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 1b8p_1_A DATA FIRST_RESID 3 DATA SEQUENCE KTPMRVAVTG AAGQICYSLL FRIANGDMLG KDQPVILQLL EIPNEKAQKA DATA SEQUENCE LQGVMMEIDD CAFPLLAGMT AHADPMTAFK DADVALLVGA RPRGPGMERK DATA SEQUENCE DLLEANAQIF TVQGKAIDAV ASRNIKVLVV GNPANTNAYI AMKSAPSLPA DATA SEQUENCE KNFTAMLRLD HNRALSQIAA KTGKPVSSIE KLFVWGNHSP TMYADYRYAQ DATA SEQUENCE IDGASVKDMI NDDAWNRDTF LPTVGKRGAA IIDARGVSSA ASAANAAIDH DATA SEQUENCE IHDWVLGTAG KWTTMGIPSD GSYGIPEGVI FGFPVTTENG EYKIVQGLSI DATA SEQUENCE DAFSQERINV TLNELLEEQN GVQHLLG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.592 176.600 -0.013 0.000 0.988 3 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 3 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 4 T N 2.831 117.376 114.554 -0.016 0.000 2.908 4 T HA 0.146 4.496 4.350 0.000 0.000 0.301 4 T C -1.948 172.739 174.700 -0.020 0.000 1.019 4 T CA -0.661 61.429 62.100 -0.017 0.000 1.152 4 T CB 0.007 68.864 68.868 -0.018 0.000 0.966 4 T HN 0.376 nan 8.240 nan 0.000 0.540 5 P HA 0.132 nan 4.420 nan 0.000 0.269 5 P C -0.568 176.716 177.300 -0.027 0.000 1.209 5 P CA -0.105 62.983 63.100 -0.020 0.000 0.776 5 P CB 0.501 32.192 31.700 -0.014 0.000 0.876 6 M N 2.655 122.235 119.600 -0.033 0.000 2.300 6 M HA 0.323 4.803 4.480 0.000 0.000 0.348 6 M C 0.793 177.072 176.300 -0.035 0.000 1.151 6 M CA -0.431 54.844 55.300 -0.041 0.000 1.046 6 M CB 1.571 34.139 32.600 -0.054 0.000 1.647 6 M HN 0.142 nan 8.290 nan 0.000 0.451 7 R N 1.835 122.316 120.500 -0.031 0.000 2.221 7 R HA 0.480 4.821 4.340 0.000 0.000 0.327 7 R C -1.185 175.102 176.300 -0.021 0.000 1.033 7 R CA -0.493 55.594 56.100 -0.021 0.000 0.887 7 R CB 0.650 30.942 30.300 -0.013 0.000 1.057 7 R HN 0.412 nan 8.270 nan 0.000 0.455 8 V N 2.830 122.733 119.914 -0.019 0.000 2.357 8 V HA 0.435 4.555 4.120 0.000 0.000 0.284 8 V C 0.077 176.172 176.094 0.002 0.000 1.018 8 V CA -0.817 61.475 62.300 -0.012 0.000 0.841 8 V CB 1.466 33.273 31.823 -0.026 0.000 0.991 8 V HN 0.882 nan 8.190 nan 0.000 0.437 9 A N 5.210 128.054 122.820 0.040 0.000 2.301 9 A HA 0.865 5.185 4.320 0.000 0.000 0.312 9 A C -0.635 176.995 177.584 0.077 0.000 1.182 9 A CA -0.450 51.614 52.037 0.043 0.000 0.826 9 A CB 1.162 20.253 19.000 0.152 0.000 1.134 9 A HN 0.716 nan 8.150 nan 0.000 0.501 10 V N 2.269 122.196 119.914 0.020 0.000 2.638 10 V HA 0.571 4.691 4.120 0.000 0.000 0.306 10 V C 0.433 176.537 176.094 0.018 0.000 1.052 10 V CA -0.252 62.073 62.300 0.043 0.000 0.885 10 V CB 1.825 33.658 31.823 0.018 0.000 0.999 10 V HN 1.132 nan 8.190 nan 0.000 0.424 11 T N 0.006 114.596 114.554 0.060 0.000 2.912 11 T HA 0.610 4.960 4.350 0.000 0.000 0.280 11 T C 1.043 175.766 174.700 0.039 0.000 0.989 11 T CA 0.171 62.289 62.100 0.030 0.000 0.995 11 T CB 1.429 70.333 68.868 0.060 0.000 1.077 11 T HN 2.115 nan 8.240 nan 0.000 0.531 12 G N 0.062 108.877 108.800 0.025 0.000 2.390 12 G HA2 -0.097 3.863 3.960 0.000 0.000 0.299 12 G HA3 -0.097 3.863 3.960 0.000 0.000 0.299 12 G C 0.977 175.906 174.900 0.049 0.000 1.002 12 G CA 0.296 45.419 45.100 0.039 0.000 0.979 12 G HN 1.501 nan 8.290 nan 0.000 0.513 13 A N -0.828 122.013 122.820 0.035 0.000 2.125 13 A HA 0.380 4.700 4.320 0.000 0.000 0.219 13 A C 2.474 180.099 177.584 0.068 0.000 1.156 13 A CA 1.962 54.024 52.037 0.041 0.000 0.671 13 A CB -0.141 18.869 19.000 0.016 0.000 0.794 13 A HN 1.812 nan 8.150 nan 0.000 0.459 14 A N -0.731 122.127 122.820 0.063 0.000 2.345 14 A HA 0.522 4.842 4.320 0.000 0.000 0.225 14 A C 1.227 178.858 177.584 0.079 0.000 1.243 14 A CA 0.544 52.627 52.037 0.077 0.000 0.875 14 A CB -0.539 18.490 19.000 0.047 0.000 0.929 14 A HN 0.611 nan 8.150 nan 0.000 0.502 15 G N -1.847 107.005 108.800 0.086 0.000 2.557 15 G HA2 0.358 4.319 3.960 0.000 0.000 0.292 15 G HA3 0.358 4.319 3.960 0.000 0.000 0.292 15 G C 0.542 175.514 174.900 0.120 0.000 1.237 15 G CA -0.179 44.970 45.100 0.082 0.000 0.978 15 G HN 0.148 nan 8.290 nan 0.000 0.498 16 Q N -0.722 119.137 119.800 0.099 0.000 2.030 16 Q HA -0.062 4.278 4.340 0.000 0.000 0.204 16 Q C 2.626 178.727 176.000 0.168 0.000 0.986 16 Q CA 1.474 57.352 55.803 0.126 0.000 0.843 16 Q CB -0.362 28.427 28.738 0.084 0.000 0.904 16 Q HN 0.628 nan 8.270 nan 0.000 0.420 17 I N -0.726 119.922 120.570 0.130 0.000 2.208 17 I HA -0.381 3.789 4.170 0.000 0.000 0.245 17 I C 2.212 178.412 176.117 0.139 0.000 1.097 17 I CA 0.937 62.311 61.300 0.123 0.000 1.363 17 I CB -0.343 37.716 38.000 0.098 0.000 1.051 17 I HN 0.283 nan 8.210 nan 0.000 0.413 18 C N -0.333 119.052 119.300 0.142 0.000 2.422 18 C HA -0.215 4.245 4.460 0.000 0.000 0.279 18 C C 2.769 177.879 174.990 0.201 0.000 1.305 18 C CA 0.470 59.568 59.018 0.133 0.000 1.757 18 C CB -1.053 26.750 27.740 0.104 0.000 1.962 18 C HN 0.506 nan 8.230 nan 0.000 0.499 19 Y N 1.654 122.045 120.300 0.153 0.000 2.333 19 Y HA -0.170 4.380 4.550 0.001 0.000 0.290 19 Y C 2.474 178.568 175.900 0.323 0.000 1.144 19 Y CA 1.855 60.115 58.100 0.266 0.000 1.228 19 Y CB -0.115 38.457 38.460 0.187 0.000 0.985 19 Y HN 0.286 nan 8.280 nan 0.000 0.542 20 S N -0.910 114.923 115.700 0.221 0.000 2.486 20 S HA 0.002 4.473 4.470 0.000 0.000 0.220 20 S C 1.635 176.316 174.600 0.134 0.000 1.011 20 S CA 0.533 58.815 58.200 0.136 0.000 0.921 20 S CB -0.049 63.223 63.200 0.119 0.000 0.785 20 S HN 0.374 nan 8.310 nan 0.000 0.517 21 L N 1.928 123.223 121.223 0.120 0.000 2.102 21 L HA 0.255 4.595 4.340 0.000 0.000 0.202 21 L C 1.817 178.691 176.870 0.007 0.000 1.076 21 L CA 1.426 56.304 54.840 0.064 0.000 0.761 21 L CB -0.589 41.502 42.059 0.053 0.000 0.921 21 L HN 0.207 nan 8.230 nan 0.000 0.444 22 L N -1.206 119.985 121.223 -0.054 0.000 2.042 22 L HA -0.244 4.096 4.340 0.000 0.000 0.210 22 L C 2.458 179.112 176.870 -0.359 0.000 1.076 22 L CA 1.535 56.228 54.840 -0.246 0.000 0.749 22 L CB -0.810 41.021 42.059 -0.380 0.000 0.893 22 L HN 0.201 nan 8.230 nan 0.000 0.432 23 F N -0.124 119.747 119.950 -0.131 0.000 2.186 23 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 23 F C 2.717 178.350 175.800 -0.278 0.000 1.090 23 F CA 1.070 58.983 58.000 -0.145 0.000 1.307 23 F CB -0.461 38.550 39.000 0.020 0.000 1.019 23 F HN -0.100 nan 8.300 nan 0.000 0.489 24 R N 0.168 120.674 120.500 0.010 0.000 2.090 24 R HA -0.036 4.304 4.340 0.000 0.000 0.228 24 R C 2.210 178.432 176.300 -0.130 0.000 1.110 24 R CA 1.181 57.255 56.100 -0.043 0.000 0.973 24 R CB -0.468 29.840 30.300 0.014 0.000 0.869 24 R HN 0.326 nan 8.270 nan 0.000 0.440 25 I N 0.676 121.158 120.570 -0.147 0.000 2.179 25 I HA -0.239 3.932 4.170 0.000 0.000 0.242 25 I C 2.547 178.513 176.117 -0.251 0.000 1.088 25 I CA 1.275 62.486 61.300 -0.147 0.000 1.357 25 I CB -0.422 37.505 38.000 -0.121 0.000 1.051 25 I HN 0.156 nan 8.210 nan 0.000 0.409 26 A N 0.294 122.852 122.820 -0.436 0.000 2.019 26 A HA -0.243 4.078 4.320 0.000 0.000 0.219 26 A C 2.080 179.190 177.584 -0.789 0.000 1.164 26 A CA 1.756 53.404 52.037 -0.649 0.000 0.644 26 A CB -0.919 17.529 19.000 -0.922 0.000 0.805 26 A HN 0.555 nan 8.150 nan 0.000 0.449 27 N N -0.851 117.409 118.700 -0.733 0.000 2.515 27 N HA 0.044 4.784 4.740 0.000 0.000 0.185 27 N C 1.075 176.527 175.510 -0.097 0.000 1.109 27 N CA 0.908 53.772 53.050 -0.311 0.000 0.903 27 N CB -0.016 38.416 38.487 -0.092 0.000 0.969 27 N HN 0.540 nan 8.380 nan 0.000 0.450 28 G N 0.968 109.697 108.800 -0.118 0.000 2.157 28 G HA2 -0.199 3.761 3.960 0.000 0.000 0.239 28 G HA3 -0.199 3.761 3.960 0.000 0.000 0.239 28 G C 0.361 175.260 174.900 -0.001 0.000 0.982 28 G CA 0.325 45.401 45.100 -0.040 0.000 0.650 28 G HN 0.366 nan 8.290 nan 0.000 0.527 29 D N -0.362 120.031 120.400 -0.013 0.000 2.178 29 D HA 0.026 4.667 4.640 0.000 0.000 0.202 29 D C 2.272 178.615 176.300 0.072 0.000 0.974 29 D CA 1.333 55.342 54.000 0.015 0.000 0.841 29 D CB -0.112 40.683 40.800 -0.008 0.000 0.953 29 D HN 0.566 nan 8.370 nan 0.000 0.478 30 M N -0.631 119.006 119.600 0.062 0.000 2.248 30 M HA 0.049 4.529 4.480 0.000 0.000 0.265 30 M C 1.056 177.428 176.300 0.120 0.000 1.079 30 M CA 1.151 56.517 55.300 0.111 0.000 1.150 30 M CB 0.388 33.020 32.600 0.053 0.000 1.366 30 M HN -0.093 nan 8.290 nan 0.000 0.433 31 L N -0.036 121.217 121.223 0.050 0.000 2.766 31 L HA 0.453 4.793 4.340 0.000 0.000 0.242 31 L C 0.282 177.152 176.870 0.001 0.000 1.136 31 L CA -0.122 54.717 54.840 -0.001 0.000 0.933 31 L CB 0.641 42.680 42.059 -0.033 0.000 1.241 31 L HN 0.492 nan 8.230 nan 0.000 0.522 32 G N 0.133 108.962 108.800 0.048 0.000 2.576 32 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 32 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 32 G C -0.050 174.867 174.900 0.029 0.000 1.242 32 G CA -0.820 44.306 45.100 0.043 0.000 0.819 32 G HN -0.131 nan 8.290 nan 0.000 0.655 33 K N 0.174 120.594 120.400 0.035 0.000 2.439 33 K HA 0.012 4.332 4.320 0.000 0.000 0.197 33 K C 1.521 178.134 176.600 0.021 0.000 1.041 33 K CA 1.514 57.819 56.287 0.029 0.000 0.970 33 K CB 0.134 32.655 32.500 0.035 0.000 0.773 33 K HN 0.758 nan 8.250 nan 0.000 0.479 34 D N -0.634 119.774 120.400 0.014 0.000 2.402 34 D HA -0.028 4.613 4.640 0.000 0.000 0.216 34 D C 0.043 176.343 176.300 -0.001 0.000 1.128 34 D CA -0.144 53.861 54.000 0.008 0.000 0.833 34 D CB 0.130 40.933 40.800 0.006 0.000 0.971 34 D HN -0.157 nan 8.370 nan 0.000 0.503 35 Q N 1.637 121.434 119.800 -0.004 0.000 2.425 35 Q HA 0.405 4.745 4.340 0.000 0.000 0.254 35 Q C -2.813 173.177 176.000 -0.017 0.000 1.032 35 Q CA -2.073 53.721 55.803 -0.015 0.000 0.798 35 Q CB 1.894 30.618 28.738 -0.023 0.000 1.210 35 Q HN -0.105 nan 8.270 nan 0.000 0.491 36 P HA 0.112 nan 4.420 nan 0.000 0.271 36 P C -1.164 176.122 177.300 -0.024 0.000 1.218 36 P CA -0.330 62.762 63.100 -0.013 0.000 0.780 36 P CB 0.893 32.590 31.700 -0.006 0.000 0.901 37 V N 0.516 120.413 119.914 -0.030 0.000 2.914 37 V HA 0.644 4.764 4.120 0.000 0.000 0.314 37 V C -0.757 175.319 176.094 -0.031 0.000 1.084 37 V CA -0.916 61.361 62.300 -0.038 0.000 0.963 37 V CB 2.134 33.922 31.823 -0.057 0.000 1.025 37 V HN 0.282 nan 8.190 nan 0.000 0.432 38 I N 3.767 124.321 120.570 -0.027 0.000 2.389 38 I HA 0.454 4.624 4.170 0.000 0.000 0.288 38 I C -0.667 175.439 176.117 -0.020 0.000 0.999 38 I CA -0.493 60.796 61.300 -0.017 0.000 1.129 38 I CB 1.828 39.824 38.000 -0.007 0.000 1.288 38 I HN 0.489 nan 8.210 nan 0.000 0.444 39 L N 6.909 128.119 121.223 -0.022 0.000 2.275 39 L HA 0.418 4.758 4.340 0.000 0.000 0.288 39 L C -0.291 176.586 176.870 0.011 0.000 1.046 39 L CA -0.447 54.379 54.840 -0.024 0.000 0.805 39 L CB 0.870 42.897 42.059 -0.054 0.000 1.193 39 L HN 0.531 nan 8.230 nan 0.000 0.426 40 Q N 5.323 125.132 119.800 0.015 0.000 2.413 40 Q HA 0.503 4.843 4.340 0.000 0.000 0.258 40 Q C -1.187 174.826 176.000 0.021 0.000 1.037 40 Q CA -0.358 55.486 55.803 0.068 0.000 0.764 40 Q CB 1.985 30.694 28.738 -0.048 0.000 1.217 40 Q HN 0.550 nan 8.270 nan 0.000 0.490 41 L N 3.177 124.463 121.223 0.104 0.000 2.289 41 L HA 0.549 4.889 4.340 0.000 0.000 0.285 41 L C -0.659 176.247 176.870 0.060 0.000 1.049 41 L CA -0.924 53.940 54.840 0.040 0.000 0.804 41 L CB 0.799 42.865 42.059 0.011 0.000 1.195 41 L HN 0.378 nan 8.230 nan 0.000 0.428 42 L N 3.018 124.220 121.223 -0.035 0.000 2.365 42 L HA 0.669 5.009 4.340 0.000 0.000 0.273 42 L C -0.647 176.203 176.870 -0.034 0.000 1.000 42 L CA 0.123 54.925 54.840 -0.063 0.000 0.819 42 L CB 1.620 43.553 42.059 -0.210 0.000 1.284 42 L HN 0.487 nan 8.230 nan 0.000 0.418 43 E N 2.976 123.163 120.200 -0.022 0.000 2.429 43 E HA 0.428 4.778 4.350 0.000 0.000 0.276 43 E C -0.904 175.687 176.600 -0.015 0.000 0.953 43 E CA -0.680 55.713 56.400 -0.011 0.000 0.787 43 E CB 2.151 31.851 29.700 0.001 0.000 1.307 43 E HN 0.719 nan 8.360 nan 0.000 0.458 44 I N -0.384 120.180 120.570 -0.010 0.000 2.892 44 I HA 0.141 4.311 4.170 0.000 0.000 0.287 44 I C -1.223 174.890 176.117 -0.007 0.000 1.205 44 I CA -1.106 60.188 61.300 -0.009 0.000 1.409 44 I CB 0.273 38.271 38.000 -0.003 0.000 1.367 44 I HN 0.248 nan 8.210 nan 0.000 0.597 45 P HA -0.155 nan 4.420 nan 0.000 0.223 45 P C -0.106 177.191 177.300 -0.004 0.000 1.144 45 P CA 0.954 64.050 63.100 -0.006 0.000 0.783 45 P CB -0.233 31.464 31.700 -0.005 0.000 0.771 46 N N 1.490 120.189 118.700 -0.002 0.000 2.293 46 N HA -0.110 4.631 4.740 0.000 0.000 0.253 46 N C 1.288 176.798 175.510 -0.001 0.000 1.248 46 N CA 0.311 53.360 53.050 -0.001 0.000 0.845 46 N CB 0.814 39.302 38.487 0.002 0.000 1.073 46 N HN 0.275 nan 8.380 nan 0.000 0.464 47 E N 2.974 123.173 120.200 -0.001 0.000 2.070 47 E HA -0.287 4.063 4.350 0.000 0.000 0.197 47 E C 1.719 178.319 176.600 -0.001 0.000 1.004 47 E CA 1.493 57.892 56.400 -0.002 0.000 0.805 47 E CB 0.113 29.811 29.700 -0.002 0.000 0.744 47 E HN 0.519 nan 8.360 nan 0.000 0.451 48 K N -0.100 120.300 120.400 0.001 0.000 2.032 48 K HA -0.176 4.145 4.320 0.000 0.000 0.209 48 K C 2.042 178.644 176.600 0.003 0.000 1.048 48 K CA 1.293 57.581 56.287 0.002 0.000 0.927 48 K CB -0.204 32.297 32.500 0.002 0.000 0.712 48 K HN 0.169 nan 8.250 nan 0.000 0.441 49 A N 0.947 123.769 122.820 0.004 0.000 1.898 49 A HA -0.156 4.165 4.320 0.000 0.000 0.216 49 A C 2.070 179.657 177.584 0.006 0.000 1.181 49 A CA 1.191 53.231 52.037 0.006 0.000 0.620 49 A CB -0.410 18.593 19.000 0.006 0.000 0.819 49 A HN 0.367 nan 8.150 nan 0.000 0.442 50 Q N -0.420 119.380 119.800 0.000 0.000 2.119 50 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 50 Q C 2.010 178.009 176.000 -0.001 0.000 0.972 50 Q CA 1.712 57.512 55.803 -0.004 0.000 0.847 50 Q CB -0.271 28.461 28.738 -0.010 0.000 0.903 50 Q HN 0.761 nan 8.270 nan 0.000 0.433 51 K N 0.416 120.816 120.400 0.001 0.000 2.057 51 K HA -0.057 4.263 4.320 0.000 0.000 0.206 51 K C 2.002 178.609 176.600 0.012 0.000 1.050 51 K CA 1.102 57.392 56.287 0.004 0.000 0.935 51 K CB -0.081 32.421 32.500 0.003 0.000 0.715 51 K HN 0.136 nan 8.250 nan 0.000 0.439 52 A N 0.872 123.700 122.820 0.013 0.000 1.933 52 A HA -0.150 4.170 4.320 0.000 0.000 0.218 52 A C 2.002 179.609 177.584 0.038 0.000 1.175 52 A CA 1.323 53.373 52.037 0.022 0.000 0.628 52 A CB -0.589 18.420 19.000 0.015 0.000 0.814 52 A HN 0.369 nan 8.150 nan 0.000 0.444 53 L N -0.657 120.583 121.223 0.029 0.000 2.083 53 L HA -0.147 4.193 4.340 0.000 0.000 0.209 53 L C 2.363 179.249 176.870 0.028 0.000 1.083 53 L CA 2.516 57.375 54.840 0.031 0.000 0.752 53 L CB -0.680 41.387 42.059 0.013 0.000 0.899 53 L HN 0.433 nan 8.230 nan 0.000 0.433 54 Q N -0.196 119.615 119.800 0.018 0.000 2.124 54 Q HA -0.080 4.261 4.340 0.000 0.000 0.202 54 Q C 2.133 178.155 176.000 0.038 0.000 0.977 54 Q CA 1.920 57.733 55.803 0.015 0.000 0.850 54 Q CB -0.926 27.816 28.738 0.007 0.000 0.901 54 Q HN 0.525 nan 8.270 nan 0.000 0.429 55 G N -0.694 108.137 108.800 0.051 0.000 2.418 55 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 55 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 55 G C 1.440 176.418 174.900 0.130 0.000 1.158 55 G CA 1.002 46.148 45.100 0.077 0.000 0.771 55 G HN 0.310 nan 8.290 nan 0.000 0.545 56 V N 1.058 121.061 119.914 0.149 0.000 2.343 56 V HA -0.200 3.921 4.120 0.000 0.000 0.247 56 V C 2.886 179.054 176.094 0.124 0.000 1.051 56 V CA 2.018 64.450 62.300 0.221 0.000 1.036 56 V CB -0.422 31.524 31.823 0.204 0.000 0.654 56 V HN 0.368 nan 8.190 nan 0.000 0.451 57 M N -1.309 118.327 119.600 0.059 0.000 2.159 57 M HA -0.204 4.277 4.480 0.000 0.000 0.263 57 M C 2.294 178.624 176.300 0.051 0.000 1.063 57 M CA 1.949 57.262 55.300 0.022 0.000 1.110 57 M CB -0.403 32.200 32.600 0.003 0.000 1.374 57 M HN 0.289 nan 8.290 nan 0.000 0.411 58 M N -0.303 119.338 119.600 0.070 0.000 2.080 58 M HA -0.224 4.256 4.480 0.000 0.000 0.260 58 M C 1.965 178.329 176.300 0.108 0.000 1.068 58 M CA 1.719 57.062 55.300 0.072 0.000 1.109 58 M CB -0.584 32.056 32.600 0.066 0.000 1.342 58 M HN 0.249 nan 8.290 nan 0.000 0.405 59 E N 0.469 120.774 120.200 0.174 0.000 2.085 59 E HA -0.197 4.153 4.350 0.000 0.000 0.194 59 E C 1.924 178.716 176.600 0.320 0.000 0.994 59 E CA 1.325 57.883 56.400 0.262 0.000 0.801 59 E CB -0.269 29.683 29.700 0.420 0.000 0.743 59 E HN 0.555 nan 8.360 nan 0.000 0.453 60 I N 1.493 122.206 120.570 0.239 0.000 2.226 60 I HA -0.257 3.913 4.170 0.000 0.000 0.245 60 I C 1.996 178.212 176.117 0.165 0.000 1.100 60 I CA 0.998 62.405 61.300 0.178 0.000 1.374 60 I CB -0.218 37.736 38.000 -0.078 0.000 1.057 60 I HN -0.016 nan 8.210 nan 0.000 0.413 61 D N 0.899 121.357 120.400 0.096 0.000 2.117 61 D HA -0.176 4.465 4.640 0.000 0.000 0.197 61 D C 1.558 177.871 176.300 0.022 0.000 0.987 61 D CA 1.240 55.275 54.000 0.058 0.000 0.829 61 D CB -0.370 40.454 40.800 0.040 0.000 0.961 61 D HN 0.277 nan 8.370 nan 0.000 0.460 62 D N -0.705 119.715 120.400 0.033 0.000 2.392 62 D HA -0.056 4.585 4.640 0.000 0.000 0.228 62 D C 1.362 177.616 176.300 -0.076 0.000 1.003 62 D CA 0.192 54.190 54.000 -0.004 0.000 0.917 62 D CB -0.185 40.630 40.800 0.025 0.000 0.890 62 D HN 0.249 nan 8.370 nan 0.000 0.532 63 C N -0.041 119.165 119.300 -0.158 0.000 2.673 63 C HA 0.467 4.927 4.460 0.000 0.000 0.264 63 C C 1.389 176.051 174.990 -0.548 0.000 1.304 63 C CA -0.045 58.697 59.018 -0.460 0.000 1.727 63 C CB -0.917 26.275 27.740 -0.913 0.000 1.932 63 C HN 0.440 nan 8.230 nan 0.000 0.563 64 A N 0.358 123.006 122.820 -0.286 0.000 2.610 64 A HA -0.233 4.087 4.320 0.000 0.000 0.299 64 A C -0.093 177.409 177.584 -0.137 0.000 1.487 64 A CA 0.406 52.348 52.037 -0.158 0.000 0.743 64 A CB -2.395 16.538 19.000 -0.113 0.000 1.070 64 A HN 0.508 nan 8.150 nan 0.000 0.439 65 F N 0.443 120.407 119.950 0.025 0.000 2.471 65 F HA 0.303 4.830 4.527 0.000 0.000 0.365 65 F C 0.055 175.862 175.800 0.011 0.000 1.095 65 F CA -0.880 57.132 58.000 0.020 0.000 1.174 65 F CB 0.433 39.443 39.000 0.017 0.000 1.105 65 F HN 0.225 nan 8.300 nan 0.000 0.535 66 P HA -0.143 nan 4.420 nan 0.000 0.220 66 P C 1.479 178.833 177.300 0.090 0.000 1.148 66 P CA 1.298 64.463 63.100 0.109 0.000 0.803 66 P CB 0.361 32.110 31.700 0.081 0.000 0.782 67 L N -1.430 119.851 121.223 0.097 0.000 2.395 67 L HA 0.021 4.361 4.340 0.000 0.000 0.218 67 L C 1.286 178.170 176.870 0.024 0.000 1.130 67 L CA -0.172 54.693 54.840 0.041 0.000 0.826 67 L CB -0.477 41.587 42.059 0.008 0.000 0.941 67 L HN -0.008 nan 8.230 nan 0.000 0.451 68 L N 0.916 122.172 121.223 0.055 0.000 2.536 68 L HA 0.115 4.455 4.340 0.000 0.000 0.282 68 L C 1.198 178.086 176.870 0.030 0.000 1.147 68 L CA 0.242 55.102 54.840 0.033 0.000 0.936 68 L CB 0.742 42.848 42.059 0.079 0.000 1.279 68 L HN -0.023 nan 8.230 nan 0.000 0.461 69 A N 3.604 126.430 122.820 0.010 0.000 2.218 69 A HA 0.614 4.935 4.320 0.000 0.000 0.209 69 A C 0.924 178.512 177.584 0.006 0.000 1.168 69 A CA 0.667 52.709 52.037 0.009 0.000 0.804 69 A CB -0.465 18.536 19.000 0.002 0.000 0.834 69 A HN 0.851 nan 8.150 nan 0.000 0.482 70 G N -1.704 107.099 108.800 0.004 0.000 2.361 70 G HA2 0.481 4.441 3.960 0.000 0.000 0.299 70 G HA3 0.481 4.441 3.960 0.000 0.000 0.299 70 G C -1.204 173.695 174.900 -0.003 0.000 1.544 70 G CA -0.101 45.001 45.100 0.002 0.000 0.860 70 G HN 0.714 nan 8.290 nan 0.000 0.610 71 M N 1.200 120.797 119.600 -0.005 0.000 2.307 71 M HA 0.614 5.094 4.480 0.000 0.000 0.279 71 M C -1.127 175.160 176.300 -0.022 0.000 1.080 71 M CA -0.403 54.891 55.300 -0.011 0.000 0.964 71 M CB 2.067 34.656 32.600 -0.019 0.000 1.825 71 M HN 1.138 nan 8.290 nan 0.000 0.489 72 T N 1.642 116.186 114.554 -0.017 0.000 2.900 72 T HA 0.944 5.294 4.350 0.000 0.000 0.295 72 T C -0.646 173.950 174.700 -0.172 0.000 1.044 72 T CA -0.716 61.320 62.100 -0.107 0.000 0.995 72 T CB 1.892 70.690 68.868 -0.117 0.000 1.072 72 T HN 0.863 nan 8.240 nan 0.000 0.473 73 A N 1.692 124.329 122.820 -0.304 0.000 2.325 73 A HA 0.823 5.143 4.320 0.000 0.000 0.333 73 A C -0.884 176.392 177.584 -0.514 0.000 1.155 73 A CA -0.672 51.219 52.037 -0.244 0.000 0.814 73 A CB 0.353 19.275 19.000 -0.130 0.000 1.206 73 A HN 1.005 nan 8.150 nan 0.000 0.482 74 H N -0.265 118.757 119.070 -0.079 0.000 2.928 74 H HA 0.674 5.231 4.556 0.001 0.000 0.371 74 H C 0.346 175.622 175.328 -0.085 0.000 1.186 74 H CA 0.061 56.054 56.048 -0.090 0.000 1.134 74 H CB 2.189 31.870 29.762 -0.136 0.000 1.824 74 H HN 0.682 nan 8.280 nan 0.000 0.554 75 A N 0.596 123.447 122.820 0.051 0.000 2.508 75 A HA 0.193 4.513 4.320 0.000 0.000 0.250 75 A C -0.304 177.276 177.584 -0.006 0.000 1.208 75 A CA 0.171 52.211 52.037 0.006 0.000 0.960 75 A CB 0.211 19.208 19.000 -0.005 0.000 1.099 75 A HN 0.560 nan 8.150 nan 0.000 0.542 76 D N -0.653 119.744 120.400 -0.005 0.000 2.863 76 D HA 0.370 5.010 4.640 0.000 0.000 0.245 76 D C -2.130 174.107 176.300 -0.105 0.000 1.211 76 D CA -1.821 52.160 54.000 -0.032 0.000 0.888 76 D CB 2.352 43.150 40.800 -0.003 0.000 1.483 76 D HN -0.112 nan 8.370 nan 0.000 0.533 77 P HA -0.160 nan 4.420 nan 0.000 0.219 77 P C 1.520 178.763 177.300 -0.096 0.000 1.146 77 P CA 0.665 63.650 63.100 -0.192 0.000 0.808 77 P CB 0.303 32.059 31.700 0.094 0.000 0.779 78 M N 0.395 119.991 119.600 -0.007 0.000 2.159 78 M HA -0.098 4.382 4.480 0.000 0.000 0.263 78 M C 1.979 178.259 176.300 -0.032 0.000 1.063 78 M CA 2.228 57.543 55.300 0.025 0.000 1.110 78 M CB -1.527 31.090 32.600 0.027 0.000 1.374 78 M HN 0.059 nan 8.290 nan 0.000 0.411 79 T N -3.352 111.149 114.554 -0.087 0.000 2.976 79 T HA 0.221 4.571 4.350 0.000 0.000 0.257 79 T C 1.933 176.357 174.700 -0.460 0.000 1.051 79 T CA 0.691 62.729 62.100 -0.102 0.000 1.141 79 T CB -0.788 68.145 68.868 0.109 0.000 0.881 79 T HN 0.261 nan 8.240 nan 0.000 0.461 80 A N 1.295 123.664 122.820 -0.752 0.000 1.908 80 A HA 0.107 4.427 4.320 0.000 0.000 0.218 80 A C 1.770 178.913 177.584 -0.735 0.000 1.181 80 A CA 1.218 52.569 52.037 -1.143 0.000 0.627 80 A CB -1.078 17.332 19.000 -0.984 0.000 0.818 80 A HN 0.527 nan 8.150 nan 0.000 0.445 81 F N 0.031 119.851 119.950 -0.218 0.000 2.811 81 F HA 0.196 4.723 4.527 0.001 0.000 0.301 81 F C 0.974 176.713 175.800 -0.102 0.000 1.151 81 F CA -0.300 57.622 58.000 -0.130 0.000 1.412 81 F CB -0.099 38.854 39.000 -0.078 0.000 1.113 81 F HN -0.108 nan 8.300 nan 0.000 0.579 82 K N 2.036 122.439 120.400 0.006 0.000 2.437 82 K HA -0.127 4.193 4.320 0.000 0.000 0.277 82 K C 0.283 176.891 176.600 0.012 0.000 1.073 82 K CA 0.650 56.942 56.287 0.009 0.000 1.105 82 K CB -0.377 32.112 32.500 -0.019 0.000 0.881 82 K HN 0.292 nan 8.250 nan 0.000 0.475 83 D N 0.226 120.639 120.400 0.020 0.000 2.983 83 D HA -0.224 4.416 4.640 0.000 0.000 0.225 83 D C -0.233 176.069 176.300 0.004 0.000 1.174 83 D CA 1.308 55.313 54.000 0.008 0.000 0.831 83 D CB -1.095 39.706 40.800 0.002 0.000 1.104 83 D HN 0.640 nan 8.370 nan 0.000 0.421 84 A N 0.466 123.300 122.820 0.025 0.000 2.488 84 A HA 0.130 4.450 4.320 0.000 0.000 0.249 84 A C 1.235 178.808 177.584 -0.018 0.000 1.083 84 A CA 0.283 52.334 52.037 0.023 0.000 0.768 84 A CB 0.485 19.546 19.000 0.102 0.000 1.017 84 A HN 0.040 nan 8.150 nan 0.000 0.496 85 D N 0.786 121.162 120.400 -0.040 0.000 2.301 85 D HA 0.125 4.765 4.640 0.000 0.000 0.206 85 D C -0.068 176.163 176.300 -0.115 0.000 0.979 85 D CA 1.183 55.136 54.000 -0.079 0.000 0.874 85 D CB 0.480 41.232 40.800 -0.080 0.000 0.968 85 D HN 0.270 nan 8.370 nan 0.000 0.510 86 V N 0.408 120.271 119.914 -0.085 0.000 2.888 86 V HA 0.639 4.759 4.120 0.000 0.000 0.309 86 V C -0.946 175.131 176.094 -0.028 0.000 1.114 86 V CA -1.024 61.217 62.300 -0.098 0.000 0.940 86 V CB 2.179 33.945 31.823 -0.096 0.000 1.021 86 V HN 0.067 nan 8.190 nan 0.000 0.426 87 A N 4.380 127.185 122.820 -0.024 0.000 2.374 87 A HA 0.950 5.270 4.320 0.000 0.000 0.305 87 A C -1.514 176.109 177.584 0.066 0.000 1.053 87 A CA -0.460 51.610 52.037 0.055 0.000 0.726 87 A CB 1.346 20.346 19.000 -0.001 0.000 1.229 87 A HN 0.715 nan 8.150 nan 0.000 0.431 88 L N 2.872 124.159 121.223 0.107 0.000 2.318 88 L HA 0.376 4.716 4.340 0.000 0.000 0.277 88 L C -0.886 176.068 176.870 0.140 0.000 1.008 88 L CA -0.180 54.719 54.840 0.098 0.000 0.846 88 L CB 1.457 43.558 42.059 0.070 0.000 1.220 88 L HN 0.547 nan 8.230 nan 0.000 0.423 89 L N 5.023 126.347 121.223 0.168 0.000 2.375 89 L HA 0.210 4.550 4.340 0.000 0.000 0.276 89 L C 0.965 177.977 176.870 0.235 0.000 1.162 89 L CA 0.408 55.390 54.840 0.236 0.000 0.991 89 L CB 0.692 42.972 42.059 0.368 0.000 1.315 89 L HN 0.427 nan 8.230 nan 0.000 0.431 90 V N 1.158 121.173 119.914 0.169 0.000 2.575 90 V HA 0.185 4.305 4.120 0.000 0.000 0.242 90 V C 1.524 177.715 176.094 0.162 0.000 1.045 90 V CA 0.674 63.063 62.300 0.149 0.000 1.065 90 V CB -0.461 31.425 31.823 0.105 0.000 0.717 90 V HN 0.768 nan 8.190 nan 0.000 0.467 91 G N 0.143 109.016 108.800 0.123 0.000 2.380 91 G HA2 0.505 4.465 3.960 0.000 0.000 0.242 91 G HA3 0.505 4.465 3.960 0.000 0.000 0.242 91 G C -0.352 174.632 174.900 0.140 0.000 1.298 91 G CA 0.886 46.043 45.100 0.094 0.000 0.878 91 G HN 0.746 nan 8.290 nan 0.000 0.542 92 A N 2.122 125.035 122.820 0.155 0.000 2.581 92 A HA 0.786 5.107 4.320 0.000 0.000 0.290 92 A C -0.518 177.153 177.584 0.144 0.000 1.119 92 A CA -0.931 51.245 52.037 0.232 0.000 0.670 92 A CB 1.302 20.500 19.000 0.330 0.000 1.280 92 A HN 0.801 nan 8.150 nan 0.000 0.425 93 R N 1.413 122.001 120.500 0.147 0.000 2.202 93 R HA 0.536 4.876 4.340 0.000 0.000 0.334 93 R C -2.428 173.921 176.300 0.082 0.000 1.036 93 R CA -1.645 54.513 56.100 0.096 0.000 0.878 93 R CB 0.488 30.840 30.300 0.088 0.000 1.067 93 R HN 0.586 nan 8.270 nan 0.000 0.457 94 P HA 0.100 nan 4.420 nan 0.000 0.274 94 P C -0.974 176.349 177.300 0.040 0.000 1.237 94 P CA -0.427 62.703 63.100 0.050 0.000 0.793 94 P CB 0.688 32.414 31.700 0.043 0.000 0.977 95 R N 1.146 121.664 120.500 0.030 0.000 2.309 95 R HA 0.351 4.691 4.340 0.000 0.000 0.331 95 R C 0.600 176.912 176.300 0.019 0.000 1.116 95 R CA -0.048 56.066 56.100 0.023 0.000 0.970 95 R CB -0.518 29.790 30.300 0.014 0.000 1.024 95 R HN 0.647 nan 8.270 nan 0.000 0.472 96 G N 4.159 112.972 108.800 0.021 0.000 2.537 96 G HA2 0.352 4.312 3.960 0.000 0.000 0.297 96 G HA3 0.352 4.312 3.960 0.000 0.000 0.297 96 G C -2.428 172.480 174.900 0.014 0.000 1.310 96 G CA -1.256 43.855 45.100 0.017 0.000 1.027 96 G HN 0.447 nan 8.290 nan 0.000 0.505 97 P HA 0.286 nan 4.420 nan 0.000 0.271 97 P C 0.843 178.149 177.300 0.010 0.000 1.216 97 P CA 1.271 64.377 63.100 0.009 0.000 0.771 97 P CB 1.182 32.887 31.700 0.008 0.000 0.864 98 G N 2.230 111.035 108.800 0.008 0.000 2.267 98 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 98 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 98 G C 0.264 175.171 174.900 0.010 0.000 0.998 98 G CA -0.207 44.898 45.100 0.009 0.000 0.620 98 G HN 0.476 nan 8.290 nan 0.000 0.529 99 M N 1.697 121.305 119.600 0.012 0.000 2.217 99 M HA 0.326 4.807 4.480 0.000 0.000 0.352 99 M C 0.646 176.954 176.300 0.013 0.000 1.376 99 M CA 0.516 55.825 55.300 0.015 0.000 1.107 99 M CB 0.510 33.122 32.600 0.019 0.000 1.723 99 M HN 0.297 nan 8.290 nan 0.000 0.461 100 E N 1.583 121.791 120.200 0.014 0.000 2.267 100 E HA 0.219 4.569 4.350 0.000 0.000 0.258 100 E C 0.630 177.238 176.600 0.014 0.000 1.074 100 E CA -0.606 55.800 56.400 0.010 0.000 0.915 100 E CB 1.223 30.928 29.700 0.008 0.000 1.186 100 E HN 0.576 nan 8.360 nan 0.000 0.439 101 R N 1.336 121.842 120.500 0.009 0.000 2.091 101 R HA -0.200 4.140 4.340 0.000 0.000 0.238 101 R C 2.091 178.405 176.300 0.023 0.000 1.136 101 R CA 2.200 58.307 56.100 0.011 0.000 0.959 101 R CB -0.085 30.216 30.300 0.003 0.000 0.856 101 R HN 0.457 nan 8.270 nan 0.000 0.437 102 K N -0.475 119.939 120.400 0.024 0.000 2.147 102 K HA -0.137 4.183 4.320 0.000 0.000 0.205 102 K C 1.115 177.748 176.600 0.055 0.000 1.049 102 K CA 1.703 58.014 56.287 0.039 0.000 0.936 102 K CB -0.103 32.413 32.500 0.026 0.000 0.722 102 K HN 0.136 nan 8.250 nan 0.000 0.446 103 D N 1.478 121.904 120.400 0.043 0.000 2.117 103 D HA -0.128 4.512 4.640 0.000 0.000 0.198 103 D C 1.994 178.324 176.300 0.050 0.000 0.982 103 D CA 0.841 54.868 54.000 0.046 0.000 0.828 103 D CB -0.230 40.590 40.800 0.034 0.000 0.967 103 D HN 0.165 nan 8.370 nan 0.000 0.464 104 L N 0.452 121.701 121.223 0.043 0.000 2.046 104 L HA -0.136 4.204 4.340 0.000 0.000 0.208 104 L C 2.001 178.906 176.870 0.058 0.000 1.077 104 L CA 1.235 56.103 54.840 0.046 0.000 0.747 104 L CB -0.396 41.683 42.059 0.033 0.000 0.896 104 L HN -0.064 nan 8.230 nan 0.000 0.432 105 L N -0.216 121.041 121.223 0.057 0.000 2.046 105 L HA -0.173 4.167 4.340 0.000 0.000 0.208 105 L C 2.569 179.488 176.870 0.082 0.000 1.077 105 L CA 1.684 56.563 54.840 0.067 0.000 0.747 105 L CB -1.108 40.993 42.059 0.070 0.000 0.896 105 L HN 0.404 nan 8.230 nan 0.000 0.432 106 E N -0.957 119.296 120.200 0.088 0.000 2.047 106 E HA -0.192 4.158 4.350 0.000 0.000 0.191 106 E C 2.196 178.835 176.600 0.066 0.000 0.987 106 E CA 1.103 57.549 56.400 0.077 0.000 0.799 106 E CB -0.129 29.630 29.700 0.099 0.000 0.752 106 E HN 0.482 nan 8.360 nan 0.000 0.449 107 A N 1.670 124.533 122.820 0.071 0.000 1.908 107 A HA -0.266 4.054 4.320 0.000 0.000 0.218 107 A C 1.816 179.463 177.584 0.105 0.000 1.181 107 A CA 2.069 54.150 52.037 0.073 0.000 0.627 107 A CB -0.762 18.278 19.000 0.067 0.000 0.818 107 A HN 0.204 nan 8.150 nan 0.000 0.445 108 N N -0.173 118.608 118.700 0.135 0.000 2.216 108 N HA 0.053 4.793 4.740 0.000 0.000 0.183 108 N C 1.858 177.539 175.510 0.286 0.000 1.017 108 N CA 1.120 54.313 53.050 0.238 0.000 0.861 108 N CB -0.271 38.336 38.487 0.201 0.000 0.986 108 N HN 0.481 nan 8.380 nan 0.000 0.428 109 A N 0.969 123.885 122.820 0.160 0.000 1.933 109 A HA -0.181 4.139 4.320 0.000 0.000 0.218 109 A C 2.027 179.677 177.584 0.110 0.000 1.175 109 A CA 1.179 53.292 52.037 0.127 0.000 0.628 109 A CB -0.346 18.677 19.000 0.038 0.000 0.814 109 A HN 0.222 nan 8.150 nan 0.000 0.444 110 Q N -0.474 119.371 119.800 0.076 0.000 2.170 110 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 110 Q C 2.102 178.127 176.000 0.043 0.000 0.976 110 Q CA 1.283 57.111 55.803 0.043 0.000 0.858 110 Q CB -0.314 28.443 28.738 0.031 0.000 0.907 110 Q HN 0.792 nan 8.270 nan 0.000 0.433 111 I N -0.574 120.034 120.570 0.064 0.000 2.277 111 I HA -0.202 3.968 4.170 0.000 0.000 0.243 111 I C 1.754 177.791 176.117 -0.134 0.000 1.094 111 I CA 0.985 62.255 61.300 -0.050 0.000 1.393 111 I CB -0.239 37.700 38.000 -0.102 0.000 1.078 111 I HN 0.029 nan 8.210 nan 0.000 0.417 112 F N 0.981 120.955 119.950 0.040 0.000 2.407 112 F HA -0.139 4.388 4.527 0.001 0.000 0.299 112 F C 2.786 178.590 175.800 0.007 0.000 1.097 112 F CA 1.474 59.496 58.000 0.036 0.000 1.422 112 F CB -0.866 38.158 39.000 0.042 0.000 1.067 112 F HN 0.149 nan 8.300 nan 0.000 0.539 113 T N -3.010 111.615 114.554 0.118 0.000 2.812 113 T HA -0.102 4.248 4.350 0.000 0.000 0.264 113 T C 2.044 176.757 174.700 0.021 0.000 1.042 113 T CA 1.240 63.365 62.100 0.042 0.000 1.140 113 T CB -1.021 67.854 68.868 0.012 0.000 0.870 113 T HN 0.085 nan 8.240 nan 0.000 0.445 114 V N 2.191 122.115 119.914 0.017 0.000 2.295 114 V HA -0.195 3.925 4.120 0.000 0.000 0.246 114 V C 2.930 179.044 176.094 0.032 0.000 1.049 114 V CA 1.960 64.269 62.300 0.015 0.000 1.024 114 V CB -0.815 31.012 31.823 0.006 0.000 0.648 114 V HN 0.539 nan 8.190 nan 0.000 0.447 115 Q N -0.129 119.680 119.800 0.014 0.000 2.172 115 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 115 Q C 2.378 178.356 176.000 -0.037 0.000 0.964 115 Q CA 1.408 57.240 55.803 0.048 0.000 0.855 115 Q CB -0.468 28.264 28.738 -0.010 0.000 0.918 115 Q HN 0.716 nan 8.270 nan 0.000 0.444 116 G N 1.606 110.412 108.800 0.009 0.000 2.418 116 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 116 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 116 G C 1.319 176.216 174.900 -0.006 0.000 1.158 116 G CA 0.582 45.691 45.100 0.016 0.000 0.771 116 G HN 0.185 nan 8.290 nan 0.000 0.545 117 K N 0.552 120.951 120.400 -0.002 0.000 2.057 117 K HA 0.045 4.365 4.320 0.000 0.000 0.207 117 K C 2.944 179.558 176.600 0.023 0.000 1.049 117 K CA 0.975 57.264 56.287 0.004 0.000 0.931 117 K CB -0.211 32.293 32.500 0.007 0.000 0.714 117 K HN 0.266 nan 8.250 nan 0.000 0.440 118 A N 1.467 124.316 122.820 0.048 0.000 1.902 118 A HA -0.153 4.167 4.320 0.000 0.000 0.217 118 A C 2.121 179.747 177.584 0.070 0.000 1.181 118 A CA 1.303 53.404 52.037 0.107 0.000 0.623 118 A CB -0.582 18.570 19.000 0.252 0.000 0.818 118 A HN 0.174 nan 8.150 nan 0.000 0.443 119 I N -0.410 120.115 120.570 -0.075 0.000 2.226 119 I HA -0.259 3.911 4.170 0.000 0.000 0.245 119 I C 2.286 178.397 176.117 -0.009 0.000 1.100 119 I CA 1.899 63.113 61.300 -0.143 0.000 1.374 119 I CB -0.407 37.434 38.000 -0.266 0.000 1.057 119 I HN 0.391 nan 8.210 nan 0.000 0.413 120 D N 0.790 121.204 120.400 0.023 0.000 2.123 120 D HA -0.196 4.444 4.640 0.000 0.000 0.196 120 D C 2.127 178.443 176.300 0.027 0.000 0.992 120 D CA 1.635 55.657 54.000 0.037 0.000 0.833 120 D CB 0.100 40.912 40.800 0.021 0.000 0.954 120 D HN 0.330 nan 8.370 nan 0.000 0.455 121 A N -0.371 122.466 122.820 0.028 0.000 1.872 121 A HA 0.001 4.321 4.320 0.000 0.000 0.214 121 A C 2.247 179.850 177.584 0.032 0.000 1.187 121 A CA 2.001 54.056 52.037 0.029 0.000 0.614 121 A CB -0.346 18.673 19.000 0.032 0.000 0.826 121 A HN 0.366 nan 8.150 nan 0.000 0.442 122 V N -4.564 115.378 119.914 0.046 0.000 3.604 122 V HA 0.654 4.774 4.120 0.000 0.000 0.277 122 V C 1.043 177.164 176.094 0.044 0.000 1.399 122 V CA 0.169 62.497 62.300 0.046 0.000 1.034 122 V CB -0.826 31.031 31.823 0.057 0.000 0.824 122 V HN 0.533 nan 8.190 nan 0.000 0.439 123 A N 1.062 123.907 122.820 0.041 0.000 2.310 123 A HA 0.597 4.917 4.320 0.000 0.000 0.260 123 A C 0.709 178.293 177.584 -0.000 0.000 1.112 123 A CA 0.673 52.724 52.037 0.023 0.000 0.804 123 A CB 0.299 19.291 19.000 -0.013 0.000 1.081 123 A HN 0.702 nan 8.150 nan 0.000 0.499 124 S N -0.773 114.917 115.700 -0.016 0.000 2.563 124 S HA 0.035 4.505 4.470 0.000 0.000 0.284 124 S C 1.237 175.820 174.600 -0.027 0.000 1.331 124 S CA -0.357 57.827 58.200 -0.027 0.000 1.047 124 S CB 0.226 63.398 63.200 -0.046 0.000 0.859 124 S HN 0.562 nan 8.310 nan 0.000 0.514 125 R N 2.605 123.093 120.500 -0.020 0.000 2.241 125 R HA 0.063 4.404 4.340 0.000 0.000 0.224 125 R C 0.268 176.558 176.300 -0.017 0.000 1.101 125 R CA 0.761 56.854 56.100 -0.011 0.000 0.995 125 R CB -0.761 29.534 30.300 -0.008 0.000 0.870 125 R HN 0.612 nan 8.270 nan 0.000 0.463 126 N N 0.354 119.029 118.700 -0.042 0.000 2.416 126 N HA 0.104 4.844 4.740 0.000 0.000 0.267 126 N C 0.053 175.500 175.510 -0.106 0.000 1.294 126 N CA -0.194 52.820 53.050 -0.059 0.000 0.891 126 N CB 1.019 39.468 38.487 -0.062 0.000 1.238 126 N HN 0.159 nan 8.380 nan 0.000 0.508 127 I N 1.208 121.710 120.570 -0.113 0.000 2.815 127 I HA -0.074 4.096 4.170 0.000 0.000 0.291 127 I C -0.075 175.902 176.117 -0.233 0.000 1.209 127 I CA 0.375 61.576 61.300 -0.164 0.000 1.431 127 I CB 0.536 38.444 38.000 -0.153 0.000 1.351 127 I HN -0.143 nan 8.210 nan 0.000 0.585 128 K N 6.510 126.733 120.400 -0.296 0.000 2.213 128 K HA 0.499 4.819 4.320 0.000 0.000 0.270 128 K C -1.226 175.250 176.600 -0.207 0.000 1.002 128 K CA -0.646 55.404 56.287 -0.394 0.000 0.868 128 K CB 1.937 33.898 32.500 -0.899 0.000 1.093 128 K HN 0.389 nan 8.250 nan 0.000 0.454 129 V N 4.414 124.286 119.914 -0.071 0.000 2.555 129 V HA 0.414 4.534 4.120 0.000 0.000 0.302 129 V C -0.940 175.255 176.094 0.167 0.000 1.038 129 V CA -1.014 61.238 62.300 -0.081 0.000 0.887 129 V CB 1.620 33.175 31.823 -0.445 0.000 0.991 129 V HN 0.543 nan 8.190 nan 0.000 0.434 130 L N 5.959 127.255 121.223 0.122 0.000 2.381 130 L HA 0.724 5.064 4.340 0.000 0.000 0.274 130 L C -0.756 176.133 176.870 0.032 0.000 0.988 130 L CA -0.119 54.748 54.840 0.045 0.000 0.824 130 L CB 2.000 44.035 42.059 -0.039 0.000 1.263 130 L HN 0.418 nan 8.230 nan 0.000 0.410 131 V N 6.356 126.281 119.914 0.019 0.000 2.394 131 V HA 0.339 4.460 4.120 0.000 0.000 0.282 131 V C 0.670 176.764 176.094 -0.000 0.000 1.031 131 V CA -0.286 62.056 62.300 0.070 0.000 0.881 131 V CB 1.298 33.151 31.823 0.050 0.000 0.982 131 V HN 0.752 nan 8.190 nan 0.000 0.451 132 V N 3.420 123.366 119.914 0.054 0.000 3.048 132 V HA 0.254 4.374 4.120 0.000 0.000 0.241 132 V C 1.527 177.677 176.094 0.093 0.000 1.129 132 V CA 0.852 63.171 62.300 0.031 0.000 1.128 132 V CB 0.089 31.935 31.823 0.038 0.000 0.849 132 V HN 0.915 nan 8.190 nan 0.000 0.475 133 G N 1.144 110.038 108.800 0.156 0.000 2.380 133 G HA2 0.092 4.052 3.960 0.000 0.000 0.242 133 G HA3 0.092 4.052 3.960 0.000 0.000 0.242 133 G C -0.279 174.684 174.900 0.104 0.000 1.298 133 G CA -0.016 45.194 45.100 0.183 0.000 0.878 133 G HN 0.529 nan 8.290 nan 0.000 0.542 134 N N 2.205 120.963 118.700 0.097 0.000 2.530 134 N HA 0.327 5.067 4.740 0.000 0.000 0.277 134 N C -2.329 173.190 175.510 0.014 0.000 1.168 134 N CA -1.019 52.058 53.050 0.044 0.000 0.979 134 N CB 1.549 40.053 38.487 0.027 0.000 1.141 134 N HN 0.314 nan 8.380 nan 0.000 0.459 135 P HA 0.079 nan 4.420 nan 0.000 0.281 135 P C -0.195 177.063 177.300 -0.069 0.000 1.286 135 P CA -0.100 62.975 63.100 -0.041 0.000 0.772 135 P CB 1.306 32.980 31.700 -0.043 0.000 0.862 136 A N 5.401 128.222 122.820 0.002 0.000 1.873 136 A HA -0.282 4.038 4.320 0.000 0.000 0.218 136 A C 1.925 179.483 177.584 -0.043 0.000 1.193 136 A CA 2.216 54.242 52.037 -0.017 0.000 0.629 136 A CB -1.450 17.591 19.000 0.068 0.000 0.826 136 A HN 0.453 nan 8.150 nan 0.000 0.447 137 N N -0.499 118.201 118.700 0.001 0.000 2.069 137 N HA -0.100 4.640 4.740 0.000 0.000 0.191 137 N C 1.695 177.222 175.510 0.029 0.000 1.031 137 N CA 2.093 55.155 53.050 0.021 0.000 0.852 137 N CB -0.740 37.759 38.487 0.021 0.000 1.018 137 N HN 0.487 nan 8.380 nan 0.000 0.423 138 T N 0.740 115.289 114.554 -0.008 0.000 2.821 138 T HA -0.016 4.334 4.350 0.000 0.000 0.267 138 T C 1.448 176.134 174.700 -0.023 0.000 1.046 138 T CA 0.838 62.949 62.100 0.018 0.000 1.139 138 T CB -0.248 68.615 68.868 -0.010 0.000 0.871 138 T HN 0.225 nan 8.240 nan 0.000 0.454 139 N N 1.539 120.102 118.700 -0.229 0.000 2.166 139 N HA 0.017 4.757 4.740 0.000 0.000 0.186 139 N C 2.067 177.362 175.510 -0.359 0.000 1.019 139 N CA 1.251 53.932 53.050 -0.615 0.000 0.856 139 N CB -0.552 37.130 38.487 -1.340 0.000 0.993 139 N HN 0.417 nan 8.380 nan 0.000 0.426 140 A N 0.049 122.789 122.820 -0.134 0.000 1.933 140 A HA -0.177 4.143 4.320 0.000 0.000 0.218 140 A C 2.158 179.803 177.584 0.101 0.000 1.175 140 A CA 1.078 53.158 52.037 0.071 0.000 0.628 140 A CB -0.929 18.140 19.000 0.115 0.000 0.814 140 A HN 0.428 nan 8.150 nan 0.000 0.444 141 Y N 0.515 120.802 120.300 -0.022 0.000 2.145 141 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 141 Y C 1.956 177.817 175.900 -0.065 0.000 1.145 141 Y CA 1.733 59.815 58.100 -0.029 0.000 1.148 141 Y CB -0.291 38.163 38.460 -0.010 0.000 0.981 141 Y HN 0.264 nan 8.280 nan 0.000 0.507 142 I N 0.257 120.775 120.570 -0.086 0.000 2.163 142 I HA -0.359 3.811 4.170 0.000 0.000 0.243 142 I C 2.722 178.748 176.117 -0.151 0.000 1.085 142 I CA 1.376 62.601 61.300 -0.125 0.000 1.347 142 I CB -0.860 37.163 38.000 0.037 0.000 1.044 142 I HN 0.352 nan 8.210 nan 0.000 0.408 143 A N 0.513 123.312 122.820 -0.034 0.000 1.883 143 A HA -0.292 4.028 4.320 0.000 0.000 0.217 143 A C 2.433 179.743 177.584 -0.458 0.000 1.186 143 A CA 2.107 54.133 52.037 -0.018 0.000 0.624 143 A CB -0.744 18.431 19.000 0.291 0.000 0.822 143 A HN 0.483 nan 8.150 nan 0.000 0.444 144 M N -1.086 118.061 119.600 -0.754 0.000 2.080 144 M HA -0.189 4.291 4.480 0.000 0.000 0.260 144 M C 1.764 177.627 176.300 -0.728 0.000 1.068 144 M CA 1.951 56.494 55.300 -1.263 0.000 1.109 144 M CB -0.175 32.015 32.600 -0.684 0.000 1.342 144 M HN 0.145 nan 8.290 nan 0.000 0.405 145 K N 0.157 120.215 120.400 -0.570 0.000 2.209 145 K HA -0.013 4.307 4.320 0.000 0.000 0.204 145 K C 1.796 178.220 176.600 -0.293 0.000 1.048 145 K CA 1.239 57.266 56.287 -0.434 0.000 0.940 145 K CB -0.428 31.756 32.500 -0.527 0.000 0.729 145 K HN 0.368 nan 8.250 nan 0.000 0.451 146 S N 0.107 115.641 115.700 -0.277 0.000 2.593 146 S HA 0.122 4.592 4.470 0.000 0.000 0.217 146 S C 0.678 175.192 174.600 -0.143 0.000 0.966 146 S CA 0.205 58.306 58.200 -0.165 0.000 0.914 146 S CB 0.313 63.451 63.200 -0.103 0.000 0.776 146 S HN 0.271 nan 8.310 nan 0.000 0.523 147 A N 2.372 125.062 122.820 -0.216 0.000 3.204 147 A HA 0.470 4.790 4.320 0.000 0.000 0.327 147 A C -1.647 175.877 177.584 -0.101 0.000 0.998 147 A CA -1.198 50.770 52.037 -0.116 0.000 0.891 147 A CB 0.501 19.488 19.000 -0.020 0.000 1.061 147 A HN 0.109 nan 8.150 nan 0.000 0.478 148 P HA -0.169 nan 4.420 nan 0.000 0.222 148 P C 1.260 178.551 177.300 -0.015 0.000 1.147 148 P CA 1.803 64.870 63.100 -0.056 0.000 0.790 148 P CB 0.143 31.813 31.700 -0.050 0.000 0.780 149 S N -1.625 114.077 115.700 0.003 0.000 2.562 149 S HA 0.097 4.567 4.470 0.000 0.000 0.221 149 S C 0.859 175.485 174.600 0.043 0.000 0.975 149 S CA -0.205 58.006 58.200 0.018 0.000 0.918 149 S CB -0.774 62.435 63.200 0.016 0.000 0.772 149 S HN 0.040 nan 8.310 nan 0.000 0.531 150 L N 1.596 122.866 121.223 0.079 0.000 2.331 150 L HA 0.533 4.873 4.340 0.000 0.000 0.275 150 L C -2.657 174.312 176.870 0.165 0.000 1.022 150 L CA -2.769 52.157 54.840 0.143 0.000 0.812 150 L CB 1.086 43.304 42.059 0.265 0.000 1.257 150 L HN -0.090 nan 8.230 nan 0.000 0.435 151 P HA 0.038 nan 4.420 nan 0.000 0.266 151 P C 0.174 177.626 177.300 0.252 0.000 1.215 151 P CA -0.000 63.185 63.100 0.143 0.000 0.763 151 P CB 1.078 32.837 31.700 0.099 0.000 0.806 152 A N 5.472 128.407 122.820 0.192 0.000 1.978 152 A HA -0.237 4.084 4.320 0.000 0.000 0.220 152 A C 1.847 179.633 177.584 0.337 0.000 1.170 152 A CA 1.714 53.891 52.037 0.233 0.000 0.636 152 A CB -0.883 18.180 19.000 0.104 0.000 0.810 152 A HN 0.664 nan 8.150 nan 0.000 0.448 153 K N -0.818 119.734 120.400 0.253 0.000 2.360 153 K HA -0.094 4.227 4.320 0.000 0.000 0.201 153 K C 0.694 177.529 176.600 0.391 0.000 1.046 153 K CA 1.431 57.889 56.287 0.284 0.000 0.945 153 K CB -0.324 32.228 32.500 0.086 0.000 0.750 153 K HN 0.256 nan 8.250 nan 0.000 0.464 154 N N 0.208 119.127 118.700 0.365 0.000 2.461 154 N HA 0.053 4.794 4.740 0.000 0.000 0.188 154 N C -0.924 174.693 175.510 0.178 0.000 1.134 154 N CA 0.360 53.613 53.050 0.337 0.000 0.878 154 N CB 0.072 38.616 38.487 0.096 0.000 0.972 154 N HN 0.114 nan 8.380 nan 0.000 0.456 155 F N 0.601 120.703 119.950 0.254 0.000 2.361 155 F HA 0.301 4.828 4.527 0.000 0.000 0.364 155 F C 0.961 176.843 175.800 0.137 0.000 1.120 155 F CA -0.850 57.261 58.000 0.185 0.000 1.102 155 F CB 0.984 40.050 39.000 0.110 0.000 1.183 155 F HN -0.233 nan 8.300 nan 0.000 0.476 156 T N 0.294 114.959 114.554 0.185 0.000 2.916 156 T HA 0.945 5.295 4.350 0.000 0.000 0.292 156 T C -0.702 174.010 174.700 0.020 0.000 1.064 156 T CA -0.972 61.156 62.100 0.046 0.000 1.011 156 T CB 2.040 70.823 68.868 -0.141 0.000 1.152 156 T HN 0.670 nan 8.240 nan 0.000 0.510 157 A N 1.776 124.583 122.820 -0.022 0.000 2.413 157 A HA 0.751 5.071 4.320 0.000 0.000 0.307 157 A C -0.320 177.176 177.584 -0.148 0.000 1.087 157 A CA -1.075 50.920 52.037 -0.069 0.000 0.750 157 A CB 1.590 20.583 19.000 -0.012 0.000 1.296 157 A HN 1.052 nan 8.150 nan 0.000 0.423 158 M N 2.994 122.461 119.600 -0.221 0.000 2.193 158 M HA 0.245 4.725 4.480 0.000 0.000 0.342 158 M C -0.822 175.313 176.300 -0.274 0.000 1.413 158 M CA -0.169 54.972 55.300 -0.264 0.000 1.191 158 M CB 0.033 32.456 32.600 -0.295 0.000 1.633 158 M HN 0.616 nan 8.290 nan 0.000 0.458 159 L N 3.835 124.983 121.223 -0.125 0.000 2.766 159 L HA 0.163 4.503 4.340 0.000 0.000 0.242 159 L C 1.731 178.573 176.870 -0.046 0.000 1.136 159 L CA 0.400 55.177 54.840 -0.106 0.000 0.933 159 L CB -0.426 41.600 42.059 -0.056 0.000 1.241 159 L HN 0.728 nan 8.230 nan 0.000 0.522 160 R N 0.732 121.215 120.500 -0.029 0.000 2.152 160 R HA -0.162 4.179 4.340 0.000 0.000 0.232 160 R C 1.982 178.304 176.300 0.037 0.000 1.117 160 R CA 1.245 57.346 56.100 0.003 0.000 0.981 160 R CB -0.467 29.847 30.300 0.024 0.000 0.870 160 R HN 0.233 nan 8.270 nan 0.000 0.451 161 L N 0.312 121.518 121.223 -0.027 0.000 2.056 161 L HA -0.079 4.261 4.340 0.000 0.000 0.207 161 L C 1.226 178.131 176.870 0.058 0.000 1.078 161 L CA 1.973 56.821 54.840 0.013 0.000 0.749 161 L CB -0.518 41.531 42.059 -0.016 0.000 0.901 161 L HN 0.179 nan 8.230 nan 0.000 0.433 162 D N -1.520 118.914 120.400 0.057 0.000 2.117 162 D HA -0.260 4.381 4.640 0.000 0.000 0.197 162 D C 1.905 178.243 176.300 0.063 0.000 0.987 162 D CA 1.733 55.768 54.000 0.059 0.000 0.829 162 D CB -0.129 40.707 40.800 0.061 0.000 0.961 162 D HN 0.610 nan 8.370 nan 0.000 0.460 163 H N 1.226 120.291 119.070 -0.009 0.000 2.290 163 H HA -0.094 4.462 4.556 0.000 0.000 0.298 163 H C 1.829 177.178 175.328 0.035 0.000 1.087 163 H CA 1.894 57.948 56.048 0.011 0.000 1.291 163 H CB 0.202 29.976 29.762 0.020 0.000 1.369 163 H HN -0.064 nan 8.280 nan 0.000 0.492 164 N N 0.305 119.153 118.700 0.246 0.000 2.166 164 N HA -0.105 4.635 4.740 0.000 0.000 0.186 164 N C 1.958 177.523 175.510 0.091 0.000 1.019 164 N CA 1.101 54.254 53.050 0.172 0.000 0.856 164 N CB -0.227 38.342 38.487 0.137 0.000 0.993 164 N HN 0.426 nan 8.380 nan 0.000 0.426 165 R N 0.535 121.076 120.500 0.069 0.000 2.096 165 R HA 0.045 4.385 4.340 0.000 0.000 0.235 165 R C 2.158 178.491 176.300 0.055 0.000 1.127 165 R CA 1.263 57.392 56.100 0.048 0.000 0.968 165 R CB -0.266 30.048 30.300 0.023 0.000 0.861 165 R HN 0.180 nan 8.270 nan 0.000 0.440 166 A N 1.013 123.849 122.820 0.027 0.000 1.898 166 A HA -0.139 4.181 4.320 0.000 0.000 0.216 166 A C 2.012 179.715 177.584 0.198 0.000 1.181 166 A CA 0.960 53.061 52.037 0.107 0.000 0.620 166 A CB -0.414 18.591 19.000 0.008 0.000 0.819 166 A HN 0.140 nan 8.150 nan 0.000 0.442 167 L N 0.748 122.005 121.223 0.056 0.000 2.042 167 L HA -0.169 4.171 4.340 0.000 0.000 0.210 167 L C 2.959 179.883 176.870 0.089 0.000 1.076 167 L CA 2.605 57.471 54.840 0.045 0.000 0.749 167 L CB -0.793 41.282 42.059 0.027 0.000 0.893 167 L HN 0.581 nan 8.230 nan 0.000 0.432 168 S N -2.014 113.745 115.700 0.099 0.000 2.402 168 S HA -0.180 4.290 4.470 0.000 0.000 0.229 168 S C 1.824 176.503 174.600 0.132 0.000 1.021 168 S CA 0.655 58.913 58.200 0.096 0.000 0.974 168 S CB -0.315 62.933 63.200 0.080 0.000 0.800 168 S HN 0.493 nan 8.310 nan 0.000 0.484 169 Q N 0.705 120.628 119.800 0.205 0.000 2.123 169 Q HA 0.097 4.438 4.340 0.000 0.000 0.199 169 Q C 2.260 178.434 176.000 0.290 0.000 0.966 169 Q CA 0.846 56.828 55.803 0.298 0.000 0.845 169 Q CB -0.415 28.598 28.738 0.458 0.000 0.907 169 Q HN 0.525 nan 8.270 nan 0.000 0.439 170 I N 0.540 121.241 120.570 0.219 0.000 2.286 170 I HA -0.151 4.019 4.170 0.000 0.000 0.245 170 I C 2.244 178.374 176.117 0.021 0.000 1.104 170 I CA 1.061 62.411 61.300 0.084 0.000 1.397 170 I CB -1.403 36.617 38.000 0.034 0.000 1.072 170 I HN 0.009 nan 8.210 nan 0.000 0.417 171 A N 0.974 123.818 122.820 0.040 0.000 1.902 171 A HA -0.124 4.197 4.320 0.000 0.000 0.217 171 A C 2.570 180.158 177.584 0.006 0.000 1.181 171 A CA 1.999 54.044 52.037 0.014 0.000 0.623 171 A CB -0.729 18.287 19.000 0.027 0.000 0.818 171 A HN 0.407 nan 8.150 nan 0.000 0.443 172 A N -0.220 122.623 122.820 0.037 0.000 1.898 172 A HA -0.130 4.190 4.320 0.000 0.000 0.216 172 A C 2.085 179.663 177.584 -0.010 0.000 1.181 172 A CA 2.306 54.362 52.037 0.032 0.000 0.620 172 A CB -0.398 18.647 19.000 0.076 0.000 0.819 172 A HN 0.459 nan 8.150 nan 0.000 0.442 173 K N 0.102 120.482 120.400 -0.034 0.000 2.025 173 K HA -0.111 4.209 4.320 0.000 0.000 0.207 173 K C 1.987 178.453 176.600 -0.224 0.000 1.049 173 K CA 2.338 58.509 56.287 -0.195 0.000 0.933 173 K CB -0.681 31.547 32.500 -0.454 0.000 0.714 173 K HN 0.553 nan 8.250 nan 0.000 0.438 174 T N -3.386 111.062 114.554 -0.177 0.000 3.088 174 T HA 0.157 4.507 4.350 0.000 0.000 0.259 174 T C 1.320 175.961 174.700 -0.099 0.000 1.122 174 T CA 0.495 62.504 62.100 -0.152 0.000 1.095 174 T CB -0.321 68.469 68.868 -0.131 0.000 0.930 174 T HN 0.383 nan 8.240 nan 0.000 0.508 175 G N 1.638 110.395 108.800 -0.073 0.000 2.198 175 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 175 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 175 G C -0.111 174.765 174.900 -0.040 0.000 1.025 175 G CA 0.145 45.216 45.100 -0.049 0.000 0.769 175 G HN 0.594 nan 8.290 nan 0.000 0.507 176 K N 0.291 120.668 120.400 -0.039 0.000 2.156 176 K HA 0.558 4.878 4.320 0.000 0.000 0.250 176 K C -2.232 174.358 176.600 -0.017 0.000 0.955 176 K CA -2.388 53.880 56.287 -0.031 0.000 0.855 176 K CB 1.561 34.037 32.500 -0.040 0.000 1.101 176 K HN 0.076 nan 8.250 nan 0.000 0.434 177 P HA -0.023 nan 4.420 nan 0.000 0.268 177 P C 1.026 178.328 177.300 0.003 0.000 1.204 177 P CA -0.085 63.014 63.100 -0.002 0.000 0.768 177 P CB 0.778 32.477 31.700 -0.002 0.000 0.842 178 V N 3.267 123.189 119.914 0.013 0.000 2.568 178 V HA -0.234 3.886 4.120 0.000 0.000 0.253 178 V C 2.143 178.252 176.094 0.025 0.000 1.072 178 V CA 2.817 65.131 62.300 0.023 0.000 1.084 178 V CB -0.961 30.883 31.823 0.034 0.000 0.676 178 V HN 0.757 nan 8.190 nan 0.000 0.469 179 S N -0.557 115.155 115.700 0.020 0.000 2.562 179 S HA -0.041 4.430 4.470 0.000 0.000 0.221 179 S C 1.731 176.339 174.600 0.013 0.000 0.975 179 S CA 0.784 58.997 58.200 0.022 0.000 0.918 179 S CB -0.116 63.095 63.200 0.019 0.000 0.772 179 S HN 0.812 nan 8.310 nan 0.000 0.531 180 S N 0.695 116.397 115.700 0.003 0.000 2.535 180 S HA 0.352 4.822 4.470 0.000 0.000 0.214 180 S C 0.425 175.014 174.600 -0.018 0.000 0.980 180 S CA -0.609 57.586 58.200 -0.008 0.000 0.907 180 S CB -0.642 62.549 63.200 -0.015 0.000 0.790 180 S HN 0.507 nan 8.310 nan 0.000 0.510 181 I N 2.572 123.135 120.570 -0.011 0.000 2.471 181 I HA 0.275 4.445 4.170 0.000 0.000 0.286 181 I C 0.232 176.335 176.117 -0.022 0.000 1.079 181 I CA 0.080 61.367 61.300 -0.022 0.000 1.398 181 I CB 0.651 38.644 38.000 -0.011 0.000 1.403 181 I HN 0.253 nan 8.210 nan 0.000 0.530 182 E N 5.436 125.600 120.200 -0.060 0.000 2.299 182 E HA 0.401 4.751 4.350 0.000 0.000 0.265 182 E C -0.519 175.986 176.600 -0.158 0.000 0.911 182 E CA -1.000 55.338 56.400 -0.103 0.000 0.789 182 E CB 1.526 31.137 29.700 -0.147 0.000 1.246 182 E HN 0.342 nan 8.360 nan 0.000 0.427 183 K N 0.178 120.421 120.400 -0.262 0.000 3.088 183 K HA -0.237 4.083 4.320 0.000 0.000 0.273 183 K C -0.443 176.221 176.600 0.107 0.000 1.111 183 K CA 0.167 56.241 56.287 -0.355 0.000 0.803 183 K CB -1.441 30.561 32.500 -0.831 0.000 1.226 183 K HN 0.289 nan 8.250 nan 0.000 0.485 184 L N 1.068 122.363 121.223 0.120 0.000 2.357 184 L HA 0.725 5.065 4.340 0.000 0.000 0.273 184 L C -0.213 176.764 176.870 0.178 0.000 1.080 184 L CA -0.100 54.765 54.840 0.041 0.000 0.803 184 L CB 0.680 42.687 42.059 -0.087 0.000 1.174 184 L HN 0.152 nan 8.230 nan 0.000 0.443 185 F N 2.061 122.008 119.950 -0.004 0.000 2.773 185 F HA 0.771 5.298 4.527 0.000 0.000 0.314 185 F C -1.784 173.929 175.800 -0.145 0.000 1.160 185 F CA -1.244 56.762 58.000 0.010 0.000 0.920 185 F CB 0.933 39.922 39.000 -0.017 0.000 1.323 185 F HN 0.214 nan 8.300 nan 0.000 0.457 186 V N 0.961 120.903 119.914 0.047 0.000 2.735 186 V HA 0.425 4.545 4.120 0.000 0.000 0.310 186 V C -1.421 174.622 176.094 -0.084 0.000 1.061 186 V CA -0.758 61.478 62.300 -0.106 0.000 0.913 186 V CB 1.861 33.661 31.823 -0.037 0.000 1.005 186 V HN 0.796 nan 8.190 nan 0.000 0.428 187 W N 2.318 123.564 121.300 -0.090 0.000 2.578 187 W HA 0.760 5.420 4.660 0.000 0.000 0.346 187 W C 0.821 177.027 176.519 -0.522 0.000 1.075 187 W CA 0.879 58.099 57.345 -0.209 0.000 1.233 187 W CB 1.470 30.940 29.460 0.017 0.000 1.358 187 W HN 1.109 nan 8.180 nan 0.000 0.574 188 G N 1.337 109.500 108.800 -1.061 0.000 2.484 188 G HA2 -0.276 3.684 3.960 0.000 0.000 0.225 188 G HA3 -0.276 3.684 3.960 0.000 0.000 0.225 188 G C -0.733 173.771 174.900 -0.661 0.000 1.250 188 G CA -0.639 43.688 45.100 -1.287 0.000 0.926 188 G HN 0.730 nan 8.290 nan 0.000 0.581 189 N N -0.034 118.465 118.700 -0.336 0.000 2.529 189 N HA 0.359 5.099 4.740 0.000 0.000 0.278 189 N C -0.142 175.335 175.510 -0.056 0.000 1.146 189 N CA -0.372 52.590 53.050 -0.146 0.000 0.980 189 N CB 0.427 38.858 38.487 -0.093 0.000 1.124 189 N HN 0.743 nan 8.380 nan 0.000 0.458 190 H N 2.093 121.099 119.070 -0.106 0.000 3.198 190 H HA 0.217 4.773 4.556 0.000 0.000 0.255 190 H C -0.843 174.446 175.328 -0.065 0.000 1.729 190 H CA -0.078 55.924 56.048 -0.077 0.000 1.495 190 H CB -0.645 29.082 29.762 -0.059 0.000 1.807 190 H HN 0.480 nan 8.280 nan 0.000 0.554 191 S N 2.833 118.428 115.700 -0.174 0.000 2.661 191 S HA 0.315 4.785 4.470 0.000 0.000 0.268 191 S C -2.548 171.971 174.600 -0.134 0.000 1.162 191 S CA -0.949 57.128 58.200 -0.206 0.000 0.817 191 S CB 1.489 64.603 63.200 -0.144 0.000 1.141 191 S HN 0.201 nan 8.310 nan 0.000 0.477 192 P HA 0.027 nan 4.420 nan 0.000 0.234 192 P C 1.191 178.440 177.300 -0.085 0.000 1.167 192 P CA 1.419 64.460 63.100 -0.097 0.000 0.763 192 P CB -0.667 30.981 31.700 -0.087 0.000 0.835 193 T N -3.740 110.765 114.554 -0.081 0.000 3.129 193 T HA 0.172 4.522 4.350 0.000 0.000 0.251 193 T C 0.917 175.583 174.700 -0.056 0.000 1.117 193 T CA -0.413 61.644 62.100 -0.072 0.000 1.034 193 T CB -1.034 67.792 68.868 -0.070 0.000 0.968 193 T HN -0.004 nan 8.240 nan 0.000 0.526 194 M N 0.916 120.481 119.600 -0.058 0.000 2.252 194 M HA 0.339 4.819 4.480 0.000 0.000 0.321 194 M C -0.482 175.845 176.300 0.045 0.000 1.070 194 M CA -0.524 54.755 55.300 -0.034 0.000 1.143 194 M CB -0.358 32.215 32.600 -0.045 0.000 1.498 194 M HN 0.124 nan 8.290 nan 0.000 0.445 195 Y N 2.124 122.390 120.300 -0.056 0.000 2.555 195 Y HA 0.711 5.261 4.550 0.000 0.000 0.326 195 Y C -1.086 174.840 175.900 0.044 0.000 0.984 195 Y CA -1.969 56.125 58.100 -0.011 0.000 1.298 195 Y CB 0.342 38.813 38.460 0.018 0.000 1.094 195 Y HN 1.046 nan 8.280 nan 0.000 0.500 196 A N 4.546 127.215 122.820 -0.253 0.000 2.404 196 A HA 0.279 4.599 4.320 0.000 0.000 0.273 196 A C -0.386 176.925 177.584 -0.456 0.000 1.144 196 A CA -0.178 51.651 52.037 -0.346 0.000 0.806 196 A CB -0.086 18.694 19.000 -0.367 0.000 1.080 196 A HN 0.684 nan 8.150 nan 0.000 0.509 197 D N 2.771 122.792 120.400 -0.632 0.000 2.427 197 D HA 0.251 4.892 4.640 0.000 0.000 0.226 197 D C 0.122 176.295 176.300 -0.212 0.000 1.076 197 D CA -0.306 53.366 54.000 -0.546 0.000 0.849 197 D CB 0.589 40.944 40.800 -0.741 0.000 1.052 197 D HN 0.539 nan 8.370 nan 0.000 0.515 198 Y N 3.275 123.533 120.300 -0.070 0.000 2.468 198 Y HA 0.335 4.885 4.550 0.000 0.000 0.268 198 Y C 1.313 177.211 175.900 -0.003 0.000 1.177 198 Y CA -0.483 57.587 58.100 -0.050 0.000 1.265 198 Y CB -0.463 37.951 38.460 -0.077 0.000 1.103 198 Y HN 0.188 nan 8.280 nan 0.000 0.522 199 R N -0.615 120.000 120.500 0.192 0.000 2.152 199 R HA -0.122 4.218 4.340 0.000 0.000 0.232 199 R C 0.589 176.733 176.300 -0.261 0.000 1.117 199 R CA 1.971 58.037 56.100 -0.057 0.000 0.981 199 R CB -0.369 30.003 30.300 0.120 0.000 0.870 199 R HN 0.399 nan 8.270 nan 0.000 0.451 200 Y N -0.520 119.832 120.300 0.086 0.000 2.444 200 Y HA 0.386 4.936 4.550 0.000 0.000 0.249 200 Y C 0.780 176.643 175.900 -0.061 0.000 1.134 200 Y CA -0.521 57.627 58.100 0.081 0.000 1.261 200 Y CB 0.317 38.951 38.460 0.290 0.000 1.143 200 Y HN -0.041 nan 8.280 nan 0.000 0.523 201 A N 1.245 124.076 122.820 0.018 0.000 2.540 201 A HA 0.299 4.619 4.320 0.000 0.000 0.239 201 A C -0.000 177.520 177.584 -0.106 0.000 1.061 201 A CA 0.214 52.218 52.037 -0.055 0.000 0.758 201 A CB 0.032 19.009 19.000 -0.039 0.000 0.991 201 A HN 0.458 nan 8.150 nan 0.000 0.502 202 Q N 0.622 120.357 119.800 -0.108 0.000 2.389 202 Q HA 0.663 5.003 4.340 0.000 0.000 0.277 202 Q C -1.454 174.495 176.000 -0.086 0.000 1.082 202 Q CA -0.500 55.240 55.803 -0.103 0.000 0.810 202 Q CB 2.596 31.272 28.738 -0.104 0.000 1.374 202 Q HN 0.694 nan 8.270 nan 0.000 0.422 203 I N 2.010 122.533 120.570 -0.077 0.000 2.439 203 I HA 0.177 4.348 4.170 0.000 0.000 0.283 203 I C -0.796 175.288 176.117 -0.055 0.000 1.023 203 I CA -0.397 60.866 61.300 -0.062 0.000 1.100 203 I CB 1.597 39.560 38.000 -0.062 0.000 1.238 203 I HN 0.663 nan 8.210 nan 0.000 0.445 204 D N 5.141 125.514 120.400 -0.046 0.000 2.837 204 D HA -0.199 4.441 4.640 0.000 0.000 0.230 204 D C 1.118 177.393 176.300 -0.040 0.000 1.152 204 D CA 1.637 55.615 54.000 -0.038 0.000 0.736 204 D CB -0.897 39.883 40.800 -0.034 0.000 1.084 204 D HN 1.157 nan 8.370 nan 0.000 0.429 205 G N -1.524 107.247 108.800 -0.048 0.000 2.179 205 G HA2 -0.086 3.874 3.960 0.000 0.000 0.260 205 G HA3 -0.086 3.874 3.960 0.000 0.000 0.260 205 G C 0.346 175.215 174.900 -0.052 0.000 0.977 205 G CA 0.657 45.730 45.100 -0.046 0.000 0.641 205 G HN 1.205 nan 8.290 nan 0.000 0.533 206 A N -0.061 122.722 122.820 -0.061 0.000 2.324 206 A HA 0.834 5.155 4.320 0.000 0.000 0.330 206 A C 0.588 178.118 177.584 -0.091 0.000 1.165 206 A CA 0.741 52.736 52.037 -0.070 0.000 0.813 206 A CB 1.287 20.247 19.000 -0.067 0.000 1.197 206 A HN 1.611 nan 8.150 nan 0.000 0.484 207 S N 1.716 117.354 115.700 -0.103 0.000 2.515 207 S HA 0.148 4.618 4.470 0.000 0.000 0.285 207 S C 1.233 175.733 174.600 -0.167 0.000 1.265 207 S CA -0.337 57.779 58.200 -0.140 0.000 1.079 207 S CB 0.122 63.234 63.200 -0.147 0.000 0.877 207 S HN 0.672 nan 8.310 nan 0.000 0.493 208 V N 6.652 126.448 119.914 -0.196 0.000 2.358 208 V HA -0.115 4.005 4.120 0.000 0.000 0.246 208 V C 2.587 178.503 176.094 -0.297 0.000 1.047 208 V CA 2.093 64.268 62.300 -0.209 0.000 1.035 208 V CB -0.681 31.036 31.823 -0.176 0.000 0.658 208 V HN 0.945 nan 8.190 nan 0.000 0.452 209 K N 0.013 120.123 120.400 -0.484 0.000 2.032 209 K HA -0.253 4.068 4.320 0.000 0.000 0.209 209 K C 1.763 178.202 176.600 -0.269 0.000 1.048 209 K CA 2.137 58.056 56.287 -0.613 0.000 0.927 209 K CB -0.219 31.875 32.500 -0.677 0.000 0.712 209 K HN 0.437 nan 8.250 nan 0.000 0.441 210 D N 0.312 120.586 120.400 -0.210 0.000 2.224 210 D HA -0.120 4.520 4.640 0.000 0.000 0.205 210 D C 1.799 178.029 176.300 -0.117 0.000 0.965 210 D CA 0.769 54.688 54.000 -0.134 0.000 0.852 210 D CB -0.015 40.717 40.800 -0.114 0.000 0.947 210 D HN 0.290 nan 8.370 nan 0.000 0.494 211 M N -0.031 119.487 119.600 -0.137 0.000 2.086 211 M HA -0.104 4.377 4.480 0.000 0.000 0.261 211 M C 1.887 178.104 176.300 -0.138 0.000 1.067 211 M CA 1.335 56.558 55.300 -0.127 0.000 1.116 211 M CB 0.111 32.629 32.600 -0.137 0.000 1.348 211 M HN -0.067 nan 8.290 nan 0.000 0.407 212 I N -0.459 120.018 120.570 -0.154 0.000 2.406 212 I HA -0.229 3.941 4.170 0.000 0.000 0.249 212 I C 0.965 177.023 176.117 -0.098 0.000 1.122 212 I CA 0.696 61.891 61.300 -0.175 0.000 1.431 212 I CB -0.427 37.456 38.000 -0.195 0.000 1.087 212 I HN 0.484 nan 8.210 nan 0.000 0.424 213 N N 1.855 120.521 118.700 -0.057 0.000 2.705 213 N HA -0.228 4.512 4.740 0.000 0.000 0.255 213 N C -0.665 174.850 175.510 0.009 0.000 1.008 213 N CA 0.422 53.455 53.050 -0.028 0.000 0.742 213 N CB -0.580 37.879 38.487 -0.046 0.000 0.906 213 N HN 0.349 nan 8.380 nan 0.000 0.541 214 D N -0.241 120.200 120.400 0.069 0.000 2.362 214 D HA 0.127 4.767 4.640 0.000 0.000 0.232 214 D C 0.165 176.580 176.300 0.192 0.000 1.329 214 D CA -0.492 53.571 54.000 0.105 0.000 0.944 214 D CB 0.633 41.487 40.800 0.090 0.000 1.471 214 D HN 0.229 nan 8.370 nan 0.000 0.533 215 D N 2.032 122.509 120.400 0.129 0.000 2.218 215 D HA -0.067 4.574 4.640 0.000 0.000 0.204 215 D C 1.824 178.150 176.300 0.043 0.000 0.976 215 D CA 1.485 55.547 54.000 0.103 0.000 0.853 215 D CB 0.446 41.258 40.800 0.021 0.000 0.939 215 D HN 0.385 nan 8.370 nan 0.000 0.481 216 A N -0.330 122.525 122.820 0.059 0.000 1.930 216 A HA -0.116 4.204 4.320 0.000 0.000 0.217 216 A C 2.052 179.679 177.584 0.070 0.000 1.175 216 A CA 1.320 53.377 52.037 0.033 0.000 0.627 216 A CB -1.355 17.672 19.000 0.046 0.000 0.815 216 A HN 0.599 nan 8.150 nan 0.000 0.443 217 W N 1.440 122.730 121.300 -0.016 0.000 2.335 217 W HA -0.225 4.435 4.660 0.000 0.000 0.311 217 W C 2.088 178.604 176.519 -0.004 0.000 1.213 217 W CA 1.876 59.218 57.345 -0.005 0.000 1.274 217 W CB -0.443 29.012 29.460 -0.008 0.000 1.148 217 W HN 0.504 nan 8.180 nan 0.000 0.498 218 N N 0.219 118.900 118.700 -0.032 0.000 2.036 218 N HA -0.275 4.465 4.740 0.000 0.000 0.195 218 N C 1.904 177.280 175.510 -0.224 0.000 1.037 218 N CA 2.293 55.169 53.050 -0.291 0.000 0.855 218 N CB -0.326 38.015 38.487 -0.244 0.000 1.033 218 N HN 0.248 nan 8.380 nan 0.000 0.423 219 R N 0.123 120.524 120.500 -0.165 0.000 2.066 219 R HA -0.108 4.232 4.340 0.000 0.000 0.232 219 R C 1.530 177.773 176.300 -0.095 0.000 1.131 219 R CA 1.968 58.002 56.100 -0.110 0.000 0.955 219 R CB -0.195 30.009 30.300 -0.160 0.000 0.851 219 R HN 0.524 nan 8.270 nan 0.000 0.432 220 D N -1.958 118.374 120.400 -0.114 0.000 2.360 220 D HA 0.000 4.641 4.640 0.000 0.000 0.210 220 D C 0.972 177.190 176.300 -0.137 0.000 1.047 220 D CA 0.575 54.518 54.000 -0.094 0.000 0.854 220 D CB 0.418 41.190 40.800 -0.047 0.000 0.936 220 D HN -0.033 nan 8.370 nan 0.000 0.514 221 T N -0.996 113.398 114.554 -0.267 0.000 3.221 221 T HA 0.109 4.459 4.350 0.000 0.000 0.250 221 T C 0.968 175.410 174.700 -0.430 0.000 0.988 221 T CA -0.138 61.767 62.100 -0.325 0.000 1.163 221 T CB -0.484 68.167 68.868 -0.362 0.000 1.098 221 T HN 0.056 nan 8.240 nan 0.000 0.422 222 F N 2.602 121.932 119.950 -1.032 0.000 2.046 222 F HA -0.046 4.482 4.527 0.000 0.000 0.297 222 F C 1.867 177.396 175.800 -0.451 0.000 1.123 222 F CA 1.116 58.559 58.000 -0.928 0.000 1.199 222 F CB -0.745 37.402 39.000 -1.421 0.000 0.972 222 F HN -0.036 nan 8.300 nan 0.000 0.474 223 L N 0.718 121.661 121.223 -0.467 0.000 1.989 223 L HA -0.128 4.212 4.340 0.000 0.000 0.211 223 L C -0.347 176.343 176.870 -0.300 0.000 1.071 223 L CA 2.260 56.849 54.840 -0.418 0.000 0.749 223 L CB -2.544 39.430 42.059 -0.141 0.000 0.890 223 L HN 0.089 nan 8.230 nan 0.000 0.431 224 P HA -0.081 nan 4.420 nan 0.000 0.218 224 P C 1.646 178.858 177.300 -0.146 0.000 1.149 224 P CA 1.290 64.301 63.100 -0.148 0.000 0.817 224 P CB -0.029 31.605 31.700 -0.109 0.000 0.785 225 T N -0.791 113.663 114.554 -0.167 0.000 2.737 225 T HA -0.087 4.264 4.350 0.000 0.000 0.265 225 T C 1.825 176.446 174.700 -0.132 0.000 1.038 225 T CA 1.298 63.328 62.100 -0.116 0.000 1.144 225 T CB -0.969 67.854 68.868 -0.075 0.000 0.866 225 T HN -0.118 nan 8.240 nan 0.000 0.434 226 V N 1.443 121.219 119.914 -0.232 0.000 2.358 226 V HA -0.071 4.050 4.120 0.000 0.000 0.246 226 V C 2.887 178.884 176.094 -0.163 0.000 1.047 226 V CA 1.905 64.071 62.300 -0.223 0.000 1.035 226 V CB -1.384 30.194 31.823 -0.409 0.000 0.658 226 V HN 0.592 nan 8.190 nan 0.000 0.452 227 G N 0.065 108.757 108.800 -0.179 0.000 2.422 227 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 227 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 227 G C 1.446 176.289 174.900 -0.095 0.000 1.146 227 G CA 0.661 45.684 45.100 -0.128 0.000 0.769 227 G HN 0.541 nan 8.290 nan 0.000 0.547 228 K N -0.373 119.976 120.400 -0.085 0.000 2.399 228 K HA 0.260 4.580 4.320 0.000 0.000 0.204 228 K C 1.941 178.515 176.600 -0.044 0.000 1.023 228 K CA -0.453 55.798 56.287 -0.061 0.000 1.127 228 K CB 0.663 33.130 32.500 -0.054 0.000 0.856 228 K HN 0.018 nan 8.250 nan 0.000 0.514 229 R N 1.462 121.936 120.500 -0.043 0.000 2.091 229 R HA -0.097 4.243 4.340 0.000 0.000 0.238 229 R C 1.956 178.253 176.300 -0.006 0.000 1.136 229 R CA 2.070 58.158 56.100 -0.020 0.000 0.959 229 R CB -0.973 29.318 30.300 -0.015 0.000 0.856 229 R HN 0.302 nan 8.270 nan 0.000 0.437 230 G N -0.638 108.158 108.800 -0.007 0.000 2.422 230 G HA2 -0.229 3.732 3.960 0.000 0.000 0.218 230 G HA3 -0.229 3.732 3.960 0.000 0.000 0.218 230 G C 1.518 176.417 174.900 -0.002 0.000 1.146 230 G CA 0.800 45.902 45.100 0.002 0.000 0.769 230 G HN 0.497 nan 8.290 nan 0.000 0.547 231 A N 0.975 123.787 122.820 -0.014 0.000 1.968 231 A HA 0.398 4.718 4.320 0.000 0.000 0.217 231 A C 2.766 180.346 177.584 -0.005 0.000 1.169 231 A CA 1.887 53.917 52.037 -0.012 0.000 0.638 231 A CB -0.586 18.402 19.000 -0.020 0.000 0.812 231 A HN 0.691 nan 8.150 nan 0.000 0.446 232 A N 0.049 122.866 122.820 -0.005 0.000 1.933 232 A HA -0.055 4.265 4.320 0.000 0.000 0.218 232 A C 2.066 179.655 177.584 0.007 0.000 1.175 232 A CA 1.481 53.519 52.037 0.001 0.000 0.628 232 A CB -0.546 18.455 19.000 0.001 0.000 0.814 232 A HN 0.494 nan 8.150 nan 0.000 0.444 233 I N -0.550 120.026 120.570 0.010 0.000 2.353 233 I HA -0.199 3.971 4.170 0.000 0.000 0.248 233 I C 2.200 178.326 176.117 0.015 0.000 1.119 233 I CA 1.038 62.348 61.300 0.016 0.000 1.417 233 I CB -0.245 37.769 38.000 0.023 0.000 1.078 233 I HN 0.277 nan 8.210 nan 0.000 0.421 234 I N 0.789 121.366 120.570 0.012 0.000 2.315 234 I HA -0.302 3.869 4.170 0.000 0.000 0.248 234 I C 2.184 178.306 176.117 0.008 0.000 1.117 234 I CA 1.649 62.956 61.300 0.011 0.000 1.404 234 I CB -0.357 37.648 38.000 0.008 0.000 1.071 234 I HN 0.276 nan 8.210 nan 0.000 0.419 235 D N 0.886 121.289 120.400 0.006 0.000 2.117 235 D HA -0.175 4.465 4.640 0.000 0.000 0.197 235 D C 2.153 178.457 176.300 0.007 0.000 0.987 235 D CA 1.508 55.511 54.000 0.005 0.000 0.829 235 D CB 0.140 40.942 40.800 0.003 0.000 0.961 235 D HN 0.298 nan 8.370 nan 0.000 0.460 236 A N 0.005 122.831 122.820 0.010 0.000 1.874 236 A HA -0.001 4.319 4.320 0.000 0.000 0.214 236 A C 2.265 179.857 177.584 0.012 0.000 1.189 236 A CA 0.970 53.014 52.037 0.011 0.000 0.615 236 A CB -0.267 18.741 19.000 0.014 0.000 0.830 236 A HN 0.165 nan 8.150 nan 0.000 0.443 237 R N -2.050 118.458 120.500 0.014 0.000 2.223 237 R HA 0.208 4.548 4.340 0.000 0.000 0.198 237 R C 1.478 177.786 176.300 0.013 0.000 0.984 237 R CA 0.669 56.778 56.100 0.015 0.000 1.018 237 R CB 0.068 30.380 30.300 0.020 0.000 0.945 237 R HN 0.685 nan 8.270 nan 0.000 0.479 238 G N 0.816 109.623 108.800 0.012 0.000 2.217 238 G HA2 -0.291 3.669 3.960 0.000 0.000 0.246 238 G HA3 -0.291 3.669 3.960 0.000 0.000 0.246 238 G C 0.197 175.103 174.900 0.012 0.000 0.990 238 G CA 0.284 45.390 45.100 0.010 0.000 0.627 238 G HN 0.303 nan 8.290 nan 0.000 0.522 239 V N -2.486 117.437 119.914 0.015 0.000 3.130 239 V HA 0.921 5.041 4.120 0.000 0.000 0.310 239 V C 0.634 176.743 176.094 0.024 0.000 1.158 239 V CA -0.104 62.208 62.300 0.019 0.000 1.029 239 V CB 1.316 33.151 31.823 0.020 0.000 1.057 239 V HN 0.659 nan 8.190 nan 0.000 0.436 240 S N 1.404 117.122 115.700 0.029 0.000 2.587 240 S HA 0.203 4.673 4.470 0.000 0.000 0.260 240 S C 0.833 175.459 174.600 0.043 0.000 1.353 240 S CA 0.207 58.428 58.200 0.036 0.000 0.995 240 S CB 0.574 63.799 63.200 0.042 0.000 0.912 240 S HN 1.455 nan 8.310 nan 0.000 0.568 241 S N 0.586 116.315 115.700 0.048 0.000 4.120 241 S HA 0.403 4.873 4.470 0.000 0.000 0.196 241 S C 1.053 175.691 174.600 0.063 0.000 1.447 241 S CA -0.279 57.953 58.200 0.053 0.000 0.939 241 S CB -0.155 63.076 63.200 0.051 0.000 1.496 241 S HN 0.738 nan 8.310 nan 0.000 0.460 242 A N 2.973 125.834 122.820 0.068 0.000 1.865 242 A HA 0.087 4.408 4.320 0.000 0.000 0.217 242 A C 2.441 180.074 177.584 0.082 0.000 1.191 242 A CA 1.633 53.719 52.037 0.082 0.000 0.623 242 A CB -1.428 17.630 19.000 0.097 0.000 0.826 242 A HN 1.046 nan 8.150 nan 0.000 0.444 243 A N 0.071 122.938 122.820 0.077 0.000 1.933 243 A HA -0.078 4.242 4.320 0.000 0.000 0.218 243 A C 2.474 180.093 177.584 0.058 0.000 1.175 243 A CA 2.388 54.467 52.037 0.069 0.000 0.628 243 A CB -0.904 18.133 19.000 0.061 0.000 0.814 243 A HN 0.956 nan 8.150 nan 0.000 0.444 244 S N -0.116 115.617 115.700 0.055 0.000 2.436 244 S HA 0.198 4.669 4.470 0.000 0.000 0.228 244 S C 2.037 176.667 174.600 0.050 0.000 1.014 244 S CA 0.964 59.194 58.200 0.050 0.000 0.950 244 S CB -0.455 62.775 63.200 0.050 0.000 0.784 244 S HN 0.782 nan 8.310 nan 0.000 0.504 245 A N 2.175 125.028 122.820 0.055 0.000 1.898 245 A HA 0.378 4.698 4.320 0.000 0.000 0.216 245 A C 2.500 180.110 177.584 0.042 0.000 1.181 245 A CA 1.476 53.541 52.037 0.047 0.000 0.620 245 A CB -1.390 17.648 19.000 0.064 0.000 0.819 245 A HN 0.745 nan 8.150 nan 0.000 0.442 246 A N 0.388 123.241 122.820 0.055 0.000 1.902 246 A HA -0.230 4.091 4.320 0.000 0.000 0.217 246 A C 1.942 179.553 177.584 0.046 0.000 1.181 246 A CA 2.097 54.167 52.037 0.055 0.000 0.623 246 A CB -0.820 18.221 19.000 0.069 0.000 0.818 246 A HN 0.669 nan 8.150 nan 0.000 0.443 247 N N 0.062 118.789 118.700 0.044 0.000 2.120 247 N HA -0.080 4.660 4.740 0.000 0.000 0.188 247 N C 1.690 177.225 175.510 0.040 0.000 1.024 247 N CA 1.813 54.886 53.050 0.038 0.000 0.852 247 N CB -0.307 38.202 38.487 0.036 0.000 1.003 247 N HN 0.351 nan 8.380 nan 0.000 0.424 248 A N 0.082 122.926 122.820 0.039 0.000 1.930 248 A HA 0.119 4.439 4.320 0.000 0.000 0.217 248 A C 2.307 179.925 177.584 0.057 0.000 1.175 248 A CA 1.585 53.646 52.037 0.040 0.000 0.627 248 A CB -1.081 17.929 19.000 0.016 0.000 0.815 248 A HN 0.459 nan 8.150 nan 0.000 0.443 249 A N 0.019 122.864 122.820 0.041 0.000 1.898 249 A HA -0.054 4.267 4.320 0.000 0.000 0.216 249 A C 2.096 179.744 177.584 0.106 0.000 1.181 249 A CA 1.471 53.535 52.037 0.045 0.000 0.620 249 A CB -0.566 18.448 19.000 0.022 0.000 0.819 249 A HN 0.477 nan 8.150 nan 0.000 0.442 250 I N -0.122 120.499 120.570 0.085 0.000 2.226 250 I HA -0.238 3.932 4.170 0.000 0.000 0.245 250 I C 1.926 178.126 176.117 0.138 0.000 1.100 250 I CA 1.439 62.797 61.300 0.097 0.000 1.374 250 I CB -0.417 37.614 38.000 0.052 0.000 1.057 250 I HN 0.238 nan 8.210 nan 0.000 0.413 251 D N -0.182 120.280 120.400 0.103 0.000 2.104 251 D HA -0.247 4.394 4.640 0.000 0.000 0.194 251 D C 2.029 178.434 176.300 0.174 0.000 0.994 251 D CA 1.315 55.376 54.000 0.102 0.000 0.830 251 D CB -0.488 40.344 40.800 0.052 0.000 0.959 251 D HN 0.393 nan 8.370 nan 0.000 0.452 252 H N 0.863 119.976 119.070 0.071 0.000 2.267 252 H HA -0.122 4.434 4.556 0.001 0.000 0.297 252 H C 2.118 177.571 175.328 0.208 0.000 1.080 252 H CA 1.168 57.264 56.048 0.081 0.000 1.278 252 H CB -0.164 29.622 29.762 0.041 0.000 1.365 252 H HN 0.033 nan 8.280 nan 0.000 0.489 253 I N 0.936 121.777 120.570 0.451 0.000 2.226 253 I HA -0.256 3.914 4.170 0.000 0.000 0.245 253 I C 2.725 178.986 176.117 0.240 0.000 1.100 253 I CA 1.277 62.807 61.300 0.384 0.000 1.374 253 I CB -1.613 36.527 38.000 0.234 0.000 1.057 253 I HN 0.469 nan 8.210 nan 0.000 0.413 254 H N 1.673 120.817 119.070 0.123 0.000 2.289 254 H HA -0.214 4.343 4.556 0.000 0.000 0.296 254 H C 1.610 176.986 175.328 0.081 0.000 1.091 254 H CA 2.305 58.397 56.048 0.074 0.000 1.274 254 H CB 0.082 29.877 29.762 0.055 0.000 1.364 254 H HN 0.263 nan 8.280 nan 0.000 0.490 255 D N -0.190 120.339 120.400 0.215 0.000 2.117 255 D HA -0.143 4.497 4.640 0.000 0.000 0.198 255 D C 2.083 178.459 176.300 0.126 0.000 0.982 255 D CA 0.614 54.695 54.000 0.135 0.000 0.828 255 D CB -0.720 40.146 40.800 0.109 0.000 0.967 255 D HN 0.453 nan 8.370 nan 0.000 0.464 256 W N 1.716 122.970 121.300 -0.077 0.000 2.333 256 W HA -0.174 4.486 4.660 0.000 0.000 0.316 256 W C 2.030 178.520 176.519 -0.047 0.000 1.215 256 W CA 0.935 58.245 57.345 -0.058 0.000 1.278 256 W CB -0.768 28.662 29.460 -0.051 0.000 1.154 256 W HN -0.185 nan 8.180 nan 0.000 0.486 257 V N 0.912 120.849 119.914 0.038 0.000 2.323 257 V HA -0.251 3.869 4.120 0.000 0.000 0.244 257 V C 2.313 178.339 176.094 -0.112 0.000 1.041 257 V CA 1.934 64.154 62.300 -0.133 0.000 1.025 257 V CB -0.916 30.797 31.823 -0.182 0.000 0.656 257 V HN 0.101 nan 8.190 nan 0.000 0.451 258 L N -0.211 120.912 121.223 -0.168 0.000 2.446 258 L HA 0.440 4.780 4.340 0.000 0.000 0.219 258 L C 1.060 177.879 176.870 -0.085 0.000 1.116 258 L CA 0.698 55.428 54.840 -0.183 0.000 0.844 258 L CB -0.508 41.324 42.059 -0.379 0.000 0.970 258 L HN 0.536 nan 8.230 nan 0.000 0.457 259 G N 0.155 108.938 108.800 -0.028 0.000 2.675 259 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 259 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 259 G C 0.325 175.252 174.900 0.045 0.000 1.215 259 G CA -0.194 44.921 45.100 0.024 0.000 0.777 259 G HN 0.140 nan 8.290 nan 0.000 0.638 260 T N -1.128 113.465 114.554 0.065 0.000 3.069 260 T HA 0.581 4.931 4.350 0.000 0.000 0.252 260 T C 1.722 176.473 174.700 0.084 0.000 1.053 260 T CA 1.556 63.706 62.100 0.083 0.000 0.964 260 T CB 0.287 69.210 68.868 0.092 0.000 1.005 260 T HN 2.671 nan 8.240 nan 0.000 0.532 261 A N 0.494 123.355 122.820 0.069 0.000 2.745 261 A HA 0.137 4.457 4.320 0.000 0.000 0.296 261 A C 1.809 179.440 177.584 0.078 0.000 1.500 261 A CA 1.164 53.239 52.037 0.063 0.000 0.766 261 A CB -2.166 16.867 19.000 0.056 0.000 1.030 261 A HN 2.089 nan 8.150 nan 0.000 0.489 262 G N -1.705 107.155 108.800 0.100 0.000 2.268 262 G HA2 -0.273 3.688 3.960 0.000 0.000 0.240 262 G HA3 -0.273 3.688 3.960 0.000 0.000 0.240 262 G C 0.309 175.337 174.900 0.213 0.000 1.010 262 G CA 1.073 46.257 45.100 0.139 0.000 0.618 262 G HN 1.580 nan 8.290 nan 0.000 0.516 263 K N 0.553 121.055 120.400 0.170 0.000 2.295 263 K HA 0.271 4.591 4.320 0.000 0.000 0.270 263 K C -0.152 176.650 176.600 0.336 0.000 1.011 263 K CA -0.410 55.987 56.287 0.183 0.000 0.953 263 K CB 0.167 32.737 32.500 0.116 0.000 0.956 263 K HN 0.148 nan 8.250 nan 0.000 0.477 264 W N 1.549 122.875 121.300 0.044 0.000 2.313 264 W HA 0.345 5.006 4.660 0.000 0.000 0.328 264 W C 0.752 177.301 176.519 0.049 0.000 1.197 264 W CA -0.490 56.869 57.345 0.023 0.000 1.235 264 W CB 0.644 30.122 29.460 0.030 0.000 1.158 264 W HN 0.522 nan 8.180 nan 0.000 0.578 265 T N 0.353 115.024 114.554 0.195 0.000 2.812 265 T HA 0.580 4.930 4.350 0.000 0.000 0.294 265 T C -0.972 173.696 174.700 -0.053 0.000 1.159 265 T CA -0.428 61.676 62.100 0.006 0.000 1.008 265 T CB 1.212 69.990 68.868 -0.150 0.000 1.289 265 T HN 0.153 nan 8.240 nan 0.000 0.514 266 T N 2.620 117.059 114.554 -0.192 0.000 2.824 266 T HA 0.723 5.073 4.350 0.000 0.000 0.280 266 T C -0.639 173.952 174.700 -0.183 0.000 0.995 266 T CA -0.507 61.541 62.100 -0.087 0.000 1.009 266 T CB 0.758 69.675 68.868 0.082 0.000 0.955 266 T HN 0.472 nan 8.240 nan 0.000 0.452 267 M N 1.882 121.367 119.600 -0.192 0.000 2.378 267 M HA 0.442 4.922 4.480 0.000 0.000 0.289 267 M C 0.226 176.441 176.300 -0.140 0.000 1.136 267 M CA -0.860 54.295 55.300 -0.242 0.000 0.917 267 M CB 2.403 34.676 32.600 -0.544 0.000 1.669 267 M HN 0.770 nan 8.290 nan 0.000 0.461 268 G N 4.507 113.272 108.800 -0.060 0.000 2.365 268 G HA2 0.595 4.555 3.960 0.000 0.000 0.293 268 G HA3 0.595 4.555 3.960 0.000 0.000 0.293 268 G C -0.517 174.370 174.900 -0.022 0.000 1.128 268 G CA -0.328 44.763 45.100 -0.015 0.000 0.971 268 G HN 0.741 nan 8.290 nan 0.000 0.422 269 I N 0.310 120.915 120.570 0.058 0.000 3.042 269 I HA 0.668 4.839 4.170 0.000 0.000 0.310 269 I C -2.884 173.364 176.117 0.218 0.000 1.117 269 I CA -3.544 57.765 61.300 0.015 0.000 1.003 269 I CB 2.613 40.422 38.000 -0.317 0.000 1.228 269 I HN 0.094 nan 8.210 nan 0.000 0.443 270 P HA 0.092 nan 4.420 nan 0.000 0.271 270 P C -0.421 177.012 177.300 0.221 0.000 1.226 270 P CA 0.064 63.308 63.100 0.240 0.000 0.765 270 P CB 0.908 32.738 31.700 0.217 0.000 0.835 271 S N 2.425 118.286 115.700 0.269 0.000 2.549 271 S HA 0.038 4.508 4.470 0.000 0.000 0.283 271 S C 0.854 175.495 174.600 0.069 0.000 1.320 271 S CA -0.278 58.051 58.200 0.215 0.000 1.058 271 S CB -0.021 63.350 63.200 0.284 0.000 0.882 271 S HN 0.468 nan 8.310 nan 0.000 0.498 272 D N 2.566 122.943 120.400 -0.039 0.000 2.368 272 D HA 0.224 4.864 4.640 0.000 0.000 0.218 272 D C 1.178 177.452 176.300 -0.044 0.000 1.112 272 D CA 0.501 54.477 54.000 -0.040 0.000 0.834 272 D CB -0.380 40.375 40.800 -0.076 0.000 0.953 272 D HN 0.846 nan 8.370 nan 0.000 0.505 273 G N -0.211 108.579 108.800 -0.018 0.000 2.195 273 G HA2 -0.260 3.700 3.960 0.000 0.000 0.224 273 G HA3 -0.260 3.700 3.960 0.000 0.000 0.224 273 G C 0.386 175.270 174.900 -0.026 0.000 0.990 273 G CA 0.055 45.146 45.100 -0.015 0.000 0.639 273 G HN 0.377 nan 8.290 nan 0.000 0.514 274 S N 0.108 115.765 115.700 -0.072 0.000 2.563 274 S HA 0.366 4.837 4.470 0.000 0.000 0.284 274 S C 0.782 175.447 174.600 0.109 0.000 1.331 274 S CA 0.814 58.936 58.200 -0.131 0.000 1.047 274 S CB 0.024 63.075 63.200 -0.248 0.000 0.859 274 S HN 0.994 nan 8.310 nan 0.000 0.514 275 Y N -0.224 120.149 120.300 0.122 0.000 4.079 275 Y HA -0.272 4.278 4.550 0.000 0.000 0.223 275 Y C 1.407 177.310 175.900 0.004 0.000 1.155 275 Y CA 1.048 59.213 58.100 0.107 0.000 1.805 275 Y CB -2.158 36.444 38.460 0.237 0.000 1.571 275 Y HN 1.195 nan 8.280 nan 0.000 0.654 276 G N -0.785 108.048 108.800 0.054 0.000 2.168 276 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 276 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 276 G C -0.015 174.860 174.900 -0.041 0.000 0.997 276 G CA 0.083 45.182 45.100 -0.002 0.000 0.708 276 G HN 0.386 nan 8.290 nan 0.000 0.520 277 I N 1.040 121.597 120.570 -0.022 0.000 2.371 277 I HA 0.274 4.445 4.170 0.000 0.000 0.290 277 I C -1.799 174.286 176.117 -0.054 0.000 1.028 277 I CA -3.269 57.946 61.300 -0.142 0.000 1.345 277 I CB 0.568 38.426 38.000 -0.236 0.000 1.407 277 I HN -0.155 nan 8.210 nan 0.000 0.501 278 P HA -0.006 nan 4.420 nan 0.000 0.262 278 P C -0.191 177.115 177.300 0.009 0.000 1.182 278 P CA 0.089 63.170 63.100 -0.030 0.000 0.761 278 P CB 0.353 32.027 31.700 -0.043 0.000 0.795 279 E N 1.814 122.029 120.200 0.024 0.000 2.442 279 E HA 0.155 4.505 4.350 0.000 0.000 0.262 279 E C 1.398 178.047 176.600 0.080 0.000 1.004 279 E CA 1.016 57.446 56.400 0.049 0.000 0.928 279 E CB -0.159 29.561 29.700 0.033 0.000 0.937 279 E HN 0.774 nan 8.360 nan 0.000 0.446 280 G N 1.720 110.592 108.800 0.120 0.000 2.268 280 G HA2 -0.299 3.662 3.960 0.000 0.000 0.240 280 G HA3 -0.299 3.662 3.960 0.000 0.000 0.240 280 G C 0.369 175.405 174.900 0.226 0.000 1.010 280 G CA 0.073 45.285 45.100 0.186 0.000 0.618 280 G HN 0.455 nan 8.290 nan 0.000 0.516 281 V N 3.471 123.459 119.914 0.124 0.000 2.521 281 V HA 0.290 4.410 4.120 0.000 0.000 0.286 281 V C 1.114 177.336 176.094 0.213 0.000 1.034 281 V CA -0.424 61.918 62.300 0.071 0.000 1.045 281 V CB 1.173 33.003 31.823 0.012 0.000 0.974 281 V HN 0.287 nan 8.190 nan 0.000 0.480 282 I N 6.153 126.849 120.570 0.209 0.000 2.436 282 I HA 0.298 4.468 4.170 0.000 0.000 0.289 282 I C -0.241 176.044 176.117 0.280 0.000 1.083 282 I CA 0.541 61.988 61.300 0.245 0.000 1.372 282 I CB -0.193 37.923 38.000 0.194 0.000 1.408 282 I HN 0.505 nan 8.210 nan 0.000 0.516 283 F N 3.656 123.668 119.950 0.102 0.000 2.601 283 F HA 0.638 5.166 4.527 0.000 0.000 0.309 283 F C 0.499 176.248 175.800 -0.085 0.000 1.089 283 F CA -0.710 57.268 58.000 -0.037 0.000 0.940 283 F CB 2.022 40.931 39.000 -0.153 0.000 1.273 283 F HN 0.449 nan 8.300 nan 0.000 0.450 284 G N 3.779 112.302 108.800 -0.462 0.000 2.361 284 G HA2 0.413 4.374 3.960 0.000 0.000 0.260 284 G HA3 0.413 4.374 3.960 0.000 0.000 0.260 284 G C -1.558 173.189 174.900 -0.256 0.000 1.261 284 G CA 0.151 45.089 45.100 -0.271 0.000 0.897 284 G HN 0.385 nan 8.290 nan 0.000 0.499 285 F N 2.639 122.558 119.950 -0.052 0.000 2.588 285 F HA 0.496 5.023 4.527 0.000 0.000 0.314 285 F C -2.024 173.536 175.800 -0.401 0.000 1.069 285 F CA -2.198 55.697 58.000 -0.177 0.000 0.931 285 F CB 3.122 42.091 39.000 -0.052 0.000 1.260 285 F HN 0.243 nan 8.300 nan 0.000 0.465 286 P HA 0.332 nan 4.420 nan 0.000 0.281 286 P C -1.235 175.790 177.300 -0.459 0.000 1.252 286 P CA -0.126 62.581 63.100 -0.655 0.000 0.778 286 P CB 1.528 32.315 31.700 -1.522 0.000 0.895 287 V N 0.187 119.911 119.914 -0.317 0.000 3.159 287 V HA 0.863 4.983 4.120 0.000 0.000 0.308 287 V C -0.301 175.684 176.094 -0.182 0.000 1.190 287 V CA -0.897 61.243 62.300 -0.266 0.000 1.037 287 V CB 1.711 33.408 31.823 -0.209 0.000 1.060 287 V HN 0.670 nan 8.190 nan 0.000 0.437 288 T N -0.596 113.880 114.554 -0.130 0.000 2.932 288 T HA 0.889 5.239 4.350 0.000 0.000 0.289 288 T C -0.164 174.545 174.700 0.015 0.000 1.039 288 T CA -0.011 62.075 62.100 -0.022 0.000 1.024 288 T CB 1.700 70.567 68.868 -0.003 0.000 1.090 288 T HN 1.787 nan 8.240 nan 0.000 0.496 289 T N -1.195 113.388 114.554 0.049 0.000 2.906 289 T HA 0.790 5.140 4.350 0.000 0.000 0.295 289 T C -1.127 173.614 174.700 0.068 0.000 1.061 289 T CA -0.747 61.403 62.100 0.083 0.000 1.000 289 T CB 2.222 71.162 68.868 0.121 0.000 1.103 289 T HN 1.011 nan 8.240 nan 0.000 0.486 290 E N 0.791 121.031 120.200 0.067 0.000 2.400 290 E HA 0.298 4.648 4.350 0.000 0.000 0.285 290 E C -0.858 175.758 176.600 0.026 0.000 1.005 290 E CA -0.685 55.738 56.400 0.038 0.000 0.816 290 E CB 0.995 30.709 29.700 0.024 0.000 1.220 290 E HN 0.931 nan 8.360 nan 0.000 0.426 291 N N 2.327 121.031 118.700 0.006 0.000 2.721 291 N HA -0.283 4.457 4.740 0.000 0.000 0.249 291 N C 0.570 176.069 175.510 -0.018 0.000 1.072 291 N CA 0.822 53.864 53.050 -0.013 0.000 0.710 291 N CB -0.910 37.567 38.487 -0.017 0.000 0.993 291 N HN 0.897 nan 8.380 nan 0.000 0.547 292 G N -1.668 107.132 108.800 -0.001 0.000 2.162 292 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 292 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 292 G C -0.289 174.672 174.900 0.102 0.000 0.976 292 G CA 0.652 45.738 45.100 -0.023 0.000 0.655 292 G HN 0.443 nan 8.290 nan 0.000 0.533 293 E N -0.614 119.661 120.200 0.125 0.000 2.256 293 E HA 0.609 4.959 4.350 0.000 0.000 0.267 293 E C -0.191 176.473 176.600 0.107 0.000 0.892 293 E CA -0.805 55.641 56.400 0.077 0.000 0.775 293 E CB 1.436 31.108 29.700 -0.046 0.000 1.207 293 E HN 0.462 nan 8.360 nan 0.000 0.420 294 Y N -0.905 119.431 120.300 0.060 0.000 2.496 294 Y HA 0.722 5.272 4.550 0.000 0.000 0.331 294 Y C -0.276 175.573 175.900 -0.085 0.000 1.140 294 Y CA -1.202 56.860 58.100 -0.063 0.000 1.166 294 Y CB 1.360 39.701 38.460 -0.199 0.000 1.249 294 Y HN 0.265 nan 8.280 nan 0.000 0.479 295 K N 2.995 123.477 120.400 0.136 0.000 2.565 295 K HA 0.452 4.772 4.320 0.000 0.000 0.249 295 K C -1.502 175.059 176.600 -0.066 0.000 0.958 295 K CA -0.542 55.754 56.287 0.015 0.000 0.806 295 K CB 1.363 33.837 32.500 -0.043 0.000 1.194 295 K HN 0.892 nan 8.250 nan 0.000 0.434 296 I N 3.793 124.304 120.570 -0.099 0.000 2.683 296 I HA -0.023 4.147 4.170 0.000 0.000 0.286 296 I C 0.311 176.285 176.117 -0.237 0.000 1.175 296 I CA -0.373 60.807 61.300 -0.199 0.000 1.429 296 I CB 0.956 38.798 38.000 -0.263 0.000 1.371 296 I HN 0.265 nan 8.210 nan 0.000 0.569 297 V N 7.399 127.091 119.914 -0.371 0.000 2.470 297 V HA 0.042 4.163 4.120 0.000 0.000 0.276 297 V C 0.423 176.375 176.094 -0.236 0.000 1.040 297 V CA -0.319 61.675 62.300 -0.509 0.000 1.008 297 V CB 0.618 31.771 31.823 -1.117 0.000 0.990 297 V HN 0.626 nan 8.190 nan 0.000 0.477 298 Q N 2.654 122.352 119.800 -0.170 0.000 2.215 298 Q HA 0.553 4.894 4.340 0.000 0.000 0.256 298 Q C 1.163 177.158 176.000 -0.008 0.000 0.972 298 Q CA 0.216 55.973 55.803 -0.077 0.000 0.889 298 Q CB 1.588 30.249 28.738 -0.129 0.000 1.281 298 Q HN 1.026 nan 8.270 nan 0.000 0.456 299 G N 0.292 109.117 108.800 0.042 0.000 2.176 299 G HA2 -0.240 3.720 3.960 0.000 0.000 0.253 299 G HA3 -0.240 3.720 3.960 0.000 0.000 0.253 299 G C 0.006 175.023 174.900 0.196 0.000 0.979 299 G CA 0.025 45.184 45.100 0.099 0.000 0.641 299 G HN 0.384 nan 8.290 nan 0.000 0.530 300 L N 1.374 122.765 121.223 0.279 0.000 2.461 300 L HA 0.474 4.814 4.340 0.000 0.000 0.272 300 L C 1.298 178.412 176.870 0.407 0.000 1.197 300 L CA 0.246 55.214 54.840 0.213 0.000 0.836 300 L CB 1.202 43.287 42.059 0.044 0.000 1.105 300 L HN 0.264 nan 8.230 nan 0.000 0.477 301 S N 3.492 119.478 115.700 0.477 0.000 2.545 301 S HA 0.434 4.904 4.470 0.000 0.000 0.275 301 S C -0.303 174.533 174.600 0.394 0.000 1.299 301 S CA -0.734 57.707 58.200 0.401 0.000 1.048 301 S CB 0.384 63.810 63.200 0.377 0.000 0.938 301 S HN 0.367 nan 8.310 nan 0.000 0.496 302 I N 5.205 125.941 120.570 0.277 0.000 2.390 302 I HA 0.296 4.466 4.170 0.000 0.000 0.283 302 I C -0.046 176.165 176.117 0.158 0.000 1.016 302 I CA -0.848 60.572 61.300 0.199 0.000 1.151 302 I CB 0.651 38.706 38.000 0.091 0.000 1.293 302 I HN 0.739 nan 8.210 nan 0.000 0.458 303 D N 4.894 125.406 120.400 0.186 0.000 2.433 303 D HA 0.347 4.987 4.640 0.000 0.000 0.255 303 D C 1.235 177.598 176.300 0.106 0.000 1.226 303 D CA -0.470 53.622 54.000 0.153 0.000 1.015 303 D CB 0.900 41.812 40.800 0.187 0.000 1.091 303 D HN 0.397 nan 8.370 nan 0.000 0.527 304 A N -0.305 122.575 122.820 0.100 0.000 1.883 304 A HA -0.170 4.150 4.320 0.000 0.000 0.217 304 A C 1.947 179.566 177.584 0.058 0.000 1.186 304 A CA 1.529 53.605 52.037 0.066 0.000 0.624 304 A CB -1.199 17.845 19.000 0.073 0.000 0.822 304 A HN 0.582 nan 8.150 nan 0.000 0.444 305 F N 1.396 121.331 119.950 -0.025 0.000 2.102 305 F HA -0.154 4.373 4.527 0.000 0.000 0.298 305 F C 2.603 178.293 175.800 -0.183 0.000 1.105 305 F CA 1.820 59.775 58.000 -0.075 0.000 1.239 305 F CB -0.552 38.436 39.000 -0.020 0.000 0.991 305 F HN 0.203 nan 8.300 nan 0.000 0.474 306 S N -0.196 115.424 115.700 -0.134 0.000 2.370 306 S HA -0.284 4.187 4.470 0.000 0.000 0.226 306 S C 1.858 176.216 174.600 -0.404 0.000 1.033 306 S CA 1.426 59.445 58.200 -0.301 0.000 1.011 306 S CB -0.512 62.772 63.200 0.139 0.000 0.852 306 S HN 0.445 nan 8.310 nan 0.000 0.457 307 Q N 1.272 120.932 119.800 -0.233 0.000 2.124 307 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 307 Q C 1.872 177.717 176.000 -0.259 0.000 0.977 307 Q CA 1.413 57.089 55.803 -0.213 0.000 0.850 307 Q CB -0.263 28.409 28.738 -0.110 0.000 0.901 307 Q HN 0.334 nan 8.270 nan 0.000 0.429 308 E N -0.338 119.683 120.200 -0.298 0.000 2.106 308 E HA -0.111 4.239 4.350 0.000 0.000 0.192 308 E C 1.945 178.311 176.600 -0.391 0.000 0.984 308 E CA 0.658 56.883 56.400 -0.291 0.000 0.806 308 E CB -0.044 29.503 29.700 -0.254 0.000 0.750 308 E HN 0.267 nan 8.360 nan 0.000 0.458 309 R N 0.465 120.578 120.500 -0.645 0.000 2.075 309 R HA 0.038 4.378 4.340 0.000 0.000 0.232 309 R C 2.539 178.609 176.300 -0.383 0.000 1.126 309 R CA 0.516 56.208 56.100 -0.680 0.000 0.963 309 R CB -0.763 28.730 30.300 -1.347 0.000 0.858 309 R HN 0.260 nan 8.270 nan 0.000 0.435 310 I N 1.155 121.511 120.570 -0.357 0.000 2.208 310 I HA -0.307 3.863 4.170 0.000 0.000 0.245 310 I C 1.738 177.809 176.117 -0.076 0.000 1.097 310 I CA 1.391 62.599 61.300 -0.153 0.000 1.363 310 I CB -0.377 37.461 38.000 -0.270 0.000 1.051 310 I HN 0.292 nan 8.210 nan 0.000 0.413 311 N N -0.004 118.611 118.700 -0.141 0.000 2.120 311 N HA -0.156 4.585 4.740 0.000 0.000 0.188 311 N C 1.867 177.332 175.510 -0.075 0.000 1.024 311 N CA 1.045 54.035 53.050 -0.101 0.000 0.852 311 N CB 0.044 38.463 38.487 -0.114 0.000 1.003 311 N HN 0.084 nan 8.380 nan 0.000 0.424 312 V N 0.259 120.110 119.914 -0.105 0.000 2.295 312 V HA -0.227 3.894 4.120 0.000 0.000 0.246 312 V C 2.399 178.464 176.094 -0.049 0.000 1.049 312 V CA 1.850 64.098 62.300 -0.087 0.000 1.024 312 V CB -0.681 31.069 31.823 -0.122 0.000 0.648 312 V HN 0.402 nan 8.190 nan 0.000 0.447 313 T N -0.492 114.044 114.554 -0.030 0.000 2.857 313 T HA -0.112 4.238 4.350 0.000 0.000 0.266 313 T C 1.826 176.578 174.700 0.086 0.000 1.048 313 T CA 1.419 63.520 62.100 0.002 0.000 1.139 313 T CB -0.194 68.655 68.868 -0.033 0.000 0.874 313 T HN 0.262 nan 8.240 nan 0.000 0.455 314 L N 2.309 123.626 121.223 0.156 0.000 2.093 314 L HA 0.040 4.381 4.340 0.000 0.000 0.208 314 L C 2.187 179.080 176.870 0.039 0.000 1.085 314 L CA 1.834 56.768 54.840 0.156 0.000 0.755 314 L CB -1.076 41.009 42.059 0.043 0.000 0.904 314 L HN 0.328 nan 8.230 nan 0.000 0.435 315 N N -0.319 118.382 118.700 0.001 0.000 2.120 315 N HA -0.277 4.463 4.740 0.000 0.000 0.188 315 N C 1.896 177.394 175.510 -0.020 0.000 1.024 315 N CA 1.571 54.609 53.050 -0.021 0.000 0.852 315 N CB -0.020 38.447 38.487 -0.034 0.000 1.003 315 N HN 0.630 nan 8.380 nan 0.000 0.424 316 E N 0.560 120.750 120.200 -0.017 0.000 2.077 316 E HA -0.131 4.219 4.350 0.000 0.000 0.193 316 E C 2.307 178.894 176.600 -0.022 0.000 0.989 316 E CA 0.665 57.050 56.400 -0.024 0.000 0.800 316 E CB -0.005 29.676 29.700 -0.032 0.000 0.746 316 E HN 0.385 nan 8.360 nan 0.000 0.452 317 L N 0.571 121.791 121.223 -0.006 0.000 2.083 317 L HA -0.188 4.153 4.340 0.000 0.000 0.209 317 L C 2.511 179.348 176.870 -0.055 0.000 1.083 317 L CA 0.780 55.610 54.840 -0.016 0.000 0.752 317 L CB -0.262 41.822 42.059 0.041 0.000 0.899 317 L HN 0.259 nan 8.230 nan 0.000 0.433 318 L N -0.770 120.425 121.223 -0.046 0.000 2.156 318 L HA -0.160 4.180 4.340 0.000 0.000 0.208 318 L C 2.453 179.293 176.870 -0.050 0.000 1.095 318 L CA 1.054 55.856 54.840 -0.063 0.000 0.770 318 L CB -0.428 41.601 42.059 -0.050 0.000 0.914 318 L HN 0.303 nan 8.230 nan 0.000 0.439 319 E N 0.128 120.307 120.200 -0.036 0.000 2.106 319 E HA -0.211 4.139 4.350 0.000 0.000 0.192 319 E C 2.010 178.598 176.600 -0.020 0.000 0.984 319 E CA 0.995 57.380 56.400 -0.026 0.000 0.806 319 E CB 0.024 29.710 29.700 -0.024 0.000 0.750 319 E HN 0.518 nan 8.360 nan 0.000 0.458 320 E N 0.888 121.072 120.200 -0.026 0.000 2.047 320 E HA -0.227 4.123 4.350 0.000 0.000 0.191 320 E C 2.188 178.783 176.600 -0.008 0.000 0.987 320 E CA 0.868 57.259 56.400 -0.014 0.000 0.799 320 E CB -0.019 29.667 29.700 -0.024 0.000 0.752 320 E HN 0.197 nan 8.360 nan 0.000 0.449 321 Q N 0.960 120.724 119.800 -0.059 0.000 2.061 321 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 321 Q C 2.207 178.215 176.000 0.015 0.000 0.984 321 Q CA 1.519 57.274 55.803 -0.080 0.000 0.846 321 Q CB -0.104 28.486 28.738 -0.247 0.000 0.902 321 Q HN 0.170 nan 8.270 nan 0.000 0.421 322 N N -0.222 118.479 118.700 0.001 0.000 2.149 322 N HA -0.145 4.595 4.740 0.000 0.000 0.188 322 N C 1.662 177.207 175.510 0.059 0.000 1.019 322 N CA 1.609 54.674 53.050 0.024 0.000 0.857 322 N CB -0.371 38.115 38.487 -0.002 0.000 0.997 322 N HN 0.356 nan 8.380 nan 0.000 0.426 323 G N 0.099 108.935 108.800 0.059 0.000 2.598 323 G HA2 -0.038 3.922 3.960 0.000 0.000 0.215 323 G HA3 -0.038 3.922 3.960 0.000 0.000 0.215 323 G C 1.417 176.457 174.900 0.232 0.000 1.131 323 G CA 1.027 46.185 45.100 0.097 0.000 0.785 323 G HN 0.384 nan 8.290 nan 0.000 0.539 324 V N -3.527 116.514 119.914 0.212 0.000 3.556 324 V HA 0.278 4.398 4.120 0.000 0.000 0.287 324 V C 2.010 178.201 176.094 0.161 0.000 1.422 324 V CA 0.494 62.900 62.300 0.176 0.000 1.038 324 V CB 0.538 32.429 31.823 0.112 0.000 0.850 324 V HN 0.099 nan 8.190 nan 0.000 0.437 325 Q N 2.662 122.608 119.800 0.243 0.000 2.173 325 Q HA -0.252 4.089 4.340 0.000 0.000 0.208 325 Q C 2.059 178.163 176.000 0.173 0.000 0.989 325 Q CA 2.920 58.838 55.803 0.192 0.000 0.872 325 Q CB -0.785 28.049 28.738 0.161 0.000 0.909 325 Q HN 1.043 nan 8.270 nan 0.000 0.420 326 H N -2.722 116.372 119.070 0.039 0.000 2.491 326 H HA -0.013 4.543 4.556 0.000 0.000 0.290 326 H C 0.923 176.267 175.328 0.028 0.000 1.050 326 H CA 0.625 56.691 56.048 0.029 0.000 1.309 326 H CB 0.053 29.829 29.762 0.024 0.000 1.392 326 H HN 0.119 nan 8.280 nan 0.000 0.554 327 L N 0.706 121.703 121.223 -0.378 0.000 2.591 327 L HA 0.145 4.486 4.340 0.000 0.000 0.228 327 L C 1.190 177.998 176.870 -0.104 0.000 1.133 327 L CA 0.666 55.348 54.840 -0.263 0.000 0.880 327 L CB -0.377 41.503 42.059 -0.298 0.000 1.033 327 L HN 0.445 nan 8.230 nan 0.000 0.450 328 L N -0.716 120.472 121.223 -0.057 0.000 2.741 328 L HA 0.251 4.592 4.340 0.000 0.000 0.237 328 L C 1.480 178.339 176.870 -0.019 0.000 1.178 328 L CA -0.386 54.432 54.840 -0.036 0.000 0.973 328 L CB -0.193 41.852 42.059 -0.023 0.000 1.255 328 L HN 0.198 nan 8.230 nan 0.000 0.498 329 G N 0.000 108.795 108.800 -0.008 0.000 5.446 329 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 329 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 329 G CA 0.000 45.102 45.100 0.004 0.000 0.502 329 G HN 0.000 nan 8.290 nan 0.000 0.925