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 1fdu_1_C DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT AFMEKVLGSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA LSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVFG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 2 R N -0.649 119.834 120.500 -0.028 0.000 2.257 2 R HA 0.204 4.544 4.340 -0.001 0.000 0.195 2 R C -0.098 176.214 176.300 0.020 0.000 0.921 2 R CA 0.898 56.994 56.100 -0.006 0.000 1.069 2 R CB 0.063 30.351 30.300 -0.019 0.000 1.115 2 R HN 0.655 nan 8.270 nan 0.000 0.571 3 T N 2.645 117.201 114.554 0.004 0.000 2.738 3 T HA 0.176 4.525 4.350 -0.001 0.000 0.293 3 T C -0.034 174.786 174.700 0.199 0.000 0.913 3 T CA 0.048 62.214 62.100 0.109 0.000 1.103 3 T CB 1.040 69.988 68.868 0.134 0.000 0.880 3 T HN -0.208 nan 8.240 nan 0.000 0.526 4 V N 6.151 126.161 119.914 0.160 0.000 2.439 4 V HA 0.186 4.305 4.120 -0.001 0.000 0.271 4 V C 0.485 176.673 176.094 0.157 0.000 1.040 4 V CA -0.355 62.053 62.300 0.179 0.000 1.002 4 V CB 0.632 32.566 31.823 0.184 0.000 1.000 4 V HN 0.569 nan 8.190 nan 0.000 0.477 5 V N 6.573 126.570 119.914 0.139 0.000 2.630 5 V HA 0.563 4.683 4.120 -0.001 0.000 0.305 5 V C -0.260 175.857 176.094 0.039 0.000 1.046 5 V CA -0.666 61.657 62.300 0.039 0.000 0.934 5 V CB 1.959 33.746 31.823 -0.060 0.000 1.003 5 V HN 0.733 nan 8.190 nan 0.000 0.451 6 L N 5.679 126.864 121.223 -0.064 0.000 2.406 6 L HA 0.703 5.042 4.340 -0.001 0.000 0.272 6 L C -1.219 175.550 176.870 -0.168 0.000 0.980 6 L CA -0.091 54.680 54.840 -0.115 0.000 0.831 6 L CB 1.307 43.180 42.059 -0.311 0.000 1.253 6 L HN 0.574 nan 8.230 nan 0.000 0.406 7 I N 3.287 123.776 120.570 -0.136 0.000 2.509 7 I HA 0.457 4.626 4.170 -0.001 0.000 0.293 7 I C 0.009 176.051 176.117 -0.125 0.000 1.020 7 I CA -0.637 60.570 61.300 -0.156 0.000 1.088 7 I CB 2.376 40.265 38.000 -0.185 0.000 1.267 7 I HN 0.581 nan 8.210 nan 0.000 0.430 8 T N 0.771 115.258 114.554 -0.111 0.000 2.875 8 T HA 0.580 4.930 4.350 -0.001 0.000 0.284 8 T C 0.689 175.354 174.700 -0.059 0.000 0.995 8 T CA -0.144 61.915 62.100 -0.069 0.000 1.060 8 T CB 1.495 70.338 68.868 -0.043 0.000 0.967 8 T HN 1.195 nan 8.240 nan 0.000 0.476 9 G N 1.318 110.096 108.800 -0.037 0.000 2.353 9 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.294 9 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.294 9 G C 0.262 175.130 174.900 -0.052 0.000 1.077 9 G CA -0.262 44.824 45.100 -0.025 0.000 1.098 9 G HN 1.171 nan 8.290 nan 0.000 0.511 10 C N 1.042 120.297 119.300 -0.075 0.000 2.336 10 C HA 0.566 5.025 4.460 -0.001 0.000 0.332 10 C C 2.054 176.976 174.990 -0.113 0.000 1.375 10 C CA 0.159 59.108 59.018 -0.115 0.000 1.785 10 C CB -0.911 26.735 27.740 -0.158 0.000 2.407 10 C HN 1.004 nan 8.230 nan 0.000 0.562 11 S N 0.262 115.922 115.700 -0.066 0.000 2.548 11 S HA 0.239 4.708 4.470 -0.001 0.000 0.215 11 S C 0.553 175.119 174.600 -0.056 0.000 0.976 11 S CA 0.644 58.812 58.200 -0.053 0.000 0.908 11 S CB 0.007 63.199 63.200 -0.014 0.000 0.781 11 S HN 0.884 nan 8.310 nan 0.000 0.519 12 S N -1.608 114.056 115.700 -0.060 0.000 2.636 12 S HA 0.585 5.055 4.470 -0.001 0.000 0.266 12 S C 0.648 175.247 174.600 -0.002 0.000 1.116 12 S CA -0.128 58.045 58.200 -0.046 0.000 0.893 12 S CB 0.141 63.347 63.200 0.010 0.000 1.171 12 S HN 1.722 nan 8.310 nan 0.000 0.482 13 G N 1.273 110.129 108.800 0.093 0.000 2.614 13 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.303 13 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.303 13 G C 0.682 175.703 174.900 0.203 0.000 1.270 13 G CA 0.808 46.011 45.100 0.172 0.000 0.988 13 G HN 1.476 nan 8.290 nan 0.000 0.551 14 I N 2.132 122.756 120.570 0.089 0.000 2.361 14 I HA 0.023 4.193 4.170 -0.001 0.000 0.251 14 I C 3.016 179.083 176.117 -0.084 0.000 1.133 14 I CA 2.328 63.640 61.300 0.020 0.000 1.413 14 I CB -0.759 37.227 38.000 -0.024 0.000 1.073 14 I HN 0.637 nan 8.210 nan 0.000 0.424 15 G N 0.295 109.034 108.800 -0.100 0.000 2.404 15 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.215 15 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.215 15 G C 1.740 176.536 174.900 -0.174 0.000 1.174 15 G CA 0.603 45.606 45.100 -0.162 0.000 0.780 15 G HN 0.369 nan 8.290 nan 0.000 0.537 16 L N -0.051 121.063 121.223 -0.182 0.000 1.989 16 L HA -0.173 4.167 4.340 -0.001 0.000 0.211 16 L C 2.924 179.630 176.870 -0.273 0.000 1.071 16 L CA 1.917 56.585 54.840 -0.287 0.000 0.749 16 L CB -0.467 41.342 42.059 -0.417 0.000 0.890 16 L HN 0.330 nan 8.230 nan 0.000 0.431 17 H N -0.728 118.270 119.070 -0.120 0.000 2.352 17 H HA -0.212 4.343 4.556 -0.001 0.000 0.299 17 H C 2.174 177.409 175.328 -0.155 0.000 1.097 17 H CA 1.815 57.796 56.048 -0.112 0.000 1.311 17 H CB -0.310 29.412 29.762 -0.067 0.000 1.377 17 H HN 0.349 nan 8.280 nan 0.000 0.504 18 L N 1.356 122.504 121.223 -0.125 0.000 2.056 18 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 18 L C 2.649 179.387 176.870 -0.220 0.000 1.078 18 L CA 1.605 56.306 54.840 -0.232 0.000 0.749 18 L CB -0.880 40.909 42.059 -0.450 0.000 0.901 18 L HN 0.180 nan 8.230 nan 0.000 0.433 19 A N -0.490 122.197 122.820 -0.222 0.000 1.873 19 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 19 A C 2.300 179.768 177.584 -0.193 0.000 1.193 19 A CA 3.076 54.981 52.037 -0.220 0.000 0.629 19 A CB -1.471 17.387 19.000 -0.236 0.000 0.826 19 A HN 0.541 nan 8.150 nan 0.000 0.447 20 V N -1.922 117.887 119.914 -0.174 0.000 2.719 20 V HA -0.065 4.054 4.120 -0.001 0.000 0.252 20 V C 2.329 178.375 176.094 -0.080 0.000 1.065 20 V CA 2.097 64.316 62.300 -0.134 0.000 1.086 20 V CB -0.940 30.806 31.823 -0.128 0.000 0.700 20 V HN 0.514 nan 8.190 nan 0.000 0.467 21 R N 1.498 121.956 120.500 -0.070 0.000 2.088 21 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 21 R C 2.081 178.353 176.300 -0.046 0.000 1.136 21 R CA 2.577 58.651 56.100 -0.043 0.000 0.926 21 R CB -1.425 28.846 30.300 -0.048 0.000 0.837 21 R HN 0.541 nan 8.270 nan 0.000 0.429 22 L N 0.314 121.465 121.223 -0.119 0.000 2.013 22 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 22 L C 2.648 179.546 176.870 0.045 0.000 1.073 22 L CA 1.719 56.477 54.840 -0.136 0.000 0.753 22 L CB -0.866 40.943 42.059 -0.416 0.000 0.890 22 L HN 0.446 nan 8.230 nan 0.000 0.432 23 A N -0.164 122.641 122.820 -0.026 0.000 1.948 23 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 23 A C 2.218 179.818 177.584 0.026 0.000 1.177 23 A CA 2.097 54.132 52.037 -0.004 0.000 0.636 23 A CB -0.634 18.319 19.000 -0.079 0.000 0.815 23 A HN 0.522 nan 8.150 nan 0.000 0.449 24 S N -0.554 115.158 115.700 0.020 0.000 2.602 24 S HA 0.138 4.607 4.470 -0.001 0.000 0.246 24 S C -0.038 174.590 174.600 0.048 0.000 1.009 24 S CA -0.277 57.940 58.200 0.027 0.000 1.052 24 S CB -0.410 62.797 63.200 0.012 0.000 0.778 24 S HN 0.466 nan 8.310 nan 0.000 0.455 25 D N 2.140 122.592 120.400 0.087 0.000 2.351 25 D HA 0.205 4.845 4.640 -0.001 0.000 0.251 25 D C -1.567 174.768 176.300 0.059 0.000 1.137 25 D CA -1.780 52.284 54.000 0.107 0.000 0.879 25 D CB 1.694 42.639 40.800 0.241 0.000 1.181 25 D HN 0.045 nan 8.370 nan 0.000 0.448 26 P HA -0.225 nan 4.420 nan 0.000 0.215 26 P C 1.555 178.854 177.300 -0.002 0.000 1.163 26 P CA 1.857 64.968 63.100 0.018 0.000 0.894 26 P CB 0.022 31.732 31.700 0.017 0.000 0.791 27 S N -1.127 114.565 115.700 -0.013 0.000 2.400 27 S HA -0.258 4.212 4.470 -0.001 0.000 0.232 27 S C 1.409 175.961 174.600 -0.081 0.000 1.025 27 S CA 1.373 59.536 58.200 -0.061 0.000 0.993 27 S CB -1.353 61.783 63.200 -0.107 0.000 0.808 27 S HN 0.187 nan 8.310 nan 0.000 0.478 28 Q N 0.263 120.031 119.800 -0.053 0.000 2.475 28 Q HA -0.177 4.163 4.340 -0.001 0.000 0.280 28 Q C 0.714 176.642 176.000 -0.120 0.000 1.234 28 Q CA 0.743 56.520 55.803 -0.045 0.000 0.873 28 Q CB -1.877 26.845 28.738 -0.027 0.000 1.256 28 Q HN 0.841 nan 8.270 nan 0.000 0.475 29 S N -1.567 113.959 115.700 -0.291 0.000 2.517 29 S HA 0.220 4.690 4.470 -0.001 0.000 0.214 29 S C 0.135 174.504 174.600 -0.384 0.000 0.991 29 S CA -0.189 57.784 58.200 -0.378 0.000 0.906 29 S CB 0.300 63.170 63.200 -0.550 0.000 0.789 29 S HN 0.317 nan 8.310 nan 0.000 0.513 30 F N 2.623 122.563 119.950 -0.017 0.000 2.397 30 F HA 0.612 5.138 4.527 -0.001 0.000 0.331 30 F C 0.252 176.029 175.800 -0.038 0.000 1.090 30 F CA -1.401 56.586 58.000 -0.023 0.000 1.065 30 F CB 0.992 39.973 39.000 -0.032 0.000 1.184 30 F HN -0.089 nan 8.300 nan 0.000 0.499 31 K N 2.066 122.567 120.400 0.169 0.000 2.450 31 K HA 0.676 4.995 4.320 -0.001 0.000 0.257 31 K C -2.091 174.501 176.600 -0.013 0.000 0.953 31 K CA -0.458 55.845 56.287 0.028 0.000 0.844 31 K CB 1.396 33.895 32.500 -0.002 0.000 1.103 31 K HN 0.485 nan 8.250 nan 0.000 0.429 32 V N 5.314 125.162 119.914 -0.109 0.000 2.398 32 V HA 0.306 4.426 4.120 -0.001 0.000 0.286 32 V C -1.041 174.916 176.094 -0.227 0.000 1.026 32 V CA -0.681 61.544 62.300 -0.125 0.000 0.868 32 V CB 0.744 32.486 31.823 -0.136 0.000 0.982 32 V HN 0.674 nan 8.190 nan 0.000 0.443 33 Y N 3.244 123.501 120.300 -0.072 0.000 2.504 33 Y HA 0.598 5.148 4.550 -0.001 0.000 0.339 33 Y C 0.705 176.541 175.900 -0.106 0.000 0.974 33 Y CA -0.368 57.693 58.100 -0.065 0.000 1.232 33 Y CB 1.225 39.658 38.460 -0.046 0.000 1.108 33 Y HN 0.707 nan 8.280 nan 0.000 0.509 34 A N 2.957 125.756 122.820 -0.036 0.000 2.302 34 A HA 0.503 4.823 4.320 -0.001 0.000 0.295 34 A C 0.279 177.839 177.584 -0.040 0.000 1.235 34 A CA -0.495 51.486 52.037 -0.093 0.000 0.876 34 A CB -0.196 18.686 19.000 -0.197 0.000 1.133 34 A HN 0.647 nan 8.150 nan 0.000 0.533 35 T N 0.931 115.464 114.554 -0.035 0.000 2.867 35 T HA 0.691 5.041 4.350 -0.001 0.000 0.282 35 T C -0.469 174.221 174.700 -0.017 0.000 1.000 35 T CA -0.545 61.551 62.100 -0.006 0.000 1.042 35 T CB 0.726 69.595 68.868 0.001 0.000 0.973 35 T HN 0.293 nan 8.240 nan 0.000 0.465 36 L N 2.852 124.078 121.223 0.006 0.000 2.346 36 L HA 0.574 4.914 4.340 -0.001 0.000 0.276 36 L C 1.777 178.661 176.870 0.023 0.000 1.006 36 L CA -0.882 53.963 54.840 0.009 0.000 0.817 36 L CB 1.807 43.876 42.059 0.017 0.000 1.272 36 L HN 0.708 nan 8.230 nan 0.000 0.421 37 R N 0.876 121.389 120.500 0.022 0.000 2.152 37 R HA -0.111 4.229 4.340 -0.001 0.000 0.232 37 R C -0.424 175.895 176.300 0.030 0.000 1.117 37 R CA 1.298 57.415 56.100 0.028 0.000 0.981 37 R CB 0.198 30.516 30.300 0.029 0.000 0.870 37 R HN 0.765 nan 8.270 nan 0.000 0.451 38 D N -0.733 119.686 120.400 0.031 0.000 2.616 38 D HA 0.051 4.691 4.640 -0.001 0.000 0.238 38 D C 0.737 177.063 176.300 0.042 0.000 1.354 38 D CA -0.352 53.669 54.000 0.034 0.000 0.970 38 D CB 0.981 41.799 40.800 0.030 0.000 1.369 38 D HN -0.068 nan 8.370 nan 0.000 0.585 39 L N 3.021 124.274 121.223 0.051 0.000 2.189 39 L HA -0.156 4.183 4.340 -0.001 0.000 0.214 39 L C 1.921 178.837 176.870 0.076 0.000 1.097 39 L CA 1.118 56.001 54.840 0.071 0.000 0.764 39 L CB -0.055 42.048 42.059 0.072 0.000 0.900 39 L HN 0.475 nan 8.230 nan 0.000 0.436 40 K N -0.608 119.825 120.400 0.056 0.000 2.218 40 K HA -0.157 4.162 4.320 -0.001 0.000 0.205 40 K C 1.383 178.015 176.600 0.054 0.000 1.046 40 K CA 1.760 58.076 56.287 0.049 0.000 0.933 40 K CB -0.185 32.336 32.500 0.034 0.000 0.728 40 K HN 0.441 nan 8.250 nan 0.000 0.454 41 T N -1.104 113.482 114.554 0.052 0.000 3.273 41 T HA 0.037 4.386 4.350 -0.001 0.000 0.254 41 T C 1.150 175.886 174.700 0.060 0.000 1.002 41 T CA -0.411 61.717 62.100 0.047 0.000 0.913 41 T CB 0.123 69.010 68.868 0.032 0.000 1.056 41 T HN 0.281 nan 8.240 nan 0.000 0.576 42 Q N 0.378 120.241 119.800 0.105 0.000 2.403 42 Q HA 0.193 4.532 4.340 -0.001 0.000 0.203 42 Q C 2.068 178.212 176.000 0.240 0.000 0.932 42 Q CA 0.537 56.431 55.803 0.152 0.000 0.945 42 Q CB -0.577 28.339 28.738 0.296 0.000 1.045 42 Q HN 0.489 nan 8.270 nan 0.000 0.511 43 G N 1.939 110.853 108.800 0.189 0.000 2.440 43 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.218 43 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.218 43 G C 1.605 176.590 174.900 0.141 0.000 1.154 43 G CA 0.681 45.891 45.100 0.184 0.000 0.767 43 G HN 0.318 nan 8.290 nan 0.000 0.552 44 R N -0.597 119.941 120.500 0.064 0.000 2.115 44 R HA 0.092 4.431 4.340 -0.001 0.000 0.230 44 R C 2.440 178.719 176.300 -0.034 0.000 1.111 44 R CA 0.544 56.653 56.100 0.015 0.000 0.976 44 R CB -0.317 29.976 30.300 -0.012 0.000 0.870 44 R HN 0.332 nan 8.270 nan 0.000 0.445 45 L N -0.012 121.158 121.223 -0.089 0.000 1.989 45 L HA -0.206 4.134 4.340 -0.001 0.000 0.211 45 L C 1.412 178.121 176.870 -0.269 0.000 1.071 45 L CA 2.000 56.691 54.840 -0.248 0.000 0.749 45 L CB -1.023 40.806 42.059 -0.385 0.000 0.890 45 L HN 0.279 nan 8.230 nan 0.000 0.431 46 W N 0.790 122.063 121.300 -0.045 0.000 2.381 46 W HA -0.200 4.460 4.660 -0.001 0.000 0.301 46 W C 2.657 179.157 176.519 -0.031 0.000 1.205 46 W CA 1.355 58.678 57.345 -0.036 0.000 1.285 46 W CB -0.290 29.154 29.460 -0.026 0.000 1.133 46 W HN 0.323 nan 8.180 nan 0.000 0.521 47 E N 0.686 121.002 120.200 0.195 0.000 2.049 47 E HA -0.297 4.053 4.350 -0.001 0.000 0.198 47 E C 2.241 178.872 176.600 0.052 0.000 1.007 47 E CA 2.106 58.569 56.400 0.104 0.000 0.809 47 E CB -0.406 29.338 29.700 0.073 0.000 0.749 47 E HN 0.142 nan 8.360 nan 0.000 0.450 48 A N 0.997 123.817 122.820 -0.001 0.000 1.902 48 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 48 A C 2.442 180.004 177.584 -0.038 0.000 1.181 48 A CA 1.946 53.961 52.037 -0.036 0.000 0.623 48 A CB -0.937 17.994 19.000 -0.114 0.000 0.818 48 A HN 0.466 nan 8.150 nan 0.000 0.443 49 A N -0.303 122.477 122.820 -0.067 0.000 1.877 49 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 49 A C 2.243 179.840 177.584 0.022 0.000 1.186 49 A CA 1.917 53.916 52.037 -0.064 0.000 0.620 49 A CB -0.487 18.428 19.000 -0.141 0.000 0.822 49 A HN 0.539 nan 8.150 nan 0.000 0.443 50 R N -0.455 120.090 120.500 0.076 0.000 2.081 50 R HA -0.073 4.267 4.340 -0.001 0.000 0.235 50 R C 2.276 178.603 176.300 0.044 0.000 1.131 50 R CA 1.423 57.569 56.100 0.076 0.000 0.960 50 R CB -0.472 29.880 30.300 0.087 0.000 0.856 50 R HN 0.438 nan 8.270 nan 0.000 0.436 51 A N 0.171 123.012 122.820 0.035 0.000 2.032 51 A HA -0.155 4.164 4.320 -0.001 0.000 0.221 51 A C 1.646 179.244 177.584 0.024 0.000 1.165 51 A CA 1.388 53.442 52.037 0.028 0.000 0.645 51 A CB -0.222 18.794 19.000 0.027 0.000 0.807 51 A HN 0.304 nan 8.150 nan 0.000 0.453 52 L N -1.836 119.399 121.223 0.019 0.000 2.693 52 L HA 0.475 4.815 4.340 -0.001 0.000 0.235 52 L C 1.149 178.030 176.870 0.018 0.000 1.127 52 L CA 0.819 55.669 54.840 0.017 0.000 0.914 52 L CB -0.219 41.846 42.059 0.011 0.000 1.193 52 L HN 0.536 nan 8.230 nan 0.000 0.502 53 A N -0.928 121.907 122.820 0.024 0.000 2.416 53 A HA -0.240 4.079 4.320 -0.001 0.000 0.293 53 A C 0.631 178.231 177.584 0.028 0.000 1.452 53 A CA 0.334 52.389 52.037 0.030 0.000 0.738 53 A CB -2.631 16.384 19.000 0.025 0.000 1.123 53 A HN 0.342 nan 8.150 nan 0.000 0.389 54 C N 2.997 122.313 119.300 0.027 0.000 2.648 54 C HA 0.466 4.926 4.460 -0.001 0.000 0.419 54 C C -0.524 174.489 174.990 0.038 0.000 1.352 54 C CA -0.133 58.897 59.018 0.020 0.000 1.816 54 C CB -0.250 27.488 27.740 -0.004 0.000 2.598 54 C HN 0.761 nan 8.230 nan 0.000 0.598 55 P HA 0.199 nan 4.420 nan 0.000 0.274 55 P C -2.555 174.768 177.300 0.038 0.000 1.231 55 P CA -1.186 61.932 63.100 0.030 0.000 0.790 55 P CB -0.278 31.433 31.700 0.019 0.000 0.951 56 P HA -0.051 nan 4.420 nan 0.000 0.260 56 P C 1.045 178.365 177.300 0.033 0.000 1.172 56 P CA 1.287 64.412 63.100 0.041 0.000 0.760 56 P CB -0.453 31.262 31.700 0.025 0.000 0.773 57 G N 2.972 111.798 108.800 0.044 0.000 2.168 57 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.257 57 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.257 57 G C 0.767 175.660 174.900 -0.012 0.000 0.997 57 G CA 0.533 45.644 45.100 0.019 0.000 0.708 57 G HN 0.643 nan 8.290 nan 0.000 0.520 58 S N -1.813 113.884 115.700 -0.006 0.000 2.556 58 S HA 0.631 5.100 4.470 -0.001 0.000 0.216 58 S C 0.300 174.852 174.600 -0.080 0.000 0.970 58 S CA 0.597 58.780 58.200 -0.028 0.000 0.912 58 S CB 0.832 64.032 63.200 -0.001 0.000 0.790 58 S HN 1.195 nan 8.310 nan 0.000 0.504 59 L N 1.092 122.264 121.223 -0.086 0.000 2.464 59 L HA 0.635 4.974 4.340 -0.001 0.000 0.266 59 L C -1.451 175.354 176.870 -0.109 0.000 0.965 59 L CA -0.466 54.271 54.840 -0.172 0.000 0.833 59 L CB 2.192 44.107 42.059 -0.240 0.000 1.296 59 L HN 0.185 nan 8.230 nan 0.000 0.405 60 E N 1.964 122.050 120.200 -0.191 0.000 2.274 60 E HA 0.491 4.840 4.350 -0.001 0.000 0.269 60 E C -1.152 175.457 176.600 0.015 0.000 0.891 60 E CA -0.486 55.888 56.400 -0.043 0.000 0.784 60 E CB 1.579 31.159 29.700 -0.199 0.000 1.225 60 E HN 0.746 nan 8.360 nan 0.000 0.412 61 T N 1.226 115.875 114.554 0.160 0.000 2.899 61 T HA 0.709 5.058 4.350 -0.001 0.000 0.284 61 T C 0.099 174.901 174.700 0.171 0.000 1.004 61 T CA -0.607 61.569 62.100 0.127 0.000 1.043 61 T CB 0.859 69.856 68.868 0.216 0.000 1.013 61 T HN 0.346 nan 8.240 nan 0.000 0.518 62 L N 0.467 121.768 121.223 0.131 0.000 2.518 62 L HA 0.423 4.763 4.340 -0.001 0.000 0.257 62 L C -0.471 176.448 176.870 0.082 0.000 0.980 62 L CA -1.033 53.882 54.840 0.125 0.000 0.837 62 L CB 2.652 44.797 42.059 0.144 0.000 1.410 62 L HN 0.684 nan 8.230 nan 0.000 0.410 63 Q N 2.746 122.589 119.800 0.073 0.000 2.261 63 Q HA 0.596 4.935 4.340 -0.001 0.000 0.252 63 Q C -1.491 174.539 176.000 0.050 0.000 0.915 63 Q CA -0.276 55.561 55.803 0.055 0.000 0.915 63 Q CB 1.771 30.540 28.738 0.052 0.000 1.204 63 Q HN 0.578 nan 8.270 nan 0.000 0.421 64 L N 4.116 125.364 121.223 0.042 0.000 2.753 64 L HA 0.216 4.556 4.340 -0.001 0.000 0.259 64 L C -1.687 175.206 176.870 0.038 0.000 0.958 64 L CA -0.468 54.398 54.840 0.044 0.000 0.955 64 L CB 1.627 43.713 42.059 0.044 0.000 1.317 64 L HN 0.584 nan 8.230 nan 0.000 0.436 65 D N 3.336 123.759 120.400 0.039 0.000 2.347 65 D HA 0.145 4.785 4.640 -0.001 0.000 0.235 65 D C 1.228 177.551 176.300 0.039 0.000 1.149 65 D CA -0.279 53.742 54.000 0.036 0.000 0.850 65 D CB 1.938 42.758 40.800 0.032 0.000 1.061 65 D HN 0.394 nan 8.370 nan 0.000 0.487 66 V N 3.276 123.214 119.914 0.041 0.000 2.828 66 V HA -0.164 3.956 4.120 -0.001 0.000 0.260 66 V C 1.679 177.798 176.094 0.041 0.000 1.101 66 V CA 1.233 63.560 62.300 0.045 0.000 1.123 66 V CB -0.637 31.213 31.823 0.045 0.000 0.704 66 V HN 0.435 nan 8.190 nan 0.000 0.493 67 R N 1.157 121.679 120.500 0.037 0.000 2.323 67 R HA 0.132 4.471 4.340 -0.001 0.000 0.198 67 R C 0.206 176.522 176.300 0.027 0.000 0.988 67 R CA 0.859 56.978 56.100 0.032 0.000 1.041 67 R CB -0.164 30.154 30.300 0.030 0.000 0.926 67 R HN 0.728 nan 8.270 nan 0.000 0.476 68 D N -0.824 119.593 120.400 0.029 0.000 2.476 68 D HA 0.091 4.731 4.640 -0.001 0.000 0.251 68 D C 0.430 176.744 176.300 0.024 0.000 1.291 68 D CA -0.475 53.539 54.000 0.024 0.000 0.939 68 D CB 1.387 42.200 40.800 0.022 0.000 1.221 68 D HN -0.125 nan 8.370 nan 0.000 0.567 69 S N 3.467 119.177 115.700 0.017 0.000 2.392 69 S HA -0.295 4.175 4.470 -0.001 0.000 0.232 69 S C 1.545 176.148 174.600 0.005 0.000 1.041 69 S CA 1.213 59.419 58.200 0.010 0.000 1.026 69 S CB -0.227 62.973 63.200 0.001 0.000 0.845 69 S HN 0.591 nan 8.310 nan 0.000 0.465 70 K N 1.254 121.657 120.400 0.006 0.000 2.148 70 K HA 0.081 4.401 4.320 -0.001 0.000 0.204 70 K C 2.497 179.104 176.600 0.012 0.000 1.050 70 K CA 1.070 57.360 56.287 0.004 0.000 0.942 70 K CB -0.318 32.185 32.500 0.005 0.000 0.724 70 K HN 0.273 nan 8.250 nan 0.000 0.446 71 S N 0.479 116.192 115.700 0.022 0.000 2.383 71 S HA -0.089 4.380 4.470 -0.001 0.000 0.227 71 S C 1.938 176.566 174.600 0.046 0.000 1.026 71 S CA 0.822 59.042 58.200 0.033 0.000 0.981 71 S CB -0.106 63.116 63.200 0.036 0.000 0.818 71 S HN 0.078 nan 8.310 nan 0.000 0.472 72 V N 1.910 121.854 119.914 0.050 0.000 2.307 72 V HA -0.097 4.023 4.120 -0.001 0.000 0.245 72 V C 2.765 178.890 176.094 0.051 0.000 1.045 72 V CA 1.667 64.019 62.300 0.086 0.000 1.024 72 V CB -1.349 30.524 31.823 0.085 0.000 0.651 72 V HN 0.566 nan 8.190 nan 0.000 0.449 73 A N 0.304 123.116 122.820 -0.014 0.000 1.851 73 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 73 A C 2.471 180.038 177.584 -0.029 0.000 1.195 73 A CA 2.484 54.484 52.037 -0.063 0.000 0.622 73 A CB -1.141 17.828 19.000 -0.052 0.000 0.831 73 A HN 0.572 nan 8.150 nan 0.000 0.444 74 A N -0.136 122.683 122.820 -0.002 0.000 1.859 74 A HA -0.005 4.315 4.320 -0.001 0.000 0.218 74 A C 2.603 180.204 177.584 0.028 0.000 1.209 74 A CA 3.155 55.199 52.037 0.011 0.000 0.639 74 A CB -1.440 17.573 19.000 0.021 0.000 0.835 74 A HN 1.336 nan 8.150 nan 0.000 0.450 75 A N -0.695 122.159 122.820 0.057 0.000 1.873 75 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 75 A C 2.264 179.898 177.584 0.083 0.000 1.193 75 A CA 2.254 54.333 52.037 0.069 0.000 0.629 75 A CB -0.698 18.356 19.000 0.090 0.000 0.826 75 A HN 0.595 nan 8.150 nan 0.000 0.447 76 R N 0.127 120.733 120.500 0.177 0.000 2.134 76 R HA -0.233 4.107 4.340 -0.001 0.000 0.248 76 R C 1.368 177.671 176.300 0.004 0.000 1.143 76 R CA 2.167 58.355 56.100 0.147 0.000 0.957 76 R CB -0.335 29.767 30.300 -0.329 0.000 0.867 76 R HN 0.700 nan 8.270 nan 0.000 0.441 77 E N -0.456 119.728 120.200 -0.027 0.000 2.463 77 E HA -0.009 4.341 4.350 -0.001 0.000 0.191 77 E C 1.025 177.612 176.600 -0.022 0.000 1.083 77 E CA -0.017 56.364 56.400 -0.031 0.000 0.872 77 E CB 0.347 30.029 29.700 -0.030 0.000 0.966 77 E HN 0.179 nan 8.360 nan 0.000 0.491 78 R N 0.133 120.610 120.500 -0.037 0.000 2.362 78 R HA 0.119 4.459 4.340 -0.001 0.000 0.227 78 R C 0.011 176.249 176.300 -0.103 0.000 0.905 78 R CA 0.054 56.141 56.100 -0.022 0.000 1.067 78 R CB 0.568 30.880 30.300 0.021 0.000 1.078 78 R HN 0.003 nan 8.270 nan 0.000 0.516 79 V N 3.441 123.223 119.914 -0.221 0.000 2.242 79 V HA -0.055 4.065 4.120 -0.001 0.000 0.242 79 V C 1.968 178.032 176.094 -0.049 0.000 1.240 79 V CA 0.512 62.597 62.300 -0.358 0.000 1.211 79 V CB -0.081 31.547 31.823 -0.324 0.000 1.338 79 V HN 0.391 nan 8.190 nan 0.000 0.499 80 T N 1.792 116.398 114.554 0.086 0.000 2.680 80 T HA -0.281 4.069 4.350 -0.001 0.000 0.268 80 T C 1.333 176.089 174.700 0.092 0.000 1.033 80 T CA 1.837 64.001 62.100 0.108 0.000 1.152 80 T CB -0.259 68.696 68.868 0.144 0.000 0.859 80 T HN 0.568 nan 8.240 nan 0.000 0.452 81 E N 1.716 121.989 120.200 0.121 0.000 2.463 81 E HA 0.261 4.611 4.350 -0.001 0.000 0.201 81 E C 1.699 178.338 176.600 0.065 0.000 1.045 81 E CA 0.563 57.020 56.400 0.097 0.000 0.872 81 E CB -1.277 28.495 29.700 0.121 0.000 0.797 81 E HN 0.798 nan 8.360 nan 0.000 0.538 82 G N 1.362 110.189 108.800 0.045 0.000 2.249 82 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.273 82 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.273 82 G C -0.105 174.820 174.900 0.041 0.000 1.036 82 G CA 0.721 45.840 45.100 0.030 0.000 0.824 82 G HN 0.471 nan 8.290 nan 0.000 0.504 83 R N -3.049 117.485 120.500 0.057 0.000 2.687 83 R HA 0.644 4.983 4.340 -0.001 0.000 0.265 83 R C -1.476 174.878 176.300 0.091 0.000 1.048 83 R CA -1.127 55.018 56.100 0.075 0.000 0.884 83 R CB 1.167 31.508 30.300 0.069 0.000 1.258 83 R HN 0.395 nan 8.270 nan 0.000 0.469 84 V N 2.187 122.167 119.914 0.111 0.000 2.444 84 V HA 0.230 4.350 4.120 -0.001 0.000 0.294 84 V C -0.253 175.891 176.094 0.084 0.000 1.022 84 V CA -0.502 61.851 62.300 0.088 0.000 0.850 84 V CB 1.674 33.533 31.823 0.059 0.000 0.992 84 V HN 0.893 nan 8.190 nan 0.000 0.426 85 D N 2.681 123.132 120.400 0.086 0.000 2.162 85 D HA 0.047 4.687 4.640 -0.001 0.000 0.205 85 D C 0.378 176.723 176.300 0.075 0.000 0.964 85 D CA 1.310 55.364 54.000 0.090 0.000 0.847 85 D CB 0.830 41.694 40.800 0.108 0.000 0.988 85 D HN 0.331 nan 8.370 nan 0.000 0.480 86 V N 1.697 121.641 119.914 0.051 0.000 2.487 86 V HA 0.300 4.420 4.120 -0.001 0.000 0.298 86 V C -0.724 175.344 176.094 -0.044 0.000 1.028 86 V CA -0.841 61.467 62.300 0.013 0.000 0.860 86 V CB 2.527 34.349 31.823 -0.002 0.000 0.991 86 V HN -0.055 nan 8.190 nan 0.000 0.427 87 L N 6.514 127.705 121.223 -0.053 0.000 2.316 87 L HA 0.636 4.975 4.340 -0.001 0.000 0.280 87 L C -0.537 176.279 176.870 -0.088 0.000 1.006 87 L CA -0.017 54.749 54.840 -0.123 0.000 0.836 87 L CB 1.652 43.644 42.059 -0.111 0.000 1.221 87 L HN 0.458 nan 8.230 nan 0.000 0.418 88 V N 4.635 124.476 119.914 -0.122 0.000 2.333 88 V HA 0.257 4.377 4.120 -0.001 0.000 0.274 88 V C -0.237 175.807 176.094 -0.083 0.000 1.028 88 V CA -0.506 61.741 62.300 -0.089 0.000 0.851 88 V CB 0.862 32.588 31.823 -0.161 0.000 1.000 88 V HN 0.833 nan 8.190 nan 0.000 0.456 89 C N 4.643 123.925 119.300 -0.030 0.000 2.225 89 C HA 0.318 4.778 4.460 -0.001 0.000 0.328 89 C C 1.493 176.483 174.990 -0.001 0.000 1.187 89 C CA -0.438 58.566 59.018 -0.022 0.000 1.665 89 C CB -0.850 26.891 27.740 0.001 0.000 2.253 89 C HN 1.000 nan 8.230 nan 0.000 0.497 90 N N 1.552 120.239 118.700 -0.022 0.000 2.317 90 N HA 0.179 4.918 4.740 -0.001 0.000 0.199 90 N C 0.846 176.365 175.510 0.016 0.000 1.145 90 N CA 0.178 53.221 53.050 -0.011 0.000 0.882 90 N CB 0.158 38.592 38.487 -0.089 0.000 1.113 90 N HN 0.745 nan 8.380 nan 0.000 0.486 91 A N -0.128 122.703 122.820 0.018 0.000 2.547 91 A HA 0.513 4.833 4.320 -0.001 0.000 0.233 91 A C 0.704 178.345 177.584 0.094 0.000 1.067 91 A CA 0.823 52.891 52.037 0.053 0.000 0.763 91 A CB -0.469 18.558 19.000 0.045 0.000 1.007 91 A HN 0.483 nan 8.150 nan 0.000 0.506 92 G N -0.660 108.230 108.800 0.150 0.000 2.358 92 G HA2 0.484 4.444 3.960 -0.001 0.000 0.301 92 G HA3 0.484 4.444 3.960 -0.001 0.000 0.301 92 G C -1.334 173.784 174.900 0.362 0.000 1.539 92 G CA -0.806 44.435 45.100 0.235 0.000 0.893 92 G HN 0.795 nan 8.290 nan 0.000 0.636 93 L N -0.219 121.230 121.223 0.375 0.000 2.283 93 L HA 0.892 5.232 4.340 -0.001 0.000 0.259 93 L C 0.864 177.855 176.870 0.201 0.000 1.027 93 L CA -0.913 54.066 54.840 0.231 0.000 0.828 93 L CB 2.185 44.318 42.059 0.123 0.000 1.380 93 L HN 0.907 nan 8.230 nan 0.000 0.425 94 G N 0.349 108.925 108.800 -0.373 0.000 2.537 94 G HA2 0.682 4.641 3.960 -0.001 0.000 0.323 94 G HA3 0.682 4.641 3.960 -0.001 0.000 0.323 94 G C -1.781 172.974 174.900 -0.241 0.000 1.207 94 G CA -0.361 44.386 45.100 -0.589 0.000 0.976 94 G HN 0.388 nan 8.290 nan 0.000 0.487 95 L N 0.365 121.506 121.223 -0.137 0.000 2.845 95 L HA 0.511 4.850 4.340 -0.001 0.000 0.253 95 L C -2.041 174.837 176.870 0.012 0.000 0.959 95 L CA -0.601 54.220 54.840 -0.032 0.000 1.001 95 L CB 1.590 43.668 42.059 0.031 0.000 1.374 95 L HN 0.507 nan 8.230 nan 0.000 0.469 96 L N 5.023 126.248 121.223 0.003 0.000 2.316 96 L HA 1.054 5.394 4.340 -0.001 0.000 0.280 96 L C -0.001 176.899 176.870 0.051 0.000 1.006 96 L CA 0.584 55.472 54.840 0.079 0.000 0.836 96 L CB 1.040 43.163 42.059 0.107 0.000 1.221 96 L HN 0.820 nan 8.230 nan 0.000 0.418 97 G N 3.908 112.666 108.800 -0.070 0.000 2.338 97 G HA2 0.305 4.265 3.960 -0.001 0.000 0.295 97 G HA3 0.305 4.265 3.960 -0.001 0.000 0.295 97 G C -3.365 171.392 174.900 -0.238 0.000 1.461 97 G CA -0.872 43.931 45.100 -0.494 0.000 0.817 97 G HN 0.314 nan 8.290 nan 0.000 0.556 98 P HA 0.135 nan 4.420 nan 0.000 0.262 98 P C 1.272 178.557 177.300 -0.024 0.000 1.182 98 P CA -0.372 62.762 63.100 0.057 0.000 0.761 98 P CB 0.948 32.644 31.700 -0.007 0.000 0.795 99 L N 5.180 126.384 121.223 -0.030 0.000 2.021 99 L HA -0.243 4.097 4.340 -0.001 0.000 0.215 99 L C 1.957 178.811 176.870 -0.027 0.000 1.074 99 L CA 1.951 56.770 54.840 -0.036 0.000 0.760 99 L CB -0.998 41.032 42.059 -0.047 0.000 0.889 99 L HN 0.462 nan 8.230 nan 0.000 0.433 100 E N -0.754 119.434 120.200 -0.020 0.000 2.515 100 E HA -0.138 4.211 4.350 -0.001 0.000 0.201 100 E C 1.614 178.205 176.600 -0.014 0.000 1.071 100 E CA 0.964 57.355 56.400 -0.013 0.000 0.880 100 E CB -0.273 29.424 29.700 -0.005 0.000 0.828 100 E HN 0.619 nan 8.360 nan 0.000 0.540 101 A N 1.221 124.025 122.820 -0.025 0.000 2.063 101 A HA 0.223 4.543 4.320 -0.001 0.000 0.211 101 A C 1.342 178.909 177.584 -0.029 0.000 1.177 101 A CA -0.272 51.746 52.037 -0.031 0.000 0.759 101 A CB -0.036 18.923 19.000 -0.068 0.000 0.857 101 A HN 0.160 nan 8.150 nan 0.000 0.468 102 L N 1.117 122.322 121.223 -0.030 0.000 2.367 102 L HA 0.439 4.778 4.340 -0.001 0.000 0.275 102 L C 1.050 177.915 176.870 -0.009 0.000 1.129 102 L CA -0.472 54.356 54.840 -0.019 0.000 0.839 102 L CB 0.385 42.436 42.059 -0.014 0.000 1.133 102 L HN 0.263 nan 8.230 nan 0.000 0.453 103 G N 1.488 110.285 108.800 -0.005 0.000 2.569 103 G HA2 0.076 4.035 3.960 -0.001 0.000 0.249 103 G HA3 0.076 4.035 3.960 -0.001 0.000 0.249 103 G C 0.527 175.428 174.900 0.002 0.000 1.216 103 G CA -0.378 44.722 45.100 -0.001 0.000 0.845 103 G HN 0.852 nan 8.290 nan 0.000 0.568 104 E N -0.308 119.893 120.200 0.002 0.000 2.110 104 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 104 E C 1.545 178.149 176.600 0.007 0.000 0.988 104 E CA 1.071 57.474 56.400 0.004 0.000 0.804 104 E CB 0.176 29.877 29.700 0.003 0.000 0.745 104 E HN 0.483 nan 8.360 nan 0.000 0.458 105 D N -0.073 120.331 120.400 0.007 0.000 2.183 105 D HA -0.092 4.548 4.640 -0.001 0.000 0.203 105 D C 1.745 178.053 176.300 0.013 0.000 0.969 105 D CA 0.934 54.940 54.000 0.010 0.000 0.842 105 D CB -0.075 40.730 40.800 0.009 0.000 0.957 105 D HN 0.152 nan 8.370 nan 0.000 0.484 106 A N 0.699 123.526 122.820 0.011 0.000 1.873 106 A HA -0.124 4.195 4.320 -0.001 0.000 0.215 106 A C 2.539 180.136 177.584 0.022 0.000 1.186 106 A CA 1.102 53.147 52.037 0.013 0.000 0.616 106 A CB -0.807 18.197 19.000 0.006 0.000 0.823 106 A HN 0.121 nan 8.150 nan 0.000 0.442 107 V N -0.063 119.862 119.914 0.019 0.000 2.332 107 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 107 V C 3.045 179.156 176.094 0.028 0.000 1.055 107 V CA 2.097 64.412 62.300 0.025 0.000 1.038 107 V CB -1.225 30.607 31.823 0.015 0.000 0.651 107 V HN 0.636 nan 8.190 nan 0.000 0.450 108 A N -1.090 121.743 122.820 0.022 0.000 1.841 108 A HA -0.214 4.106 4.320 -0.001 0.000 0.214 108 A C 2.501 180.104 177.584 0.030 0.000 1.195 108 A CA 2.111 54.161 52.037 0.023 0.000 0.611 108 A CB -0.992 18.018 19.000 0.017 0.000 0.835 108 A HN 0.437 nan 8.150 nan 0.000 0.443 109 S N -0.545 115.173 115.700 0.030 0.000 2.380 109 S HA -0.220 4.250 4.470 -0.001 0.000 0.229 109 S C 1.962 176.592 174.600 0.050 0.000 1.050 109 S CA 1.899 60.120 58.200 0.035 0.000 1.100 109 S CB -0.666 62.551 63.200 0.029 0.000 0.984 109 S HN 0.362 nan 8.310 nan 0.000 0.434 110 V N 1.903 121.853 119.914 0.060 0.000 2.278 110 V HA -0.240 3.879 4.120 -0.001 0.000 0.251 110 V C 2.233 178.380 176.094 0.087 0.000 1.062 110 V CA 2.019 64.374 62.300 0.092 0.000 1.038 110 V CB -0.698 31.188 31.823 0.104 0.000 0.646 110 V HN 0.459 nan 8.190 nan 0.000 0.447 111 L N -0.410 120.852 121.223 0.064 0.000 2.109 111 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 111 L C 2.380 179.277 176.870 0.045 0.000 1.086 111 L CA 1.685 56.555 54.840 0.051 0.000 0.760 111 L CB -0.565 41.516 42.059 0.037 0.000 0.910 111 L HN 0.401 nan 8.230 nan 0.000 0.437 112 D N -0.245 120.181 120.400 0.042 0.000 2.084 112 D HA -0.145 4.495 4.640 -0.001 0.000 0.196 112 D C 2.153 178.480 176.300 0.045 0.000 0.985 112 D CA 1.164 55.187 54.000 0.038 0.000 0.826 112 D CB 0.077 40.897 40.800 0.033 0.000 0.978 112 D HN -0.043 nan 8.370 nan 0.000 0.456 113 V N 0.712 120.659 119.914 0.055 0.000 2.216 113 V HA -0.265 3.855 4.120 -0.001 0.000 0.243 113 V C 2.201 178.338 176.094 0.072 0.000 1.044 113 V CA 2.054 64.393 62.300 0.064 0.000 0.995 113 V CB -0.803 31.066 31.823 0.077 0.000 0.633 113 V HN 0.202 nan 8.190 nan 0.000 0.446 114 N N 0.071 118.825 118.700 0.090 0.000 2.007 114 N HA -0.159 4.580 4.740 -0.001 0.000 0.197 114 N C 1.557 177.100 175.510 0.055 0.000 1.050 114 N CA 1.974 55.077 53.050 0.087 0.000 0.856 114 N CB -0.821 37.730 38.487 0.108 0.000 1.050 114 N HN 0.344 nan 8.380 nan 0.000 0.423 115 V N -0.071 119.872 119.914 0.048 0.000 2.249 115 V HA -0.071 4.049 4.120 -0.001 0.000 0.239 115 V C 2.340 178.454 176.094 0.032 0.000 1.038 115 V CA 1.054 63.375 62.300 0.034 0.000 1.005 115 V CB -0.782 31.059 31.823 0.030 0.000 0.646 115 V HN 0.073 nan 8.190 nan 0.000 0.455 116 V N 1.387 121.321 119.914 0.032 0.000 2.469 116 V HA -0.190 3.930 4.120 -0.001 0.000 0.251 116 V C 2.663 178.777 176.094 0.033 0.000 1.064 116 V CA 2.136 64.453 62.300 0.029 0.000 1.066 116 V CB -1.550 30.288 31.823 0.025 0.000 0.667 116 V HN 0.644 nan 8.190 nan 0.000 0.461 117 G N -0.120 108.704 108.800 0.039 0.000 2.440 117 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.218 117 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.218 117 G C 1.669 176.595 174.900 0.044 0.000 1.154 117 G CA 1.658 46.784 45.100 0.043 0.000 0.767 117 G HN 0.507 nan 8.290 nan 0.000 0.552 118 T N 0.685 115.263 114.554 0.039 0.000 2.851 118 T HA -0.034 4.315 4.350 -0.001 0.000 0.262 118 T C 2.527 177.248 174.700 0.036 0.000 1.043 118 T CA 0.888 63.010 62.100 0.036 0.000 1.140 118 T CB -0.261 68.623 68.868 0.027 0.000 0.872 118 T HN 0.047 nan 8.240 nan 0.000 0.446 119 V N 2.267 122.198 119.914 0.028 0.000 2.282 119 V HA -0.263 3.856 4.120 -0.001 0.000 0.249 119 V C 2.611 178.721 176.094 0.027 0.000 1.057 119 V CA 1.772 64.085 62.300 0.021 0.000 1.032 119 V CB -0.633 31.199 31.823 0.015 0.000 0.645 119 V HN 0.462 nan 8.190 nan 0.000 0.447 120 R N -1.157 119.364 120.500 0.034 0.000 2.148 120 R HA -0.053 4.287 4.340 -0.001 0.000 0.227 120 R C 2.194 178.537 176.300 0.071 0.000 1.103 120 R CA 1.054 57.176 56.100 0.038 0.000 0.983 120 R CB -0.304 30.018 30.300 0.037 0.000 0.874 120 R HN 0.395 nan 8.270 nan 0.000 0.451 121 M N 0.638 120.299 119.600 0.102 0.000 2.134 121 M HA -0.036 4.444 4.480 -0.001 0.000 0.262 121 M C 2.359 178.786 176.300 0.212 0.000 1.076 121 M CA 1.457 56.873 55.300 0.193 0.000 1.143 121 M CB -0.744 31.929 32.600 0.120 0.000 1.346 121 M HN 0.106 nan 8.290 nan 0.000 0.421 122 L N 0.373 121.662 121.223 0.110 0.000 1.970 122 L HA -0.296 4.044 4.340 -0.001 0.000 0.212 122 L C 2.646 179.545 176.870 0.049 0.000 1.071 122 L CA 1.544 56.432 54.840 0.081 0.000 0.751 122 L CB -1.240 40.838 42.059 0.032 0.000 0.889 122 L HN 0.414 nan 8.230 nan 0.000 0.432 123 Q N 0.387 120.195 119.800 0.014 0.000 2.156 123 Q HA -0.280 4.060 4.340 -0.001 0.000 0.211 123 Q C 2.210 178.168 176.000 -0.070 0.000 0.995 123 Q CA 1.968 57.755 55.803 -0.026 0.000 0.877 123 Q CB -0.628 28.093 28.738 -0.028 0.000 0.920 123 Q HN 0.592 nan 8.270 nan 0.000 0.416 124 A N 0.219 122.980 122.820 -0.099 0.000 1.935 124 A HA 0.034 4.354 4.320 -0.001 0.000 0.214 124 A C 1.671 178.955 177.584 -0.501 0.000 1.178 124 A CA 0.652 52.492 52.037 -0.328 0.000 0.640 124 A CB -0.329 18.395 19.000 -0.461 0.000 0.825 124 A HN 0.302 nan 8.150 nan 0.000 0.447 125 F N -0.105 119.825 119.950 -0.032 0.000 2.123 125 F HA 0.107 4.634 4.527 -0.001 0.000 0.289 125 F C 2.096 177.875 175.800 -0.036 0.000 1.099 125 F CA 0.573 58.554 58.000 -0.032 0.000 1.234 125 F CB -0.769 38.214 39.000 -0.028 0.000 1.034 125 F HN 0.016 nan 8.300 nan 0.000 0.479 126 L N 0.325 121.595 121.223 0.078 0.000 2.058 126 L HA -0.278 4.061 4.340 -0.001 0.000 0.226 126 L C -0.298 176.548 176.870 -0.040 0.000 1.089 126 L CA 2.170 57.010 54.840 0.001 0.000 0.799 126 L CB -2.227 39.803 42.059 -0.047 0.000 0.900 126 L HN 0.114 nan 8.230 nan 0.000 0.442 127 P HA -0.238 nan 4.420 nan 0.000 0.213 127 P C 1.158 178.439 177.300 -0.032 0.000 1.176 127 P CA 2.118 65.182 63.100 -0.060 0.000 0.919 127 P CB -0.078 31.581 31.700 -0.067 0.000 0.791 128 D N -1.821 118.563 120.400 -0.027 0.000 2.178 128 D HA -0.157 4.482 4.640 -0.001 0.000 0.201 128 D C 1.976 178.291 176.300 0.025 0.000 0.980 128 D CA 0.994 54.994 54.000 -0.001 0.000 0.842 128 D CB -0.513 40.283 40.800 -0.007 0.000 0.948 128 D HN -0.007 nan 8.370 nan 0.000 0.472 129 M N -0.185 119.435 119.600 0.033 0.000 2.117 129 M HA -0.142 4.337 4.480 -0.001 0.000 0.262 129 M C 2.053 178.379 176.300 0.045 0.000 1.065 129 M CA 1.462 56.790 55.300 0.047 0.000 1.114 129 M CB 0.038 32.664 32.600 0.044 0.000 1.361 129 M HN -0.041 nan 8.290 nan 0.000 0.408 130 K N -0.857 119.552 120.400 0.015 0.000 2.026 130 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 130 K C 2.026 178.684 176.600 0.096 0.000 1.048 130 K CA 1.088 57.404 56.287 0.048 0.000 0.929 130 K CB -0.152 32.309 32.500 -0.064 0.000 0.713 130 K HN 0.049 nan 8.250 nan 0.000 0.439 131 R N 1.214 121.748 120.500 0.057 0.000 2.097 131 R HA -0.101 4.238 4.340 -0.001 0.000 0.236 131 R C 2.104 178.440 176.300 0.061 0.000 1.135 131 R CA 1.621 57.754 56.100 0.056 0.000 0.934 131 R CB -0.563 29.756 30.300 0.033 0.000 0.846 131 R HN 0.095 nan 8.270 nan 0.000 0.431 132 R N -1.551 118.982 120.500 0.056 0.000 2.139 132 R HA -0.123 4.216 4.340 -0.001 0.000 0.243 132 R C 1.174 177.514 176.300 0.066 0.000 1.145 132 R CA 1.632 57.766 56.100 0.057 0.000 0.976 132 R CB -0.207 30.128 30.300 0.059 0.000 0.866 132 R HN 0.586 nan 8.270 nan 0.000 0.449 133 G N -1.036 107.814 108.800 0.083 0.000 2.195 133 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.246 133 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.246 133 G C -0.070 174.882 174.900 0.087 0.000 0.984 133 G CA 0.388 45.540 45.100 0.087 0.000 0.633 133 G HN 0.557 nan 8.290 nan 0.000 0.525 134 S N -0.999 114.753 115.700 0.086 0.000 2.540 134 S HA 0.946 5.415 4.470 -0.001 0.000 0.275 134 S C -0.286 174.376 174.600 0.103 0.000 1.123 134 S CA 0.295 58.557 58.200 0.103 0.000 0.907 134 S CB 2.602 65.862 63.200 0.099 0.000 1.081 134 S HN 2.163 nan 8.310 nan 0.000 0.476 135 G N 1.454 110.334 108.800 0.135 0.000 2.404 135 G HA2 0.534 4.493 3.960 -0.001 0.000 0.298 135 G HA3 0.534 4.493 3.960 -0.001 0.000 0.298 135 G C -2.160 172.838 174.900 0.164 0.000 1.577 135 G CA -1.032 44.142 45.100 0.123 0.000 0.847 135 G HN 0.623 nan 8.290 nan 0.000 0.598 136 R N 0.309 120.884 120.500 0.126 0.000 2.513 136 R HA 0.656 4.996 4.340 -0.001 0.000 0.301 136 R C -1.017 175.324 176.300 0.069 0.000 0.968 136 R CA -0.800 55.374 56.100 0.124 0.000 0.872 136 R CB 1.794 32.141 30.300 0.079 0.000 1.177 136 R HN 0.415 nan 8.270 nan 0.000 0.444 137 V N 5.207 125.161 119.914 0.067 0.000 2.409 137 V HA 0.498 4.618 4.120 -0.001 0.000 0.291 137 V C -0.152 175.964 176.094 0.037 0.000 1.020 137 V CA -0.699 61.623 62.300 0.036 0.000 0.848 137 V CB 1.795 33.638 31.823 0.032 0.000 0.990 137 V HN 0.498 nan 8.190 nan 0.000 0.430 138 L N 5.667 126.911 121.223 0.036 0.000 2.356 138 L HA 0.701 5.041 4.340 -0.001 0.000 0.277 138 L C -0.761 176.160 176.870 0.085 0.000 0.996 138 L CA -0.810 54.063 54.840 0.055 0.000 0.822 138 L CB 2.172 44.298 42.059 0.111 0.000 1.256 138 L HN 0.316 nan 8.230 nan 0.000 0.413 139 V N 1.041 120.988 119.914 0.056 0.000 2.459 139 V HA 0.252 4.372 4.120 -0.001 0.000 0.295 139 V C 0.353 176.491 176.094 0.072 0.000 1.029 139 V CA -0.595 61.739 62.300 0.056 0.000 0.874 139 V CB 1.840 33.667 31.823 0.008 0.000 0.985 139 V HN 0.736 nan 8.190 nan 0.000 0.438 140 T N 4.972 119.606 114.554 0.134 0.000 2.759 140 T HA 0.192 4.542 4.350 -0.001 0.000 0.273 140 T C 0.878 175.577 174.700 -0.002 0.000 0.938 140 T CA 0.505 62.686 62.100 0.135 0.000 1.197 140 T CB 0.064 69.030 68.868 0.163 0.000 0.887 140 T HN 0.957 nan 8.240 nan 0.000 0.540 141 G N 2.124 110.875 108.800 -0.082 0.000 2.683 141 G HA2 0.456 4.415 3.960 -0.001 0.000 0.260 141 G HA3 0.456 4.415 3.960 -0.001 0.000 0.260 141 G C -0.261 174.572 174.900 -0.112 0.000 1.238 141 G CA -0.520 44.503 45.100 -0.129 0.000 0.934 141 G HN 0.746 nan 8.290 nan 0.000 0.534 142 S N -1.937 113.683 115.700 -0.132 0.000 2.548 142 S HA 0.210 4.680 4.470 -0.001 0.000 0.278 142 S C 0.555 175.080 174.600 -0.125 0.000 1.150 142 S CA -0.408 57.728 58.200 -0.106 0.000 0.907 142 S CB 1.624 64.776 63.200 -0.081 0.000 1.108 142 S HN 0.545 nan 8.310 nan 0.000 0.459 143 V N 4.511 124.360 119.914 -0.110 0.000 2.515 143 V HA 0.038 4.157 4.120 -0.001 0.000 0.250 143 V C 2.403 178.435 176.094 -0.104 0.000 1.058 143 V CA 2.627 64.849 62.300 -0.130 0.000 1.064 143 V CB -0.733 30.927 31.823 -0.272 0.000 0.675 143 V HN 1.019 nan 8.190 nan 0.000 0.461 144 G N -0.714 108.069 108.800 -0.028 0.000 2.708 144 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.210 144 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.210 144 G C 1.246 176.117 174.900 -0.048 0.000 1.141 144 G CA 0.651 45.786 45.100 0.059 0.000 0.788 144 G HN 0.614 nan 8.290 nan 0.000 0.531 145 G N -0.299 108.367 108.800 -0.224 0.000 3.088 145 G HA2 0.290 4.249 3.960 -0.001 0.000 0.217 145 G HA3 0.290 4.249 3.960 -0.001 0.000 0.217 145 G C 1.197 175.624 174.900 -0.787 0.000 1.159 145 G CA -0.115 44.731 45.100 -0.423 0.000 0.760 145 G HN 0.404 nan 8.290 nan 0.000 0.550 146 L N -0.623 120.265 121.223 -0.558 0.000 2.717 146 L HA 0.490 4.830 4.340 -0.001 0.000 0.239 146 L C 0.538 177.177 176.870 -0.384 0.000 1.086 146 L CA 0.223 54.777 54.840 -0.477 0.000 0.897 146 L CB 0.264 42.218 42.059 -0.174 0.000 1.214 146 L HN 0.291 nan 8.230 nan 0.000 0.508 147 M N -2.096 117.395 119.600 -0.181 0.000 2.562 147 M HA 0.544 5.023 4.480 -0.001 0.000 0.281 147 M C -0.410 176.083 176.300 0.323 0.000 1.195 147 M CA -0.632 54.694 55.300 0.042 0.000 0.888 147 M CB 1.268 33.800 32.600 -0.114 0.000 1.731 147 M HN -0.123 nan 8.290 nan 0.000 0.493 148 G N 2.522 111.546 108.800 0.373 0.000 2.398 148 G HA2 0.539 4.498 3.960 -0.001 0.000 0.246 148 G HA3 0.539 4.498 3.960 -0.001 0.000 0.246 148 G C -0.950 174.165 174.900 0.358 0.000 1.289 148 G CA -0.486 44.822 45.100 0.346 0.000 0.869 148 G HN 0.666 nan 8.290 nan 0.000 0.543 149 L N 4.472 125.852 121.223 0.262 0.000 2.381 149 L HA 0.370 4.710 4.340 -0.001 0.000 0.274 149 L C -2.031 174.912 176.870 0.122 0.000 0.988 149 L CA -2.207 52.775 54.840 0.236 0.000 0.824 149 L CB 2.714 44.945 42.059 0.286 0.000 1.263 149 L HN 0.365 nan 8.230 nan 0.000 0.410 150 P HA 0.039 nan 4.420 nan 0.000 0.269 150 P C 0.163 177.329 177.300 -0.222 0.000 1.217 150 P CA 0.001 63.044 63.100 -0.095 0.000 0.783 150 P CB 0.231 31.980 31.700 0.082 0.000 0.898 151 F N -1.071 118.784 119.950 -0.158 0.000 3.109 151 F HA -0.249 4.277 4.527 -0.001 0.000 0.278 151 F C 0.620 176.339 175.800 -0.136 0.000 0.890 151 F CA 1.267 59.152 58.000 -0.191 0.000 0.972 151 F CB -2.766 36.136 39.000 -0.163 0.000 1.070 151 F HN 0.375 nan 8.300 nan 0.000 0.578 152 N N -0.863 117.867 118.700 0.050 0.000 2.240 152 N HA 0.132 4.871 4.740 -0.001 0.000 0.240 152 N C 0.731 176.344 175.510 0.172 0.000 1.277 152 N CA 0.299 53.447 53.050 0.162 0.000 0.873 152 N CB 0.159 38.813 38.487 0.278 0.000 1.222 152 N HN 0.283 nan 8.380 nan 0.000 0.507 153 D N -0.063 120.379 120.400 0.070 0.000 2.160 153 D HA -0.235 4.405 4.640 -0.001 0.000 0.189 153 D C 1.601 177.934 176.300 0.054 0.000 1.003 153 D CA 1.331 55.351 54.000 0.033 0.000 0.846 153 D CB -0.421 40.362 40.800 -0.028 0.000 0.949 153 D HN 0.005 nan 8.370 nan 0.000 0.446 154 V N -0.349 119.608 119.914 0.072 0.000 2.358 154 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 154 V C 2.111 178.292 176.094 0.145 0.000 1.047 154 V CA 1.519 63.866 62.300 0.079 0.000 1.035 154 V CB -0.815 31.047 31.823 0.065 0.000 0.658 154 V HN 0.198 nan 8.190 nan 0.000 0.452 155 Y N 1.248 121.594 120.300 0.077 0.000 2.069 155 Y HA -0.362 4.188 4.550 -0.001 0.000 0.278 155 Y C 2.577 178.566 175.900 0.148 0.000 1.175 155 Y CA 1.963 60.137 58.100 0.123 0.000 1.134 155 Y CB -0.935 37.618 38.460 0.155 0.000 0.965 155 Y HN 0.311 nan 8.280 nan 0.000 0.498 156 C N 0.374 119.734 119.300 0.100 0.000 2.432 156 C HA 0.006 4.466 4.460 -0.001 0.000 0.280 156 C C 3.021 178.076 174.990 0.108 0.000 1.353 156 C CA 0.671 59.742 59.018 0.090 0.000 1.766 156 C CB -1.977 25.904 27.740 0.235 0.000 1.924 156 C HN 0.712 nan 8.230 nan 0.000 0.509 157 A N 1.495 124.326 122.820 0.018 0.000 1.930 157 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 157 A C 2.348 179.954 177.584 0.037 0.000 1.175 157 A CA 2.195 54.215 52.037 -0.028 0.000 0.627 157 A CB -0.797 18.177 19.000 -0.043 0.000 0.815 157 A HN 0.668 nan 8.150 nan 0.000 0.443 158 S N -1.176 114.540 115.700 0.027 0.000 2.489 158 S HA -0.020 4.449 4.470 -0.001 0.000 0.228 158 S C 1.712 176.304 174.600 -0.013 0.000 0.995 158 S CA 1.001 59.214 58.200 0.021 0.000 0.934 158 S CB -0.081 63.144 63.200 0.042 0.000 0.771 158 S HN 0.382 nan 8.310 nan 0.000 0.522 159 K N 0.398 120.756 120.400 -0.070 0.000 2.243 159 K HA 0.232 4.551 4.320 -0.001 0.000 0.201 159 K C 1.349 177.949 176.600 -0.000 0.000 1.051 159 K CA 0.476 56.688 56.287 -0.124 0.000 0.970 159 K CB -0.567 31.729 32.500 -0.341 0.000 0.755 159 K HN 0.456 nan 8.250 nan 0.000 0.465 160 F N 1.611 121.497 119.950 -0.107 0.000 2.186 160 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 160 F C 2.394 178.161 175.800 -0.055 0.000 1.090 160 F CA 0.831 58.788 58.000 -0.071 0.000 1.307 160 F CB -0.931 38.036 39.000 -0.055 0.000 1.019 160 F HN -0.025 nan 8.300 nan 0.000 0.489 161 A N 0.640 123.545 122.820 0.140 0.000 1.884 161 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 161 A C 2.193 179.796 177.584 0.030 0.000 1.197 161 A CA 2.114 54.190 52.037 0.066 0.000 0.637 161 A CB -1.324 17.701 19.000 0.042 0.000 0.827 161 A HN 0.402 nan 8.150 nan 0.000 0.450 162 L N -0.544 120.682 121.223 0.005 0.000 2.275 162 L HA -0.147 4.192 4.340 -0.001 0.000 0.215 162 L C 2.455 179.306 176.870 -0.031 0.000 1.119 162 L CA 1.067 55.899 54.840 -0.014 0.000 0.790 162 L CB -0.574 41.471 42.059 -0.023 0.000 0.919 162 L HN 0.335 nan 8.230 nan 0.000 0.443 163 E N 0.598 120.770 120.200 -0.047 0.000 2.047 163 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 163 E C 2.302 178.885 176.600 -0.028 0.000 0.987 163 E CA 1.438 57.797 56.400 -0.068 0.000 0.799 163 E CB -0.362 29.262 29.700 -0.126 0.000 0.752 163 E HN 0.530 nan 8.360 nan 0.000 0.449 164 G N 1.390 110.192 108.800 0.004 0.000 2.402 164 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 164 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 164 G C 1.665 176.569 174.900 0.006 0.000 1.162 164 G CA 0.573 45.682 45.100 0.015 0.000 0.777 164 G HN 0.161 nan 8.290 nan 0.000 0.539 165 L N 0.664 121.890 121.223 0.004 0.000 1.976 165 L HA -0.062 4.278 4.340 -0.001 0.000 0.209 165 L C 2.895 179.761 176.870 -0.006 0.000 1.071 165 L CA 1.834 56.674 54.840 0.000 0.000 0.746 165 L CB -0.810 41.251 42.059 0.002 0.000 0.890 165 L HN 0.259 nan 8.230 nan 0.000 0.432 166 C N -0.479 118.815 119.300 -0.011 0.000 2.425 166 C HA -0.163 4.297 4.460 -0.001 0.000 0.277 166 C C 2.723 177.706 174.990 -0.013 0.000 1.280 166 C CA 1.134 60.144 59.018 -0.014 0.000 1.744 166 C CB -0.979 26.747 27.740 -0.024 0.000 1.989 166 C HN 0.686 nan 8.230 nan 0.000 0.491 167 E N 0.774 120.966 120.200 -0.014 0.000 2.107 167 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 167 E C 2.100 178.699 176.600 -0.002 0.000 0.982 167 E CA 1.284 57.678 56.400 -0.010 0.000 0.809 167 E CB -0.013 29.680 29.700 -0.012 0.000 0.756 167 E HN 0.548 nan 8.360 nan 0.000 0.459 168 S N 0.711 116.411 115.700 -0.001 0.000 2.368 168 S HA -0.086 4.383 4.470 -0.001 0.000 0.225 168 S C 1.889 176.488 174.600 -0.001 0.000 1.030 168 S CA 0.758 58.959 58.200 0.002 0.000 0.999 168 S CB -0.167 63.035 63.200 0.002 0.000 0.844 168 S HN 0.302 nan 8.310 nan 0.000 0.459 169 L N 0.915 122.132 121.223 -0.010 0.000 2.156 169 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 169 L C 2.723 179.585 176.870 -0.013 0.000 1.095 169 L CA 0.932 55.758 54.840 -0.022 0.000 0.770 169 L CB -0.678 41.363 42.059 -0.030 0.000 0.914 169 L HN 0.335 nan 8.230 nan 0.000 0.439 170 A N -0.145 122.674 122.820 -0.002 0.000 1.865 170 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 170 A C 2.281 179.879 177.584 0.023 0.000 1.191 170 A CA 2.001 54.043 52.037 0.010 0.000 0.623 170 A CB -0.910 18.097 19.000 0.011 0.000 0.826 170 A HN 0.200 nan 8.150 nan 0.000 0.444 171 V N -0.224 119.705 119.914 0.024 0.000 2.252 171 V HA -0.294 3.825 4.120 -0.001 0.000 0.249 171 V C 2.524 178.655 176.094 0.061 0.000 1.056 171 V CA 2.247 64.568 62.300 0.035 0.000 1.022 171 V CB -0.927 30.913 31.823 0.028 0.000 0.641 171 V HN 0.630 nan 8.190 nan 0.000 0.445 172 L N 0.071 121.330 121.223 0.061 0.000 1.970 172 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 172 L C 2.139 179.139 176.870 0.217 0.000 1.071 172 L CA 2.066 56.977 54.840 0.118 0.000 0.751 172 L CB -0.538 41.554 42.059 0.055 0.000 0.889 172 L HN 0.294 nan 8.230 nan 0.000 0.432 173 L N -0.864 120.420 121.223 0.102 0.000 2.456 173 L HA -0.120 4.219 4.340 -0.001 0.000 0.224 173 L C 2.304 179.302 176.870 0.213 0.000 1.148 173 L CA -0.021 54.922 54.840 0.172 0.000 0.825 173 L CB -0.994 41.044 42.059 -0.035 0.000 0.937 173 L HN 0.347 nan 8.230 nan 0.000 0.450 174 L N 2.346 123.643 121.223 0.122 0.000 2.017 174 L HA -0.210 4.130 4.340 -0.001 0.000 0.234 174 L C -0.332 176.562 176.870 0.039 0.000 1.097 174 L CA 2.505 57.380 54.840 0.057 0.000 0.816 174 L CB -1.990 40.097 42.059 0.046 0.000 0.914 174 L HN 0.248 nan 8.230 nan 0.000 0.444 175 P HA -0.096 nan 4.420 nan 0.000 0.242 175 P C 1.339 178.566 177.300 -0.122 0.000 1.197 175 P CA 1.056 64.106 63.100 -0.083 0.000 0.765 175 P CB -0.278 31.300 31.700 -0.203 0.000 0.936 176 F N -0.028 119.884 119.950 -0.064 0.000 2.743 176 F HA 0.316 4.843 4.527 -0.001 0.000 0.297 176 F C 1.922 177.682 175.800 -0.067 0.000 1.131 176 F CA 0.975 58.943 58.000 -0.054 0.000 1.426 176 F CB -0.541 38.430 39.000 -0.047 0.000 1.116 176 F HN 0.065 nan 8.300 nan 0.000 0.583 177 G N 0.559 109.378 108.800 0.030 0.000 2.132 177 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.234 177 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.234 177 G C -0.287 174.539 174.900 -0.123 0.000 0.989 177 G CA 0.036 45.113 45.100 -0.039 0.000 0.676 177 G HN 0.142 nan 8.290 nan 0.000 0.522 178 V N 0.821 120.632 119.914 -0.171 0.000 2.417 178 V HA 0.612 4.732 4.120 -0.001 0.000 0.291 178 V C -0.106 175.805 176.094 -0.306 0.000 1.024 178 V CA -0.849 61.372 62.300 -0.131 0.000 0.861 178 V CB 1.568 33.370 31.823 -0.035 0.000 0.985 178 V HN 0.393 nan 8.190 nan 0.000 0.436 179 H N 4.360 123.463 119.070 0.054 0.000 2.511 179 H HA 0.654 5.210 4.556 -0.001 0.000 0.328 179 H C -0.613 174.736 175.328 0.035 0.000 1.044 179 H CA -0.313 55.764 56.048 0.049 0.000 1.212 179 H CB 1.698 31.490 29.762 0.051 0.000 1.428 179 H HN 0.538 nan 8.280 nan 0.000 0.483 180 L N 3.017 124.317 121.223 0.129 0.000 2.349 180 L HA 0.557 4.897 4.340 -0.001 0.000 0.278 180 L C -0.896 176.023 176.870 0.080 0.000 0.996 180 L CA -0.150 54.737 54.840 0.078 0.000 0.825 180 L CB 0.913 42.993 42.059 0.034 0.000 1.243 180 L HN 0.593 nan 8.230 nan 0.000 0.412 181 S N 4.589 120.328 115.700 0.065 0.000 2.599 181 S HA 0.713 5.182 4.470 -0.001 0.000 0.294 181 S C -0.937 173.663 174.600 0.001 0.000 1.094 181 S CA -0.673 57.574 58.200 0.079 0.000 0.931 181 S CB 2.045 65.356 63.200 0.185 0.000 1.093 181 S HN 0.449 nan 8.310 nan 0.000 0.488 182 L N 2.052 123.249 121.223 -0.043 0.000 2.322 182 L HA 0.507 4.846 4.340 -0.001 0.000 0.281 182 L C -0.868 175.877 176.870 -0.208 0.000 1.014 182 L CA -0.552 54.214 54.840 -0.124 0.000 0.815 182 L CB 1.127 43.090 42.059 -0.161 0.000 1.247 182 L HN 0.523 nan 8.230 nan 0.000 0.421 183 I N 3.487 123.878 120.570 -0.299 0.000 2.276 183 I HA 0.162 4.332 4.170 -0.001 0.000 0.290 183 I C 0.129 176.052 176.117 -0.323 0.000 1.109 183 I CA -0.590 60.440 61.300 -0.450 0.000 1.229 183 I CB 0.276 37.645 38.000 -1.051 0.000 1.452 183 I HN 0.525 nan 8.210 nan 0.000 0.497 184 E N 4.656 124.652 120.200 -0.340 0.000 2.159 184 E HA 0.101 4.451 4.350 -0.001 0.000 0.272 184 E C -0.421 176.112 176.600 -0.112 0.000 1.138 184 E CA 0.056 56.303 56.400 -0.254 0.000 0.915 184 E CB 0.739 30.200 29.700 -0.399 0.000 1.028 184 E HN 0.429 nan 8.360 nan 0.000 0.423 185 C N 2.717 121.959 119.300 -0.096 0.000 2.370 185 C HA 0.669 5.128 4.460 -0.001 0.000 0.354 185 C C 1.293 176.229 174.990 -0.090 0.000 1.218 185 C CA -0.558 58.419 59.018 -0.068 0.000 2.154 185 C CB 1.034 28.732 27.740 -0.071 0.000 2.391 185 C HN 0.794 nan 8.230 nan 0.000 0.540 186 G N 1.913 110.664 108.800 -0.081 0.000 2.583 186 G HA2 0.615 4.574 3.960 -0.001 0.000 0.280 186 G HA3 0.615 4.574 3.960 -0.001 0.000 0.280 186 G C -2.820 171.935 174.900 -0.242 0.000 1.376 186 G CA -0.834 44.149 45.100 -0.195 0.000 1.043 186 G HN 0.525 nan 8.290 nan 0.000 0.538 187 P HA 0.204 nan 4.420 nan 0.000 0.263 187 P C -0.636 176.329 177.300 -0.558 0.000 1.175 187 P CA 0.062 62.662 63.100 -0.833 0.000 0.761 187 P CB 0.816 31.505 31.700 -1.686 0.000 0.794 188 V N 3.755 123.487 119.914 -0.304 0.000 2.709 188 V HA 0.180 4.300 4.120 -0.001 0.000 0.308 188 V C -0.188 175.910 176.094 0.008 0.000 1.062 188 V CA -0.687 61.520 62.300 -0.154 0.000 0.901 188 V CB 1.614 33.414 31.823 -0.037 0.000 1.003 188 V HN 0.519 nan 8.190 nan 0.000 0.425 189 H N 2.745 121.901 119.070 0.143 0.000 3.086 189 H HA 0.333 4.888 4.556 -0.001 0.000 0.265 189 H C 0.804 176.227 175.328 0.157 0.000 1.092 189 H CA 0.759 56.922 56.048 0.191 0.000 1.487 189 H CB 0.531 30.360 29.762 0.112 0.000 1.514 189 H HN 0.850 nan 8.280 nan 0.000 0.497 190 T N -0.532 114.193 114.554 0.285 0.000 3.252 190 T HA 0.413 4.762 4.350 -0.001 0.000 0.295 190 T C 1.301 176.120 174.700 0.198 0.000 0.897 190 T CA 0.049 62.285 62.100 0.226 0.000 0.905 190 T CB 0.295 69.285 68.868 0.204 0.000 1.202 190 T HN 0.656 nan 8.240 nan 0.000 0.592 191 A N 0.603 123.520 122.820 0.162 0.000 3.797 191 A HA -0.229 4.090 4.320 -0.001 0.000 0.251 191 A C 1.000 178.646 177.584 0.104 0.000 0.963 191 A CA 1.282 53.379 52.037 0.101 0.000 1.494 191 A CB -2.678 16.377 19.000 0.092 0.000 0.978 191 A HN 0.776 nan 8.150 nan 0.000 0.821 192 F N -0.039 119.918 119.950 0.012 0.000 2.065 192 F HA -0.102 4.425 4.527 -0.001 0.000 0.298 192 F C 2.103 177.857 175.800 -0.078 0.000 1.112 192 F CA 3.144 61.138 58.000 -0.010 0.000 1.212 192 F CB -0.394 38.621 39.000 0.025 0.000 0.975 192 F HN 0.378 nan 8.300 nan 0.000 0.476 193 M N 0.894 120.462 119.600 -0.054 0.000 2.132 193 M HA -0.150 4.330 4.480 -0.001 0.000 0.263 193 M C 2.257 178.426 176.300 -0.217 0.000 1.065 193 M CA 2.028 57.167 55.300 -0.268 0.000 1.122 193 M CB -0.745 31.580 32.600 -0.458 0.000 1.365 193 M HN 0.419 nan 8.290 nan 0.000 0.411 194 E N 0.365 120.490 120.200 -0.125 0.000 2.187 194 E HA -0.291 4.059 4.350 -0.001 0.000 0.199 194 E C 1.039 177.581 176.600 -0.096 0.000 1.004 194 E CA 1.819 58.166 56.400 -0.088 0.000 0.813 194 E CB -0.528 29.151 29.700 -0.036 0.000 0.736 194 E HN 0.645 nan 8.360 nan 0.000 0.468 195 K N 0.500 120.822 120.400 -0.130 0.000 2.358 195 K HA 0.176 4.495 4.320 -0.001 0.000 0.197 195 K C 1.679 178.172 176.600 -0.178 0.000 1.025 195 K CA 0.371 56.582 56.287 -0.127 0.000 1.104 195 K CB 0.783 33.219 32.500 -0.107 0.000 0.855 195 K HN -0.053 nan 8.250 nan 0.000 0.531 196 V N 1.101 120.867 119.914 -0.247 0.000 2.594 196 V HA -0.107 4.013 4.120 -0.001 0.000 0.253 196 V C 0.684 176.702 176.094 -0.126 0.000 1.069 196 V CA 1.208 63.348 62.300 -0.266 0.000 1.082 196 V CB -0.927 30.694 31.823 -0.337 0.000 0.680 196 V HN 0.362 nan 8.190 nan 0.000 0.469 197 L N -3.361 117.817 121.223 -0.075 0.000 3.154 197 L HA 0.545 4.885 4.340 -0.001 0.000 0.228 197 L C -0.504 176.377 176.870 0.018 0.000 0.975 197 L CA 0.509 55.344 54.840 -0.009 0.000 1.080 197 L CB 0.496 42.574 42.059 0.032 0.000 1.501 197 L HN 0.219 nan 8.230 nan 0.000 0.406 198 G N -0.582 108.254 108.800 0.059 0.000 2.427 198 G HA2 0.644 4.603 3.960 -0.001 0.000 0.306 198 G HA3 0.644 4.603 3.960 -0.001 0.000 0.306 198 G C -0.461 174.508 174.900 0.116 0.000 1.280 198 G CA 0.368 45.522 45.100 0.089 0.000 0.837 198 G HN 2.112 nan 8.290 nan 0.000 0.482 199 S N -1.190 114.584 115.700 0.123 0.000 4.237 199 S HA -0.074 4.395 4.470 -0.001 0.000 0.399 199 S C -1.199 173.514 174.600 0.187 0.000 0.913 199 S CA 0.856 59.129 58.200 0.121 0.000 1.039 199 S CB -1.430 61.821 63.200 0.085 0.000 0.751 199 S HN 0.618 nan 8.310 nan 0.000 0.561 200 P HA -0.096 nan 4.420 nan 0.000 0.217 200 P C 1.365 178.823 177.300 0.263 0.000 1.148 200 P CA 1.961 65.244 63.100 0.305 0.000 0.828 200 P CB -0.093 31.683 31.700 0.127 0.000 0.783 201 E N 0.021 120.307 120.200 0.145 0.000 2.058 201 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 201 E C 2.075 178.730 176.600 0.093 0.000 0.997 201 E CA 1.249 57.703 56.400 0.090 0.000 0.801 201 E CB -0.655 29.078 29.700 0.055 0.000 0.746 201 E HN 0.381 nan 8.360 nan 0.000 0.450 202 E N 0.178 120.441 120.200 0.104 0.000 2.076 202 E HA -0.060 4.290 4.350 -0.001 0.000 0.190 202 E C 2.351 179.017 176.600 0.111 0.000 0.979 202 E CA 0.799 57.249 56.400 0.083 0.000 0.807 202 E CB -0.230 29.505 29.700 0.059 0.000 0.761 202 E HN 0.149 nan 8.360 nan 0.000 0.454 203 V N 3.020 123.042 119.914 0.180 0.000 2.343 203 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 203 V C 2.573 178.859 176.094 0.321 0.000 1.051 203 V CA 1.279 63.707 62.300 0.213 0.000 1.036 203 V CB -0.672 31.279 31.823 0.212 0.000 0.654 203 V HN 0.264 nan 8.190 nan 0.000 0.451 204 L N 0.659 122.126 121.223 0.406 0.000 2.021 204 L HA -0.284 4.055 4.340 -0.001 0.000 0.215 204 L C 2.355 179.191 176.870 -0.056 0.000 1.074 204 L CA 3.035 57.892 54.840 0.029 0.000 0.760 204 L CB -0.689 41.310 42.059 -0.099 0.000 0.889 204 L HN 0.475 nan 8.230 nan 0.000 0.433 205 D N -0.282 120.118 120.400 0.000 0.000 2.144 205 D HA -0.204 4.435 4.640 -0.001 0.000 0.200 205 D C 1.986 178.288 176.300 0.002 0.000 0.978 205 D CA 1.159 55.153 54.000 -0.011 0.000 0.833 205 D CB 0.094 40.899 40.800 0.008 0.000 0.961 205 D HN 0.146 nan 8.370 nan 0.000 0.470 206 R N -0.953 119.564 120.500 0.029 0.000 2.317 206 R HA 0.316 4.656 4.340 -0.001 0.000 0.208 206 R C -0.024 176.291 176.300 0.025 0.000 0.914 206 R CA 0.153 56.266 56.100 0.021 0.000 1.060 206 R CB 0.489 30.801 30.300 0.019 0.000 1.015 206 R HN 0.045 nan 8.270 nan 0.000 0.498 207 T N -1.149 113.429 114.554 0.040 0.000 2.711 207 T HA 0.137 4.487 4.350 -0.001 0.000 0.302 207 T C -1.664 173.057 174.700 0.035 0.000 1.373 207 T CA -1.044 61.086 62.100 0.050 0.000 1.000 207 T CB 0.868 69.789 68.868 0.088 0.000 1.483 207 T HN 0.152 nan 8.240 nan 0.000 0.499 208 D N 1.160 121.585 120.400 0.042 0.000 2.371 208 D HA 0.121 4.761 4.640 -0.001 0.000 0.242 208 D C 1.529 177.790 176.300 -0.066 0.000 1.218 208 D CA -0.516 53.477 54.000 -0.011 0.000 0.945 208 D CB 0.792 41.614 40.800 0.037 0.000 1.137 208 D HN 0.619 nan 8.370 nan 0.000 0.464 209 I N -0.170 120.243 120.570 -0.261 0.000 2.252 209 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 209 I C 1.990 177.766 176.117 -0.569 0.000 1.102 209 I CA 0.999 62.026 61.300 -0.455 0.000 1.385 209 I CB -0.159 37.534 38.000 -0.511 0.000 1.064 209 I HN 0.308 nan 8.210 nan 0.000 0.414 210 H N 0.109 119.119 119.070 -0.100 0.000 2.423 210 H HA -0.075 4.481 4.556 -0.001 0.000 0.297 210 H C 2.167 177.567 175.328 0.121 0.000 1.075 210 H CA 1.803 57.873 56.048 0.037 0.000 1.342 210 H CB -0.824 29.000 29.762 0.102 0.000 1.395 210 H HN 0.393 nan 8.280 nan 0.000 0.530 211 T N 1.525 116.214 114.554 0.225 0.000 2.812 211 T HA -0.120 4.229 4.350 -0.001 0.000 0.264 211 T C 1.817 176.693 174.700 0.293 0.000 1.042 211 T CA 0.735 63.006 62.100 0.286 0.000 1.140 211 T CB -0.551 68.469 68.868 0.253 0.000 0.870 211 T HN 0.168 nan 8.240 nan 0.000 0.445 212 F N 1.907 121.900 119.950 0.072 0.000 2.063 212 F HA -0.265 4.261 4.527 -0.001 0.000 0.298 212 F C 2.283 178.267 175.800 0.306 0.000 1.109 212 F CA 1.770 59.851 58.000 0.135 0.000 1.212 212 F CB -0.554 38.446 39.000 -0.001 0.000 0.973 212 F HN 0.369 nan 8.300 nan 0.000 0.480 213 H N -0.666 118.645 119.070 0.401 0.000 2.290 213 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 213 H C 2.314 177.792 175.328 0.250 0.000 1.087 213 H CA 1.257 57.489 56.048 0.306 0.000 1.291 213 H CB -0.122 29.813 29.762 0.288 0.000 1.369 213 H HN 0.104 nan 8.280 nan 0.000 0.492 214 R N 0.230 120.985 120.500 0.425 0.000 2.096 214 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 214 R C 2.155 178.691 176.300 0.394 0.000 1.127 214 R CA 0.738 57.151 56.100 0.521 0.000 0.968 214 R CB -0.900 29.668 30.300 0.446 0.000 0.861 214 R HN 0.298 nan 8.270 nan 0.000 0.440 215 F N 1.292 121.041 119.950 -0.336 0.000 2.069 215 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 215 F C 1.949 177.343 175.800 -0.677 0.000 1.113 215 F CA 1.146 58.505 58.000 -1.068 0.000 1.214 215 F CB -0.800 37.436 39.000 -1.273 0.000 0.978 215 F HN -0.095 nan 8.300 nan 0.000 0.474 216 Y N 0.228 120.364 120.300 -0.273 0.000 2.181 216 Y HA -0.255 4.295 4.550 -0.001 0.000 0.288 216 Y C 2.751 178.552 175.900 -0.165 0.000 1.146 216 Y CA 1.770 59.690 58.100 -0.300 0.000 1.164 216 Y CB -1.188 37.116 38.460 -0.261 0.000 0.982 216 Y HN 0.236 nan 8.280 nan 0.000 0.515 217 Q N -0.489 119.362 119.800 0.086 0.000 2.096 217 Q HA -0.293 4.046 4.340 -0.001 0.000 0.204 217 Q C 2.131 178.121 176.000 -0.016 0.000 0.982 217 Q CA 2.088 57.954 55.803 0.105 0.000 0.850 217 Q CB -0.571 28.348 28.738 0.301 0.000 0.901 217 Q HN 0.634 nan 8.270 nan 0.000 0.422 218 Y N 0.466 120.679 120.300 -0.145 0.000 2.109 218 Y HA -0.206 4.343 4.550 -0.000 0.000 0.285 218 Y C 1.835 177.566 175.900 -0.282 0.000 1.131 218 Y CA 1.714 59.671 58.100 -0.239 0.000 1.121 218 Y CB -0.468 37.969 38.460 -0.038 0.000 0.987 218 Y HN 0.129 nan 8.280 nan 0.000 0.495 219 L N 0.194 121.158 121.223 -0.433 0.000 2.010 219 L HA -0.386 3.954 4.340 -0.001 0.000 0.219 219 L C 2.773 179.423 176.870 -0.367 0.000 1.077 219 L CA 1.728 56.256 54.840 -0.520 0.000 0.773 219 L CB -1.087 40.611 42.059 -0.602 0.000 0.892 219 L HN 0.500 nan 8.230 nan 0.000 0.436 220 A N -0.577 122.099 122.820 -0.240 0.000 1.877 220 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 220 A C 2.212 179.682 177.584 -0.191 0.000 1.186 220 A CA 1.512 53.453 52.037 -0.160 0.000 0.620 220 A CB -0.757 18.190 19.000 -0.088 0.000 0.822 220 A HN 0.391 nan 8.150 nan 0.000 0.443 221 L N 0.900 121.976 121.223 -0.245 0.000 1.970 221 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 221 L C 2.603 179.315 176.870 -0.264 0.000 1.071 221 L CA 3.067 57.761 54.840 -0.243 0.000 0.751 221 L CB -1.227 40.660 42.059 -0.287 0.000 0.889 221 L HN 0.542 nan 8.230 nan 0.000 0.432 222 S N -0.794 114.621 115.700 -0.475 0.000 2.423 222 S HA -0.152 4.317 4.470 -0.001 0.000 0.231 222 S C 1.765 176.295 174.600 -0.117 0.000 1.014 222 S CA 0.737 58.742 58.200 -0.324 0.000 0.965 222 S CB -0.286 62.537 63.200 -0.628 0.000 0.785 222 S HN 0.458 nan 8.310 nan 0.000 0.495 223 K N 1.540 121.839 120.400 -0.168 0.000 2.097 223 K HA -0.179 4.141 4.320 -0.001 0.000 0.206 223 K C 2.607 179.223 176.600 0.026 0.000 1.049 223 K CA 1.554 57.802 56.287 -0.065 0.000 0.933 223 K CB -0.232 32.206 32.500 -0.104 0.000 0.717 223 K HN 0.734 nan 8.250 nan 0.000 0.442 224 Q N 0.890 120.686 119.800 -0.008 0.000 2.137 224 Q HA -0.074 4.266 4.340 -0.001 0.000 0.198 224 Q C 1.861 177.887 176.000 0.044 0.000 0.960 224 Q CA 1.073 56.886 55.803 0.017 0.000 0.847 224 Q CB -0.056 28.674 28.738 -0.014 0.000 0.915 224 Q HN -0.001 nan 8.270 nan 0.000 0.448 225 V N 0.573 120.511 119.914 0.040 0.000 2.407 225 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 225 V C 1.993 178.121 176.094 0.056 0.000 1.055 225 V CA 1.640 63.968 62.300 0.045 0.000 1.049 225 V CB -0.788 31.071 31.823 0.060 0.000 0.662 225 V HN 0.291 nan 8.190 nan 0.000 0.455 226 F N 0.968 120.910 119.950 -0.013 0.000 2.051 226 F HA -0.154 4.372 4.527 -0.001 0.000 0.296 226 F C 2.764 178.603 175.800 0.064 0.000 1.122 226 F CA 2.343 60.336 58.000 -0.011 0.000 1.201 226 F CB -0.423 38.569 39.000 -0.013 0.000 0.978 226 F HN 0.023 nan 8.300 nan 0.000 0.472 227 R N 0.871 121.544 120.500 0.289 0.000 2.092 227 R HA -0.150 4.190 4.340 -0.001 0.000 0.231 227 R C 1.373 177.767 176.300 0.157 0.000 1.119 227 R CA 2.012 58.266 56.100 0.255 0.000 0.970 227 R CB -0.706 29.686 30.300 0.153 0.000 0.864 227 R HN 0.327 nan 8.270 nan 0.000 0.440 228 E N -0.760 119.494 120.200 0.090 0.000 2.465 228 E HA 0.104 4.454 4.350 -0.001 0.000 0.191 228 E C 0.533 177.146 176.600 0.022 0.000 1.053 228 E CA 0.388 56.816 56.400 0.046 0.000 0.869 228 E CB 0.870 30.583 29.700 0.021 0.000 0.977 228 E HN 0.547 nan 8.360 nan 0.000 0.483 229 A N 0.091 122.911 122.820 0.001 0.000 2.680 229 A HA 0.453 4.773 4.320 -0.001 0.000 0.183 229 A C 0.798 178.303 177.584 -0.132 0.000 1.506 229 A CA 0.091 52.098 52.037 -0.050 0.000 1.119 229 A CB 0.285 19.262 19.000 -0.039 0.000 1.424 229 A HN 0.182 nan 8.150 nan 0.000 0.540 230 A N 0.366 123.022 122.820 -0.274 0.000 2.492 230 A HA 0.455 4.774 4.320 -0.001 0.000 0.236 230 A C 0.337 177.769 177.584 -0.253 0.000 1.078 230 A CA 0.500 52.220 52.037 -0.528 0.000 0.773 230 A CB 0.045 18.364 19.000 -1.136 0.000 1.023 230 A HN 0.575 nan 8.150 nan 0.000 0.504 231 Q N -0.114 119.557 119.800 -0.214 0.000 2.252 231 Q HA 0.309 4.649 4.340 -0.001 0.000 0.256 231 Q C -0.790 175.205 176.000 -0.007 0.000 1.020 231 Q CA -1.068 54.698 55.803 -0.061 0.000 0.913 231 Q CB 0.994 29.702 28.738 -0.049 0.000 1.286 231 Q HN 0.802 nan 8.270 nan 0.000 0.480 232 N N 0.465 119.176 118.700 0.019 0.000 2.492 232 N HA 0.209 4.949 4.740 -0.001 0.000 0.289 232 N C -2.012 173.467 175.510 -0.052 0.000 1.133 232 N CA -1.776 51.281 53.050 0.012 0.000 0.961 232 N CB 0.940 39.418 38.487 -0.014 0.000 1.186 232 N HN 0.229 nan 8.380 nan 0.000 0.493 233 P HA -0.154 nan 4.420 nan 0.000 0.218 233 P C 0.862 178.048 177.300 -0.189 0.000 1.146 233 P CA 1.383 64.378 63.100 -0.175 0.000 0.813 233 P CB 0.375 31.832 31.700 -0.405 0.000 0.778 234 E N -0.234 119.827 120.200 -0.232 0.000 2.122 234 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 234 E C 1.949 178.527 176.600 -0.037 0.000 0.977 234 E CA 0.751 57.078 56.400 -0.122 0.000 0.820 234 E CB -0.778 28.845 29.700 -0.129 0.000 0.770 234 E HN 0.317 nan 8.360 nan 0.000 0.462 235 E N 1.499 121.683 120.200 -0.028 0.000 2.023 235 E HA -0.158 4.192 4.350 -0.001 0.000 0.196 235 E C 2.264 178.880 176.600 0.025 0.000 1.003 235 E CA 1.645 58.046 56.400 0.001 0.000 0.809 235 E CB 0.047 29.747 29.700 0.000 0.000 0.755 235 E HN 0.040 nan 8.360 nan 0.000 0.449 236 V N 1.181 121.118 119.914 0.038 0.000 2.317 236 V HA -0.347 3.773 4.120 -0.001 0.000 0.251 236 V C 2.331 178.556 176.094 0.220 0.000 1.065 236 V CA 2.006 64.364 62.300 0.097 0.000 1.049 236 V CB -0.833 31.064 31.823 0.124 0.000 0.651 236 V HN 0.488 nan 8.190 nan 0.000 0.450 237 A N -0.928 121.989 122.820 0.161 0.000 2.121 237 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 237 A C 2.094 179.771 177.584 0.155 0.000 1.154 237 A CA 1.551 53.698 52.037 0.183 0.000 0.679 237 A CB -0.395 18.618 19.000 0.021 0.000 0.795 237 A HN 0.570 nan 8.150 nan 0.000 0.458 238 E N -0.721 119.531 120.200 0.086 0.000 2.371 238 E HA 0.001 4.350 4.350 -0.001 0.000 0.194 238 E C 1.699 178.312 176.600 0.022 0.000 1.012 238 E CA 0.653 57.079 56.400 0.043 0.000 0.860 238 E CB 0.017 29.732 29.700 0.024 0.000 0.811 238 E HN 0.378 nan 8.360 nan 0.000 0.502 239 V N 0.000 119.920 119.914 0.011 0.000 2.323 239 V HA -0.191 3.928 4.120 -0.001 0.000 0.244 239 V C 1.623 177.589 176.094 -0.213 0.000 1.041 239 V CA 1.411 63.641 62.300 -0.116 0.000 1.025 239 V CB -0.614 31.104 31.823 -0.175 0.000 0.656 239 V HN 0.244 nan 8.190 nan 0.000 0.451 240 F N 0.073 119.932 119.950 -0.151 0.000 2.091 240 F HA -0.224 4.302 4.527 -0.001 0.000 0.299 240 F C 2.155 177.826 175.800 -0.214 0.000 1.103 240 F CA 1.677 59.559 58.000 -0.197 0.000 1.228 240 F CB -1.032 37.867 39.000 -0.168 0.000 0.984 240 F HN 0.060 nan 8.300 nan 0.000 0.477 241 L N -0.475 120.758 121.223 0.016 0.000 2.046 241 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 241 L C 2.441 179.270 176.870 -0.068 0.000 1.077 241 L CA 1.923 56.739 54.840 -0.040 0.000 0.747 241 L CB -1.173 40.879 42.059 -0.012 0.000 0.896 241 L HN 0.124 nan 8.230 nan 0.000 0.432 242 T N -0.602 113.898 114.554 -0.091 0.000 2.622 242 T HA -0.280 4.070 4.350 -0.001 0.000 0.266 242 T C 1.978 176.535 174.700 -0.239 0.000 1.047 242 T CA 1.488 63.525 62.100 -0.104 0.000 1.159 242 T CB -0.577 68.243 68.868 -0.080 0.000 0.863 242 T HN 0.462 nan 8.240 nan 0.000 0.422 243 A N 2.040 124.548 122.820 -0.521 0.000 1.896 243 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 243 A C 2.297 179.647 177.584 -0.391 0.000 1.206 243 A CA 2.270 53.777 52.037 -0.884 0.000 0.647 243 A CB -1.033 17.354 19.000 -1.022 0.000 0.828 243 A HN 0.684 nan 8.150 nan 0.000 0.455 244 L N -3.486 117.610 121.223 -0.212 0.000 2.478 244 L HA 0.126 4.466 4.340 -0.001 0.000 0.223 244 L C 2.194 179.041 176.870 -0.039 0.000 1.140 244 L CA 1.208 55.992 54.840 -0.093 0.000 0.842 244 L CB -0.263 41.772 42.059 -0.041 0.000 0.953 244 L HN 0.173 nan 8.230 nan 0.000 0.452 245 R N 1.580 122.054 120.500 -0.043 0.000 2.052 245 R HA 0.243 4.582 4.340 -0.001 0.000 0.226 245 R C 1.276 177.562 176.300 -0.023 0.000 1.145 245 R CA 0.644 56.742 56.100 -0.004 0.000 0.952 245 R CB -0.471 29.837 30.300 0.012 0.000 0.847 245 R HN 0.431 nan 8.270 nan 0.000 0.431 246 A N 2.455 125.259 122.820 -0.027 0.000 2.632 246 A HA -0.066 4.254 4.320 -0.001 0.000 0.231 246 A C -1.543 176.007 177.584 -0.057 0.000 1.027 246 A CA -0.395 51.637 52.037 -0.009 0.000 0.759 246 A CB -0.049 18.982 19.000 0.052 0.000 0.939 246 A HN 0.237 nan 8.150 nan 0.000 0.505 247 P HA 0.051 nan 4.420 nan 0.000 0.226 247 P C 0.174 177.405 177.300 -0.116 0.000 1.161 247 P CA 1.056 64.113 63.100 -0.071 0.000 0.804 247 P CB 0.396 32.084 31.700 -0.020 0.000 0.829 248 K N 0.935 121.301 120.400 -0.057 0.000 2.701 248 K HA 0.326 4.645 4.320 -0.001 0.000 0.212 248 K C -2.667 173.949 176.600 0.027 0.000 1.035 248 K CA -1.733 54.539 56.287 -0.025 0.000 1.048 248 K CB 1.707 34.236 32.500 0.049 0.000 1.234 248 K HN 0.070 nan 8.250 nan 0.000 0.540 249 P HA 0.107 nan 4.420 nan 0.000 0.275 249 P C 0.068 177.491 177.300 0.204 0.000 1.228 249 P CA -0.135 63.080 63.100 0.191 0.000 0.786 249 P CB 0.653 32.436 31.700 0.138 0.000 0.927 250 T N -0.599 114.046 114.554 0.152 0.000 2.847 250 T HA 0.134 4.484 4.350 -0.001 0.000 0.279 250 T C 1.155 175.871 174.700 0.027 0.000 0.984 250 T CA -0.738 61.341 62.100 -0.035 0.000 0.988 250 T CB 0.416 69.122 68.868 -0.270 0.000 1.040 250 T HN 0.175 nan 8.240 nan 0.000 0.528 251 L N -0.012 121.196 121.223 -0.026 0.000 2.083 251 L HA 0.167 4.507 4.340 -0.001 0.000 0.209 251 L C 1.055 177.877 176.870 -0.080 0.000 1.083 251 L CA 1.543 56.371 54.840 -0.019 0.000 0.752 251 L CB -0.624 41.417 42.059 -0.029 0.000 0.899 251 L HN 0.597 nan 8.230 nan 0.000 0.433 252 R N -1.648 118.722 120.500 -0.216 0.000 2.670 252 R HA 0.422 4.761 4.340 -0.001 0.000 0.289 252 R C -1.635 174.285 176.300 -0.633 0.000 0.965 252 R CA -0.657 55.206 56.100 -0.395 0.000 0.899 252 R CB 1.469 31.428 30.300 -0.569 0.000 1.173 252 R HN -0.081 nan 8.270 nan 0.000 0.456 253 Y N 1.509 121.500 120.300 -0.515 0.000 2.338 253 Y HA 0.368 4.918 4.550 -0.001 0.000 0.333 253 Y C -0.686 174.912 175.900 -0.503 0.000 0.968 253 Y CA -0.660 57.220 58.100 -0.367 0.000 1.123 253 Y CB 1.385 39.676 38.460 -0.282 0.000 1.165 253 Y HN 0.416 nan 8.280 nan 0.000 0.452 254 F N 1.235 121.176 119.950 -0.016 0.000 2.410 254 F HA 0.230 4.756 4.527 -0.001 0.000 0.349 254 F C 1.413 177.205 175.800 -0.013 0.000 1.117 254 F CA -0.695 57.289 58.000 -0.026 0.000 1.104 254 F CB 1.597 40.579 39.000 -0.031 0.000 1.122 254 F HN 0.544 nan 8.300 nan 0.000 0.483 255 T N -2.047 112.563 114.554 0.093 0.000 3.148 255 T HA 0.095 4.445 4.350 -0.001 0.000 0.253 255 T C 0.485 175.232 174.700 0.078 0.000 1.134 255 T CA 0.619 62.747 62.100 0.047 0.000 1.051 255 T CB -0.245 68.616 68.868 -0.011 0.000 0.959 255 T HN 0.654 nan 8.240 nan 0.000 0.525 256 T N -0.895 113.738 114.554 0.131 0.000 2.893 256 T HA 0.372 4.721 4.350 -0.001 0.000 0.337 256 T C -0.598 174.163 174.700 0.103 0.000 1.587 256 T CA -0.510 61.651 62.100 0.102 0.000 1.066 256 T CB 1.916 70.853 68.868 0.116 0.000 1.414 256 T HN -0.075 nan 8.240 nan 0.000 0.488 257 E N 1.060 121.271 120.200 0.018 0.000 2.400 257 E HA 0.268 4.618 4.350 -0.001 0.000 0.195 257 E C 2.067 178.609 176.600 -0.096 0.000 1.012 257 E CA 0.226 56.596 56.400 -0.050 0.000 0.875 257 E CB 0.073 29.735 29.700 -0.065 0.000 0.859 257 E HN 0.570 nan 8.360 nan 0.000 0.498 258 R N -0.526 119.889 120.500 -0.141 0.000 2.178 258 R HA -0.204 4.135 4.340 -0.001 0.000 0.257 258 R C 0.585 176.528 176.300 -0.596 0.000 1.163 258 R CA 1.726 57.586 56.100 -0.399 0.000 0.981 258 R CB -0.203 29.759 30.300 -0.564 0.000 0.878 258 R HN 0.201 nan 8.270 nan 0.000 0.454 259 F N -0.985 118.944 119.950 -0.035 0.000 2.653 259 F HA 0.168 4.694 4.527 -0.001 0.000 0.304 259 F C 1.141 176.910 175.800 -0.052 0.000 1.092 259 F CA -0.379 57.611 58.000 -0.017 0.000 1.279 259 F CB 0.318 39.328 39.000 0.017 0.000 1.044 259 F HN -0.065 nan 8.300 nan 0.000 0.564 260 L N 1.314 122.523 121.223 -0.024 0.000 2.156 260 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 260 L C -0.204 176.618 176.870 -0.080 0.000 1.095 260 L CA 1.404 56.173 54.840 -0.117 0.000 0.770 260 L CB -1.599 40.322 42.059 -0.231 0.000 0.914 260 L HN -0.050 nan 8.230 nan 0.000 0.439 261 P HA -0.170 nan 4.420 nan 0.000 0.216 261 P C 1.894 179.201 177.300 0.012 0.000 1.153 261 P CA 1.113 64.189 63.100 -0.040 0.000 0.844 261 P CB 0.162 31.829 31.700 -0.056 0.000 0.787 262 L N -0.890 120.364 121.223 0.052 0.000 2.156 262 L HA -0.028 4.311 4.340 -0.001 0.000 0.208 262 L C 2.541 179.505 176.870 0.157 0.000 1.095 262 L CA 1.257 56.186 54.840 0.147 0.000 0.770 262 L CB -1.606 40.593 42.059 0.233 0.000 0.914 262 L HN -0.107 nan 8.230 nan 0.000 0.439 263 L N -0.887 120.386 121.223 0.084 0.000 1.973 263 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 263 L C 2.691 179.558 176.870 -0.005 0.000 1.073 263 L CA 1.481 56.331 54.840 0.017 0.000 0.746 263 L CB -0.537 41.493 42.059 -0.048 0.000 0.891 263 L HN 0.260 nan 8.230 nan 0.000 0.433 264 R N -0.755 119.730 120.500 -0.026 0.000 2.112 264 R HA -0.274 4.066 4.340 -0.001 0.000 0.242 264 R C 2.150 178.454 176.300 0.007 0.000 1.137 264 R CA 1.981 58.066 56.100 -0.026 0.000 0.944 264 R CB -0.490 29.787 30.300 -0.038 0.000 0.857 264 R HN 0.326 nan 8.270 nan 0.000 0.435 265 M N 1.416 121.037 119.600 0.035 0.000 2.149 265 M HA -0.211 4.268 4.480 -0.001 0.000 0.261 265 M C 2.126 178.480 176.300 0.090 0.000 1.064 265 M CA 1.931 57.270 55.300 0.065 0.000 1.102 265 M CB -0.584 32.062 32.600 0.077 0.000 1.369 265 M HN 0.112 nan 8.290 nan 0.000 0.408 266 R N 0.109 120.668 120.500 0.099 0.000 2.093 266 R HA -0.044 4.296 4.340 -0.001 0.000 0.224 266 R C 2.140 178.443 176.300 0.006 0.000 1.101 266 R CA 1.310 57.447 56.100 0.062 0.000 0.979 266 R CB -0.690 29.561 30.300 -0.081 0.000 0.877 266 R HN 0.481 nan 8.270 nan 0.000 0.441 267 L N 1.996 123.215 121.223 -0.008 0.000 2.217 267 L HA -0.059 4.281 4.340 -0.001 0.000 0.211 267 L C 1.454 178.325 176.870 0.001 0.000 1.107 267 L CA 1.200 56.032 54.840 -0.013 0.000 0.783 267 L CB -0.457 41.588 42.059 -0.024 0.000 0.919 267 L HN 0.411 nan 8.230 nan 0.000 0.442 268 D N -0.612 119.794 120.400 0.010 0.000 2.434 268 D HA -0.053 4.587 4.640 -0.001 0.000 0.232 268 D C -0.248 176.066 176.300 0.023 0.000 1.166 268 D CA 0.008 54.016 54.000 0.012 0.000 0.830 268 D CB -0.046 40.759 40.800 0.009 0.000 0.960 268 D HN 0.326 nan 8.370 nan 0.000 0.497 269 D N 0.360 120.777 120.400 0.029 0.000 2.375 269 D HA 0.161 4.800 4.640 -0.001 0.000 0.241 269 D C -1.661 174.660 176.300 0.035 0.000 1.361 269 D CA -1.399 52.624 54.000 0.039 0.000 0.995 269 D CB 2.037 42.873 40.800 0.060 0.000 1.312 269 D HN -0.261 nan 8.370 nan 0.000 0.576 270 P HA -0.204 nan 4.420 nan 0.000 0.202 270 P C 1.287 178.604 177.300 0.028 0.000 1.149 270 P CA 1.327 64.441 63.100 0.023 0.000 0.931 270 P CB -0.391 31.320 31.700 0.018 0.000 0.762 271 S N -1.213 114.504 115.700 0.029 0.000 2.547 271 S HA -0.043 4.427 4.470 -0.001 0.000 0.255 271 S C 1.818 176.446 174.600 0.045 0.000 0.977 271 S CA 1.083 59.302 58.200 0.031 0.000 0.960 271 S CB -1.942 61.275 63.200 0.028 0.000 0.746 271 S HN 0.602 nan 8.310 nan 0.000 0.532 272 G N 1.189 110.026 108.800 0.061 0.000 2.216 272 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.269 272 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.269 272 G C 1.155 176.135 174.900 0.133 0.000 0.981 272 G CA 1.324 46.483 45.100 0.098 0.000 0.658 272 G HN 1.223 nan 8.290 nan 0.000 0.539 273 S N -0.272 115.484 115.700 0.092 0.000 2.368 273 S HA -0.104 4.365 4.470 -0.001 0.000 0.224 273 S C 1.793 176.449 174.600 0.094 0.000 1.029 273 S CA 1.564 59.813 58.200 0.081 0.000 0.988 273 S CB -0.534 62.694 63.200 0.047 0.000 0.838 273 S HN 0.708 nan 8.310 nan 0.000 0.462 274 N N 0.472 119.229 118.700 0.095 0.000 2.011 274 N HA -0.222 4.518 4.740 -0.001 0.000 0.199 274 N C 1.672 177.259 175.510 0.128 0.000 1.047 274 N CA 1.860 54.965 53.050 0.093 0.000 0.863 274 N CB -0.508 38.030 38.487 0.086 0.000 1.056 274 N HN 0.496 nan 8.380 nan 0.000 0.427 275 Y N 2.258 122.591 120.300 0.056 0.000 2.062 275 Y HA -0.308 4.242 4.550 -0.001 0.000 0.276 275 Y C 2.304 178.258 175.900 0.090 0.000 1.189 275 Y CA 1.367 59.511 58.100 0.072 0.000 1.130 275 Y CB -0.824 37.682 38.460 0.077 0.000 0.959 275 Y HN -0.135 nan 8.280 nan 0.000 0.499 276 V N -0.122 119.840 119.914 0.081 0.000 2.282 276 V HA -0.411 3.708 4.120 -0.001 0.000 0.249 276 V C 2.273 178.350 176.094 -0.027 0.000 1.057 276 V CA 2.708 65.005 62.300 -0.006 0.000 1.032 276 V CB -1.084 30.805 31.823 0.110 0.000 0.645 276 V HN 0.622 nan 8.190 nan 0.000 0.447 277 T N -0.180 114.380 114.554 0.010 0.000 2.857 277 T HA -0.062 4.287 4.350 -0.001 0.000 0.266 277 T C 2.009 176.731 174.700 0.036 0.000 1.048 277 T CA 1.279 63.401 62.100 0.037 0.000 1.139 277 T CB -0.389 68.496 68.868 0.029 0.000 0.874 277 T HN 0.576 nan 8.240 nan 0.000 0.455 278 A N 1.891 124.697 122.820 -0.023 0.000 1.851 278 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 278 A C 2.282 179.826 177.584 -0.067 0.000 1.195 278 A CA 1.989 54.006 52.037 -0.033 0.000 0.622 278 A CB -0.811 18.163 19.000 -0.044 0.000 0.831 278 A HN 0.367 nan 8.150 nan 0.000 0.444 279 M N -0.895 118.565 119.600 -0.233 0.000 2.108 279 M HA -0.165 4.315 4.480 -0.001 0.000 0.261 279 M C 1.895 178.175 176.300 -0.032 0.000 1.066 279 M CA 2.400 57.559 55.300 -0.235 0.000 1.107 279 M CB -0.927 31.299 32.600 -0.624 0.000 1.356 279 M HN 0.680 nan 8.290 nan 0.000 0.406 280 H N -0.327 118.736 119.070 -0.011 0.000 2.319 280 H HA -0.142 4.414 4.556 -0.001 0.000 0.299 280 H C 2.248 177.681 175.328 0.175 0.000 1.092 280 H CA 2.600 58.745 56.048 0.162 0.000 1.302 280 H CB -0.204 29.632 29.762 0.123 0.000 1.373 280 H HN 0.348 nan 8.280 nan 0.000 0.497 281 R N 1.083 121.690 120.500 0.178 0.000 2.097 281 R HA -0.172 4.167 4.340 -0.001 0.000 0.236 281 R C 1.640 177.945 176.300 0.007 0.000 1.135 281 R CA 2.192 58.359 56.100 0.111 0.000 0.934 281 R CB -0.449 29.907 30.300 0.094 0.000 0.846 281 R HN 0.553 nan 8.270 nan 0.000 0.431 282 E N -0.152 120.038 120.200 -0.017 0.000 2.533 282 E HA -0.078 4.272 4.350 -0.001 0.000 0.203 282 E C 1.143 177.684 176.600 -0.098 0.000 1.101 282 E CA 0.354 56.729 56.400 -0.041 0.000 0.894 282 E CB 0.352 30.040 29.700 -0.019 0.000 0.843 282 E HN 0.222 nan 8.360 nan 0.000 0.552 283 V N -1.228 118.567 119.914 -0.198 0.000 3.141 283 V HA 0.008 4.127 4.120 -0.001 0.000 0.225 283 V C 0.252 175.988 176.094 -0.597 0.000 1.352 283 V CA 0.219 62.281 62.300 -0.398 0.000 1.316 283 V CB 0.302 31.830 31.823 -0.491 0.000 1.126 283 V HN 0.119 nan 8.190 nan 0.000 0.493 284 F N 2.108 121.952 119.950 -0.177 0.000 2.819 284 F HA 0.632 5.159 4.527 -0.001 0.000 0.294 284 F C 1.568 177.317 175.800 -0.086 0.000 1.166 284 F CA -0.195 57.690 58.000 -0.192 0.000 1.374 284 F CB -0.553 38.125 39.000 -0.537 0.000 0.956 284 F HN 0.206 nan 8.300 nan 0.000 0.509 285 G N 0.000 108.816 108.800 0.027 0.000 5.446 285 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 285 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 285 G CA 0.000 45.131 45.100 0.051 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925