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 3eqi_1_A DATA FIRST_RESID 39 DATA SEQUENCE ELELDEQQRK RLEAFLTQKQ KVGELKDDDF EKISELGAGN GGVVFKVSHK DATA SEQUENCE PSGLVMARKL IHLEIKPAIR NQIIRELQVL HECNSPYIVG FYGAFYSDGE DATA SEQUENCE ISICMEHMDG GSLDQVLKKA GRIPEQILGK VSIAVIKGLT YLREKHKIMH DATA SEQUENCE RDVKPSNILV NSRGEIKLCD FGVSGQLIDS MANSFVGTRS YMSPERLQGT DATA SEQUENCE HYSVQSDIWS MGLSLVEMAV GRYPIPPPDA KELELMFGCX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXPM AIFELLDYIV NEPPPKLPSG VFSLEFQDFV DATA SEQUENCE NKCLIKNPAE RADLKQLMVH AFIKRSDAEE VDFAGWLCST IGLN 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.629 176.600 0.048 0.000 1.382 39 E CA 0.000 56.411 56.400 0.019 0.000 0.976 39 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 40 L N 1.179 122.446 121.223 0.073 0.000 2.766 40 L HA 0.352 4.692 4.340 -0.001 0.000 0.242 40 L C 0.665 177.604 176.870 0.115 0.000 1.136 40 L CA -0.188 54.727 54.840 0.126 0.000 0.933 40 L CB 0.428 42.571 42.059 0.140 0.000 1.241 40 L HN 0.001 nan 8.230 nan 0.000 0.522 41 E N 0.941 121.190 120.200 0.080 0.000 2.436 41 E HA 0.144 4.494 4.350 -0.001 0.000 0.262 41 E C -0.869 175.773 176.600 0.070 0.000 1.063 41 E CA 0.020 56.458 56.400 0.063 0.000 0.944 41 E CB 0.956 30.682 29.700 0.044 0.000 0.950 41 E HN -0.002 nan 8.360 nan 0.000 0.444 42 L N 3.074 124.327 121.223 0.050 0.000 2.322 42 L HA 0.207 4.547 4.340 -0.001 0.000 0.281 42 L C -0.082 176.801 176.870 0.022 0.000 1.014 42 L CA -0.236 54.624 54.840 0.032 0.000 0.815 42 L CB 1.593 43.662 42.059 0.018 0.000 1.247 42 L HN 0.486 nan 8.230 nan 0.000 0.421 43 D N 0.905 121.314 120.400 0.015 0.000 2.352 43 D HA -0.030 4.610 4.640 -0.001 0.000 0.238 43 D C 1.003 177.306 176.300 0.006 0.000 1.286 43 D CA 0.302 54.309 54.000 0.011 0.000 0.923 43 D CB 0.768 41.572 40.800 0.006 0.000 1.146 43 D HN 0.610 nan 8.370 nan 0.000 0.471 44 E N -0.506 119.698 120.200 0.007 0.000 2.076 44 E HA -0.173 4.177 4.350 -0.001 0.000 0.190 44 E C 1.586 178.189 176.600 0.005 0.000 0.979 44 E CA 0.459 56.864 56.400 0.008 0.000 0.807 44 E CB 0.135 29.840 29.700 0.010 0.000 0.761 44 E HN 0.453 nan 8.360 nan 0.000 0.454 45 Q N 0.287 120.089 119.800 0.003 0.000 2.167 45 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 45 Q C 1.991 177.984 176.000 -0.011 0.000 0.970 45 Q CA 1.242 57.046 55.803 0.001 0.000 0.855 45 Q CB 0.138 28.878 28.738 0.002 0.000 0.911 45 Q HN 0.331 nan 8.270 nan 0.000 0.438 46 Q N -0.103 119.682 119.800 -0.025 0.000 2.016 46 Q HA -0.120 4.220 4.340 -0.001 0.000 0.200 46 Q C 2.268 178.244 176.000 -0.040 0.000 0.978 46 Q CA 0.938 56.707 55.803 -0.057 0.000 0.833 46 Q CB -0.130 28.558 28.738 -0.083 0.000 0.895 46 Q HN 0.253 nan 8.270 nan 0.000 0.427 47 R N 1.319 121.808 120.500 -0.017 0.000 2.103 47 R HA -0.191 4.149 4.340 -0.001 0.000 0.242 47 R C 2.272 178.579 176.300 0.013 0.000 1.142 47 R CA 1.600 57.701 56.100 0.000 0.000 0.960 47 R CB -0.159 30.147 30.300 0.011 0.000 0.858 47 R HN 0.136 nan 8.270 nan 0.000 0.439 48 K N 0.551 120.959 120.400 0.013 0.000 2.097 48 K HA -0.162 4.158 4.320 -0.001 0.000 0.205 48 K C 1.909 178.529 176.600 0.034 0.000 1.050 48 K CA 1.312 57.613 56.287 0.024 0.000 0.938 48 K CB -0.111 32.401 32.500 0.021 0.000 0.718 48 K HN 0.136 nan 8.250 nan 0.000 0.442 49 R N 0.207 120.719 120.500 0.021 0.000 2.090 49 R HA -0.014 4.326 4.340 -0.001 0.000 0.228 49 R C 2.330 178.665 176.300 0.059 0.000 1.110 49 R CA 0.657 56.775 56.100 0.031 0.000 0.973 49 R CB -0.187 30.109 30.300 -0.007 0.000 0.869 49 R HN 0.145 nan 8.270 nan 0.000 0.440 50 L N 1.413 122.656 121.223 0.032 0.000 2.093 50 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 50 L C 2.022 178.971 176.870 0.133 0.000 1.085 50 L CA 1.745 56.625 54.840 0.067 0.000 0.755 50 L CB -0.811 41.256 42.059 0.014 0.000 0.904 50 L HN 0.194 nan 8.230 nan 0.000 0.435 51 E N -0.729 119.524 120.200 0.089 0.000 2.031 51 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 51 E C 2.146 178.802 176.600 0.094 0.000 0.994 51 E CA 1.328 57.778 56.400 0.083 0.000 0.800 51 E CB 0.039 29.772 29.700 0.056 0.000 0.752 51 E HN 0.502 nan 8.360 nan 0.000 0.447 52 A N 0.731 123.610 122.820 0.099 0.000 1.883 52 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 52 A C 2.027 179.690 177.584 0.132 0.000 1.186 52 A CA 1.567 53.664 52.037 0.100 0.000 0.624 52 A CB -1.011 18.048 19.000 0.098 0.000 0.822 52 A HN 0.504 nan 8.150 nan 0.000 0.444 53 F N 0.599 120.574 119.950 0.041 0.000 2.091 53 F HA -0.202 4.325 4.527 -0.001 0.000 0.299 53 F C 1.889 177.730 175.800 0.069 0.000 1.103 53 F CA 2.058 60.090 58.000 0.053 0.000 1.228 53 F CB -0.392 38.616 39.000 0.012 0.000 0.984 53 F HN 0.151 nan 8.300 nan 0.000 0.477 54 L N -0.672 120.575 121.223 0.041 0.000 2.093 54 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 54 L C 2.357 179.191 176.870 -0.059 0.000 1.085 54 L CA 1.730 56.547 54.840 -0.040 0.000 0.755 54 L CB -1.281 40.831 42.059 0.087 0.000 0.904 54 L HN 0.093 nan 8.230 nan 0.000 0.435 55 T N -0.764 113.782 114.554 -0.013 0.000 2.720 55 T HA -0.241 4.108 4.350 -0.001 0.000 0.268 55 T C 1.923 176.602 174.700 -0.034 0.000 1.037 55 T CA 1.474 63.569 62.100 -0.009 0.000 1.144 55 T CB -0.174 68.703 68.868 0.015 0.000 0.864 55 T HN 0.418 nan 8.240 nan 0.000 0.444 56 Q N 0.516 120.282 119.800 -0.057 0.000 2.049 56 Q HA -0.023 4.317 4.340 -0.001 0.000 0.198 56 Q C 2.434 178.381 176.000 -0.088 0.000 0.971 56 Q CA 1.055 56.823 55.803 -0.059 0.000 0.833 56 Q CB -0.167 28.551 28.738 -0.032 0.000 0.896 56 Q HN 0.402 nan 8.270 nan 0.000 0.434 57 K N 0.853 121.151 120.400 -0.170 0.000 2.074 57 K HA -0.280 4.040 4.320 -0.001 0.000 0.209 57 K C 2.091 178.659 176.600 -0.052 0.000 1.048 57 K CA 1.510 57.734 56.287 -0.105 0.000 0.926 57 K CB 0.069 32.424 32.500 -0.242 0.000 0.713 57 K HN 0.026 nan 8.250 nan 0.000 0.444 58 Q N 0.880 120.649 119.800 -0.052 0.000 2.181 58 Q HA -0.135 4.204 4.340 -0.001 0.000 0.205 58 Q C 1.252 177.234 176.000 -0.030 0.000 0.980 58 Q CA 1.803 57.589 55.803 -0.029 0.000 0.862 58 Q CB 0.131 28.858 28.738 -0.019 0.000 0.905 58 Q HN 0.307 nan 8.270 nan 0.000 0.429 59 K N -1.281 119.097 120.400 -0.036 0.000 2.418 59 K HA 0.040 4.360 4.320 -0.001 0.000 0.195 59 K C 1.710 178.286 176.600 -0.040 0.000 1.035 59 K CA 0.404 56.672 56.287 -0.032 0.000 1.003 59 K CB 0.330 32.813 32.500 -0.028 0.000 0.793 59 K HN -0.004 nan 8.250 nan 0.000 0.494 60 V N 1.146 121.021 119.914 -0.066 0.000 2.270 60 V HA -0.110 4.010 4.120 -0.001 0.000 0.245 60 V C 1.261 177.313 176.094 -0.070 0.000 1.043 60 V CA 1.855 64.088 62.300 -0.112 0.000 1.014 60 V CB -0.897 30.786 31.823 -0.233 0.000 0.645 60 V HN 0.676 nan 8.190 nan 0.000 0.447 61 G N -0.338 108.431 108.800 -0.052 0.000 2.725 61 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.220 61 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.220 61 G C -0.240 174.641 174.900 -0.032 0.000 1.357 61 G CA 0.052 45.133 45.100 -0.031 0.000 0.866 61 G HN 0.585 nan 8.290 nan 0.000 0.548 62 E N -0.430 119.759 120.200 -0.018 0.000 2.415 62 E HA 0.289 4.638 4.350 -0.001 0.000 0.263 62 E C 0.574 177.147 176.600 -0.043 0.000 0.995 62 E CA -0.289 56.104 56.400 -0.011 0.000 0.915 62 E CB 0.108 29.802 29.700 -0.009 0.000 0.951 62 E HN 0.466 nan 8.360 nan 0.000 0.449 63 L N 5.139 126.338 121.223 -0.040 0.000 2.349 63 L HA 0.314 4.653 4.340 -0.001 0.000 0.275 63 L C 0.273 176.857 176.870 -0.475 0.000 1.115 63 L CA 0.021 54.793 54.840 -0.112 0.000 0.820 63 L CB 0.660 42.814 42.059 0.158 0.000 1.135 63 L HN 0.477 nan 8.230 nan 0.000 0.445 64 K N 1.425 121.553 120.400 -0.452 0.000 2.464 64 K HA 0.156 4.476 4.320 -0.001 0.000 0.253 64 K C -0.037 176.371 176.600 -0.321 0.000 0.933 64 K CA -0.788 55.189 56.287 -0.517 0.000 0.801 64 K CB 2.451 34.809 32.500 -0.236 0.000 1.271 64 K HN 0.448 nan 8.250 nan 0.000 0.430 65 D N 1.412 121.679 120.400 -0.223 0.000 2.133 65 D HA -0.228 4.411 4.640 -0.001 0.000 0.192 65 D C 0.775 177.175 176.300 0.166 0.000 1.001 65 D CA 1.913 56.017 54.000 0.173 0.000 0.844 65 D CB 0.284 41.192 40.800 0.180 0.000 0.944 65 D HN 0.502 nan 8.370 nan 0.000 0.447 66 D N -0.278 120.136 120.400 0.023 0.000 2.350 66 D HA -0.078 4.561 4.640 -0.001 0.000 0.216 66 D C 0.847 177.097 176.300 -0.084 0.000 0.968 66 D CA 0.565 54.555 54.000 -0.017 0.000 0.894 66 D CB -0.198 40.574 40.800 -0.046 0.000 0.909 66 D HN 0.352 nan 8.370 nan 0.000 0.520 67 D N -0.821 119.475 120.400 -0.174 0.000 2.340 67 D HA 0.011 4.650 4.640 -0.001 0.000 0.220 67 D C -0.091 175.879 176.300 -0.551 0.000 1.039 67 D CA 0.120 53.864 54.000 -0.428 0.000 0.866 67 D CB 0.113 40.551 40.800 -0.604 0.000 0.913 67 D HN 0.156 nan 8.370 nan 0.000 0.523 68 F N 0.838 120.758 119.950 -0.049 0.000 2.450 68 F HA 0.346 4.873 4.527 -0.001 0.000 0.332 68 F C 0.713 176.488 175.800 -0.041 0.000 1.093 68 F CA -0.820 57.174 58.000 -0.009 0.000 1.003 68 F CB 1.693 40.731 39.000 0.064 0.000 1.151 68 F HN -0.381 nan 8.300 nan 0.000 0.474 69 E N 2.555 122.845 120.200 0.150 0.000 2.199 69 E HA 0.193 4.543 4.350 -0.001 0.000 0.265 69 E C -0.976 175.660 176.600 0.060 0.000 0.882 69 E CA -0.954 55.479 56.400 0.056 0.000 0.759 69 E CB 1.526 31.231 29.700 0.009 0.000 1.148 69 E HN 0.510 nan 8.360 nan 0.000 0.412 70 K N 4.474 124.877 120.400 0.005 0.000 2.368 70 K HA 0.138 4.458 4.320 -0.001 0.000 0.282 70 K C 0.390 177.013 176.600 0.037 0.000 1.035 70 K CA 0.113 56.396 56.287 -0.006 0.000 0.973 70 K CB 0.564 32.994 32.500 -0.115 0.000 0.957 70 K HN 0.579 nan 8.250 nan 0.000 0.474 71 I N 1.550 122.163 120.570 0.072 0.000 3.300 71 I HA -0.022 4.148 4.170 -0.001 0.000 0.279 71 I C 0.129 176.293 176.117 0.079 0.000 1.172 71 I CA 0.100 61.432 61.300 0.054 0.000 1.431 71 I CB 0.577 38.592 38.000 0.023 0.000 1.240 71 I HN 0.788 nan 8.210 nan 0.000 0.453 72 S N -0.510 115.271 115.700 0.136 0.000 2.645 72 S HA 0.274 4.743 4.470 -0.001 0.000 0.268 72 S C -1.238 173.473 174.600 0.184 0.000 1.110 72 S CA -1.045 57.242 58.200 0.145 0.000 0.823 72 S CB 1.358 64.600 63.200 0.069 0.000 1.091 72 S HN 0.070 nan 8.310 nan 0.000 0.466 73 E N 0.486 120.727 120.200 0.069 0.000 2.259 73 E HA 0.390 4.740 4.350 -0.001 0.000 0.281 73 E C 0.158 176.685 176.600 -0.121 0.000 1.027 73 E CA -0.448 55.839 56.400 -0.188 0.000 0.838 73 E CB 1.161 30.703 29.700 -0.265 0.000 1.066 73 E HN 0.520 nan 8.360 nan 0.000 0.401 74 L N 1.672 122.806 121.223 -0.148 0.000 2.253 74 L HA 0.252 4.591 4.340 -0.001 0.000 0.205 74 L C 1.033 177.866 176.870 -0.062 0.000 1.078 74 L CA 0.348 55.162 54.840 -0.043 0.000 0.805 74 L CB 0.255 42.328 42.059 0.023 0.000 0.963 74 L HN 0.643 nan 8.230 nan 0.000 0.459 75 G N -1.342 107.382 108.800 -0.126 0.000 2.338 75 G HA2 0.562 4.522 3.960 -0.001 0.000 0.295 75 G HA3 0.562 4.522 3.960 -0.001 0.000 0.295 75 G C -1.908 172.917 174.900 -0.125 0.000 1.461 75 G CA -0.001 45.043 45.100 -0.094 0.000 0.817 75 G HN 0.098 nan 8.290 nan 0.000 0.556 76 A N -1.458 121.313 122.820 -0.081 0.000 2.548 76 A HA 1.138 5.457 4.320 -0.001 0.000 0.262 76 A C 0.330 177.900 177.584 -0.025 0.000 1.271 76 A CA 0.018 52.014 52.037 -0.069 0.000 0.839 76 A CB 1.591 20.549 19.000 -0.070 0.000 1.381 76 A HN 2.627 nan 8.150 nan 0.000 0.468 77 G N -1.377 107.417 108.800 -0.010 0.000 2.338 77 G HA2 0.358 4.318 3.960 -0.001 0.000 0.295 77 G HA3 0.358 4.318 3.960 -0.001 0.000 0.295 77 G C -0.937 173.973 174.900 0.017 0.000 1.461 77 G CA -0.479 44.630 45.100 0.015 0.000 0.817 77 G HN 0.641 nan 8.290 nan 0.000 0.556 78 N N -0.500 118.214 118.700 0.023 0.000 2.389 78 N HA 0.314 5.054 4.740 -0.001 0.000 0.237 78 N C 1.380 176.912 175.510 0.036 0.000 1.148 78 N CA 0.554 53.594 53.050 -0.018 0.000 0.854 78 N CB 0.253 38.719 38.487 -0.035 0.000 1.115 78 N HN 0.615 nan 8.380 nan 0.000 0.492 79 G N -1.288 107.623 108.800 0.184 0.000 2.659 79 G HA2 0.437 4.397 3.960 -0.001 0.000 0.197 79 G HA3 0.437 4.397 3.960 -0.001 0.000 0.197 79 G C 0.328 175.502 174.900 0.457 0.000 1.099 79 G CA 0.169 45.597 45.100 0.547 0.000 0.759 79 G HN 0.332 nan 8.290 nan 0.000 0.715 80 G N -1.077 107.850 108.800 0.210 0.000 2.338 80 G HA2 0.473 4.433 3.960 -0.001 0.000 0.295 80 G HA3 0.473 4.433 3.960 -0.001 0.000 0.295 80 G C -1.821 173.120 174.900 0.069 0.000 1.461 80 G CA -0.182 45.015 45.100 0.161 0.000 0.817 80 G HN 0.561 nan 8.290 nan 0.000 0.556 81 V N -0.645 119.303 119.914 0.058 0.000 2.850 81 V HA 0.782 4.901 4.120 -0.001 0.000 0.315 81 V C -0.022 176.026 176.094 -0.077 0.000 1.064 81 V CA -0.785 61.481 62.300 -0.056 0.000 0.979 81 V CB 1.779 33.550 31.823 -0.086 0.000 1.039 81 V HN 0.738 nan 8.190 nan 0.000 0.452 82 V N 2.770 122.540 119.914 -0.239 0.000 2.531 82 V HA 0.553 4.673 4.120 -0.001 0.000 0.301 82 V C -0.955 174.951 176.094 -0.313 0.000 1.034 82 V CA -0.394 61.822 62.300 -0.140 0.000 0.865 82 V CB 1.335 33.129 31.823 -0.049 0.000 0.995 82 V HN 0.644 nan 8.190 nan 0.000 0.424 83 F N 2.330 122.284 119.950 0.006 0.000 2.522 83 F HA 0.550 5.076 4.527 -0.001 0.000 0.324 83 F C 0.317 176.122 175.800 0.009 0.000 1.077 83 F CA -0.835 57.169 58.000 0.007 0.000 0.944 83 F CB 1.876 40.873 39.000 -0.005 0.000 1.175 83 F HN 0.298 nan 8.300 nan 0.000 0.468 84 K N 3.035 123.540 120.400 0.175 0.000 2.276 84 K HA 0.604 4.923 4.320 -0.001 0.000 0.285 84 K C -1.050 175.598 176.600 0.081 0.000 1.062 84 K CA -0.352 55.958 56.287 0.039 0.000 0.918 84 K CB 0.730 33.172 32.500 -0.097 0.000 1.055 84 K HN 0.615 nan 8.250 nan 0.000 0.477 85 V N -0.216 119.749 119.914 0.085 0.000 3.141 85 V HA 0.633 4.752 4.120 -0.001 0.000 0.312 85 V C -0.912 175.270 176.094 0.147 0.000 1.157 85 V CA -0.952 61.430 62.300 0.136 0.000 1.041 85 V CB 1.727 33.669 31.823 0.198 0.000 1.071 85 V HN 0.685 nan 8.190 nan 0.000 0.441 86 S N 0.163 115.960 115.700 0.161 0.000 2.478 86 S HA 0.399 4.868 4.470 -0.001 0.000 0.312 86 S C -0.557 174.102 174.600 0.098 0.000 1.094 86 S CA -0.537 57.725 58.200 0.102 0.000 1.081 86 S CB 0.438 63.654 63.200 0.027 0.000 1.007 86 S HN 1.173 nan 8.310 nan 0.000 0.475 87 H N 4.848 123.872 119.070 -0.077 0.000 2.969 87 H HA 0.233 4.789 4.556 -0.001 0.000 0.269 87 H C 0.900 176.062 175.328 -0.277 0.000 1.223 87 H CA -0.049 55.778 56.048 -0.369 0.000 1.400 87 H CB 0.392 29.918 29.762 -0.394 0.000 1.500 87 H HN 0.721 nan 8.280 nan 0.000 0.486 88 K N 4.125 124.222 120.400 -0.505 0.000 2.071 88 K HA -0.199 4.121 4.320 -0.001 0.000 0.217 88 K C -0.823 175.557 176.600 -0.367 0.000 1.054 88 K CA 2.363 58.431 56.287 -0.365 0.000 0.937 88 K CB -0.811 31.504 32.500 -0.309 0.000 0.719 88 K HN 0.507 nan 8.250 nan 0.000 0.454 89 P HA -0.181 nan 4.420 nan 0.000 0.213 89 P C 1.406 178.600 177.300 -0.176 0.000 1.170 89 P CA 1.921 64.816 63.100 -0.342 0.000 0.898 89 P CB -0.058 31.405 31.700 -0.395 0.000 0.787 90 S N -1.917 113.737 115.700 -0.076 0.000 2.461 90 S HA 0.128 4.598 4.470 -0.001 0.000 0.228 90 S C 1.826 176.419 174.600 -0.012 0.000 1.005 90 S CA 0.913 59.133 58.200 0.034 0.000 0.942 90 S CB -1.316 61.962 63.200 0.132 0.000 0.776 90 S HN 0.342 nan 8.310 nan 0.000 0.514 91 G N 0.799 109.573 108.800 -0.044 0.000 2.179 91 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.260 91 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.260 91 G C -0.025 174.870 174.900 -0.007 0.000 0.977 91 G CA 0.323 45.401 45.100 -0.037 0.000 0.641 91 G HN 0.553 nan 8.290 nan 0.000 0.533 92 L N 0.940 122.163 121.223 -0.000 0.000 2.380 92 L HA 0.434 4.774 4.340 -0.001 0.000 0.273 92 L C 0.924 177.805 176.870 0.017 0.000 1.138 92 L CA -0.588 54.244 54.840 -0.014 0.000 0.832 92 L CB 1.287 43.267 42.059 -0.132 0.000 1.124 92 L HN -0.027 nan 8.230 nan 0.000 0.454 93 V N 5.125 125.071 119.914 0.054 0.000 2.509 93 V HA 0.416 4.536 4.120 -0.001 0.000 0.284 93 V C 0.380 176.554 176.094 0.133 0.000 1.047 93 V CA -0.170 62.175 62.300 0.075 0.000 0.952 93 V CB 1.500 33.353 31.823 0.050 0.000 0.988 93 V HN 0.735 nan 8.190 nan 0.000 0.469 94 M N 3.049 122.739 119.600 0.150 0.000 2.704 94 M HA 0.787 5.266 4.480 -0.001 0.000 0.284 94 M C -0.780 175.642 176.300 0.203 0.000 1.275 94 M CA -0.786 54.658 55.300 0.240 0.000 0.811 94 M CB 2.327 35.058 32.600 0.219 0.000 1.741 94 M HN 0.544 nan 8.290 nan 0.000 0.458 95 A N 1.465 124.431 122.820 0.244 0.000 2.287 95 A HA 0.713 5.033 4.320 -0.001 0.000 0.317 95 A C -0.906 176.752 177.584 0.123 0.000 1.220 95 A CA -0.552 51.601 52.037 0.192 0.000 0.835 95 A CB 0.760 19.900 19.000 0.232 0.000 1.180 95 A HN 0.821 nan 8.150 nan 0.000 0.500 96 R N 2.757 123.306 120.500 0.081 0.000 2.310 96 R HA 0.384 4.724 4.340 -0.001 0.000 0.324 96 R C -0.620 175.709 176.300 0.048 0.000 0.955 96 R CA -0.421 55.672 56.100 -0.012 0.000 0.830 96 R CB 0.805 31.011 30.300 -0.156 0.000 1.154 96 R HN 0.719 nan 8.270 nan 0.000 0.458 97 K N 5.872 126.273 120.400 0.001 0.000 2.211 97 K HA 0.268 4.588 4.320 -0.001 0.000 0.275 97 K C -1.261 175.333 176.600 -0.010 0.000 1.024 97 K CA -0.524 55.775 56.287 0.019 0.000 0.887 97 K CB 0.749 33.252 32.500 0.005 0.000 1.084 97 K HN 0.452 nan 8.250 nan 0.000 0.463 98 L N 6.205 127.462 121.223 0.056 0.000 2.305 98 L HA 0.463 4.803 4.340 -0.001 0.000 0.284 98 L C -0.480 176.443 176.870 0.088 0.000 1.013 98 L CA -0.576 54.287 54.840 0.039 0.000 0.819 98 L CB 1.398 43.514 42.059 0.095 0.000 1.227 98 L HN 0.535 nan 8.230 nan 0.000 0.417 99 I N 2.226 122.832 120.570 0.060 0.000 2.371 99 I HA 0.197 4.366 4.170 -0.001 0.000 0.282 99 I C -0.128 176.096 176.117 0.179 0.000 1.031 99 I CA -0.614 60.769 61.300 0.138 0.000 1.180 99 I CB 0.737 38.751 38.000 0.022 0.000 1.336 99 I HN 0.561 nan 8.210 nan 0.000 0.467 100 H N 7.049 126.247 119.070 0.213 0.000 3.026 100 H HA 0.425 4.981 4.556 -0.001 0.000 0.289 100 H C -1.138 174.368 175.328 0.298 0.000 1.022 100 H CA 0.655 56.821 56.048 0.197 0.000 1.477 100 H CB 0.390 30.245 29.762 0.154 0.000 1.510 100 H HN 0.487 nan 8.280 nan 0.000 0.535 101 L N 5.032 126.199 121.223 -0.094 0.000 2.470 101 L HA 0.265 4.604 4.340 -0.001 0.000 0.268 101 L C -0.788 176.067 176.870 -0.024 0.000 0.964 101 L CA -0.766 54.093 54.840 0.031 0.000 0.839 101 L CB 2.053 44.125 42.059 0.022 0.000 1.276 101 L HN 0.639 nan 8.230 nan 0.000 0.403 102 E N 6.196 126.416 120.200 0.033 0.000 2.042 102 E HA 0.506 4.855 4.350 -0.001 0.000 0.260 102 E C -0.846 175.773 176.600 0.031 0.000 0.975 102 E CA -0.036 56.390 56.400 0.043 0.000 0.799 102 E CB 1.252 31.004 29.700 0.087 0.000 1.131 102 E HN 0.411 nan 8.360 nan 0.000 0.423 103 I N 0.534 121.099 120.570 -0.009 0.000 2.994 103 I HA 0.311 4.481 4.170 -0.001 0.000 0.306 103 I C 0.394 176.451 176.117 -0.100 0.000 1.195 103 I CA -1.393 59.875 61.300 -0.052 0.000 1.001 103 I CB 1.809 39.765 38.000 -0.072 0.000 1.244 103 I HN 0.077 nan 8.210 nan 0.000 0.437 104 K N 1.840 122.192 120.400 -0.080 0.000 2.344 104 K HA 0.144 4.464 4.320 -0.001 0.000 0.260 104 K C -2.149 174.364 176.600 -0.145 0.000 0.988 104 K CA -1.027 55.210 56.287 -0.084 0.000 0.909 104 K CB -0.001 32.467 32.500 -0.053 0.000 0.968 104 K HN 0.235 nan 8.250 nan 0.000 0.505 105 P HA -0.107 nan 4.420 nan 0.000 0.226 105 P C 0.776 178.009 177.300 -0.113 0.000 1.153 105 P CA 1.184 64.198 63.100 -0.143 0.000 0.777 105 P CB 0.076 31.732 31.700 -0.073 0.000 0.794 106 A N -0.288 122.483 122.820 -0.083 0.000 1.854 106 A HA -0.115 4.205 4.320 -0.001 0.000 0.214 106 A C 2.127 179.669 177.584 -0.069 0.000 1.192 106 A CA 1.130 53.132 52.037 -0.059 0.000 0.611 106 A CB -1.407 17.569 19.000 -0.040 0.000 0.832 106 A HN 0.047 nan 8.150 nan 0.000 0.442 107 I N 0.368 120.889 120.570 -0.082 0.000 2.099 107 I HA -0.350 3.820 4.170 -0.001 0.000 0.239 107 I C 2.796 178.852 176.117 -0.101 0.000 1.066 107 I CA 2.086 63.338 61.300 -0.081 0.000 1.324 107 I CB -0.593 37.360 38.000 -0.078 0.000 1.037 107 I HN 0.511 nan 8.210 nan 0.000 0.401 108 R N 1.515 121.914 120.500 -0.169 0.000 2.103 108 R HA -0.215 4.125 4.340 -0.001 0.000 0.242 108 R C 1.852 178.089 176.300 -0.105 0.000 1.142 108 R CA 2.184 58.164 56.100 -0.200 0.000 0.960 108 R CB -0.784 29.214 30.300 -0.503 0.000 0.858 108 R HN 0.343 nan 8.270 nan 0.000 0.439 109 N N 0.554 119.198 118.700 -0.093 0.000 2.289 109 N HA -0.179 4.561 4.740 -0.001 0.000 0.184 109 N C 1.693 177.198 175.510 -0.009 0.000 1.016 109 N CA 1.271 54.304 53.050 -0.029 0.000 0.872 109 N CB -0.202 38.270 38.487 -0.025 0.000 0.973 109 N HN 0.509 nan 8.380 nan 0.000 0.433 110 Q N 0.407 120.192 119.800 -0.025 0.000 2.096 110 Q HA 0.051 4.390 4.340 -0.001 0.000 0.197 110 Q C 2.068 178.062 176.000 -0.010 0.000 0.964 110 Q CA 0.536 56.331 55.803 -0.014 0.000 0.838 110 Q CB 0.103 28.827 28.738 -0.023 0.000 0.906 110 Q HN 0.322 nan 8.270 nan 0.000 0.444 111 I N 1.057 121.613 120.570 -0.023 0.000 2.127 111 I HA -0.324 3.845 4.170 -0.001 0.000 0.241 111 I C 2.120 178.241 176.117 0.008 0.000 1.075 111 I CA 0.832 62.119 61.300 -0.021 0.000 1.334 111 I CB -0.367 37.611 38.000 -0.036 0.000 1.040 111 I HN 0.257 nan 8.210 nan 0.000 0.405 112 I N 0.606 121.197 120.570 0.034 0.000 2.248 112 I HA -0.302 3.867 4.170 -0.001 0.000 0.248 112 I C 2.592 178.762 176.117 0.089 0.000 1.107 112 I CA 1.563 62.914 61.300 0.085 0.000 1.373 112 I CB -1.442 36.628 38.000 0.117 0.000 1.055 112 I HN 0.267 nan 8.210 nan 0.000 0.418 113 R N 0.548 121.083 120.500 0.059 0.000 2.075 113 R HA -0.136 4.204 4.340 -0.001 0.000 0.232 113 R C 2.217 178.543 176.300 0.044 0.000 1.126 113 R CA 1.234 57.369 56.100 0.058 0.000 0.963 113 R CB 0.013 30.335 30.300 0.037 0.000 0.858 113 R HN 0.484 nan 8.270 nan 0.000 0.435 114 E N 0.451 120.660 120.200 0.015 0.000 2.110 114 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 114 E C 1.966 178.543 176.600 -0.037 0.000 0.988 114 E CA 1.021 57.416 56.400 -0.009 0.000 0.804 114 E CB -0.117 29.569 29.700 -0.024 0.000 0.745 114 E HN 0.361 nan 8.360 nan 0.000 0.458 115 L N 1.264 122.461 121.223 -0.042 0.000 2.362 115 L HA -0.135 4.204 4.340 -0.001 0.000 0.219 115 L C 2.336 179.106 176.870 -0.167 0.000 1.134 115 L CA 0.439 55.198 54.840 -0.134 0.000 0.807 115 L CB -0.335 41.683 42.059 -0.068 0.000 0.927 115 L HN 0.007 nan 8.230 nan 0.000 0.447 116 Q N -0.047 119.773 119.800 0.033 0.000 2.297 116 Q HA -0.125 4.214 4.340 -0.001 0.000 0.208 116 Q C 2.455 178.515 176.000 0.100 0.000 0.981 116 Q CA 1.088 57.010 55.803 0.199 0.000 0.876 116 Q CB -0.455 28.424 28.738 0.234 0.000 0.921 116 Q HN 0.426 nan 8.270 nan 0.000 0.446 117 V N 1.124 121.022 119.914 -0.027 0.000 2.469 117 V HA -0.242 3.877 4.120 -0.001 0.000 0.251 117 V C 2.267 178.281 176.094 -0.134 0.000 1.064 117 V CA 1.252 63.527 62.300 -0.041 0.000 1.066 117 V CB -0.635 31.156 31.823 -0.054 0.000 0.667 117 V HN 0.320 nan 8.190 nan 0.000 0.461 118 L N -0.861 120.127 121.223 -0.392 0.000 2.353 118 L HA -0.155 4.185 4.340 -0.001 0.000 0.220 118 L C 2.461 179.148 176.870 -0.305 0.000 1.133 118 L CA 1.011 55.473 54.840 -0.629 0.000 0.798 118 L CB -0.778 40.297 42.059 -1.640 0.000 0.922 118 L HN 0.451 nan 8.230 nan 0.000 0.445 119 H N 0.135 119.221 119.070 0.027 0.000 2.521 119 H HA -0.066 4.489 4.556 -0.001 0.000 0.286 119 H C 1.560 176.999 175.328 0.185 0.000 1.034 119 H CA 1.005 57.212 56.048 0.264 0.000 1.278 119 H CB 0.304 30.222 29.762 0.260 0.000 1.386 119 H HN 0.533 nan 8.280 nan 0.000 0.567 120 E N -0.295 120.038 120.200 0.221 0.000 2.452 120 E HA 0.047 4.397 4.350 -0.001 0.000 0.197 120 E C 0.294 177.056 176.600 0.269 0.000 1.022 120 E CA -0.102 56.445 56.400 0.245 0.000 0.890 120 E CB 0.486 30.339 29.700 0.256 0.000 0.918 120 E HN 0.163 nan 8.360 nan 0.000 0.496 121 C N 3.463 122.814 119.300 0.085 0.000 2.305 121 C HA 0.256 4.716 4.460 -0.001 0.000 0.378 121 C C -0.066 175.024 174.990 0.167 0.000 1.047 121 C CA -0.996 58.094 59.018 0.119 0.000 1.385 121 C CB -1.806 25.930 27.740 -0.006 0.000 1.825 121 C HN 0.199 nan 8.230 nan 0.000 0.508 122 N N 2.391 121.216 118.700 0.209 0.000 2.524 122 N HA 0.475 5.214 4.740 -0.001 0.000 0.261 122 N C -0.632 174.718 175.510 -0.266 0.000 0.998 122 N CA 0.132 53.192 53.050 0.016 0.000 0.915 122 N CB 1.931 40.497 38.487 0.132 0.000 1.187 122 N HN 0.639 nan 8.380 nan 0.000 0.507 123 S N 1.775 117.219 115.700 -0.427 0.000 2.547 123 S HA 0.527 4.997 4.470 -0.001 0.000 0.270 123 S C -2.427 171.921 174.600 -0.420 0.000 1.150 123 S CA -1.115 56.757 58.200 -0.548 0.000 0.850 123 S CB 1.727 64.307 63.200 -1.034 0.000 1.118 123 S HN 0.063 nan 8.310 nan 0.000 0.461 124 P HA 0.079 nan 4.420 nan 0.000 0.228 124 P C -0.184 176.680 177.300 -0.728 0.000 1.151 124 P CA 0.936 63.656 63.100 -0.634 0.000 0.770 124 P CB -0.190 31.015 31.700 -0.825 0.000 0.786 125 Y N -1.557 118.648 120.300 -0.158 0.000 2.584 125 Y HA 0.267 4.816 4.550 -0.001 0.000 0.254 125 Y C 0.692 176.542 175.900 -0.083 0.000 1.177 125 Y CA -0.555 57.482 58.100 -0.105 0.000 1.216 125 Y CB 0.286 38.699 38.460 -0.079 0.000 1.172 125 Y HN -0.154 nan 8.280 nan 0.000 0.529 126 I N 0.768 121.304 120.570 -0.058 0.000 2.499 126 I HA 0.234 4.403 4.170 -0.001 0.000 0.288 126 I C -0.234 175.862 176.117 -0.035 0.000 1.048 126 I CA -1.301 60.009 61.300 0.015 0.000 1.062 126 I CB 1.728 39.714 38.000 -0.023 0.000 1.238 126 I HN -0.313 nan 8.210 nan 0.000 0.426 127 V N 4.925 124.861 119.914 0.036 0.000 2.617 127 V HA 0.127 4.246 4.120 -0.001 0.000 0.304 127 V C 1.356 177.385 176.094 -0.108 0.000 1.040 127 V CA -0.227 62.047 62.300 -0.044 0.000 1.149 127 V CB 0.297 32.128 31.823 0.013 0.000 0.914 127 V HN 0.956 nan 8.190 nan 0.000 0.487 128 G N 3.560 112.169 108.800 -0.317 0.000 2.432 128 G HA2 0.277 4.237 3.960 -0.001 0.000 0.239 128 G HA3 0.277 4.237 3.960 -0.001 0.000 0.239 128 G C -0.895 173.968 174.900 -0.063 0.000 1.291 128 G CA -0.101 44.705 45.100 -0.490 0.000 0.863 128 G HN 0.608 nan 8.290 nan 0.000 0.560 129 F N 2.584 122.488 119.950 -0.075 0.000 2.469 129 F HA 0.605 5.132 4.527 -0.001 0.000 0.332 129 F C 0.042 175.783 175.800 -0.100 0.000 1.103 129 F CA -1.333 56.614 58.000 -0.089 0.000 0.979 129 F CB 1.705 40.635 39.000 -0.117 0.000 1.137 129 F HN 0.433 nan 8.300 nan 0.000 0.463 130 Y N 3.111 123.058 120.300 -0.589 0.000 2.559 130 Y HA 0.579 5.129 4.550 -0.001 0.000 0.279 130 Y C 1.185 176.686 175.900 -0.664 0.000 1.117 130 Y CA 0.147 57.994 58.100 -0.421 0.000 1.263 130 Y CB 0.317 38.669 38.460 -0.181 0.000 1.230 130 Y HN 0.730 nan 8.280 nan 0.000 0.528 131 G N -0.851 107.222 108.800 -1.211 0.000 2.336 131 G HA2 0.516 4.476 3.960 -0.001 0.000 0.300 131 G HA3 0.516 4.476 3.960 -0.001 0.000 0.300 131 G C -1.965 172.803 174.900 -0.221 0.000 1.375 131 G CA -0.360 44.343 45.100 -0.663 0.000 0.885 131 G HN 0.318 nan 8.290 nan 0.000 0.599 132 A N -0.658 122.290 122.820 0.214 0.000 2.475 132 A HA 1.094 5.414 4.320 -0.001 0.000 0.301 132 A C -0.825 176.931 177.584 0.286 0.000 1.059 132 A CA -0.259 51.888 52.037 0.183 0.000 0.710 132 A CB 1.330 20.469 19.000 0.233 0.000 1.288 132 A HN 2.251 nan 8.150 nan 0.000 0.408 133 F N -1.055 118.966 119.950 0.119 0.000 2.741 133 F HA 0.752 5.279 4.527 -0.001 0.000 0.313 133 F C -1.411 174.481 175.800 0.154 0.000 1.153 133 F CA -1.254 56.828 58.000 0.136 0.000 0.931 133 F CB 1.042 40.116 39.000 0.124 0.000 1.335 133 F HN 0.650 nan 8.300 nan 0.000 0.460 134 Y N 0.848 121.299 120.300 0.251 0.000 2.429 134 Y HA 0.700 5.250 4.550 -0.001 0.000 0.342 134 Y C -0.792 175.248 175.900 0.234 0.000 1.004 134 Y CA -0.599 57.574 58.100 0.121 0.000 1.075 134 Y CB 1.934 40.433 38.460 0.065 0.000 1.214 134 Y HN 0.924 nan 8.280 nan 0.000 0.455 135 S N 4.561 119.940 115.700 -0.534 0.000 2.626 135 S HA 0.262 4.732 4.470 -0.001 0.000 0.275 135 S C -1.699 172.639 174.600 -0.437 0.000 1.175 135 S CA -0.702 57.343 58.200 -0.258 0.000 0.982 135 S CB 0.405 63.666 63.200 0.101 0.000 1.093 135 S HN 0.853 nan 8.310 nan 0.000 0.472 136 D N 3.365 123.612 120.400 -0.256 0.000 2.704 136 D HA -0.160 4.479 4.640 -0.001 0.000 0.232 136 D C 1.101 177.283 176.300 -0.198 0.000 1.183 136 D CA 2.483 56.404 54.000 -0.131 0.000 0.647 136 D CB -1.333 39.443 40.800 -0.040 0.000 1.013 136 D HN 1.598 nan 8.370 nan 0.000 0.415 137 G N -0.298 108.288 108.800 -0.357 0.000 2.176 137 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.253 137 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.253 137 G C -0.067 174.569 174.900 -0.441 0.000 0.979 137 G CA 0.391 45.338 45.100 -0.255 0.000 0.641 137 G HN 0.533 nan 8.290 nan 0.000 0.530 138 E N 0.038 119.887 120.200 -0.586 0.000 2.256 138 E HA 0.649 4.998 4.350 -0.001 0.000 0.268 138 E C -0.208 176.183 176.600 -0.349 0.000 0.877 138 E CA -1.070 55.142 56.400 -0.313 0.000 0.757 138 E CB 2.172 31.798 29.700 -0.124 0.000 1.183 138 E HN 0.184 nan 8.360 nan 0.000 0.418 139 I N 2.101 122.607 120.570 -0.107 0.000 2.395 139 I HA 0.164 4.334 4.170 -0.001 0.000 0.289 139 I C -0.138 175.837 176.117 -0.235 0.000 1.023 139 I CA -0.180 61.074 61.300 -0.077 0.000 1.350 139 I CB 1.365 39.377 38.000 0.021 0.000 1.409 139 I HN 0.477 nan 8.210 nan 0.000 0.507 140 S N 7.102 122.510 115.700 -0.487 0.000 2.454 140 S HA 0.615 5.085 4.470 -0.001 0.000 0.306 140 S C -0.321 174.009 174.600 -0.451 0.000 1.100 140 S CA -0.497 57.325 58.200 -0.631 0.000 1.087 140 S CB 1.390 63.814 63.200 -1.294 0.000 1.019 140 S HN 0.342 nan 8.310 nan 0.000 0.480 141 I N 2.763 123.194 120.570 -0.231 0.000 2.411 141 I HA 0.345 4.515 4.170 -0.001 0.000 0.284 141 I C -0.820 175.266 176.117 -0.051 0.000 1.012 141 I CA -0.389 60.873 61.300 -0.062 0.000 1.119 141 I CB 1.181 39.192 38.000 0.017 0.000 1.261 141 I HN 0.504 nan 8.210 nan 0.000 0.448 142 C N 7.288 126.555 119.300 -0.055 0.000 2.295 142 C HA 0.759 5.219 4.460 -0.001 0.000 0.331 142 C C 0.251 175.303 174.990 0.104 0.000 1.280 142 C CA -0.600 58.431 59.018 0.022 0.000 1.746 142 C CB 0.017 27.796 27.740 0.066 0.000 2.328 142 C HN 0.712 nan 8.230 nan 0.000 0.521 143 M N 1.195 120.927 119.600 0.220 0.000 2.745 143 M HA 0.478 4.958 4.480 -0.001 0.000 0.290 143 M C -0.286 176.219 176.300 0.342 0.000 1.262 143 M CA -0.566 54.858 55.300 0.207 0.000 0.795 143 M CB 0.863 33.544 32.600 0.135 0.000 1.758 143 M HN 0.696 nan 8.290 nan 0.000 0.461 144 E N 1.466 121.769 120.200 0.171 0.000 2.392 144 E HA -0.015 4.334 4.350 -0.001 0.000 0.264 144 E C -1.038 175.714 176.600 0.253 0.000 1.024 144 E CA -0.184 56.380 56.400 0.274 0.000 0.903 144 E CB 0.616 30.313 29.700 -0.005 0.000 0.963 144 E HN 0.618 nan 8.360 nan 0.000 0.432 145 H N 6.009 125.203 119.070 0.207 0.000 2.620 145 H HA 0.135 4.691 4.556 -0.001 0.000 0.313 145 H C -0.781 174.607 175.328 0.101 0.000 1.075 145 H CA -0.739 55.394 56.048 0.141 0.000 1.397 145 H CB 0.730 30.578 29.762 0.144 0.000 1.446 145 H HN 0.463 nan 8.280 nan 0.000 0.493 146 M N 5.523 124.882 119.600 -0.401 0.000 2.080 146 M HA 0.028 4.507 4.480 -0.001 0.000 0.350 146 M C 0.636 176.602 176.300 -0.556 0.000 1.143 146 M CA -0.642 54.452 55.300 -0.344 0.000 1.064 146 M CB 0.792 33.321 32.600 -0.119 0.000 1.429 146 M HN 0.719 nan 8.290 nan 0.000 0.418 147 D N 1.346 121.431 120.400 -0.525 0.000 2.351 147 D HA -0.093 4.547 4.640 -0.001 0.000 0.216 147 D C 1.381 177.628 176.300 -0.088 0.000 0.968 147 D CA 0.933 54.766 54.000 -0.279 0.000 0.899 147 D CB -0.171 40.608 40.800 -0.035 0.000 0.907 147 D HN 0.720 nan 8.370 nan 0.000 0.514 148 G N -1.043 107.711 108.800 -0.076 0.000 2.939 148 G HA2 0.412 4.371 3.960 -0.001 0.000 0.210 148 G HA3 0.412 4.371 3.960 -0.001 0.000 0.210 148 G C 0.970 175.875 174.900 0.008 0.000 1.160 148 G CA 0.199 45.287 45.100 -0.019 0.000 0.770 148 G HN 0.712 nan 8.290 nan 0.000 0.543 149 G N 0.026 108.822 108.800 -0.007 0.000 2.642 149 G HA2 0.000 3.960 3.960 -0.001 0.000 0.231 149 G HA3 0.000 3.960 3.960 -0.001 0.000 0.231 149 G C 0.262 175.187 174.900 0.042 0.000 1.338 149 G CA 0.041 45.153 45.100 0.021 0.000 0.883 149 G HN 1.379 nan 8.290 nan 0.000 0.570 150 S N -0.857 114.871 115.700 0.047 0.000 2.687 150 S HA 0.678 5.147 4.470 -0.001 0.000 0.283 150 S C 1.589 176.235 174.600 0.077 0.000 1.170 150 S CA -0.214 58.019 58.200 0.056 0.000 1.008 150 S CB 1.792 65.015 63.200 0.038 0.000 1.026 150 S HN 0.881 nan 8.310 nan 0.000 0.541 151 L N 1.016 122.288 121.223 0.082 0.000 2.275 151 L HA -0.111 4.229 4.340 -0.001 0.000 0.215 151 L C 2.369 179.297 176.870 0.097 0.000 1.119 151 L CA 1.402 56.308 54.840 0.110 0.000 0.790 151 L CB -0.665 41.451 42.059 0.095 0.000 0.919 151 L HN 0.863 nan 8.230 nan 0.000 0.443 152 D N -0.421 120.018 120.400 0.066 0.000 2.144 152 D HA -0.243 4.396 4.640 -0.001 0.000 0.200 152 D C 1.781 178.122 176.300 0.068 0.000 0.978 152 D CA 1.143 55.183 54.000 0.067 0.000 0.833 152 D CB -0.207 40.622 40.800 0.049 0.000 0.961 152 D HN 0.429 nan 8.370 nan 0.000 0.470 153 Q N 0.410 120.245 119.800 0.059 0.000 2.083 153 Q HA -0.025 4.314 4.340 -0.001 0.000 0.198 153 Q C 2.696 178.730 176.000 0.056 0.000 0.969 153 Q CA 0.888 56.719 55.803 0.048 0.000 0.838 153 Q CB 0.094 28.854 28.738 0.036 0.000 0.900 153 Q HN 0.164 nan 8.270 nan 0.000 0.436 154 V N 1.221 121.185 119.914 0.084 0.000 2.343 154 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 154 V C 2.183 178.354 176.094 0.127 0.000 1.051 154 V CA 1.464 63.826 62.300 0.104 0.000 1.036 154 V CB -0.550 31.390 31.823 0.195 0.000 0.654 154 V HN 0.304 nan 8.190 nan 0.000 0.451 155 L N 0.286 121.596 121.223 0.145 0.000 2.012 155 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 155 L C 2.404 179.335 176.870 0.101 0.000 1.073 155 L CA 2.112 57.040 54.840 0.147 0.000 0.748 155 L CB -0.770 41.370 42.059 0.135 0.000 0.891 155 L HN 0.191 nan 8.230 nan 0.000 0.431 156 K N -0.671 119.774 120.400 0.075 0.000 2.074 156 K HA -0.274 4.045 4.320 -0.001 0.000 0.209 156 K C 2.258 178.878 176.600 0.034 0.000 1.048 156 K CA 2.083 58.399 56.287 0.049 0.000 0.926 156 K CB -0.109 32.413 32.500 0.037 0.000 0.713 156 K HN 0.212 nan 8.250 nan 0.000 0.444 157 K N -0.716 119.700 120.400 0.026 0.000 2.167 157 K HA 0.020 4.340 4.320 -0.001 0.000 0.203 157 K C 1.669 178.265 176.600 -0.007 0.000 1.052 157 K CA 0.979 57.263 56.287 -0.005 0.000 0.956 157 K CB 0.147 32.627 32.500 -0.033 0.000 0.735 157 K HN 0.167 nan 8.250 nan 0.000 0.451 158 A N -0.556 122.285 122.820 0.034 0.000 2.021 158 A HA 0.248 4.568 4.320 -0.001 0.000 0.216 158 A C 1.643 179.279 177.584 0.086 0.000 1.163 158 A CA 1.287 53.365 52.037 0.067 0.000 0.676 158 A CB -0.377 18.749 19.000 0.210 0.000 0.818 158 A HN 0.468 nan 8.150 nan 0.000 0.453 159 G N -0.091 108.754 108.800 0.075 0.000 4.365 159 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.214 159 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.214 159 G C 0.418 175.367 174.900 0.081 0.000 1.450 159 G CA 0.475 45.606 45.100 0.052 0.000 0.937 159 G HN 1.336 nan 8.290 nan 0.000 0.625 160 R N -0.274 120.302 120.500 0.126 0.000 2.707 160 R HA 0.756 5.095 4.340 -0.001 0.000 0.272 160 R C -1.023 175.431 176.300 0.257 0.000 1.011 160 R CA -1.146 55.061 56.100 0.178 0.000 0.893 160 R CB 1.324 31.722 30.300 0.163 0.000 1.233 160 R HN 0.350 nan 8.270 nan 0.000 0.464 161 I N 2.363 123.083 120.570 0.250 0.000 2.331 161 I HA 0.332 4.502 4.170 -0.001 0.000 0.292 161 I C -2.043 174.141 176.117 0.112 0.000 0.998 161 I CA -2.690 58.730 61.300 0.200 0.000 1.267 161 I CB 1.746 39.824 38.000 0.130 0.000 1.386 161 I HN 0.379 nan 8.210 nan 0.000 0.476 162 P HA -0.010 nan 4.420 nan 0.000 0.269 162 P C 0.622 177.885 177.300 -0.061 0.000 1.209 162 P CA -0.098 63.005 63.100 0.005 0.000 0.776 162 P CB 0.691 32.337 31.700 -0.089 0.000 0.876 163 E N 2.141 122.363 120.200 0.037 0.000 2.097 163 E HA -0.304 4.045 4.350 -0.001 0.000 0.196 163 E C 1.350 177.808 176.600 -0.237 0.000 1.000 163 E CA 1.446 57.755 56.400 -0.151 0.000 0.804 163 E CB -0.114 29.592 29.700 0.011 0.000 0.740 163 E HN 0.445 nan 8.360 nan 0.000 0.454 164 Q N -0.282 119.418 119.800 -0.168 0.000 2.170 164 Q HA -0.146 4.193 4.340 -0.001 0.000 0.203 164 Q C 2.263 178.105 176.000 -0.263 0.000 0.976 164 Q CA 0.988 56.672 55.803 -0.199 0.000 0.858 164 Q CB 0.039 28.692 28.738 -0.140 0.000 0.907 164 Q HN 0.444 nan 8.270 nan 0.000 0.433 165 I N 0.603 120.980 120.570 -0.322 0.000 2.315 165 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 165 I C 2.154 178.068 176.117 -0.338 0.000 1.117 165 I CA 1.224 62.289 61.300 -0.392 0.000 1.404 165 I CB -0.824 36.731 38.000 -0.741 0.000 1.071 165 I HN 0.262 nan 8.210 nan 0.000 0.419 166 L N 0.338 121.390 121.223 -0.285 0.000 2.275 166 L HA -0.074 4.266 4.340 -0.001 0.000 0.215 166 L C 2.563 179.320 176.870 -0.188 0.000 1.119 166 L CA 1.007 55.724 54.840 -0.205 0.000 0.790 166 L CB -0.931 41.026 42.059 -0.171 0.000 0.919 166 L HN 0.264 nan 8.230 nan 0.000 0.443 167 G N -0.102 108.529 108.800 -0.282 0.000 2.402 167 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.216 167 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.216 167 G C 1.721 176.362 174.900 -0.432 0.000 1.162 167 G CA 0.282 45.061 45.100 -0.535 0.000 0.777 167 G HN 0.116 nan 8.290 nan 0.000 0.539 168 K N 0.436 120.621 120.400 -0.357 0.000 2.057 168 K HA 0.047 4.366 4.320 -0.001 0.000 0.206 168 K C 2.641 179.049 176.600 -0.320 0.000 1.050 168 K CA 0.515 56.604 56.287 -0.329 0.000 0.935 168 K CB -0.903 31.385 32.500 -0.353 0.000 0.715 168 K HN 0.267 nan 8.250 nan 0.000 0.439 169 V N 1.505 121.226 119.914 -0.322 0.000 2.295 169 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 169 V C 2.277 178.286 176.094 -0.142 0.000 1.049 169 V CA 1.903 64.060 62.300 -0.239 0.000 1.024 169 V CB -0.531 31.186 31.823 -0.178 0.000 0.648 169 V HN 0.246 nan 8.190 nan 0.000 0.447 170 S N -0.103 115.533 115.700 -0.108 0.000 2.359 170 S HA -0.169 4.301 4.470 -0.001 0.000 0.224 170 S C 1.878 176.424 174.600 -0.090 0.000 1.035 170 S CA 1.832 60.019 58.200 -0.022 0.000 1.018 170 S CB -0.394 62.798 63.200 -0.014 0.000 0.876 170 S HN 0.502 nan 8.310 nan 0.000 0.448 171 I N 1.657 122.110 120.570 -0.195 0.000 2.163 171 I HA -0.262 3.908 4.170 -0.001 0.000 0.243 171 I C 2.717 178.665 176.117 -0.282 0.000 1.085 171 I CA 1.204 62.372 61.300 -0.220 0.000 1.347 171 I CB -0.536 37.323 38.000 -0.236 0.000 1.044 171 I HN 0.279 nan 8.210 nan 0.000 0.408 172 A N 0.351 123.022 122.820 -0.249 0.000 1.883 172 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 172 A C 2.423 179.874 177.584 -0.222 0.000 1.186 172 A CA 1.986 53.866 52.037 -0.261 0.000 0.624 172 A CB -1.024 17.957 19.000 -0.032 0.000 0.822 172 A HN 0.251 nan 8.150 nan 0.000 0.444 173 V N 0.129 119.973 119.914 -0.117 0.000 2.295 173 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 173 V C 2.430 178.484 176.094 -0.067 0.000 1.049 173 V CA 2.027 64.289 62.300 -0.063 0.000 1.024 173 V CB -0.714 31.090 31.823 -0.032 0.000 0.648 173 V HN 0.568 nan 8.190 nan 0.000 0.447 174 I N -0.408 120.121 120.570 -0.069 0.000 2.179 174 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 174 I C 2.563 178.618 176.117 -0.102 0.000 1.088 174 I CA 1.683 62.956 61.300 -0.044 0.000 1.357 174 I CB -0.422 37.578 38.000 -0.001 0.000 1.051 174 I HN 0.251 nan 8.210 nan 0.000 0.409 175 K N 0.591 120.837 120.400 -0.257 0.000 2.148 175 K HA -0.092 4.227 4.320 -0.001 0.000 0.204 175 K C 2.154 178.666 176.600 -0.146 0.000 1.050 175 K CA 1.338 57.423 56.287 -0.338 0.000 0.942 175 K CB -0.380 31.587 32.500 -0.888 0.000 0.724 175 K HN 0.458 nan 8.250 nan 0.000 0.446 176 G N 1.417 110.153 108.800 -0.107 0.000 2.402 176 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.216 176 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.216 176 G C 1.495 176.449 174.900 0.089 0.000 1.162 176 G CA 0.326 45.475 45.100 0.081 0.000 0.777 176 G HN 0.078 nan 8.290 nan 0.000 0.539 177 L N 0.527 121.773 121.223 0.039 0.000 2.093 177 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 177 L C 3.145 180.037 176.870 0.037 0.000 1.085 177 L CA 1.379 56.244 54.840 0.041 0.000 0.755 177 L CB -0.715 41.365 42.059 0.034 0.000 0.904 177 L HN 0.158 nan 8.230 nan 0.000 0.435 178 T N -1.170 113.406 114.554 0.035 0.000 2.746 178 T HA -0.256 4.093 4.350 -0.001 0.000 0.267 178 T C 1.695 176.423 174.700 0.046 0.000 1.039 178 T CA 1.508 63.626 62.100 0.029 0.000 1.142 178 T CB -0.374 68.506 68.868 0.019 0.000 0.866 178 T HN 0.334 nan 8.240 nan 0.000 0.444 179 Y N 1.716 122.014 120.300 -0.003 0.000 2.145 179 Y HA -0.094 4.456 4.550 -0.001 0.000 0.286 179 Y C 2.013 177.929 175.900 0.028 0.000 1.145 179 Y CA 1.194 59.308 58.100 0.023 0.000 1.148 179 Y CB -0.483 38.019 38.460 0.069 0.000 0.981 179 Y HN 0.103 nan 8.280 nan 0.000 0.507 180 L N -0.130 121.125 121.223 0.053 0.000 2.017 180 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 180 L C 2.841 179.650 176.870 -0.101 0.000 1.073 180 L CA 1.594 56.399 54.840 -0.058 0.000 0.745 180 L CB -0.578 41.395 42.059 -0.144 0.000 0.894 180 L HN 0.154 nan 8.230 nan 0.000 0.432 181 R N -0.266 120.187 120.500 -0.078 0.000 2.075 181 R HA -0.133 4.207 4.340 -0.001 0.000 0.232 181 R C 2.266 178.497 176.300 -0.115 0.000 1.126 181 R CA 1.185 57.240 56.100 -0.075 0.000 0.963 181 R CB 0.021 30.296 30.300 -0.041 0.000 0.858 181 R HN 0.327 nan 8.270 nan 0.000 0.435 182 E N 0.505 120.616 120.200 -0.149 0.000 2.028 182 E HA -0.118 4.232 4.350 -0.001 0.000 0.190 182 E C 1.815 178.246 176.600 -0.282 0.000 0.984 182 E CA 1.202 57.497 56.400 -0.175 0.000 0.800 182 E CB 0.042 29.661 29.700 -0.135 0.000 0.758 182 E HN 0.275 nan 8.360 nan 0.000 0.448 183 K N -0.240 119.858 120.400 -0.503 0.000 2.361 183 K HA 0.024 4.344 4.320 -0.001 0.000 0.196 183 K C 1.073 177.119 176.600 -0.922 0.000 1.039 183 K CA 0.569 56.401 56.287 -0.759 0.000 1.001 183 K CB 0.335 32.157 32.500 -1.131 0.000 0.795 183 K HN 0.260 nan 8.250 nan 0.000 0.495 184 H N -0.129 118.775 119.070 -0.275 0.000 3.540 184 H HA 0.207 4.762 4.556 -0.001 0.000 0.259 184 H C -0.378 174.873 175.328 -0.129 0.000 1.197 184 H CA -0.166 55.779 56.048 -0.172 0.000 1.136 184 H CB 0.781 30.447 29.762 -0.160 0.000 1.605 184 H HN -0.005 nan 8.280 nan 0.000 0.657 185 K N 1.220 121.580 120.400 -0.067 0.000 3.012 185 K HA -0.166 4.154 4.320 -0.001 0.000 0.259 185 K C -0.391 176.182 176.600 -0.045 0.000 0.989 185 K CA 0.539 56.790 56.287 -0.060 0.000 0.728 185 K CB -1.428 31.038 32.500 -0.056 0.000 1.260 185 K HN 0.345 nan 8.250 nan 0.000 0.480 186 I N 0.754 121.300 120.570 -0.040 0.000 2.562 186 I HA 0.403 4.573 4.170 -0.001 0.000 0.301 186 I C 0.296 176.380 176.117 -0.056 0.000 1.003 186 I CA -1.103 60.168 61.300 -0.048 0.000 1.127 186 I CB 1.646 39.614 38.000 -0.054 0.000 1.304 186 I HN 0.112 nan 8.210 nan 0.000 0.446 187 M N 3.782 123.358 119.600 -0.040 0.000 2.456 187 M HA 0.396 4.875 4.480 -0.001 0.000 0.324 187 M C 0.553 176.895 176.300 0.069 0.000 1.124 187 M CA -0.351 54.952 55.300 0.006 0.000 0.959 187 M CB 1.942 34.529 32.600 -0.021 0.000 1.692 187 M HN 0.582 nan 8.290 nan 0.000 0.444 188 H N 3.401 122.499 119.070 0.047 0.000 2.267 188 H HA -0.057 4.499 4.556 -0.001 0.000 0.297 188 H C 0.546 175.974 175.328 0.166 0.000 1.080 188 H CA 3.215 59.337 56.048 0.125 0.000 1.278 188 H CB 0.326 30.158 29.762 0.116 0.000 1.365 188 H HN 0.961 nan 8.280 nan 0.000 0.489 189 R N -1.121 119.597 120.500 0.362 0.000 3.603 189 R HA -0.175 4.165 4.340 -0.001 0.000 0.479 189 R C -0.459 176.041 176.300 0.333 0.000 0.745 189 R CA 1.249 57.541 56.100 0.320 0.000 1.476 189 R CB -1.290 29.165 30.300 0.258 0.000 2.147 189 R HN 0.360 nan 8.270 nan 0.000 0.447 190 D N 0.293 121.015 120.400 0.537 0.000 3.100 190 D HA 0.197 4.836 4.640 -0.001 0.000 0.350 190 D C -0.908 175.522 176.300 0.216 0.000 1.310 190 D CA -0.130 54.095 54.000 0.374 0.000 0.741 190 D CB 0.822 41.796 40.800 0.291 0.000 1.248 190 D HN -0.022 nan 8.370 nan 0.000 0.527 191 V N 2.422 122.332 119.914 -0.007 0.000 2.555 191 V HA 0.397 4.516 4.120 -0.001 0.000 0.286 191 V C 0.385 176.383 176.094 -0.161 0.000 1.044 191 V CA 0.413 62.566 62.300 -0.246 0.000 1.026 191 V CB 0.841 32.544 31.823 -0.200 0.000 0.981 191 V HN 0.409 nan 8.190 nan 0.000 0.480 192 K N 3.567 123.812 120.400 -0.259 0.000 2.736 192 K HA 0.387 4.706 4.320 -0.001 0.000 0.290 192 K C -2.984 173.419 176.600 -0.329 0.000 1.033 192 K CA -1.385 54.588 56.287 -0.523 0.000 0.852 192 K CB 1.061 33.110 32.500 -0.752 0.000 1.494 192 K HN 0.100 nan 8.250 nan 0.000 0.378 193 P HA -0.232 nan 4.420 nan 0.000 0.217 193 P C 1.130 178.395 177.300 -0.058 0.000 1.148 193 P CA 1.902 64.933 63.100 -0.115 0.000 0.828 193 P CB 0.079 31.754 31.700 -0.041 0.000 0.783 194 S N -2.376 113.280 115.700 -0.073 0.000 2.561 194 S HA 0.015 4.485 4.470 -0.001 0.000 0.225 194 S C 1.422 176.022 174.600 0.001 0.000 0.977 194 S CA 0.547 58.737 58.200 -0.016 0.000 0.926 194 S CB -0.867 62.330 63.200 -0.005 0.000 0.769 194 S HN 0.028 nan 8.310 nan 0.000 0.533 195 N N 0.894 119.585 118.700 -0.015 0.000 2.214 195 N HA 0.409 5.148 4.740 -0.001 0.000 0.214 195 N C -0.818 174.717 175.510 0.042 0.000 1.132 195 N CA 0.023 53.096 53.050 0.039 0.000 0.856 195 N CB 0.402 38.940 38.487 0.085 0.000 1.020 195 N HN 0.501 nan 8.380 nan 0.000 0.509 196 I N 1.471 122.051 120.570 0.016 0.000 2.382 196 I HA 0.310 4.479 4.170 -0.001 0.000 0.286 196 I C -0.517 175.631 176.117 0.051 0.000 1.002 196 I CA -0.535 60.782 61.300 0.028 0.000 1.135 196 I CB 1.453 39.453 38.000 0.001 0.000 1.288 196 I HN -0.317 nan 8.210 nan 0.000 0.448 197 L N 7.053 128.312 121.223 0.061 0.000 2.331 197 L HA 0.813 5.152 4.340 -0.001 0.000 0.275 197 L C -0.228 176.694 176.870 0.086 0.000 1.022 197 L CA -1.066 53.811 54.840 0.063 0.000 0.812 197 L CB 1.881 43.964 42.059 0.040 0.000 1.257 197 L HN 0.388 nan 8.230 nan 0.000 0.435 198 V N -0.855 119.126 119.914 0.112 0.000 3.102 198 V HA 0.792 4.911 4.120 -0.001 0.000 0.312 198 V C -1.182 174.975 176.094 0.106 0.000 1.135 198 V CA -0.643 61.773 62.300 0.194 0.000 1.022 198 V CB 2.038 34.104 31.823 0.405 0.000 1.056 198 V HN 0.976 nan 8.190 nan 0.000 0.436 199 N N -0.606 118.166 118.700 0.121 0.000 2.647 199 N HA 0.388 5.127 4.740 -0.001 0.000 0.266 199 N C 0.426 175.941 175.510 0.009 0.000 1.373 199 N CA -0.187 52.878 53.050 0.025 0.000 0.807 199 N CB 1.307 39.789 38.487 -0.009 0.000 1.513 199 N HN 0.837 nan 8.380 nan 0.000 0.505 200 S N -0.608 115.079 115.700 -0.023 0.000 2.500 200 S HA -0.100 4.370 4.470 -0.001 0.000 0.239 200 S C 1.270 175.863 174.600 -0.012 0.000 0.989 200 S CA 0.606 58.783 58.200 -0.039 0.000 0.951 200 S CB -0.378 62.807 63.200 -0.025 0.000 0.759 200 S HN 0.616 nan 8.310 nan 0.000 0.523 201 R N 0.610 121.121 120.500 0.020 0.000 2.297 201 R HA 0.274 4.613 4.340 -0.001 0.000 0.197 201 R C 1.577 177.922 176.300 0.075 0.000 0.943 201 R CA 0.586 56.708 56.100 0.037 0.000 1.038 201 R CB -0.154 30.166 30.300 0.033 0.000 0.957 201 R HN 0.580 nan 8.270 nan 0.000 0.484 202 G N 0.620 109.495 108.800 0.124 0.000 2.141 202 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.231 202 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.231 202 G C -0.350 174.772 174.900 0.370 0.000 0.984 202 G CA -0.236 45.056 45.100 0.320 0.000 0.660 202 G HN 0.366 nan 8.290 nan 0.000 0.525 203 E N -0.431 119.896 120.200 0.213 0.000 2.343 203 E HA 0.624 4.974 4.350 -0.001 0.000 0.269 203 E C 0.053 176.741 176.600 0.146 0.000 1.047 203 E CA -0.230 56.237 56.400 0.112 0.000 0.874 203 E CB 1.276 30.985 29.700 0.015 0.000 1.033 203 E HN 0.373 nan 8.360 nan 0.000 0.409 204 I N 2.380 122.986 120.570 0.060 0.000 2.478 204 I HA 0.306 4.475 4.170 -0.001 0.000 0.287 204 I C -0.536 175.623 176.117 0.071 0.000 1.042 204 I CA -0.548 60.774 61.300 0.037 0.000 1.067 204 I CB 1.350 39.288 38.000 -0.103 0.000 1.233 204 I HN 0.252 nan 8.210 nan 0.000 0.431 205 K N 6.333 126.770 120.400 0.062 0.000 2.477 205 K HA 0.679 4.998 4.320 -0.001 0.000 0.255 205 K C -1.299 175.359 176.600 0.098 0.000 0.952 205 K CA -0.890 55.442 56.287 0.074 0.000 0.826 205 K CB 3.000 35.511 32.500 0.018 0.000 1.331 205 K HN 0.380 nan 8.250 nan 0.000 0.437 206 L N 1.600 122.912 121.223 0.148 0.000 2.379 206 L HA 0.545 4.884 4.340 -0.001 0.000 0.269 206 L C 0.166 177.227 176.870 0.318 0.000 1.084 206 L CA -0.669 54.306 54.840 0.226 0.000 0.802 206 L CB 1.030 43.259 42.059 0.283 0.000 1.175 206 L HN 0.856 nan 8.230 nan 0.000 0.448 207 C N -1.284 118.223 119.300 0.345 0.000 3.323 207 C HA 0.556 5.016 4.460 -0.001 0.000 0.324 207 C C -0.563 174.519 174.990 0.153 0.000 1.428 207 C CA -0.763 58.373 59.018 0.197 0.000 1.368 207 C CB 1.740 29.526 27.740 0.077 0.000 1.731 207 C HN 0.932 nan 8.230 nan 0.000 0.455 208 D N 0.367 120.655 120.400 -0.187 0.000 2.723 208 D HA -0.139 4.501 4.640 -0.001 0.000 0.236 208 D C -0.465 175.648 176.300 -0.311 0.000 1.138 208 D CA 1.636 55.507 54.000 -0.216 0.000 0.676 208 D CB -1.482 39.306 40.800 -0.019 0.000 1.069 208 D HN 0.792 nan 8.370 nan 0.000 0.430 209 F N -0.922 118.784 119.950 -0.406 0.000 2.411 209 F HA 0.617 5.144 4.527 -0.001 0.000 0.350 209 F C 1.313 176.936 175.800 -0.296 0.000 1.114 209 F CA -1.329 56.268 58.000 -0.670 0.000 1.135 209 F CB 0.789 39.349 39.000 -0.732 0.000 1.120 209 F HN -0.067 nan 8.300 nan 0.000 0.495 210 G N 2.042 110.800 108.800 -0.070 0.000 2.272 210 G HA2 0.365 4.324 3.960 -0.001 0.000 0.247 210 G HA3 0.365 4.324 3.960 -0.001 0.000 0.247 210 G C 0.163 175.063 174.900 0.000 0.000 1.272 210 G CA -0.384 44.689 45.100 -0.046 0.000 0.921 210 G HN 0.747 nan 8.290 nan 0.000 0.495 211 V N 1.475 121.358 119.914 -0.052 0.000 3.426 211 V HA 0.194 4.314 4.120 -0.001 0.000 0.271 211 V C 1.081 177.144 176.094 -0.051 0.000 1.530 211 V CA 0.699 62.979 62.300 -0.033 0.000 1.021 211 V CB 0.721 32.514 31.823 -0.050 0.000 0.824 211 V HN 0.716 nan 8.190 nan 0.000 0.432 212 S N 1.136 116.796 115.700 -0.066 0.000 2.532 212 S HA 0.525 4.994 4.470 -0.001 0.000 0.318 212 S C 1.338 175.912 174.600 -0.043 0.000 1.083 212 S CA 0.244 58.410 58.200 -0.055 0.000 1.131 212 S CB 1.139 64.298 63.200 -0.069 0.000 0.973 212 S HN 0.436 nan 8.310 nan 0.000 0.468 213 G N 3.229 112.013 108.800 -0.028 0.000 2.418 213 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 213 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 213 G C 1.242 176.125 174.900 -0.027 0.000 1.158 213 G CA 1.034 46.123 45.100 -0.019 0.000 0.771 213 G HN 0.650 nan 8.290 nan 0.000 0.545 214 Q N 0.053 119.833 119.800 -0.033 0.000 2.050 214 Q HA -0.075 4.264 4.340 -0.001 0.000 0.202 214 Q C 2.392 178.357 176.000 -0.059 0.000 0.980 214 Q CA 1.331 57.110 55.803 -0.040 0.000 0.840 214 Q CB -0.689 28.026 28.738 -0.038 0.000 0.898 214 Q HN 0.390 nan 8.270 nan 0.000 0.424 215 L N -0.114 121.067 121.223 -0.070 0.000 2.042 215 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 215 L C 2.132 178.931 176.870 -0.118 0.000 1.076 215 L CA 1.684 56.462 54.840 -0.103 0.000 0.749 215 L CB -0.791 41.207 42.059 -0.102 0.000 0.893 215 L HN 0.394 nan 8.230 nan 0.000 0.432 216 I N -0.165 120.356 120.570 -0.081 0.000 2.091 216 I HA -0.374 3.795 4.170 -0.001 0.000 0.239 216 I C 2.165 178.247 176.117 -0.058 0.000 1.061 216 I CA 1.776 63.039 61.300 -0.062 0.000 1.317 216 I CB -0.490 37.496 38.000 -0.023 0.000 1.031 216 I HN 0.354 nan 8.210 nan 0.000 0.401 217 D N 0.544 120.919 120.400 -0.042 0.000 2.120 217 D HA -0.188 4.452 4.640 -0.001 0.000 0.191 217 D C 2.332 178.606 176.300 -0.042 0.000 0.994 217 D CA 1.933 55.916 54.000 -0.028 0.000 0.838 217 D CB -0.669 40.118 40.800 -0.021 0.000 0.976 217 D HN 0.215 nan 8.370 nan 0.000 0.447 218 S N 0.114 115.773 115.700 -0.069 0.000 2.392 218 S HA -0.211 4.258 4.470 -0.001 0.000 0.232 218 S C 1.979 176.489 174.600 -0.150 0.000 1.041 218 S CA 1.108 59.258 58.200 -0.083 0.000 1.026 218 S CB -0.247 62.891 63.200 -0.102 0.000 0.845 218 S HN 0.250 nan 8.310 nan 0.000 0.465 219 M N 1.018 120.457 119.600 -0.268 0.000 2.200 219 M HA 0.013 4.492 4.480 -0.001 0.000 0.265 219 M C 2.229 178.490 176.300 -0.065 0.000 1.066 219 M CA 1.076 56.061 55.300 -0.524 0.000 1.127 219 M CB -0.366 31.930 32.600 -0.506 0.000 1.379 219 M HN 0.373 nan 8.290 nan 0.000 0.420 220 A N 1.060 123.881 122.820 0.001 0.000 2.148 220 A HA -0.213 4.106 4.320 -0.001 0.000 0.222 220 A C 1.541 179.210 177.584 0.142 0.000 1.161 220 A CA 1.706 53.790 52.037 0.079 0.000 0.662 220 A CB -0.962 18.063 19.000 0.041 0.000 0.799 220 A HN 0.569 nan 8.150 nan 0.000 0.466 221 N N 0.475 119.285 118.700 0.183 0.000 2.057 221 N HA -0.121 4.618 4.740 -0.001 0.000 0.184 221 N C 1.952 177.600 175.510 0.230 0.000 1.093 221 N CA 2.000 55.170 53.050 0.200 0.000 0.902 221 N CB -0.854 37.762 38.487 0.215 0.000 1.040 221 N HN 0.532 nan 8.380 nan 0.000 0.435 222 S N -0.014 115.851 115.700 0.275 0.000 2.607 222 S HA 0.090 4.559 4.470 -0.001 0.000 0.224 222 S C -0.080 174.462 174.600 -0.096 0.000 0.969 222 S CA 0.055 58.265 58.200 0.016 0.000 0.927 222 S CB -0.601 62.505 63.200 -0.156 0.000 0.772 222 S HN 0.199 nan 8.310 nan 0.000 0.533 223 F N 0.786 120.755 119.950 0.032 0.000 2.458 223 F HA 0.759 5.285 4.527 -0.001 0.000 0.336 223 F C -0.275 175.541 175.800 0.027 0.000 1.114 223 F CA -1.618 56.400 58.000 0.030 0.000 0.987 223 F CB 1.903 40.921 39.000 0.031 0.000 1.130 223 F HN -0.196 nan 8.300 nan 0.000 0.458 224 V N 2.088 122.116 119.914 0.189 0.000 2.719 224 V HA 0.545 4.664 4.120 -0.001 0.000 0.289 224 V C 0.066 176.220 176.094 0.100 0.000 1.167 224 V CA -0.998 61.376 62.300 0.124 0.000 0.929 224 V CB 1.696 33.573 31.823 0.089 0.000 1.050 224 V HN 1.020 nan 8.190 nan 0.000 0.448 225 G N 1.770 110.630 108.800 0.101 0.000 2.539 225 G HA2 0.439 4.398 3.960 -0.001 0.000 0.258 225 G HA3 0.439 4.398 3.960 -0.001 0.000 0.258 225 G C 0.226 175.179 174.900 0.089 0.000 1.202 225 G CA -0.054 45.102 45.100 0.093 0.000 0.851 225 G HN 0.649 nan 8.290 nan 0.000 0.556 226 T N -0.580 114.031 114.554 0.095 0.000 2.946 226 T HA 0.029 4.379 4.350 -0.001 0.000 0.312 226 T C 1.464 176.236 174.700 0.121 0.000 1.066 226 T CA 0.344 62.500 62.100 0.093 0.000 1.138 226 T CB 0.174 69.106 68.868 0.107 0.000 1.014 226 T HN 0.500 nan 8.240 nan 0.000 0.544 227 R N 1.976 122.524 120.500 0.079 0.000 2.397 227 R HA 0.080 4.419 4.340 -0.001 0.000 0.241 227 R C 2.378 178.728 176.300 0.084 0.000 0.914 227 R CA 0.508 56.660 56.100 0.087 0.000 1.071 227 R CB 0.173 30.504 30.300 0.052 0.000 1.116 227 R HN 0.763 nan 8.270 nan 0.000 0.524 228 S N -0.210 115.500 115.700 0.017 0.000 2.500 228 S HA -0.145 4.325 4.470 -0.001 0.000 0.239 228 S C 1.069 175.624 174.600 -0.075 0.000 0.989 228 S CA 0.902 59.031 58.200 -0.117 0.000 0.951 228 S CB -0.244 62.659 63.200 -0.494 0.000 0.759 228 S HN 0.386 nan 8.310 nan 0.000 0.523 229 Y N 0.662 121.104 120.300 0.237 0.000 2.467 229 Y HA 0.487 5.037 4.550 -0.001 0.000 0.250 229 Y C 0.914 177.023 175.900 0.349 0.000 1.155 229 Y CA -0.721 57.569 58.100 0.316 0.000 1.249 229 Y CB -0.133 38.462 38.460 0.225 0.000 1.146 229 Y HN 0.188 nan 8.280 nan 0.000 0.524 230 M N 1.012 120.799 119.600 0.312 0.000 2.238 230 M HA 0.128 4.607 4.480 -0.001 0.000 0.347 230 M C 0.730 176.981 176.300 -0.082 0.000 1.173 230 M CA -0.192 55.199 55.300 0.150 0.000 1.147 230 M CB 0.714 33.347 32.600 0.054 0.000 1.547 230 M HN 0.199 nan 8.290 nan 0.000 0.455 231 S N 3.239 118.757 115.700 -0.303 0.000 2.584 231 S HA 0.188 4.658 4.470 -0.001 0.000 0.270 231 S C -1.775 172.419 174.600 -0.675 0.000 1.346 231 S CA -1.145 56.480 58.200 -0.959 0.000 1.018 231 S CB 0.155 63.055 63.200 -0.499 0.000 0.899 231 S HN 0.534 nan 8.310 nan 0.000 0.542 232 P HA -0.199 nan 4.420 nan 0.000 0.216 232 P C 1.496 178.632 177.300 -0.273 0.000 1.150 232 P CA 1.480 64.297 63.100 -0.471 0.000 0.837 232 P CB -0.096 31.316 31.700 -0.481 0.000 0.786 233 E N 0.962 121.016 120.200 -0.244 0.000 2.106 233 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 233 E C 2.085 178.630 176.600 -0.091 0.000 0.984 233 E CA 0.919 57.255 56.400 -0.107 0.000 0.806 233 E CB -0.763 28.930 29.700 -0.012 0.000 0.750 233 E HN 0.222 nan 8.360 nan 0.000 0.458 234 R N 0.276 120.699 120.500 -0.128 0.000 2.115 234 R HA 0.104 4.443 4.340 -0.001 0.000 0.230 234 R C 2.552 178.761 176.300 -0.152 0.000 1.111 234 R CA 0.794 56.793 56.100 -0.168 0.000 0.976 234 R CB -0.169 30.021 30.300 -0.184 0.000 0.870 234 R HN 0.232 nan 8.270 nan 0.000 0.445 235 L N 0.205 121.346 121.223 -0.136 0.000 2.478 235 L HA -0.082 4.257 4.340 -0.001 0.000 0.223 235 L C 1.625 178.449 176.870 -0.078 0.000 1.140 235 L CA 0.925 55.708 54.840 -0.096 0.000 0.842 235 L CB 0.014 42.019 42.059 -0.090 0.000 0.953 235 L HN 0.186 nan 8.230 nan 0.000 0.452 236 Q N -0.663 119.086 119.800 -0.085 0.000 2.219 236 Q HA 0.152 4.491 4.340 -0.001 0.000 0.209 236 Q C 1.261 177.230 176.000 -0.051 0.000 0.854 236 Q CA 0.387 56.153 55.803 -0.061 0.000 0.960 236 Q CB 0.960 29.662 28.738 -0.061 0.000 1.116 236 Q HN 0.480 nan 8.270 nan 0.000 0.500 237 G N 1.192 109.951 108.800 -0.068 0.000 2.180 237 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.263 237 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.263 237 G C 0.536 175.417 174.900 -0.032 0.000 0.989 237 G CA 1.047 46.110 45.100 -0.062 0.000 0.692 237 G HN 0.376 nan 8.290 nan 0.000 0.526 238 T N -1.012 113.530 114.554 -0.019 0.000 4.510 238 T HA 0.349 4.698 4.350 -0.001 0.000 0.300 238 T C 0.792 175.537 174.700 0.075 0.000 1.079 238 T CA 0.207 62.322 62.100 0.025 0.000 1.123 238 T CB -0.012 68.871 68.868 0.025 0.000 2.102 238 T HN 0.579 nan 8.240 nan 0.000 0.438 239 H N 0.367 119.445 119.070 0.013 0.000 3.173 239 H HA -0.037 4.518 4.556 -0.001 0.000 0.311 239 H C -0.917 174.486 175.328 0.125 0.000 0.972 239 H CA 0.594 56.673 56.048 0.052 0.000 1.384 239 H CB -0.244 29.533 29.762 0.025 0.000 1.349 239 H HN 0.553 nan 8.280 nan 0.000 0.582 240 Y N 6.131 126.145 120.300 -0.476 0.000 2.609 240 Y HA 0.307 4.856 4.550 -0.001 0.000 0.350 240 Y C -1.066 174.613 175.900 -0.369 0.000 1.050 240 Y CA -0.155 57.775 58.100 -0.283 0.000 1.290 240 Y CB 0.329 38.708 38.460 -0.135 0.000 1.094 240 Y HN 0.844 nan 8.280 nan 0.000 0.583 241 S N 1.511 117.101 115.700 -0.183 0.000 2.880 241 S HA 0.197 4.667 4.470 -0.001 0.000 0.308 241 S C 0.110 174.762 174.600 0.087 0.000 1.195 241 S CA -0.117 58.001 58.200 -0.137 0.000 0.866 241 S CB 1.012 64.107 63.200 -0.176 0.000 1.254 241 S HN 0.367 nan 8.310 nan 0.000 0.571 242 V N 1.704 121.662 119.914 0.073 0.000 2.568 242 V HA -0.137 3.982 4.120 -0.001 0.000 0.253 242 V C 2.369 178.553 176.094 0.150 0.000 1.072 242 V CA 2.370 64.728 62.300 0.098 0.000 1.084 242 V CB -1.046 30.811 31.823 0.057 0.000 0.676 242 V HN 0.776 nan 8.190 nan 0.000 0.469 243 Q N -0.231 119.700 119.800 0.218 0.000 2.181 243 Q HA -0.189 4.151 4.340 -0.001 0.000 0.205 243 Q C 2.483 178.609 176.000 0.209 0.000 0.980 243 Q CA 2.002 57.920 55.803 0.192 0.000 0.862 243 Q CB -0.810 28.029 28.738 0.168 0.000 0.905 243 Q HN 0.705 nan 8.270 nan 0.000 0.429 244 S N 0.691 116.553 115.700 0.270 0.000 2.399 244 S HA -0.137 4.333 4.470 -0.001 0.000 0.231 244 S C 1.225 175.976 174.600 0.252 0.000 1.022 244 S CA 1.150 59.499 58.200 0.250 0.000 0.983 244 S CB 0.026 63.386 63.200 0.267 0.000 0.803 244 S HN 0.248 nan 8.310 nan 0.000 0.480 245 D N 1.008 121.535 120.400 0.211 0.000 2.224 245 D HA 0.049 4.689 4.640 -0.001 0.000 0.205 245 D C 1.772 178.154 176.300 0.137 0.000 0.965 245 D CA 0.687 54.790 54.000 0.173 0.000 0.852 245 D CB -0.240 40.645 40.800 0.142 0.000 0.947 245 D HN 0.461 nan 8.370 nan 0.000 0.494 246 I N 0.381 121.028 120.570 0.128 0.000 2.315 246 I HA -0.186 3.984 4.170 -0.001 0.000 0.248 246 I C 2.428 178.589 176.117 0.073 0.000 1.117 246 I CA 0.592 61.930 61.300 0.062 0.000 1.404 246 I CB -0.086 37.930 38.000 0.027 0.000 1.071 246 I HN 0.188 nan 8.210 nan 0.000 0.419 247 W N 1.889 123.180 121.300 -0.014 0.000 2.355 247 W HA -0.182 4.478 4.660 -0.000 0.000 0.309 247 W C 2.378 178.908 176.519 0.018 0.000 1.206 247 W CA 1.630 58.966 57.345 -0.016 0.000 1.284 247 W CB -0.521 28.944 29.460 0.008 0.000 1.145 247 W HN 0.047 nan 8.180 nan 0.000 0.502 248 S N 1.309 117.211 115.700 0.336 0.000 2.368 248 S HA -0.280 4.190 4.470 -0.001 0.000 0.225 248 S C 1.932 176.566 174.600 0.057 0.000 1.030 248 S CA 1.912 60.269 58.200 0.262 0.000 0.999 248 S CB -0.698 62.664 63.200 0.270 0.000 0.844 248 S HN 0.424 nan 8.310 nan 0.000 0.459 249 M N 1.567 121.173 119.600 0.011 0.000 2.086 249 M HA -0.076 4.403 4.480 -0.001 0.000 0.261 249 M C 2.164 178.421 176.300 -0.072 0.000 1.067 249 M CA 1.881 57.166 55.300 -0.025 0.000 1.116 249 M CB -0.773 31.824 32.600 -0.005 0.000 1.348 249 M HN 0.383 nan 8.290 nan 0.000 0.407 250 G N 0.823 109.519 108.800 -0.173 0.000 2.440 250 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.218 250 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.218 250 G C 1.321 176.025 174.900 -0.327 0.000 1.154 250 G CA 1.081 46.008 45.100 -0.288 0.000 0.767 250 G HN 0.461 nan 8.290 nan 0.000 0.552 251 L N 1.092 122.081 121.223 -0.391 0.000 2.056 251 L HA 0.054 4.393 4.340 -0.001 0.000 0.207 251 L C 2.925 179.757 176.870 -0.063 0.000 1.078 251 L CA 2.216 56.862 54.840 -0.322 0.000 0.749 251 L CB -0.649 41.230 42.059 -0.301 0.000 0.901 251 L HN 0.172 nan 8.230 nan 0.000 0.433 252 S N -0.434 115.291 115.700 0.043 0.000 2.368 252 S HA -0.148 4.321 4.470 -0.001 0.000 0.225 252 S C 1.941 176.564 174.600 0.038 0.000 1.030 252 S CA 1.596 59.847 58.200 0.084 0.000 0.999 252 S CB -0.449 62.746 63.200 -0.010 0.000 0.844 252 S HN 0.438 nan 8.310 nan 0.000 0.459 253 L N 0.978 122.202 121.223 0.001 0.000 2.046 253 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 253 L C 2.343 179.199 176.870 -0.024 0.000 1.077 253 L CA 0.857 55.722 54.840 0.041 0.000 0.747 253 L CB -0.683 41.438 42.059 0.103 0.000 0.896 253 L HN 0.197 nan 8.230 nan 0.000 0.432 254 V N -0.061 119.766 119.914 -0.145 0.000 2.295 254 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 254 V C 2.485 178.526 176.094 -0.088 0.000 1.049 254 V CA 2.072 64.245 62.300 -0.212 0.000 1.024 254 V CB -0.504 31.144 31.823 -0.291 0.000 0.648 254 V HN 0.532 nan 8.190 nan 0.000 0.447 255 E N -0.024 120.157 120.200 -0.033 0.000 2.058 255 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 255 E C 2.235 178.891 176.600 0.093 0.000 0.997 255 E CA 1.884 58.313 56.400 0.048 0.000 0.801 255 E CB -0.188 29.601 29.700 0.148 0.000 0.746 255 E HN 0.558 nan 8.360 nan 0.000 0.450 256 M N 0.123 119.782 119.600 0.098 0.000 2.229 256 M HA -0.093 4.386 4.480 -0.001 0.000 0.264 256 M C 2.426 178.821 176.300 0.159 0.000 1.063 256 M CA 1.327 56.702 55.300 0.126 0.000 1.114 256 M CB -0.088 32.579 32.600 0.113 0.000 1.387 256 M HN 0.234 nan 8.290 nan 0.000 0.420 257 A N 0.178 123.082 122.820 0.140 0.000 1.898 257 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 257 A C 2.111 179.940 177.584 0.409 0.000 1.181 257 A CA 1.801 53.972 52.037 0.224 0.000 0.620 257 A CB -0.829 18.102 19.000 -0.115 0.000 0.819 257 A HN 0.433 nan 8.150 nan 0.000 0.442 258 V N -4.121 115.964 119.914 0.285 0.000 3.354 258 V HA 0.502 4.622 4.120 -0.001 0.000 0.258 258 V C 1.428 177.633 176.094 0.185 0.000 1.159 258 V CA 0.967 63.499 62.300 0.387 0.000 1.125 258 V CB -0.635 31.382 31.823 0.323 0.000 0.774 258 V HN 1.578 nan 8.190 nan 0.000 0.464 259 G N 1.331 110.216 108.800 0.143 0.000 2.137 259 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.237 259 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.237 259 G C 0.168 175.117 174.900 0.081 0.000 1.002 259 G CA 0.405 45.563 45.100 0.096 0.000 0.702 259 G HN 1.232 nan 8.290 nan 0.000 0.515 260 R N -2.007 118.548 120.500 0.091 0.000 2.604 260 R HA 0.475 4.815 4.340 -0.001 0.000 0.261 260 R C -0.492 175.870 176.300 0.104 0.000 1.080 260 R CA -1.110 55.046 56.100 0.094 0.000 0.917 260 R CB 0.572 30.910 30.300 0.064 0.000 1.252 260 R HN 0.578 nan 8.270 nan 0.000 0.456 261 Y N 5.242 125.549 120.300 0.011 0.000 2.729 261 Y HA 0.098 4.647 4.550 -0.001 0.000 0.331 261 Y C -1.586 174.282 175.900 -0.054 0.000 1.208 261 Y CA -1.127 56.958 58.100 -0.024 0.000 1.521 261 Y CB 0.921 39.343 38.460 -0.064 0.000 1.233 261 Y HN 0.536 nan 8.280 nan 0.000 0.539 262 P HA 0.035 nan 4.420 nan 0.000 0.247 262 P C -0.560 176.502 177.300 -0.396 0.000 1.225 262 P CA 0.984 63.870 63.100 -0.357 0.000 0.768 262 P CB -0.038 31.469 31.700 -0.321 0.000 1.020 263 I N 2.267 122.508 120.570 -0.548 0.000 2.418 263 I HA 0.340 4.509 4.170 -0.001 0.000 0.287 263 I C -2.276 173.719 176.117 -0.203 0.000 1.008 263 I CA -2.834 58.248 61.300 -0.363 0.000 1.104 263 I CB 2.559 40.369 38.000 -0.316 0.000 1.264 263 I HN -0.217 nan 8.210 nan 0.000 0.438 264 P HA 0.395 nan 4.420 nan 0.000 0.278 264 P C -2.712 174.461 177.300 -0.213 0.000 1.266 264 P CA -1.931 60.873 63.100 -0.493 0.000 0.807 264 P CB -0.240 31.103 31.700 -0.595 0.000 1.094 265 P HA 0.134 nan 4.420 nan 0.000 0.267 265 P C -2.335 174.946 177.300 -0.031 0.000 1.201 265 P CA -0.432 62.636 63.100 -0.054 0.000 0.775 265 P CB -1.369 30.332 31.700 0.002 0.000 0.854 266 P HA 0.162 nan 4.420 nan 0.000 0.280 266 P C -0.305 177.009 177.300 0.023 0.000 1.244 266 P CA 0.010 63.118 63.100 0.014 0.000 0.784 266 P CB 0.423 32.151 31.700 0.047 0.000 0.913 267 D N 1.205 121.618 120.400 0.022 0.000 2.349 267 D HA 0.035 4.674 4.640 -0.001 0.000 0.239 267 D C 1.395 177.715 176.300 0.033 0.000 1.315 267 D CA -0.105 53.910 54.000 0.025 0.000 0.937 267 D CB 0.377 41.190 40.800 0.021 0.000 1.133 267 D HN 0.269 nan 8.370 nan 0.000 0.489 268 A N -0.029 122.809 122.820 0.029 0.000 2.066 268 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 268 A C 1.905 179.511 177.584 0.037 0.000 1.157 268 A CA 1.266 53.323 52.037 0.033 0.000 0.670 268 A CB -0.286 18.728 19.000 0.024 0.000 0.804 268 A HN 0.513 nan 8.150 nan 0.000 0.453 269 K N 0.466 120.885 120.400 0.031 0.000 2.007 269 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 269 K C 1.886 178.507 176.600 0.035 0.000 1.047 269 K CA 1.481 57.785 56.287 0.029 0.000 0.937 269 K CB -0.198 32.315 32.500 0.021 0.000 0.718 269 K HN 0.658 nan 8.250 nan 0.000 0.438 270 E N 0.979 121.201 120.200 0.037 0.000 2.077 270 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 270 E C 2.262 178.905 176.600 0.071 0.000 0.989 270 E CA 1.048 57.472 56.400 0.041 0.000 0.800 270 E CB -0.406 29.316 29.700 0.036 0.000 0.746 270 E HN 0.283 nan 8.360 nan 0.000 0.452 271 L N 1.329 122.615 121.223 0.104 0.000 2.042 271 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 271 L C 2.855 179.840 176.870 0.191 0.000 1.076 271 L CA 1.509 56.462 54.840 0.189 0.000 0.749 271 L CB -0.408 41.740 42.059 0.148 0.000 0.893 271 L HN 0.251 nan 8.230 nan 0.000 0.432 272 E N 0.365 120.630 120.200 0.108 0.000 2.204 272 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 272 E C 2.101 178.740 176.600 0.065 0.000 0.989 272 E CA 0.895 57.346 56.400 0.086 0.000 0.824 272 E CB 0.129 29.860 29.700 0.053 0.000 0.756 272 E HN 0.539 nan 8.360 nan 0.000 0.477 273 L N -0.047 121.202 121.223 0.043 0.000 2.529 273 L HA 0.070 4.410 4.340 -0.001 0.000 0.223 273 L C 2.330 179.176 176.870 -0.041 0.000 1.113 273 L CA 0.068 54.911 54.840 0.006 0.000 0.861 273 L CB -0.038 42.021 42.059 -0.000 0.000 1.012 273 L HN 0.218 nan 8.230 nan 0.000 0.461 274 M N -1.214 118.354 119.600 -0.054 0.000 2.216 274 M HA -0.021 4.458 4.480 -0.001 0.000 0.264 274 M C 0.948 176.938 176.300 -0.516 0.000 1.080 274 M CA 1.844 56.966 55.300 -0.296 0.000 1.153 274 M CB 0.084 32.497 32.600 -0.311 0.000 1.356 274 M HN 0.062 nan 8.290 nan 0.000 0.432 275 F N -0.759 119.198 119.950 0.012 0.000 2.688 275 F HA 0.442 4.969 4.527 -0.001 0.000 0.310 275 F C 1.441 177.233 175.800 -0.013 0.000 1.098 275 F CA 0.046 58.040 58.000 -0.009 0.000 1.228 275 F CB 0.011 38.992 39.000 -0.032 0.000 1.042 275 F HN 0.313 nan 8.300 nan 0.000 0.557 276 G N 0.330 109.202 108.800 0.120 0.000 2.196 276 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.268 276 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.268 276 G C 0.207 175.156 174.900 0.081 0.000 0.975 276 G CA 0.335 45.480 45.100 0.075 0.000 0.648 276 G HN 0.977 nan 8.290 nan 0.000 0.538 308 M N 2.164 121.705 119.600 -0.097 0.000 2.217 308 M HA 0.536 5.015 4.480 -0.001 0.000 0.352 308 M C 0.417 176.588 176.300 -0.216 0.000 1.376 308 M CA -0.010 55.211 55.300 -0.133 0.000 1.107 308 M CB 0.650 33.176 32.600 -0.123 0.000 1.723 308 M HN 0.613 nan 8.290 nan 0.000 0.461 309 A N 4.214 126.831 122.820 -0.338 0.000 2.445 309 A HA 0.114 4.433 4.320 -0.001 0.000 0.242 309 A C 0.888 178.090 177.584 -0.638 0.000 1.075 309 A CA -0.474 51.195 52.037 -0.613 0.000 0.777 309 A CB 0.137 18.437 19.000 -1.166 0.000 1.013 309 A HN 1.028 nan 8.150 nan 0.000 0.493 310 I N 1.437 121.696 120.570 -0.519 0.000 2.185 310 I HA -0.310 3.860 4.170 -0.001 0.000 0.246 310 I C 1.869 177.865 176.117 -0.202 0.000 1.088 310 I CA 2.414 63.546 61.300 -0.280 0.000 1.347 310 I CB -0.683 37.241 38.000 -0.127 0.000 1.041 310 I HN 0.739 nan 8.210 nan 0.000 0.415 311 F N 0.279 120.231 119.950 0.003 0.000 2.234 311 F HA -0.042 4.485 4.527 -0.001 0.000 0.299 311 F C 2.153 177.970 175.800 0.029 0.000 1.087 311 F CA 1.236 59.243 58.000 0.012 0.000 1.340 311 F CB -1.620 37.385 39.000 0.008 0.000 1.031 311 F HN 0.135 nan 8.300 nan 0.000 0.500 312 E N 1.198 121.348 120.200 -0.083 0.000 2.107 312 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 312 E C 2.310 178.948 176.600 0.064 0.000 0.982 312 E CA 0.904 57.331 56.400 0.044 0.000 0.809 312 E CB -0.361 29.316 29.700 -0.040 0.000 0.756 312 E HN 0.468 nan 8.360 nan 0.000 0.459 313 L N 1.047 122.256 121.223 -0.024 0.000 2.012 313 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 313 L C 2.304 179.241 176.870 0.112 0.000 1.073 313 L CA 1.236 56.093 54.840 0.028 0.000 0.748 313 L CB -0.152 41.880 42.059 -0.045 0.000 0.891 313 L HN 0.221 nan 8.230 nan 0.000 0.431 314 L N -0.669 120.602 121.223 0.080 0.000 2.083 314 L HA -0.258 4.082 4.340 -0.001 0.000 0.209 314 L C 2.156 179.084 176.870 0.096 0.000 1.083 314 L CA 1.679 56.571 54.840 0.087 0.000 0.752 314 L CB -0.705 41.395 42.059 0.069 0.000 0.899 314 L HN 0.368 nan 8.230 nan 0.000 0.433 315 D N -0.664 119.805 120.400 0.115 0.000 2.117 315 D HA -0.256 4.383 4.640 -0.001 0.000 0.198 315 D C 2.130 178.491 176.300 0.102 0.000 0.982 315 D CA 0.978 55.034 54.000 0.094 0.000 0.828 315 D CB -0.058 40.805 40.800 0.105 0.000 0.967 315 D HN 0.226 nan 8.370 nan 0.000 0.464 316 Y N 0.840 121.159 120.300 0.031 0.000 2.128 316 Y HA -0.189 4.361 4.550 -0.001 0.000 0.284 316 Y C 2.055 177.977 175.900 0.036 0.000 1.154 316 Y CA 1.663 59.782 58.100 0.031 0.000 1.149 316 Y CB -0.337 38.144 38.460 0.034 0.000 0.976 316 Y HN 0.053 nan 8.280 nan 0.000 0.505 317 I N -1.243 119.505 120.570 0.297 0.000 2.208 317 I HA -0.352 3.817 4.170 -0.001 0.000 0.245 317 I C 2.173 178.319 176.117 0.049 0.000 1.097 317 I CA 1.453 62.883 61.300 0.216 0.000 1.363 317 I CB -0.520 37.592 38.000 0.186 0.000 1.051 317 I HN 0.085 nan 8.210 nan 0.000 0.413 318 V N 0.806 120.719 119.914 -0.002 0.000 2.453 318 V HA -0.180 3.940 4.120 -0.001 0.000 0.247 318 V C 1.823 177.877 176.094 -0.066 0.000 1.048 318 V CA 1.707 63.971 62.300 -0.062 0.000 1.049 318 V CB -0.608 31.184 31.823 -0.052 0.000 0.672 318 V HN 0.461 nan 8.190 nan 0.000 0.457 319 N N -1.001 117.655 118.700 -0.074 0.000 2.388 319 N HA 0.060 4.800 4.740 -0.001 0.000 0.176 319 N C 0.698 176.112 175.510 -0.160 0.000 1.062 319 N CA 0.301 53.287 53.050 -0.107 0.000 0.895 319 N CB 0.399 38.825 38.487 -0.102 0.000 1.018 319 N HN 0.434 nan 8.380 nan 0.000 0.456 320 E N 0.908 120.968 120.200 -0.232 0.000 2.239 320 E HA 0.442 4.792 4.350 -0.001 0.000 0.261 320 E C -2.301 174.244 176.600 -0.093 0.000 1.016 320 E CA -2.160 54.069 56.400 -0.286 0.000 0.882 320 E CB 0.224 29.468 29.700 -0.761 0.000 1.190 320 E HN -0.062 nan 8.360 nan 0.000 0.415 321 P HA 0.139 nan 4.420 nan 0.000 0.271 321 P C -2.307 175.040 177.300 0.078 0.000 1.218 321 P CA -0.862 62.245 63.100 0.012 0.000 0.780 321 P CB -0.294 31.404 31.700 -0.004 0.000 0.901 322 P HA 0.158 nan 4.420 nan 0.000 0.269 322 P C -2.354 174.937 177.300 -0.014 0.000 1.215 322 P CA -1.110 62.055 63.100 0.109 0.000 0.780 322 P CB -0.786 30.969 31.700 0.092 0.000 0.898 323 P HA 0.203 nan 4.420 nan 0.000 0.273 323 P C -0.497 176.688 177.300 -0.193 0.000 1.250 323 P CA 0.007 63.025 63.100 -0.138 0.000 0.793 323 P CB 0.685 32.256 31.700 -0.215 0.000 1.011 324 K N -0.313 119.977 120.400 -0.183 0.000 2.555 324 K HA 0.491 4.810 4.320 -0.001 0.000 0.279 324 K C -0.917 175.546 176.600 -0.228 0.000 0.986 324 K CA -1.048 55.107 56.287 -0.219 0.000 0.880 324 K CB 0.820 33.223 32.500 -0.162 0.000 1.474 324 K HN 0.193 nan 8.250 nan 0.000 0.433 325 L N 1.752 122.793 121.223 -0.303 0.000 2.436 325 L HA 0.346 4.686 4.340 -0.001 0.000 0.265 325 L C -1.872 174.916 176.870 -0.137 0.000 1.168 325 L CA -1.957 52.703 54.840 -0.301 0.000 0.815 325 L CB 0.426 42.154 42.059 -0.550 0.000 1.109 325 L HN 0.563 nan 8.230 nan 0.000 0.462 326 P HA 0.080 nan 4.420 nan 0.000 0.271 326 P C -0.814 176.466 177.300 -0.032 0.000 1.218 326 P CA -0.450 62.615 63.100 -0.059 0.000 0.780 326 P CB 0.947 32.562 31.700 -0.141 0.000 0.901 327 S N 0.132 115.800 115.700 -0.053 0.000 2.652 327 S HA 0.566 5.035 4.470 -0.001 0.000 0.270 327 S C 1.230 175.788 174.600 -0.070 0.000 1.243 327 S CA 0.278 58.454 58.200 -0.040 0.000 0.999 327 S CB 0.697 63.876 63.200 -0.035 0.000 0.973 327 S HN 0.896 nan 8.310 nan 0.000 0.544 328 G N -0.068 108.698 108.800 -0.057 0.000 2.579 328 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.222 328 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.222 328 G C 0.862 175.680 174.900 -0.136 0.000 1.201 328 G CA 0.831 45.884 45.100 -0.079 0.000 0.710 328 G HN 1.846 nan 8.290 nan 0.000 0.516 329 V N -2.227 117.531 119.914 -0.259 0.000 3.354 329 V HA 0.644 4.763 4.120 -0.001 0.000 0.258 329 V C 1.054 176.779 176.094 -0.615 0.000 1.159 329 V CA 0.806 62.819 62.300 -0.478 0.000 1.125 329 V CB -0.449 30.927 31.823 -0.744 0.000 0.774 329 V HN 0.326 nan 8.190 nan 0.000 0.464 330 F N 1.422 121.330 119.950 -0.070 0.000 2.538 330 F HA 0.698 5.225 4.527 -0.001 0.000 0.325 330 F C 0.873 176.699 175.800 0.043 0.000 1.066 330 F CA -0.626 57.396 58.000 0.036 0.000 0.946 330 F CB 1.751 40.787 39.000 0.060 0.000 1.199 330 F HN 0.034 nan 8.300 nan 0.000 0.473 331 S N 1.857 117.736 115.700 0.298 0.000 2.579 331 S HA 0.176 4.646 4.470 -0.001 0.000 0.275 331 S C 0.981 175.683 174.600 0.171 0.000 1.345 331 S CA -0.592 57.724 58.200 0.194 0.000 1.031 331 S CB 0.498 63.821 63.200 0.205 0.000 0.892 331 S HN 0.711 nan 8.310 nan 0.000 0.529 332 L N 1.179 122.470 121.223 0.114 0.000 2.131 332 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 332 L C 2.768 179.706 176.870 0.114 0.000 1.092 332 L CA 1.436 56.326 54.840 0.082 0.000 0.759 332 L CB -0.575 41.519 42.059 0.059 0.000 0.903 332 L HN 0.813 nan 8.230 nan 0.000 0.435 333 E N -0.540 119.765 120.200 0.174 0.000 2.106 333 E HA -0.232 4.118 4.350 -0.001 0.000 0.192 333 E C 1.993 178.745 176.600 0.253 0.000 0.984 333 E CA 1.065 57.628 56.400 0.271 0.000 0.806 333 E CB -0.092 29.797 29.700 0.314 0.000 0.750 333 E HN 0.319 nan 8.360 nan 0.000 0.458 334 F N 2.206 122.081 119.950 -0.125 0.000 2.146 334 F HA -0.140 4.387 4.527 -0.001 0.000 0.298 334 F C 2.038 177.614 175.800 -0.372 0.000 1.096 334 F CA 1.512 59.127 58.000 -0.641 0.000 1.275 334 F CB -0.390 38.296 39.000 -0.524 0.000 1.008 334 F HN -0.068 nan 8.300 nan 0.000 0.480 335 Q N -0.448 119.206 119.800 -0.245 0.000 2.096 335 Q HA -0.254 4.085 4.340 -0.001 0.000 0.204 335 Q C 1.880 177.753 176.000 -0.212 0.000 0.982 335 Q CA 1.987 57.597 55.803 -0.321 0.000 0.850 335 Q CB -0.451 28.194 28.738 -0.155 0.000 0.901 335 Q HN 0.453 nan 8.270 nan 0.000 0.422 336 D N -0.067 120.308 120.400 -0.041 0.000 2.117 336 D HA -0.178 4.462 4.640 -0.001 0.000 0.197 336 D C 1.487 177.788 176.300 0.001 0.000 0.987 336 D CA 0.777 54.810 54.000 0.055 0.000 0.829 336 D CB -0.091 40.837 40.800 0.214 0.000 0.961 336 D HN 0.174 nan 8.370 nan 0.000 0.460 337 F N 0.759 120.533 119.950 -0.294 0.000 2.069 337 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 337 F C 2.249 177.796 175.800 -0.421 0.000 1.113 337 F CA 2.090 59.707 58.000 -0.639 0.000 1.214 337 F CB -0.659 37.968 39.000 -0.622 0.000 0.978 337 F HN 0.026 nan 8.300 nan 0.000 0.474 338 V N -0.693 118.987 119.914 -0.391 0.000 2.407 338 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 338 V C 2.131 177.975 176.094 -0.416 0.000 1.055 338 V CA 2.211 64.225 62.300 -0.476 0.000 1.049 338 V CB -1.242 30.239 31.823 -0.570 0.000 0.662 338 V HN 0.338 nan 8.190 nan 0.000 0.455 339 N N 1.251 119.758 118.700 -0.323 0.000 2.104 339 N HA -0.145 4.595 4.740 -0.001 0.000 0.190 339 N C 1.818 177.208 175.510 -0.200 0.000 1.024 339 N CA 2.073 54.987 53.050 -0.227 0.000 0.853 339 N CB -0.469 37.929 38.487 -0.149 0.000 1.008 339 N HN 0.608 nan 8.380 nan 0.000 0.424 340 K N -0.399 119.868 120.400 -0.221 0.000 2.288 340 K HA 0.073 4.392 4.320 -0.001 0.000 0.201 340 K C 1.769 178.231 176.600 -0.230 0.000 1.048 340 K CA 0.464 56.642 56.287 -0.181 0.000 0.956 340 K CB 0.037 32.455 32.500 -0.136 0.000 0.746 340 K HN 0.214 nan 8.250 nan 0.000 0.461 341 C N 0.310 119.395 119.300 -0.358 0.000 2.485 341 C HA 0.093 4.553 4.460 -0.001 0.000 0.277 341 C C 1.897 176.775 174.990 -0.187 0.000 1.376 341 C CA 0.257 59.084 59.018 -0.319 0.000 1.759 341 C CB -0.340 27.123 27.740 -0.463 0.000 1.970 341 C HN 0.379 nan 8.230 nan 0.000 0.509 342 L N 0.356 121.437 121.223 -0.236 0.000 2.628 342 L HA 0.272 4.611 4.340 -0.001 0.000 0.229 342 L C 0.212 177.140 176.870 0.097 0.000 1.137 342 L CA 0.051 54.758 54.840 -0.222 0.000 0.909 342 L CB -0.222 41.555 42.059 -0.471 0.000 1.137 342 L HN 0.255 nan 8.230 nan 0.000 0.470 343 I N 1.090 121.700 120.570 0.066 0.000 2.662 343 I HA -0.103 4.067 4.170 -0.001 0.000 0.285 343 I C 1.453 177.666 176.117 0.159 0.000 1.161 343 I CA 0.138 61.486 61.300 0.080 0.000 1.415 343 I CB 0.632 38.639 38.000 0.012 0.000 1.385 343 I HN 0.200 nan 8.210 nan 0.000 0.552 344 K N 3.846 124.333 120.400 0.144 0.000 2.044 344 K HA -0.195 4.125 4.320 -0.001 0.000 0.210 344 K C 0.879 177.457 176.600 -0.037 0.000 1.049 344 K CA 1.119 57.438 56.287 0.053 0.000 0.927 344 K CB -0.426 32.081 32.500 0.011 0.000 0.713 344 K HN 0.542 nan 8.250 nan 0.000 0.443 345 N N 2.402 121.083 118.700 -0.031 0.000 2.399 345 N HA 0.001 4.740 4.740 -0.001 0.000 0.259 345 N C -1.841 173.612 175.510 -0.096 0.000 1.160 345 N CA -1.810 51.200 53.050 -0.066 0.000 0.946 345 N CB 1.058 39.516 38.487 -0.048 0.000 1.156 345 N HN -0.112 nan 8.380 nan 0.000 0.489 346 P HA -0.177 nan 4.420 nan 0.000 0.218 346 P C 0.689 177.835 177.300 -0.257 0.000 1.146 346 P CA 1.089 64.004 63.100 -0.307 0.000 0.813 346 P CB 0.212 31.465 31.700 -0.744 0.000 0.778 347 A N 0.396 123.109 122.820 -0.178 0.000 1.897 347 A HA -0.142 4.178 4.320 -0.001 0.000 0.215 347 A C 2.196 179.743 177.584 -0.062 0.000 1.181 347 A CA 1.283 53.260 52.037 -0.101 0.000 0.620 347 A CB -1.000 17.962 19.000 -0.063 0.000 0.821 347 A HN 0.161 nan 8.150 nan 0.000 0.443 348 E N -0.572 119.595 120.200 -0.054 0.000 2.216 348 E HA -0.031 4.318 4.350 -0.001 0.000 0.192 348 E C 1.126 177.707 176.600 -0.031 0.000 0.988 348 E CA -0.202 56.178 56.400 -0.033 0.000 0.834 348 E CB -0.010 29.674 29.700 -0.026 0.000 0.772 348 E HN 0.459 nan 8.360 nan 0.000 0.479 349 R N 1.253 121.730 120.500 -0.039 0.000 2.640 349 R HA 0.118 4.457 4.340 -0.001 0.000 0.270 349 R C -0.332 175.948 176.300 -0.033 0.000 1.024 349 R CA -0.077 56.004 56.100 -0.031 0.000 1.085 349 R CB 0.442 30.733 30.300 -0.016 0.000 0.963 349 R HN -0.015 nan 8.270 nan 0.000 0.426 350 A N 3.403 126.196 122.820 -0.045 0.000 2.466 350 A HA 0.058 4.377 4.320 -0.001 0.000 0.238 350 A C -0.395 177.175 177.584 -0.022 0.000 1.074 350 A CA -0.097 51.921 52.037 -0.031 0.000 0.774 350 A CB 0.182 19.152 19.000 -0.050 0.000 1.015 350 A HN 0.869 nan 8.150 nan 0.000 0.498 351 D N 0.128 120.529 120.400 0.002 0.000 2.442 351 D HA 0.383 5.023 4.640 -0.001 0.000 0.254 351 D C 0.857 177.170 176.300 0.021 0.000 1.069 351 D CA -0.725 53.283 54.000 0.014 0.000 1.017 351 D CB 0.267 41.080 40.800 0.022 0.000 1.172 351 D HN 0.243 nan 8.370 nan 0.000 0.561 352 L N -0.584 120.655 121.223 0.027 0.000 2.081 352 L HA -0.177 4.163 4.340 -0.001 0.000 0.212 352 L C 2.498 179.392 176.870 0.040 0.000 1.080 352 L CA 1.506 56.365 54.840 0.032 0.000 0.754 352 L CB -0.482 41.592 42.059 0.025 0.000 0.893 352 L HN 0.525 nan 8.230 nan 0.000 0.433 353 K N -0.130 120.290 120.400 0.033 0.000 2.097 353 K HA -0.208 4.111 4.320 -0.001 0.000 0.206 353 K C 2.146 178.777 176.600 0.051 0.000 1.049 353 K CA 1.372 57.680 56.287 0.034 0.000 0.933 353 K CB 0.049 32.563 32.500 0.024 0.000 0.717 353 K HN 0.365 nan 8.250 nan 0.000 0.442 354 Q N 0.249 120.084 119.800 0.057 0.000 2.083 354 Q HA -0.072 4.267 4.340 -0.001 0.000 0.198 354 Q C 2.180 178.266 176.000 0.142 0.000 0.969 354 Q CA 1.149 57.001 55.803 0.081 0.000 0.838 354 Q CB 0.019 28.796 28.738 0.065 0.000 0.900 354 Q HN 0.308 nan 8.270 nan 0.000 0.436 355 L N -0.214 121.092 121.223 0.138 0.000 2.083 355 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 355 L C 2.426 179.458 176.870 0.270 0.000 1.083 355 L CA 0.693 55.680 54.840 0.244 0.000 0.752 355 L CB -0.291 41.869 42.059 0.169 0.000 0.899 355 L HN 0.318 nan 8.230 nan 0.000 0.433 356 M N -0.055 119.633 119.600 0.147 0.000 2.267 356 M HA -0.127 4.352 4.480 -0.001 0.000 0.263 356 M C 1.579 177.929 176.300 0.084 0.000 1.063 356 M CA 1.493 56.845 55.300 0.088 0.000 1.090 356 M CB -0.105 32.520 32.600 0.042 0.000 1.392 356 M HN 0.206 nan 8.290 nan 0.000 0.422 357 V N -3.365 116.616 119.914 0.111 0.000 3.319 357 V HA 0.213 4.332 4.120 -0.001 0.000 0.317 357 V C 0.792 176.959 176.094 0.121 0.000 1.411 357 V CA -0.603 61.747 62.300 0.083 0.000 1.112 357 V CB -1.344 30.508 31.823 0.048 0.000 1.031 357 V HN 0.299 nan 8.190 nan 0.000 0.448 358 H N 1.213 120.357 119.070 0.124 0.000 2.871 358 H HA 0.354 4.910 4.556 -0.001 0.000 0.355 358 H C 1.549 176.956 175.328 0.132 0.000 1.092 358 H CA 0.804 56.960 56.048 0.180 0.000 1.420 358 H CB 2.069 32.059 29.762 0.380 0.000 1.400 358 H HN 0.322 nan 8.280 nan 0.000 0.604 359 A N 5.326 128.066 122.820 -0.133 0.000 1.948 359 A HA -0.264 4.056 4.320 -0.001 0.000 0.220 359 A C 2.182 179.886 177.584 0.200 0.000 1.177 359 A CA 1.642 53.688 52.037 0.015 0.000 0.636 359 A CB -0.876 18.089 19.000 -0.058 0.000 0.815 359 A HN 0.761 nan 8.150 nan 0.000 0.449 360 F N 0.536 120.691 119.950 0.341 0.000 2.171 360 F HA -0.141 4.386 4.527 -0.001 0.000 0.300 360 F C 1.904 177.633 175.800 -0.119 0.000 1.090 360 F CA 1.285 59.336 58.000 0.084 0.000 1.293 360 F CB -0.072 38.921 39.000 -0.011 0.000 1.013 360 F HN 0.149 nan 8.300 nan 0.000 0.486 361 I N 0.421 120.886 120.570 -0.174 0.000 2.286 361 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 361 I C 2.265 178.247 176.117 -0.226 0.000 1.104 361 I CA 1.190 62.298 61.300 -0.321 0.000 1.397 361 I CB -1.250 36.685 38.000 -0.107 0.000 1.072 361 I HN 0.167 nan 8.210 nan 0.000 0.417 362 K N 0.294 120.635 120.400 -0.098 0.000 2.026 362 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 362 K C 2.266 178.794 176.600 -0.119 0.000 1.048 362 K CA 1.210 57.447 56.287 -0.082 0.000 0.929 362 K CB -0.156 32.323 32.500 -0.034 0.000 0.713 362 K HN 0.189 nan 8.250 nan 0.000 0.439 363 R N 0.786 121.208 120.500 -0.131 0.000 2.070 363 R HA -0.113 4.227 4.340 -0.001 0.000 0.233 363 R C 2.274 178.441 176.300 -0.222 0.000 1.137 363 R CA 1.909 57.926 56.100 -0.138 0.000 0.945 363 R CB -0.123 30.123 30.300 -0.090 0.000 0.845 363 R HN 0.054 nan 8.270 nan 0.000 0.430 364 S N 0.906 116.370 115.700 -0.394 0.000 2.368 364 S HA -0.157 4.313 4.470 -0.001 0.000 0.225 364 S C 1.450 175.876 174.600 -0.290 0.000 1.030 364 S CA 1.384 59.318 58.200 -0.444 0.000 0.999 364 S CB -0.411 62.329 63.200 -0.767 0.000 0.844 364 S HN 0.423 nan 8.310 nan 0.000 0.459 365 D N 1.514 121.763 120.400 -0.253 0.000 2.182 365 D HA -0.049 4.591 4.640 -0.001 0.000 0.201 365 D C 1.779 178.008 176.300 -0.117 0.000 0.986 365 D CA 1.158 55.058 54.000 -0.166 0.000 0.847 365 D CB -0.165 40.555 40.800 -0.133 0.000 0.942 365 D HN 0.387 nan 8.370 nan 0.000 0.467 366 A N 0.028 122.780 122.820 -0.114 0.000 2.132 366 A HA 0.043 4.362 4.320 -0.001 0.000 0.213 366 A C 0.953 178.492 177.584 -0.075 0.000 1.154 366 A CA 0.056 52.046 52.037 -0.078 0.000 0.753 366 A CB -0.040 18.920 19.000 -0.066 0.000 0.826 366 A HN 0.160 nan 8.150 nan 0.000 0.469 367 E N 1.545 121.684 120.200 -0.101 0.000 2.338 367 E HA 0.164 4.514 4.350 -0.001 0.000 0.272 367 E C -0.671 175.890 176.600 -0.066 0.000 1.029 367 E CA -0.199 56.150 56.400 -0.086 0.000 0.872 367 E CB 0.496 30.126 29.700 -0.116 0.000 1.015 367 E HN 0.303 nan 8.360 nan 0.000 0.417 368 E N 2.803 122.979 120.200 -0.041 0.000 1.924 368 E HA 0.145 4.495 4.350 -0.001 0.000 0.261 368 E C -0.838 175.755 176.600 -0.012 0.000 1.088 368 E CA -0.205 56.182 56.400 -0.021 0.000 0.909 368 E CB 0.577 30.271 29.700 -0.010 0.000 1.112 368 E HN 0.112 nan 8.360 nan 0.000 0.425 369 V N 2.306 122.212 119.914 -0.012 0.000 2.398 369 V HA 0.057 4.177 4.120 -0.001 0.000 0.286 369 V C 0.300 176.434 176.094 0.066 0.000 1.026 369 V CA -0.827 61.478 62.300 0.009 0.000 0.868 369 V CB 1.660 33.463 31.823 -0.033 0.000 0.982 369 V HN 0.397 nan 8.190 nan 0.000 0.443 370 D N 3.466 123.918 120.400 0.086 0.000 2.558 370 D HA 0.073 4.712 4.640 -0.001 0.000 0.221 370 D C 0.793 177.202 176.300 0.183 0.000 1.143 370 D CA -0.295 53.773 54.000 0.113 0.000 1.010 370 D CB 0.062 40.912 40.800 0.084 0.000 1.068 370 D HN 0.415 nan 8.370 nan 0.000 0.511 371 F N 3.187 123.175 119.950 0.064 0.000 2.095 371 F HA -0.146 4.380 4.527 -0.001 0.000 0.298 371 F C 1.995 177.912 175.800 0.195 0.000 1.104 371 F CA 1.684 59.751 58.000 0.112 0.000 1.232 371 F CB -0.409 38.619 39.000 0.047 0.000 0.987 371 F HN 0.313 nan 8.300 nan 0.000 0.475 372 A N 0.459 123.231 122.820 -0.080 0.000 1.883 372 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 372 A C 2.553 180.056 177.584 -0.134 0.000 1.186 372 A CA 1.912 53.838 52.037 -0.186 0.000 0.624 372 A CB -1.842 17.136 19.000 -0.036 0.000 0.822 372 A HN 0.538 nan 8.150 nan 0.000 0.444 373 G N -1.623 107.163 108.800 -0.024 0.000 2.446 373 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.217 373 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.217 373 G C 1.429 176.329 174.900 -0.001 0.000 1.168 373 G CA 1.152 46.249 45.100 -0.004 0.000 0.771 373 G HN 0.732 nan 8.290 nan 0.000 0.551 374 W N 0.893 122.123 121.300 -0.118 0.000 2.355 374 W HA -0.033 4.626 4.660 -0.001 0.000 0.309 374 W C 2.226 178.649 176.519 -0.161 0.000 1.206 374 W CA 1.435 58.722 57.345 -0.096 0.000 1.284 374 W CB -0.395 29.048 29.460 -0.028 0.000 1.145 374 W HN 0.163 nan 8.180 nan 0.000 0.502 375 L N 0.889 122.005 121.223 -0.178 0.000 1.994 375 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 375 L C 2.399 179.030 176.870 -0.399 0.000 1.071 375 L CA 2.509 57.096 54.840 -0.422 0.000 0.745 375 L CB -1.457 40.283 42.059 -0.530 0.000 0.892 375 L HN 0.149 nan 8.230 nan 0.000 0.431 376 C N -0.882 118.254 119.300 -0.273 0.000 2.413 376 C HA -0.129 4.331 4.460 -0.001 0.000 0.277 376 C C 2.888 177.751 174.990 -0.211 0.000 1.265 376 C CA 1.191 60.091 59.018 -0.197 0.000 1.752 376 C CB -1.280 26.382 27.740 -0.129 0.000 1.998 376 C HN 0.660 nan 8.230 nan 0.000 0.489 377 S N 0.193 115.744 115.700 -0.248 0.000 2.387 377 S HA -0.134 4.336 4.470 -0.001 0.000 0.226 377 S C 1.888 176.302 174.600 -0.311 0.000 1.026 377 S CA 1.772 59.832 58.200 -0.234 0.000 0.972 377 S CB -0.449 62.629 63.200 -0.205 0.000 0.814 377 S HN 0.709 nan 8.310 nan 0.000 0.477 378 T N 3.026 117.271 114.554 -0.515 0.000 2.812 378 T HA 0.055 4.405 4.350 -0.001 0.000 0.264 378 T C 1.810 176.309 174.700 -0.336 0.000 1.042 378 T CA 1.314 63.078 62.100 -0.560 0.000 1.140 378 T CB -0.335 67.875 68.868 -1.096 0.000 0.870 378 T HN 0.654 nan 8.240 nan 0.000 0.445 379 I N -1.513 118.883 120.570 -0.290 0.000 3.603 379 I HA 0.474 4.644 4.170 -0.001 0.000 0.297 379 I C 1.298 177.342 176.117 -0.122 0.000 1.269 379 I CA 0.207 61.406 61.300 -0.169 0.000 1.361 379 I CB -0.274 37.648 38.000 -0.131 0.000 1.063 379 I HN 0.297 nan 8.210 nan 0.000 0.448 380 G N 2.335 111.054 108.800 -0.135 0.000 2.204 380 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.244 380 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.244 380 G C 0.368 175.225 174.900 -0.072 0.000 1.062 380 G CA 0.342 45.385 45.100 -0.095 0.000 0.798 380 G HN 0.440 nan 8.290 nan 0.000 0.496 381 L N -0.764 120.409 121.223 -0.083 0.000 2.249 381 L HA 0.340 4.680 4.340 -0.001 0.000 0.207 381 L C 1.636 178.477 176.870 -0.048 0.000 1.090 381 L CA 1.680 56.486 54.840 -0.057 0.000 0.802 381 L CB -0.182 41.840 42.059 -0.063 0.000 0.947 381 L HN 0.916 nan 8.230 nan 0.000 0.453 382 N N 0.000 118.664 118.700 -0.061 0.000 1.763 382 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 382 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 382 N CB 0.000 nan 38.487 nan 0.000 1.341 382 N HN 0.000 nan 8.380 nan 0.000 0.667