 0.124 0.000 0.880 193 Q CB 2.450 31.300 28.738 0.187 0.000 1.286 193 Q HN 0.528 nan 8.270 nan 0.000 0.445 194 Q N -0.357 119.557 119.800 0.189 0.000 2.587 194 Q HA 0.554 4.894 4.340 0.000 0.000 0.293 194 Q C -0.856 175.229 176.000 0.142 0.000 1.083 194 Q CA -1.086 54.811 55.803 0.156 0.000 0.792 194 Q CB 1.223 30.038 28.738 0.128 0.000 1.484 194 Q HN 0.589 nan 8.270 nan 0.000 0.446 195 T N -1.179 113.410 114.554 0.059 0.000 2.845 195 T HA 0.609 4.960 4.350 0.000 0.000 0.288 195 T C -1.939 172.725 174.700 -0.060 0.000 0.980 195 T CA -1.427 60.635 62.100 -0.062 0.000 1.071 195 T CB 0.430 69.307 68.868 0.016 0.000 0.941 195 T HN 0.444 nan 8.240 nan 0.000 0.487 202 V N 6.252 125.707 119.914 -0.765 0.000 2.293 202 V HA 0.228 4.348 4.120 0.000 0.000 0.275 202 V C 0.758 176.247 176.094 -1.010 0.000 1.021 202 V CA 0.397 62.317 62.300 -0.632 0.000 0.815 202 V CB 0.804 32.477 31.823 -0.250 0.000 1.025 202 V HN 0.922 nan 8.190 nan 0.000 0.448 203 S N 4.753 119.891 115.700 -0.936 0.000 2.387 203 S HA 0.034 4.504 4.470 0.000 0.000 0.226 203 S C 0.716 175.178 174.600 -0.230 0.000 1.026 203 S CA 0.446 58.340 58.200 -0.510 0.000 0.972 203 S CB -0.104 63.064 63.200 -0.052 0.000 0.814 203 S HN 0.491 nan 8.310 nan 0.000 0.477 204 L N 2.356 123.487 121.223 -0.153 0.000 2.319 204 L HA 0.456 4.796 4.340 0.000 0.000 0.280 204 L C -0.482 176.351 176.870 -0.062 0.000 1.099 204 L CA 0.177 54.983 54.840 -0.055 0.000 0.828 204 L CB 0.892 42.971 42.059 0.033 0.000 1.150 204 L HN 0.322 nan 8.230 nan 0.000 0.442 205 Q N 3.683 123.434 119.800 -0.081 0.000 2.421 205 Q HA 0.877 5.218 4.340 0.000 0.000 0.280 205 Q C -1.451 174.739 176.000 0.316 0.000 1.085 205 Q CA -1.008 54.835 55.803 0.067 0.000 0.807 205 Q CB 2.264 31.025 28.738 0.037 0.000 1.405 205 Q HN 0.814 nan 8.270 nan 0.000 0.419 206 A N 0.915 123.926 122.820 0.318 0.000 2.498 206 A HA 0.427 4.747 4.320 0.000 0.000 0.298 206 A C -1.121 176.283 177.584 -0.300 0.000 1.075 206 A CA -0.635 51.484 52.037 0.136 0.000 0.714 206 A CB 1.723 20.831 19.000 0.180 0.000 1.299 206 A HN 0.646 nan 8.150 nan 0.000 0.407 207 E N 1.328 121.064 120.200 -0.774 0.000 2.265 207 E HA 0.364 4.715 4.350 0.000 0.000 0.272 207 E C -1.256 175.172 176.600 -0.287 0.000 1.067 207 E CA 0.310 56.255 56.400 -0.758 0.000 0.900 207 E CB 0.367 29.646 29.700 -0.702 0.000 1.017 207 E HN 0.360 nan 8.360 nan 0.000 0.431 208 V N 3.099 122.905 119.914 -0.181 0.000 2.577 208 V HA 0.379 4.499 4.120 0.000 0.000 0.303 208 V C 0.856 176.916 176.094 -0.058 0.000 1.042 208 V CA -0.257 61.997 62.300 -0.076 0.000 0.872 208 V CB 1.528 33.341 31.823 -0.016 0.000 0.998 208 V HN 0.862 nan 8.190 nan 0.000 0.423 209 G N 3.100 111.872 108.800 -0.047 0.000 2.258 209 G HA2 0.067 4.027 3.960 0.000 0.000 0.274 209 G HA3 0.067 4.027 3.960 0.000 0.000 0.274 209 G C 1.148 176.026 174.900 -0.037 0.000 1.021 209 G CA 0.870 45.951 45.100 -0.032 0.000 0.798 209 G HN 2.462 nan 8.290 nan 0.000 0.507 210 G N -2.831 105.930 108.800 -0.065 0.000 2.157 210 G HA2 0.352 4.312 3.960 0.000 0.000 0.239 210 G HA3 0.352 4.312 3.960 0.000 0.000 0.239 210 G C 0.427 175.304 174.900 -0.037 0.000 0.982 210 G CA 1.018 46.086 45.100 -0.053 0.000 0.650 210 G HN 2.443 nan 8.290 nan 0.000 0.527 211 A N -0.840 121.948 122.820 -0.054 0.000 2.572 211 A HA 0.810 5.130 4.320 0.000 0.000 0.295 211 A C -0.665 176.917 177.584 -0.003 0.000 1.072 211 A CA -0.776 51.271 52.037 0.018 0.000 0.691 211 A CB 1.020 20.054 19.000 0.058 0.000 1.291 211 A HN 0.716 nan 8.150 nan 0.000 0.404 212 F N 1.255 121.255 119.950 0.084 0.000 2.443 212 F HA 0.479 5.007 4.527 0.000 0.000 0.353 212 F C 0.946 176.794 175.800 0.080 0.000 1.101 212 F CA 0.996 59.065 58.000 0.115 0.000 1.226 212 F CB 1.618 40.756 39.000 0.231 0.000 1.140 212 F HN 0.461 nan 8.300 nan 0.000 0.557 213 T N 2.995 117.666 114.554 0.196 0.000 2.861 213 T HA 0.244 4.594 4.350 0.000 0.000 0.287 213 T C -0.939 173.826 174.700 0.108 0.000 1.003 213 T CA -1.052 61.121 62.100 0.121 0.000 0.977 213 T CB 1.176 70.088 68.868 0.073 0.000 0.996 213 T HN 0.278 nan 8.240 nan 0.000 0.448 214 D N 2.197 122.639 120.400 0.071 0.000 2.443 214 D HA 0.159 4.799 4.640 0.000 0.000 0.239 214 D C -0.153 176.182 176.300 0.059 0.000 1.136 214 D CA 0.136 54.156 54.000 0.034 0.000 0.879 214 D CB 0.908 41.711 40.800 0.005 0.000 1.195 214 D HN 0.372 nan 8.370 nan 0.000 0.443 215 L N 3.355 124.605 121.223 0.045 0.000 2.495 215 L HA 0.251 4.591 4.340 0.000 0.000 0.248 215 L C -2.366 174.564 176.870 0.100 0.000 1.229 215 L CA -1.688 53.204 54.840 0.087 0.000 0.942 215 L CB 1.412 43.476 42.059 0.009 0.000 1.242 215 L HN 0.043 nan 8.230 nan 0.000 0.484 216 P HA 0.018 nan 4.420 nan 0.000 0.276 216 P C -0.587 176.801 177.300 0.147 0.000 1.244 216 P CA -0.339 62.816 63.100 0.091 0.000 0.801 216 P CB 0.463 32.188 31.700 0.041 0.000 1.006 217 Y N 1.933 122.260 120.300 0.046 0.000 2.904 217 Y HA -0.017 4.533 4.550 0.000 0.000 0.336 217 Y C 0.168 176.067 175.900 -0.003 0.000 1.263 217 Y CA 0.615 58.744 58.100 0.048 0.000 1.547 217 Y CB 0.298 38.779 38.460 0.035 0.000 1.272 217 Y HN 0.179 nan 8.280 nan 0.000 0.596 218 R N 8.642 128.652 120.500 -0.817 0.000 2.388 218 R HA 0.218 4.558 4.340 0.000 0.000 0.314 218 R C -1.906 173.708 176.300 -1.143 0.000 0.959 218 R CA -2.109 53.474 56.100 -0.863 0.000 0.851 218 R CB 1.526 31.462 30.300 -0.607 0.000 1.168 218 R HN 0.534 nan 8.270 nan 0.000 0.472 219 P HA -0.207 nan 4.420 nan 0.000 0.216 219 P C 0.108 177.288 177.300 -0.200 0.000 1.151 219 P CA 1.540 64.332 63.100 -0.515 0.000 0.953 219 P CB 0.352 31.955 31.700 -0.160 0.000 0.789 220 D N -1.240 119.068 120.400 -0.154 0.000 2.755 220 D HA 0.475 5.115 4.640 0.000 0.000 0.257 220 D C -0.137 176.132 176.300 -0.051 0.000 1.291 220 D CA -0.117 53.850 54.000 -0.054 0.000 0.836 220 D CB -0.103 40.680 40.800 -0.029 0.000 1.059 220 D HN 0.107 nan 8.370 nan 0.000 0.486 221 A N -0.359 122.413 122.820 -0.080 0.000 2.413 221 A HA 0.719 5.039 4.320 0.000 0.000 0.307 221 A C -0.801 176.813 177.584 0.049 0.000 1.087 221 A CA -0.701 51.335 52.037 -0.002 0.000 0.750 221 A CB 1.995 21.001 19.000 0.010 0.000 1.296 221 A HN 0.050 nan 8.150 nan 0.000 0.423 222 V N 1.743 121.693 119.914 0.061 0.000 2.667 222 V HA 0.641 4.761 4.120 0.000 0.000 0.308 222 V C -0.909 175.146 176.094 -0.066 0.000 1.048 222 V CA -0.755 61.550 62.300 0.008 0.000 0.928 222 V CB 1.548 33.347 31.823 -0.039 0.000 1.004 222 V HN 0.961 nan 8.190 nan 0.000 0.444 223 L N 6.877 127.958 121.223 -0.237 0.000 2.276 223 L HA 0.622 4.962 4.340 0.000 0.000 0.286 223 L C -0.619 175.892 176.870 -0.599 0.000 1.061 223 L CA 0.370 54.861 54.840 -0.582 0.000 0.807 223 L CB 1.466 43.086 42.059 -0.733 0.000 1.177 223 L HN 0.471 nan 8.230 nan 0.000 0.429 224 V N 5.847 125.319 119.914 -0.738 0.000 2.417 224 V HA 0.438 4.558 4.120 0.000 0.000 0.291 224 V C -0.527 175.144 176.094 -0.706 0.000 1.024 224 V CA -0.411 61.458 62.300 -0.718 0.000 0.861 224 V CB 1.144 32.397 31.823 -0.951 0.000 0.985 224 V HN 0.493 nan 8.190 nan 0.000 0.436 225 F N 2.469 122.227 119.950 -0.320 0.000 2.436 225 F HA 0.492 5.019 4.527 0.000 0.000 0.340 225 F C 0.628 176.378 175.800 -0.084 0.000 1.113 225 F CA -1.015 56.858 58.000 -0.213 0.000 1.022 225 F CB 1.163 40.050 39.000 -0.188 0.000 1.128 225 F HN 0.384 nan 8.300 nan 0.000 0.466 226 C N 2.564 121.970 119.300 0.176 0.000 2.601 226 C HA 0.645 5.105 4.460 0.000 0.000 0.409 226 C C 1.054 176.184 174.990 0.232 0.000 1.293 226 C CA -0.391 58.738 59.018 0.186 0.000 2.101 226 C CB -0.184 27.655 27.740 0.165 0.000 2.639 226 C HN 0.985 nan 8.230 nan 0.000 0.592 227 G N 0.928 109.882 108.800 0.256 0.000 2.887 227 G HA2 0.538 4.499 3.960 0.000 0.000 0.277 227 G HA3 0.538 4.499 3.960 0.000 0.000 0.277 227 G C 0.765 175.859 174.900 0.322 0.000 1.346 227 G CA 0.197 45.483 45.100 0.311 0.000 1.058 227 G HN 0.906 nan 8.290 nan 0.000 0.535 228 A N -0.687 122.391 122.820 0.431 0.000 2.019 228 A HA 0.022 4.343 4.320 0.000 0.000 0.219 228 A C 2.148 180.011 177.584 0.465 0.000 1.164 228 A CA 1.087 53.444 52.037 0.534 0.000 0.644 228 A CB -0.332 19.155 19.000 0.811 0.000 0.805 228 A HN 0.422 nan 8.150 nan 0.000 0.449 229 I N -0.315 120.479 120.570 0.374 0.000 2.439 229 I HA -0.154 4.017 4.170 0.000 0.000 0.251 229 I C 2.846 179.085 176.117 0.204 0.000 1.139 229 I CA 1.150 62.611 61.300 0.267 0.000 1.438 229 I CB -1.524 36.610 38.000 0.223 0.000 1.085 229 I HN 0.360 nan 8.210 nan 0.000 0.427 230 A N 0.845 123.793 122.820 0.213 0.000 1.883 230 A HA -0.207 4.114 4.320 0.000 0.000 0.217 230 A C 2.433 180.103 177.584 0.142 0.000 1.186 230 A CA 2.493 54.630 52.037 0.168 0.000 0.624 230 A CB -1.072 18.028 19.000 0.167 0.000 0.822 230 A HN 0.392 nan 8.150 nan 0.000 0.444 231 T N 0.094 114.759 114.554 0.185 0.000 2.684 231 T HA -0.157 4.193 4.350 0.000 0.000 0.267 231 T C 1.847 176.667 174.700 0.199 0.000 1.036 231 T CA 1.577 63.786 62.100 0.182 0.000 1.148 231 T CB -0.419 68.584 68.868 0.226 0.000 0.863 231 T HN 0.308 nan 8.240 nan 0.000 0.436 232 L N 1.105 122.443 121.223 0.192 0.000 1.976 232 L HA 0.025 4.366 4.340 0.000 0.000 0.209 232 L C 2.557 179.435 176.870 0.014 0.000 1.071 232 L CA 1.518 56.322 54.840 -0.059 0.000 0.746 232 L CB -1.000 40.735 42.059 -0.540 0.000 0.890 232 L HN 0.114 nan 8.230 nan 0.000 0.432 233 V N -0.455 119.509 119.914 0.084 0.000 2.515 233 V HA -0.215 3.905 4.120 0.000 0.000 0.250 233 V C 2.305 178.411 176.094 0.021 0.000 1.058 233 V CA 2.112 64.465 62.300 0.088 0.000 1.064 233 V CB -0.570 31.190 31.823 -0.105 0.000 0.675 233 V HN 0.843 nan 8.190 nan 0.000 0.461 234 T N -2.587 111.981 114.554 0.024 0.000 3.169 234 T HA 0.277 4.627 4.350 0.000 0.000 0.250 234 T C 1.356 176.070 174.700 0.024 0.000 1.111 234 T CA 0.606 62.714 62.100 0.014 0.000 1.010 234 T CB -0.022 68.855 68.868 0.015 0.000 0.984 234 T HN 1.318 nan 8.240 nan 0.000 0.537 235 G N 0.727 109.549 108.800 0.038 0.000 2.249 235 G HA2 0.121 4.082 3.960 0.000 0.000 0.273 235 G HA3 0.121 4.082 3.960 0.000 0.000 0.273 235 G C 0.984 175.909 174.900 0.041 0.000 1.036 235 G CA 0.231 45.355 45.100 0.039 0.000 0.824 235 G HN 1.824 nan 8.290 nan 0.000 0.504 236 G N -1.713 107.120 108.800 0.056 0.000 2.141 236 G HA2 -0.261 3.699 3.960 0.000 0.000 0.231 236 G HA3 -0.261 3.699 3.960 0.000 0.000 0.231 236 G C 0.789 175.695 174.900 0.010 0.000 0.984 236 G CA 1.033 46.154 45.100 0.035 0.000 0.660 236 G HN 0.944 nan 8.290 nan 0.000 0.525 237 Q N -0.738 119.068 119.800 0.009 0.000 2.444 237 Q HA 0.332 4.672 4.340 0.000 0.000 0.206 237 Q C 0.391 176.378 176.000 -0.022 0.000 0.948 237 Q CA 0.804 56.600 55.803 -0.011 0.000 0.946 237 Q CB 0.851 29.581 28.738 -0.015 0.000 1.027 237 Q HN 0.458 nan 8.270 nan 0.000 0.513 238 V N 1.179 121.092 119.914 -0.001 0.000 2.577 238 V HA 0.209 4.329 4.120 0.000 0.000 0.303 238 V C -0.411 175.692 176.094 0.014 0.000 1.042 238 V CA -1.095 61.207 62.300 0.002 0.000 0.872 238 V CB 1.914 33.754 31.823 0.029 0.000 0.998 238 V HN 0.005 nan 8.190 nan 0.000 0.423 239 K N 3.175 123.576 120.400 0.001 0.000 2.350 239 K HA 0.584 4.904 4.320 0.000 0.000 0.279 239 K C 0.081 176.694 176.600 0.022 0.000 1.027 239 K CA -0.110 56.171 56.287 -0.010 0.000 0.969 239 K CB 0.936 33.424 32.500 -0.021 0.000 0.954 239 K HN 0.895 nan 8.250 nan 0.000 0.474 240 A N 6.943 129.758 122.820 -0.007 0.000 2.412 240 A HA 0.351 4.671 4.320 0.000 0.000 0.334 240 A C -2.345 175.229 177.584 -0.015 0.000 1.419 240 A CA -1.575 50.486 52.037 0.041 0.000 0.930 240 A CB 0.177 19.222 19.000 0.075 0.000 1.149 240 A HN 0.607 nan 8.150 nan 0.000 0.515 241 P HA 0.261 nan 4.420 nan 0.000 0.278 241 P C -0.493 176.781 177.300 -0.043 0.000 1.238 241 P CA -0.348 62.725 63.100 -0.045 0.000 0.794 241 P CB 0.993 32.683 31.700 -0.018 0.000 0.955 242 R N 2.213 122.657 120.500 -0.094 0.000 2.594 242 R HA 0.300 4.641 4.340 0.000 0.000 0.272 242 R C 0.672 176.937 176.300 -0.057 0.000 1.074 242 R CA 0.002 56.034 56.100 -0.113 0.000 1.105 242 R CB 0.216 30.522 30.300 0.010 0.000 1.008 242 R HN 0.746 nan 8.270 nan 0.000 0.472 243 H N 0.433 119.441 119.070 -0.104 0.000 3.017 243 H HA 0.417 4.974 4.556 0.000 0.000 0.346 243 H C -1.049 174.366 175.328 0.145 0.000 1.286 243 H CA -0.977 55.111 56.048 0.067 0.000 1.120 243 H CB 1.953 31.466 29.762 -0.415 0.000 1.860 243 H HN 0.862 nan 8.280 nan 0.000 0.542 244 H N -0.474 118.734 119.070 0.231 0.000 2.948 244 H HA 0.468 5.025 4.556 0.000 0.000 0.315 244 H C -1.434 173.984 175.328 0.150 0.000 1.360 244 H CA -0.580 55.540 56.048 0.120 0.000 1.125 244 H CB 1.740 31.453 29.762 -0.083 0.000 1.844 244 H HN 0.612 nan 8.280 nan 0.000 0.529 245 V N -0.241 119.755 119.914 0.136 0.000 2.378 245 V HA 0.853 4.973 4.120 0.000 0.000 0.288 245 V C 0.361 176.535 176.094 0.133 0.000 1.016 245 V CA -0.172 62.161 62.300 0.055 0.000 0.840 245 V CB 0.239 32.132 31.823 0.116 0.000 0.994 245 V HN 1.079 nan 8.190 nan 0.000 0.431 246 A N 4.745 127.609 122.820 0.074 0.000 2.287 246 A HA 0.921 5.242 4.320 0.000 0.000 0.273 246 A C 0.654 178.411 177.584 0.289 0.000 1.091 246 A CA -0.073 52.089 52.037 0.208 0.000 0.817 246 A CB 0.903 20.019 19.000 0.194 0.000 1.069 246 A HN 2.120 nan 8.150 nan 0.000 0.492 247 A N 1.545 124.493 122.820 0.213 0.000 2.304 247 A HA 0.704 5.024 4.320 0.000 0.000 0.301 247 A C -1.947 175.616 177.584 -0.035 0.000 1.132 247 A CA -1.300 50.793 52.037 0.094 0.000 0.819 247 A CB -0.368 18.640 19.000 0.012 0.000 1.094 247 A HN 0.726 nan 8.150 nan 0.000 0.492 259 T N -1.320 113.396 114.554 0.270 0.000 2.916 259 T HA 0.839 5.189 4.350 0.000 0.000 0.305 259 T C -1.049 173.644 174.700 -0.012 0.000 1.119 259 T CA -0.068 62.117 62.100 0.141 0.000 1.008 259 T CB 1.658 70.634 68.868 0.180 0.000 1.129 259 T HN 1.235 nan 8.240 nan 0.000 0.480 260 S N 1.283 116.867 115.700 -0.194 0.000 2.564 260 S HA 0.765 5.235 4.470 0.000 0.000 0.274 260 S C -0.861 173.612 174.600 -0.212 0.000 1.124 260 S CA -0.964 57.174 58.200 -0.103 0.000 0.869 260 S CB 1.722 64.940 63.200 0.030 0.000 1.105 260 S HN 1.030 nan 8.310 nan 0.000 0.472 261 S N 1.199 116.912 115.700 0.023 0.000 2.659 261 S HA 0.658 5.128 4.470 0.000 0.000 0.312 261 S C -1.272 173.416 174.600 0.147 0.000 1.114 261 S CA -0.493 57.847 58.200 0.234 0.000 1.063 261 S CB 0.392 63.854 63.200 0.436 0.000 0.996 261 S HN 0.720 nan 8.310 nan 0.000 0.478 262 V N 5.917 125.890 119.914 0.099 0.000 2.444 262 V HA 0.555 4.675 4.120 0.000 0.000 0.294 262 V C -0.960 175.059 176.094 -0.125 0.000 1.022 262 V CA -0.729 61.517 62.300 -0.089 0.000 0.850 262 V CB 1.295 32.976 31.823 -0.237 0.000 0.992 262 V HN 0.866 nan 8.190 nan 0.000 0.426 263 F N 5.740 125.535 119.950 -0.257 0.000 2.347 263 F HA 0.643 5.171 4.527 0.000 0.000 0.366 263 F C -0.564 175.121 175.800 -0.192 0.000 1.107 263 F CA -1.043 56.849 58.000 -0.180 0.000 1.058 263 F CB 0.813 39.727 39.000 -0.144 0.000 1.236 263 F HN 0.389 nan 8.300 nan 0.000 0.456 264 F N 7.091 126.914 119.950 -0.213 0.000 2.421 264 F HA 0.314 4.842 4.527 0.001 0.000 0.358 264 F C -0.172 175.496 175.800 -0.220 0.000 1.115 264 F CA -0.867 57.060 58.000 -0.122 0.000 1.160 264 F CB 0.962 39.888 39.000 -0.123 0.000 1.123 264 F HN 0.271 nan 8.300 nan 0.000 0.508 265 L N 6.357 127.698 121.223 0.196 0.000 2.282 265 L HA 0.381 4.721 4.340 0.000 0.000 0.287 265 L C -0.349 176.525 176.870 0.006 0.000 1.075 265 L CA -0.031 54.887 54.840 0.131 0.000 0.839 265 L CB -0.177 42.022 42.059 0.233 0.000 1.219 265 L HN 0.501 nan 8.230 nan 0.000 0.434 266 R N 6.450 126.880 120.500 -0.117 0.000 2.514 266 R HA 0.547 4.887 4.340 0.000 0.000 0.301 266 R C -2.449 173.685 176.300 -0.278 0.000 0.962 266 R CA -1.898 54.085 56.100 -0.195 0.000 0.882 266 R CB 1.154 31.276 30.300 -0.296 0.000 1.143 266 R HN 0.435 nan 8.270 nan 0.000 0.452 267 P HA -0.027 nan 4.420 nan 0.000 0.272 267 P C -0.809 176.370 177.300 -0.202 0.000 1.240 267 P CA -0.398 62.439 63.100 -0.438 0.000 0.791 267 P CB 0.558 31.953 31.700 -0.509 0.000 0.978 268 N N 0.094 118.770 118.700 -0.040 0.000 2.453 268 N HA 0.032 4.772 4.740 0.000 0.000 0.253 268 N C 1.631 177.269 175.510 0.212 0.000 1.252 268 N CA 0.070 53.192 53.050 0.121 0.000 0.917 268 N CB 0.254 38.825 38.487 0.140 0.000 1.117 268 N HN 0.425 nan 8.380 nan 0.000 0.442 269 A N 1.354 124.325 122.820 0.252 0.000 1.958 269 A HA -0.231 4.089 4.320 0.000 0.000 0.221 269 A C 1.262 179.027 177.584 0.301 0.000 1.178 269 A CA 2.067 54.283 52.037 0.297 0.000 0.642 269 A CB -0.400 18.708 19.000 0.179 0.000 0.816 269 A HN 0.804 nan 8.150 nan 0.000 0.453 270 D N -1.638 118.909 120.400 0.246 0.000 2.319 270 D HA 0.032 4.672 4.640 0.000 0.000 0.230 270 D C 0.335 176.796 176.300 0.268 0.000 1.094 270 D CA -0.640 53.486 54.000 0.209 0.000 0.856 270 D CB -0.779 40.107 40.800 0.145 0.000 0.915 270 D HN 0.292 nan 8.370 nan 0.000 0.517 271 F N 2.306 122.401 119.950 0.242 0.000 2.578 271 F HA 0.280 4.807 4.527 0.001 0.000 0.381 271 F C -0.286 175.698 175.800 0.306 0.000 1.069 271 F CA -0.167 58.012 58.000 0.298 0.000 1.231 271 F CB 0.449 39.665 39.000 0.360 0.000 1.086 271 F HN -0.255 nan 8.300 nan 0.000 0.564 272 T N 8.369 122.696 114.554 -0.378 0.000 2.855 272 T HA 0.650 5.001 4.350 0.000 0.000 0.281 272 T C -0.947 173.383 174.700 -0.618 0.000 1.007 272 T CA -0.242 61.564 62.100 -0.489 0.000 1.009 272 T CB 1.071 69.808 68.868 -0.218 0.000 0.983 272 T HN 0.493 nan 8.240 nan 0.000 0.455 273 F N -0.853 118.773 119.950 -0.540 0.000 2.662 273 F HA 0.774 5.302 4.527 0.002 0.000 0.312 273 F C -0.125 175.529 175.800 -0.244 0.000 1.113 273 F CA -1.383 56.370 58.000 -0.410 0.000 0.951 273 F CB 1.185 39.891 39.000 -0.490 0.000 1.344 273 F HN 0.432 nan 8.300 nan 0.000 0.462 274 S N 1.240 116.937 115.700 -0.006 0.000 2.488 274 S HA 0.286 4.757 4.470 0.000 0.000 0.278 274 S C 0.800 175.435 174.600 0.057 0.000 1.259 274 S CA -0.491 57.690 58.200 -0.031 0.000 1.061 274 S CB 0.729 63.934 63.200 0.007 0.000 0.910 274 S HN 0.620 nan 8.310 nan 0.000 0.491 275 V N 8.062 127.947 119.914 -0.047 0.000 2.261 275 V HA -0.074 4.046 4.120 0.000 0.000 0.246 275 V C -0.679 175.438 176.094 0.040 0.000 1.047 275 V CA 1.618 63.929 62.300 0.017 0.000 1.015 275 V CB -1.625 30.171 31.823 -0.046 0.000 0.642 275 V HN 0.692 nan 8.190 nan 0.000 0.446 276 P HA -0.153 nan 4.420 nan 0.000 0.216 276 P C 1.935 179.256 177.300 0.034 0.000 1.150 276 P CA 1.240 64.353 63.100 0.023 0.000 0.837 276 P CB -0.102 31.603 31.700 0.008 0.000 0.786 277 L N -0.126 121.120 121.223 0.037 0.000 2.046 277 L HA -0.078 4.262 4.340 0.000 0.000 0.208 277 L C 2.322 179.227 176.870 0.058 0.000 1.077 277 L CA 1.985 56.851 54.840 0.043 0.000 0.747 277 L CB -1.586 40.497 42.059 0.039 0.000 0.896 277 L HN -0.106 nan 8.230 nan 0.000 0.432 278 A N -0.014 122.838 122.820 0.052 0.000 1.883 278 A HA -0.262 4.058 4.320 0.000 0.000 0.217 278 A C 2.359 180.038 177.584 0.158 0.000 1.186 278 A CA 2.092 54.142 52.037 0.022 0.000 0.624 278 A CB -0.599 18.307 19.000 -0.157 0.000 0.822 278 A HN 0.557 nan 8.150 nan 0.000 0.444 279 R N -0.256 120.303 120.500 0.098 0.000 2.096 279 R HA -0.122 4.218 4.340 0.000 0.000 0.235 279 R C 1.968 178.307 176.300 0.064 0.000 1.127 279 R CA 1.426 57.579 56.100 0.088 0.000 0.968 279 R CB -0.399 29.938 30.300 0.061 0.000 0.861 279 R HN 0.666 nan 8.270 nan 0.000 0.440 280 E N 0.335 120.567 120.200 0.055 0.000 2.204 280 E HA -0.172 4.178 4.350 0.000 0.000 0.195 280 E C 1.663 178.277 176.600 0.025 0.000 0.990 280 E CA 1.338 57.758 56.400 0.033 0.000 0.821 280 E CB -0.029 29.688 29.700 0.029 0.000 0.750 280 E HN 0.567 nan 8.360 nan 0.000 0.477 281 C N -2.282 117.049 119.300 0.052 0.000 2.855 281 C HA 0.652 5.112 4.460 0.000 0.000 0.279 281 C C 1.519 176.436 174.990 -0.123 0.000 1.270 281 C CA -0.118 58.904 59.018 0.006 0.000 1.702 281 C CB -0.217 27.557 27.740 0.057 0.000 1.949 281 C HN 0.423 nan 8.230 nan 0.000 0.618 282 G N -0.024 108.712 108.800 -0.107 0.000 2.205 282 G HA2 -0.121 3.839 3.960 0.000 0.000 0.180 282 G HA3 -0.121 3.839 3.960 0.000 0.000 0.180 282 G C -0.332 174.439 174.900 -0.215 0.000 1.004 282 G CA -0.396 44.588 45.100 -0.193 0.000 0.670 282 G HN 0.441 nan 8.290 nan 0.000 0.496 283 F N 2.047 121.978 119.950 -0.031 0.000 2.502 283 F HA 0.423 4.950 4.527 0.001 0.000 0.371 283 F C 0.853 176.676 175.800 0.039 0.000 1.083 283 F CA -0.386 57.609 58.000 -0.009 0.000 1.174 283 F CB 1.002 39.889 39.000 -0.188 0.000 1.096 283 F HN -0.033 nan 8.300 nan 0.000 0.545 284 D N 4.185 124.735 120.400 0.249 0.000 2.801 284 D HA 0.090 4.730 4.640 0.000 0.000 0.232 284 D C -0.303 176.136 176.300 0.232 0.000 1.128 284 D CA -0.105 54.009 54.000 0.189 0.000 1.003 284 D CB -0.201 40.688 40.800 0.148 0.000 1.110 284 D HN 0.228 nan 8.370 nan 0.000 0.477 285 V N -0.107 119.938 119.914 0.218 0.000 2.775 285 V HA 0.416 4.536 4.120 0.000 0.000 0.299 285 V C 0.527 176.714 176.094 0.154 0.000 1.062 285 V CA -0.600 61.832 62.300 0.219 0.000 1.063 285 V CB 1.445 33.351 31.823 0.139 0.000 0.994 285 V HN 0.314 nan 8.190 nan 0.000 0.483 286 S N 4.883 120.679 115.700 0.159 0.000 2.222 286 S HA 0.641 5.111 4.470 0.000 0.000 0.173 286 S C -0.591 174.061 174.600 0.087 0.000 1.466 286 S CA -0.559 57.702 58.200 0.102 0.000 1.184 286 S CB -0.637 62.615 63.200 0.086 0.000 1.168 286 S HN 0.683 nan 8.310 nan 0.000 0.475 287 L N 1.667 122.933 121.223 0.071 0.000 2.376 287 L HA 0.519 4.859 4.340 0.000 0.000 0.275 287 L C -0.465 176.413 176.870 0.013 0.000 0.987 287 L CA -0.723 54.143 54.840 0.043 0.000 0.828 287 L CB 1.770 43.856 42.059 0.046 0.000 1.249 287 L HN 0.301 nan 8.230 nan 0.000 0.409 288 D N 1.932 122.333 120.400 0.001 0.000 2.362 288 D HA 0.521 5.161 4.640 0.000 0.000 0.242 288 D C 0.617 176.900 176.300 -0.027 0.000 1.132 288 D CA 1.430 55.425 54.000 -0.009 0.000 0.907 288 D CB 1.234 42.029 40.800 -0.008 0.000 1.195 288 D HN 0.762 nan 8.370 nan 0.000 0.429 289 G N 2.529 111.313 108.800 -0.027 0.000 2.796 289 G HA2 -0.217 3.744 3.960 0.000 0.000 0.226 289 G HA3 -0.217 3.744 3.960 0.000 0.000 0.226 289 G C 0.456 175.321 174.900 -0.060 0.000 1.381 289 G CA -0.063 45.012 45.100 -0.042 0.000 0.867 289 G HN 0.515 nan 8.290 nan 0.000 0.552 290 E N -0.500 119.656 120.200 -0.074 0.000 2.340 290 E HA 0.178 4.528 4.350 0.000 0.000 0.198 290 E C 1.703 178.227 176.600 -0.127 0.000 0.961 290 E CA 1.517 57.870 56.400 -0.078 0.000 0.905 290 E CB 0.372 30.036 29.700 -0.060 0.000 0.884 290 E HN 1.033 nan 8.360 nan 0.000 0.491 291 T N -1.502 112.948 114.554 -0.174 0.000 2.908 291 T HA 0.841 5.191 4.350 0.000 0.000 0.290 291 T C -0.322 174.146 174.700 -0.387 0.000 1.034 291 T CA -0.654 61.271 62.100 -0.292 0.000 1.010 291 T CB 2.548 71.273 68.868 -0.237 0.000 1.068 291 T HN 0.021 nan 8.240 nan 0.000 0.481 292 A N 1.415 123.814 122.820 -0.701 0.000 2.602 292 A HA 0.903 5.223 4.320 0.000 0.000 0.290 292 A C 0.079 177.172 177.584 -0.818 0.000 1.114 292 A CA -0.705 50.934 52.037 -0.664 0.000 0.683 292 A CB 1.175 19.794 19.000 -0.636 0.000 1.281 292 A HN 1.421 nan 8.150 nan 0.000 0.416 293 T N -2.252 112.092 114.554 -0.350 0.000 2.948 293 T HA 0.512 4.862 4.350 0.000 0.000 0.285 293 T C 0.813 175.668 174.700 0.259 0.000 1.019 293 T CA -0.049 62.003 62.100 -0.079 0.000 1.013 293 T CB 0.689 69.579 68.868 0.037 0.000 1.117 293 T HN 0.983 nan 8.240 nan 0.000 0.533 294 F N 0.825 120.972 119.950 0.328 0.000 2.126 294 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 294 F C 2.770 178.732 175.800 0.270 0.000 1.096 294 F CA 2.126 60.408 58.000 0.470 0.000 1.255 294 F CB -0.313 38.981 39.000 0.490 0.000 0.997 294 F HN 0.823 nan 8.300 nan 0.000 0.479 295 Q N 0.164 120.069 119.800 0.175 0.000 2.061 295 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 295 Q C 1.843 177.819 176.000 -0.039 0.000 0.984 295 Q CA 2.126 57.922 55.803 -0.012 0.000 0.846 295 Q CB -0.345 28.418 28.738 0.041 0.000 0.902 295 Q HN 0.398 nan 8.270 nan 0.000 0.421 296 D N -0.434 119.988 120.400 0.036 0.000 2.123 296 D HA -0.182 4.458 4.640 0.000 0.000 0.196 296 D C 1.339 177.702 176.300 0.106 0.000 0.992 296 D CA 1.142 55.166 54.000 0.040 0.000 0.833 296 D CB -0.410 40.400 40.800 0.017 0.000 0.954 296 D HN 0.477 nan 8.370 nan 0.000 0.455 297 W N 1.124 122.391 121.300 -0.054 0.000 2.444 297 W HA 0.003 4.663 4.660 -0.000 0.000 0.308 297 W C 1.849 178.272 176.519 -0.160 0.000 1.183 297 W CA 0.651 57.975 57.345 -0.034 0.000 1.340 297 W CB -0.316 29.190 29.460 0.077 0.000 1.138 297 W HN -0.195 nan 8.180 nan 0.000 0.510 298 I N 0.414 120.676 120.570 -0.515 0.000 3.035 298 I HA 0.218 4.389 4.170 0.000 0.000 0.271 298 I C 1.513 177.352 176.117 -0.464 0.000 1.190 298 I CA 1.605 62.436 61.300 -0.781 0.000 1.472 298 I CB -1.473 35.822 38.000 -1.175 0.000 1.116 298 I HN 0.176 nan 8.210 nan 0.000 0.443 299 G N 0.559 109.160 108.800 -0.332 0.000 2.500 299 G HA2 -0.134 3.826 3.960 0.000 0.000 0.209 299 G HA3 -0.134 3.826 3.960 0.000 0.000 0.209 299 G C 0.579 175.357 174.900 -0.203 0.000 1.283 299 G CA -0.332 44.640 45.100 -0.213 0.000 0.960 299 G HN 0.308 nan 8.290 nan 0.000 0.528 300 G N -0.409 108.307 108.800 -0.140 0.000 3.042 300 G HA2 0.392 4.352 3.960 0.000 0.000 0.212 300 G HA3 0.392 4.352 3.960 0.000 0.000 0.212 300 G C 0.437 175.276 174.900 -0.103 0.000 1.166 300 G CA 1.040 46.077 45.100 -0.105 0.000 0.767 300 G HN 0.766 nan 8.290 nan 0.000 0.546 301 N N -1.046 117.578 118.700 -0.127 0.000 2.258 301 N HA 0.435 5.175 4.740 0.000 0.000 0.299 301 N C -1.136 174.311 175.510 -0.105 0.000 1.047 301 N CA -0.740 52.261 53.050 -0.081 0.000 0.814 301 N CB 1.363 39.822 38.487 -0.046 0.000 1.413 301 N HN 0.035 nan 8.380 nan 0.000 0.478 302 Y N 1.050 121.356 120.300 0.011 0.000 2.702 302 Y HA 0.110 4.661 4.550 0.001 0.000 0.336 302 Y C 0.225 176.090 175.900 -0.059 0.000 1.235 302 Y CA 0.287 58.409 58.100 0.037 0.000 1.492 302 Y CB 0.488 38.967 38.460 0.031 0.000 1.308 302 Y HN 0.123 nan 8.280 nan 0.000 0.589 303 V N 4.611 124.560 119.914 0.058 0.000 2.444 303 V HA 0.204 4.324 4.120 0.000 0.000 0.294 303 V C 0.061 176.115 176.094 -0.065 0.000 1.022 303 V CA -0.955 61.306 62.300 -0.065 0.000 0.850 303 V CB 1.682 33.402 31.823 -0.173 0.000 0.992 303 V HN 0.823 nan 8.190 nan 0.000 0.426 304 N N 3.551 122.144 118.700 -0.178 0.000 2.388 304 N HA 0.242 4.982 4.740 0.000 0.000 0.176 304 N C 0.203 175.558 175.510 -0.258 0.000 1.062 304 N CA 0.615 53.450 53.050 -0.359 0.000 0.895 304 N CB 1.056 39.101 38.487 -0.737 0.000 1.018 304 N HN 0.795 nan 8.380 nan 0.000 0.456 305 I N -2.720 117.725 120.570 -0.209 0.000 3.095 305 I HA 0.601 4.771 4.170 0.000 0.000 0.310 305 I C -1.044 174.911 176.117 -0.270 0.000 1.196 305 I CA -1.122 60.068 61.300 -0.183 0.000 0.985 305 I CB 2.778 40.616 38.000 -0.270 0.000 1.250 305 I HN -0.310 nan 8.210 nan 0.000 0.446 306 R N 2.290 122.545 120.500 -0.408 0.000 2.626 306 R HA 0.574 4.915 4.340 0.000 0.000 0.274 306 R C -1.393 174.681 176.300 -0.377 0.000 1.031 306 R CA -0.709 55.106 56.100 -0.475 0.000 0.898 306 R CB 2.369 32.249 30.300 -0.700 0.000 1.222 306 R HN 0.785 nan 8.270 nan 0.000 0.455 307 R N 0.718 121.139 120.500 -0.131 0.000 2.459 307 R HA 0.170 4.510 4.340 0.000 0.000 0.281 307 R C 1.116 177.488 176.300 0.121 0.000 1.050 307 R CA 0.108 56.221 56.100 0.022 0.000 1.055 307 R CB 1.134 31.445 30.300 0.018 0.000 1.045 307 R HN 0.837 nan 8.270 nan 0.000 0.495 308 T N -1.482 113.192 114.554 0.201 0.000 2.833 308 T HA -0.165 4.185 4.350 0.000 0.000 0.269 308 T C 1.090 175.850 174.700 0.099 0.000 1.054 308 T CA 0.836 63.047 62.100 0.185 0.000 1.135 308 T CB -0.333 68.611 68.868 0.126 0.000 0.869 308 T HN 0.638 nan 8.240 nan 0.000 0.466 309 S N 1.851 117.591 115.700 0.067 0.000 3.106 309 S HA 0.443 4.913 4.470 0.000 0.000 0.363 309 S C -0.075 174.544 174.600 0.032 0.000 1.191 309 S CA 0.124 58.347 58.200 0.039 0.000 1.191 309 S CB -0.920 62.294 63.200 0.024 0.000 0.884 309 S HN 1.199 nan 8.310 nan 0.000 0.526 310 K N 0.000 120.418 120.400 0.029 0.000 2.780 310 K HA 0.000 4.320 4.320 0.000 0.000 0.191 310 K CA 0.000 56.300 56.287 0.022 0.000 0.838 310 K CB 0.000 32.514 32.500 0.023 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543