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 1tnu_1_C DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.804 175.800 0.007 0.000 0.967 55 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 55 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 56 L N 2.412 123.783 121.223 0.246 0.000 2.536 56 L HA 0.398 4.738 4.340 0.000 0.000 0.282 56 L C 0.577 177.558 176.870 0.184 0.000 1.147 56 L CA 0.194 55.120 54.840 0.143 0.000 0.936 56 L CB -0.245 41.836 42.059 0.036 0.000 1.279 56 L HN 0.322 nan 8.230 nan 0.000 0.461 57 S N 3.356 119.144 115.700 0.148 0.000 2.569 57 S HA 0.034 4.504 4.470 0.000 0.000 0.274 57 S C 1.372 176.036 174.600 0.106 0.000 1.353 57 S CA -0.211 58.050 58.200 0.103 0.000 1.023 57 S CB 0.451 63.684 63.200 0.055 0.000 0.876 57 S HN 0.722 nan 8.310 nan 0.000 0.540 58 L N 1.811 122.986 121.223 -0.080 0.000 2.465 58 L HA 0.052 4.392 4.340 0.000 0.000 0.224 58 L C 0.819 177.442 176.870 -0.412 0.000 1.145 58 L CA 0.782 55.348 54.840 -0.457 0.000 0.834 58 L CB -0.089 41.746 42.059 -0.373 0.000 0.944 58 L HN 0.631 nan 8.230 nan 0.000 0.451 59 D N -1.849 118.457 120.400 -0.156 0.000 2.433 59 D HA 0.035 4.675 4.640 0.000 0.000 0.211 59 D C 0.855 177.146 176.300 -0.016 0.000 1.114 59 D CA 0.140 54.087 54.000 -0.088 0.000 0.837 59 D CB 0.429 41.197 40.800 -0.052 0.000 0.984 59 D HN 0.009 nan 8.370 nan 0.000 0.505 60 S N 1.511 117.230 115.700 0.031 0.000 2.552 60 S HA 0.053 4.523 4.470 0.000 0.000 0.289 60 S C -1.417 173.231 174.600 0.080 0.000 1.304 60 S CA -0.823 57.418 58.200 0.068 0.000 1.063 60 S CB 1.589 64.853 63.200 0.105 0.000 0.848 60 S HN -0.195 nan 8.310 nan 0.000 0.499 61 P HA -0.064 nan 4.420 nan 0.000 0.216 61 P C 1.131 178.465 177.300 0.056 0.000 1.150 61 P CA 1.429 64.556 63.100 0.045 0.000 0.837 61 P CB -0.193 31.524 31.700 0.027 0.000 0.786 62 T N -5.203 109.381 114.554 0.050 0.000 3.272 62 T HA 0.021 4.371 4.350 0.000 0.000 0.250 62 T C 0.251 174.965 174.700 0.024 0.000 1.082 62 T CA -0.507 61.608 62.100 0.024 0.000 0.968 62 T CB -1.355 67.510 68.868 -0.005 0.000 1.015 62 T HN -0.010 nan 8.240 nan 0.000 0.563 63 Y N 1.861 122.136 120.300 -0.041 0.000 2.511 63 Y HA 0.433 4.983 4.550 0.000 0.000 0.332 63 Y C -0.546 175.309 175.900 -0.076 0.000 1.177 63 Y CA -0.553 57.511 58.100 -0.061 0.000 1.422 63 Y CB 0.556 38.989 38.460 -0.044 0.000 1.271 63 Y HN 0.045 nan 8.280 nan 0.000 0.550 64 V N 7.531 126.953 119.914 -0.820 0.000 2.604 64 V HA 0.263 4.383 4.120 0.000 0.000 0.305 64 V C -0.145 175.462 176.094 -0.811 0.000 1.043 64 V CA -1.322 60.635 62.300 -0.572 0.000 0.888 64 V CB 1.661 33.254 31.823 -0.383 0.000 0.995 64 V HN 0.722 nan 8.190 nan 0.000 0.429 65 L N 3.044 124.054 121.223 -0.356 0.000 2.499 65 L HA 0.088 4.428 4.340 0.000 0.000 0.281 65 L C 1.098 177.750 176.870 -0.364 0.000 1.234 65 L CA 0.276 54.997 54.840 -0.198 0.000 0.839 65 L CB 0.125 42.179 42.059 -0.007 0.000 1.104 65 L HN 0.705 nan 8.230 nan 0.000 0.500 66 Y N 0.976 120.982 120.300 -0.490 0.000 2.352 66 Y HA -0.191 4.359 4.550 -0.000 0.000 0.292 66 Y C 2.467 177.927 175.900 -0.733 0.000 1.136 66 Y CA 1.138 58.733 58.100 -0.841 0.000 1.227 66 Y CB -0.186 37.398 38.460 -1.462 0.000 0.991 66 Y HN 0.558 nan 8.280 nan 0.000 0.545 67 R N -0.211 120.140 120.500 -0.248 0.000 2.237 67 R HA -0.094 4.246 4.340 0.000 0.000 0.219 67 R C 0.109 176.421 176.300 0.021 0.000 1.080 67 R CA 1.777 57.911 56.100 0.056 0.000 0.995 67 R CB -0.228 30.174 30.300 0.171 0.000 0.875 67 R HN 0.158 nan 8.270 nan 0.000 0.462 68 D N 0.577 120.935 120.400 -0.071 0.000 2.424 68 D HA 0.119 4.759 4.640 0.000 0.000 0.220 68 D C -0.370 175.877 176.300 -0.088 0.000 1.150 68 D CA 0.004 53.968 54.000 -0.059 0.000 0.831 68 D CB 0.428 41.185 40.800 -0.071 0.000 0.981 68 D HN 0.204 nan 8.370 nan 0.000 0.500 69 R N 0.374 120.821 120.500 -0.089 0.000 2.338 69 R HA 0.555 4.895 4.340 0.000 0.000 0.317 69 R C 0.927 177.262 176.300 0.058 0.000 0.968 69 R CA -0.402 55.671 56.100 -0.046 0.000 0.849 69 R CB 1.782 32.046 30.300 -0.061 0.000 1.128 69 R HN -0.128 nan 8.270 nan 0.000 0.448 70 A N 3.248 126.079 122.820 0.017 0.000 1.940 70 A HA -0.216 4.104 4.320 0.000 0.000 0.219 70 A C 1.424 179.015 177.584 0.012 0.000 1.176 70 A CA 1.512 53.559 52.037 0.016 0.000 0.631 70 A CB -0.195 18.797 19.000 -0.014 0.000 0.814 70 A HN 0.793 nan 8.150 nan 0.000 0.446 71 E N -1.578 118.612 120.200 -0.017 0.000 2.333 71 E HA -0.180 4.170 4.350 0.000 0.000 0.198 71 E C 0.679 177.107 176.600 -0.287 0.000 1.007 71 E CA 1.031 57.334 56.400 -0.162 0.000 0.845 71 E CB -0.283 29.278 29.700 -0.232 0.000 0.766 71 E HN 0.908 nan 8.360 nan 0.000 0.507 72 W N -0.468 120.842 121.300 0.016 0.000 2.966 72 W HA 0.542 5.202 4.660 0.000 0.000 0.406 72 W C 1.510 178.119 176.519 0.149 0.000 1.027 72 W CA -0.183 57.221 57.345 0.100 0.000 1.930 72 W CB 0.221 29.716 29.460 0.059 0.000 1.144 72 W HN 0.046 nan 8.180 nan 0.000 0.626 73 A N 0.843 123.795 122.820 0.219 0.000 2.015 73 A HA -0.201 4.119 4.320 0.000 0.000 0.219 73 A C 1.913 179.585 177.584 0.146 0.000 1.163 73 A CA 2.044 54.184 52.037 0.172 0.000 0.646 73 A CB -0.446 18.609 19.000 0.092 0.000 0.806 73 A HN 0.357 nan 8.150 nan 0.000 0.448 74 D N -0.598 119.870 120.400 0.112 0.000 2.277 74 D HA -0.026 4.614 4.640 0.000 0.000 0.208 74 D C 0.565 176.927 176.300 0.102 0.000 0.962 74 D CA 0.275 54.320 54.000 0.076 0.000 0.865 74 D CB -0.204 40.612 40.800 0.026 0.000 0.939 74 D HN 0.269 nan 8.370 nan 0.000 0.510 75 I N 2.107 122.792 120.570 0.191 0.000 2.365 75 I HA 0.137 4.307 4.170 0.000 0.000 0.291 75 I C 0.016 176.195 176.117 0.103 0.000 1.004 75 I CA -0.526 60.885 61.300 0.186 0.000 1.311 75 I CB 1.276 39.498 38.000 0.370 0.000 1.401 75 I HN -0.185 nan 8.210 nan 0.000 0.491 76 D N 8.421 128.813 120.400 -0.013 0.000 2.317 76 D HA 0.256 4.896 4.640 0.000 0.000 0.234 76 D C -2.054 174.096 176.300 -0.250 0.000 1.112 76 D CA -0.986 52.959 54.000 -0.091 0.000 0.840 76 D CB 1.422 42.191 40.800 -0.051 0.000 1.078 76 D HN 0.268 nan 8.370 nan 0.000 0.486 77 P HA -0.008 nan 4.420 nan 0.000 0.266 77 P C -0.372 176.761 177.300 -0.278 0.000 1.195 77 P CA -0.229 62.503 63.100 -0.613 0.000 0.768 77 P CB 0.989 32.266 31.700 -0.705 0.000 0.838 78 V N 5.602 125.380 119.914 -0.226 0.000 2.347 78 V HA 0.320 4.440 4.120 0.000 0.000 0.280 78 V C -1.731 174.317 176.094 -0.076 0.000 1.021 78 V CA -1.875 60.351 62.300 -0.124 0.000 0.847 78 V CB 1.345 33.102 31.823 -0.111 0.000 0.990 78 V HN 0.602 nan 8.190 nan 0.000 0.444 79 P HA 0.260 nan 4.420 nan 0.000 0.284 79 P C -1.143 176.159 177.300 0.004 0.000 1.258 79 P CA -0.621 62.474 63.100 -0.008 0.000 0.824 79 P CB 1.375 33.075 31.700 -0.001 0.000 1.038 80 Q N 2.575 122.389 119.800 0.023 0.000 2.259 80 Q HA 0.310 4.650 4.340 0.000 0.000 0.249 80 Q C -1.023 174.994 176.000 0.029 0.000 0.914 80 Q CA -0.463 55.357 55.803 0.027 0.000 0.904 80 Q CB 0.312 29.072 28.738 0.037 0.000 1.213 80 Q HN 0.472 nan 8.270 nan 0.000 0.428 81 N N 1.669 120.382 118.700 0.023 0.000 2.500 81 N HA 0.202 4.942 4.740 0.000 0.000 0.291 81 N C -1.335 174.186 175.510 0.019 0.000 1.092 81 N CA -0.715 52.347 53.050 0.020 0.000 0.890 81 N CB 1.612 40.107 38.487 0.014 0.000 1.466 81 N HN 0.448 nan 8.380 nan 0.000 0.507 82 D N 1.771 122.183 120.400 0.019 0.000 2.325 82 D HA 0.172 4.812 4.640 0.000 0.000 0.234 82 D C 0.950 177.256 176.300 0.010 0.000 1.122 82 D CA 0.650 54.659 54.000 0.015 0.000 0.850 82 D CB -0.113 40.695 40.800 0.014 0.000 0.921 82 D HN 0.882 nan 8.370 nan 0.000 0.513 83 G N 2.563 111.369 108.800 0.010 0.000 2.750 83 G HA2 -0.254 3.706 3.960 0.000 0.000 0.228 83 G HA3 -0.254 3.706 3.960 0.000 0.000 0.228 83 G C -1.240 173.663 174.900 0.005 0.000 1.367 83 G CA -0.235 44.870 45.100 0.007 0.000 0.871 83 G HN 0.045 nan 8.290 nan 0.000 0.560 84 P HA 0.002 nan 4.420 nan 0.000 0.215 84 P C 0.786 178.086 177.300 0.001 0.000 1.157 84 P CA 1.896 64.997 63.100 0.002 0.000 0.874 84 P CB -0.018 31.683 31.700 0.002 0.000 0.790 85 S N 1.354 117.054 115.700 -0.000 0.000 2.399 85 S HA 0.321 4.791 4.470 0.000 0.000 0.215 85 S C -2.356 172.242 174.600 -0.003 0.000 1.456 85 S CA -0.935 57.263 58.200 -0.003 0.000 1.199 85 S CB 0.887 64.085 63.200 -0.003 0.000 1.063 85 S HN 0.181 nan 8.310 nan 0.000 0.476 86 P HA 0.234 nan 4.420 nan 0.000 0.268 86 P C -0.666 176.627 177.300 -0.012 0.000 1.205 86 P CA -0.220 62.876 63.100 -0.006 0.000 0.771 86 P CB 0.736 32.432 31.700 -0.007 0.000 0.858 87 V N 2.964 122.872 119.914 -0.011 0.000 2.667 87 V HA 0.096 4.216 4.120 0.000 0.000 0.308 87 V C 0.739 176.820 176.094 -0.021 0.000 1.048 87 V CA -0.831 61.461 62.300 -0.014 0.000 0.928 87 V CB 1.617 33.435 31.823 -0.008 0.000 1.004 87 V HN 0.466 nan 8.190 nan 0.000 0.444 88 V N 2.310 122.208 119.914 -0.028 0.000 5.578 88 V HA -0.232 3.888 4.120 0.000 0.000 0.275 88 V C 0.598 176.659 176.094 -0.054 0.000 0.642 88 V CA 1.371 63.648 62.300 -0.039 0.000 0.613 88 V CB -1.718 30.089 31.823 -0.027 0.000 0.301 88 V HN 1.106 nan 8.190 nan 0.000 0.782 89 Q N 1.139 120.901 119.800 -0.063 0.000 2.295 89 Q HA 0.556 4.896 4.340 0.000 0.000 0.259 89 Q C -0.196 175.710 176.000 -0.158 0.000 0.976 89 Q CA -0.570 55.183 55.803 -0.083 0.000 0.923 89 Q CB 0.908 29.610 28.738 -0.060 0.000 1.185 89 Q HN 0.751 nan 8.270 nan 0.000 0.410 90 I N 5.443 125.862 120.570 -0.251 0.000 2.365 90 I HA 0.195 4.365 4.170 0.000 0.000 0.291 90 I C 0.032 175.750 176.117 -0.666 0.000 1.004 90 I CA -1.094 59.920 61.300 -0.478 0.000 1.311 90 I CB 0.882 38.492 38.000 -0.649 0.000 1.401 90 I HN 0.629 nan 8.210 nan 0.000 0.491 91 I N 4.497 124.747 120.570 -0.534 0.000 2.428 91 I HA 0.356 4.526 4.170 0.000 0.000 0.289 91 I C -1.015 174.762 176.117 -0.567 0.000 1.019 91 I CA -0.021 61.036 61.300 -0.405 0.000 1.351 91 I CB 0.061 37.938 38.000 -0.205 0.000 1.412 91 I HN 0.278 nan 8.210 nan 0.000 0.513 92 Y N 3.236 123.442 120.300 -0.157 0.000 2.468 92 Y HA 0.584 5.134 4.550 0.000 0.000 0.342 92 Y C 0.882 176.757 175.900 -0.041 0.000 1.021 92 Y CA -0.843 57.141 58.100 -0.194 0.000 1.079 92 Y CB 2.023 40.361 38.460 -0.202 0.000 1.226 92 Y HN 0.834 nan 8.280 nan 0.000 0.460 93 S N 0.193 116.011 115.700 0.197 0.000 2.608 93 S HA 0.045 4.515 4.470 0.000 0.000 0.261 93 S C 1.015 175.738 174.600 0.206 0.000 1.314 93 S CA -0.459 57.842 58.200 0.169 0.000 0.992 93 S CB 1.160 64.459 63.200 0.164 0.000 0.935 93 S HN 0.809 nan 8.310 nan 0.000 0.564 94 E N 0.978 121.269 120.200 0.152 0.000 2.038 94 E HA -0.130 4.220 4.350 0.000 0.000 0.195 94 E C 1.910 178.616 176.600 0.178 0.000 1.000 94 E CA 1.761 58.250 56.400 0.148 0.000 0.803 94 E CB -0.273 29.497 29.700 0.116 0.000 0.750 94 E HN 0.706 nan 8.360 nan 0.000 0.448 95 K N -0.735 119.768 120.400 0.172 0.000 2.020 95 K HA -0.190 4.130 4.320 0.000 0.000 0.212 95 K C 2.225 178.925 176.600 0.168 0.000 1.050 95 K CA 1.555 57.941 56.287 0.166 0.000 0.929 95 K CB -0.478 32.061 32.500 0.064 0.000 0.714 95 K HN 0.161 nan 8.250 nan 0.000 0.443 96 F N 1.655 121.647 119.950 0.071 0.000 2.046 96 F HA -0.258 4.269 4.527 0.000 0.000 0.297 96 F C 2.772 178.596 175.800 0.039 0.000 1.123 96 F CA 1.552 59.589 58.000 0.062 0.000 1.199 96 F CB -0.076 38.980 39.000 0.095 0.000 0.972 96 F HN -0.062 nan 8.300 nan 0.000 0.474 97 R N 0.273 120.990 120.500 0.361 0.000 2.127 97 R HA -0.235 4.105 4.340 0.000 0.000 0.238 97 R C 1.905 178.305 176.300 0.166 0.000 1.134 97 R CA 2.130 58.359 56.100 0.215 0.000 0.975 97 R CB -0.668 29.744 30.300 0.187 0.000 0.865 97 R HN 0.462 nan 8.270 nan 0.000 0.447 98 D N -0.740 119.758 120.400 0.163 0.000 2.084 98 D HA -0.139 4.501 4.640 0.000 0.000 0.194 98 D C 1.837 178.175 176.300 0.063 0.000 0.990 98 D CA 1.531 55.627 54.000 0.160 0.000 0.826 98 D CB 0.131 41.036 40.800 0.176 0.000 0.971 98 D HN 0.061 nan 8.370 nan 0.000 0.453 99 V N -0.192 119.680 119.914 -0.070 0.000 2.287 99 V HA -0.259 3.861 4.120 0.000 0.000 0.248 99 V C 1.962 177.791 176.094 -0.441 0.000 1.053 99 V CA 1.666 63.724 62.300 -0.403 0.000 1.027 99 V CB -0.778 30.775 31.823 -0.451 0.000 0.646 99 V HN 0.347 nan 8.190 nan 0.000 0.447 100 Y N 0.117 120.299 120.300 -0.196 0.000 2.373 100 Y HA -0.112 4.438 4.550 0.000 0.000 0.293 100 Y C 2.433 178.316 175.900 -0.029 0.000 1.129 100 Y CA 1.229 59.265 58.100 -0.107 0.000 1.226 100 Y CB -0.198 38.177 38.460 -0.141 0.000 1.000 100 Y HN 0.317 nan 8.280 nan 0.000 0.549 101 D N -1.198 119.241 120.400 0.065 0.000 2.178 101 D HA -0.183 4.457 4.640 0.000 0.000 0.202 101 D C 1.525 177.725 176.300 -0.165 0.000 0.974 101 D CA 1.414 55.402 54.000 -0.020 0.000 0.841 101 D CB -0.237 40.555 40.800 -0.014 0.000 0.953 101 D HN 0.371 nan 8.370 nan 0.000 0.478 102 Y N -0.473 119.697 120.300 -0.216 0.000 2.365 102 Y HA -0.040 4.510 4.550 -0.000 0.000 0.293 102 Y C 2.011 177.742 175.900 -0.282 0.000 1.119 102 Y CA 0.164 58.086 58.100 -0.297 0.000 1.203 102 Y CB -0.333 37.761 38.460 -0.611 0.000 1.026 102 Y HN -0.099 nan 8.280 nan 0.000 0.549 103 F N 0.965 120.721 119.950 -0.323 0.000 2.102 103 F HA -0.194 4.333 4.527 0.000 0.000 0.298 103 F C 2.273 177.933 175.800 -0.234 0.000 1.105 103 F CA 1.558 59.356 58.000 -0.335 0.000 1.239 103 F CB -0.350 38.342 39.000 -0.512 0.000 0.991 103 F HN -0.191 nan 8.300 nan 0.000 0.474 104 R N 0.163 120.543 120.500 -0.201 0.000 2.091 104 R HA -0.179 4.161 4.340 0.000 0.000 0.238 104 R C 2.507 178.630 176.300 -0.294 0.000 1.136 104 R CA 1.468 57.422 56.100 -0.243 0.000 0.959 104 R CB -0.891 29.363 30.300 -0.077 0.000 0.856 104 R HN 0.430 nan 8.270 nan 0.000 0.437 105 A N 0.320 122.998 122.820 -0.237 0.000 1.865 105 A HA -0.149 4.171 4.320 0.000 0.000 0.217 105 A C 2.326 179.812 177.584 -0.163 0.000 1.191 105 A CA 1.732 53.660 52.037 -0.181 0.000 0.623 105 A CB -0.749 18.142 19.000 -0.180 0.000 0.826 105 A HN 0.145 nan 8.150 nan 0.000 0.444 106 V N 0.090 119.910 119.914 -0.157 0.000 2.392 106 V HA -0.251 3.869 4.120 0.000 0.000 0.249 106 V C 2.528 178.405 176.094 -0.360 0.000 1.059 106 V CA 1.813 64.046 62.300 -0.112 0.000 1.051 106 V CB -0.734 31.115 31.823 0.043 0.000 0.658 106 V HN 0.548 nan 8.190 nan 0.000 0.455 107 L N -0.379 120.406 121.223 -0.729 0.000 1.994 107 L HA -0.254 4.086 4.340 0.000 0.000 0.208 107 L C 2.707 179.324 176.870 -0.423 0.000 1.071 107 L CA 2.252 56.558 54.840 -0.891 0.000 0.745 107 L CB -0.572 40.879 42.059 -1.014 0.000 0.892 107 L HN 0.427 nan 8.230 nan 0.000 0.431 108 Q N 0.136 119.754 119.800 -0.304 0.000 2.197 108 Q HA -0.250 4.090 4.340 0.000 0.000 0.207 108 Q C 1.855 177.792 176.000 -0.105 0.000 0.984 108 Q CA 1.736 57.440 55.803 -0.164 0.000 0.869 108 Q CB 0.103 28.761 28.738 -0.133 0.000 0.906 108 Q HN 0.420 nan 8.270 nan 0.000 0.426 109 R N -0.028 120.412 120.500 -0.100 0.000 2.334 109 R HA 0.030 4.370 4.340 0.000 0.000 0.216 109 R C -0.050 176.250 176.300 0.000 0.000 0.905 109 R CA 0.481 56.559 56.100 -0.037 0.000 1.064 109 R CB 0.389 30.679 30.300 -0.017 0.000 1.046 109 R HN 0.173 nan 8.270 nan 0.000 0.508 110 D N 2.404 122.796 120.400 -0.014 0.000 2.701 110 D HA -0.219 4.421 4.640 0.000 0.000 0.235 110 D C -0.673 175.734 176.300 0.179 0.000 1.155 110 D CA 0.747 54.813 54.000 0.110 0.000 0.649 110 D CB -0.780 40.080 40.800 0.101 0.000 1.050 110 D HN 0.441 nan 8.370 nan 0.000 0.425 111 E N 0.644 120.954 120.200 0.184 0.000 2.220 111 E HA 0.004 4.354 4.350 0.000 0.000 0.272 111 E C 0.280 177.006 176.600 0.210 0.000 1.099 111 E CA -0.364 56.135 56.400 0.165 0.000 0.907 111 E CB 0.409 30.189 29.700 0.132 0.000 1.022 111 E HN 0.071 nan 8.360 nan 0.000 0.428 112 R N 3.206 123.763 120.500 0.095 0.000 4.609 112 R HA 0.090 4.430 4.340 0.000 0.000 0.235 112 R C -0.036 176.260 176.300 -0.007 0.000 1.836 112 R CA -0.080 56.024 56.100 0.008 0.000 1.564 112 R CB -0.666 29.617 30.300 -0.029 0.000 1.382 112 R HN 0.418 nan 8.270 nan 0.000 0.776 113 S N -1.185 114.537 115.700 0.038 0.000 2.713 113 S HA 0.279 4.749 4.470 0.000 0.000 0.283 113 S C 0.970 175.599 174.600 0.049 0.000 1.161 113 S CA -0.821 57.389 58.200 0.016 0.000 0.999 113 S CB 2.172 65.367 63.200 -0.008 0.000 1.039 113 S HN 0.127 nan 8.310 nan 0.000 0.548 114 E N 0.883 121.101 120.200 0.030 0.000 2.152 114 E HA -0.096 4.254 4.350 0.000 0.000 0.192 114 E C 2.240 178.946 176.600 0.176 0.000 0.983 114 E CA 0.783 57.234 56.400 0.086 0.000 0.818 114 E CB -0.163 29.561 29.700 0.040 0.000 0.758 114 E HN 0.819 nan 8.360 nan 0.000 0.467 115 R N 0.178 120.739 120.500 0.102 0.000 2.115 115 R HA 0.094 4.434 4.340 0.000 0.000 0.226 115 R C 2.214 178.795 176.300 0.468 0.000 1.100 115 R CA 1.218 57.431 56.100 0.189 0.000 0.980 115 R CB -0.437 29.710 30.300 -0.254 0.000 0.875 115 R HN -0.011 nan 8.270 nan 0.000 0.445 116 A N 1.365 124.415 122.820 0.382 0.000 1.898 116 A HA -0.140 4.180 4.320 0.000 0.000 0.216 116 A C 2.006 179.809 177.584 0.365 0.000 1.181 116 A CA 1.098 53.426 52.037 0.486 0.000 0.620 116 A CB -0.728 18.530 19.000 0.431 0.000 0.819 116 A HN 0.448 nan 8.150 nan 0.000 0.442 117 F N 0.876 120.889 119.950 0.104 0.000 2.126 117 F HA -0.179 4.348 4.527 0.000 0.000 0.299 117 F C 2.088 177.897 175.800 0.015 0.000 1.096 117 F CA 2.177 60.181 58.000 0.007 0.000 1.255 117 F CB -0.207 38.764 39.000 -0.047 0.000 0.997 117 F HN 0.144 nan 8.300 nan 0.000 0.479 118 K N -0.327 120.109 120.400 0.061 0.000 2.097 118 K HA -0.147 4.173 4.320 0.000 0.000 0.205 118 K C 1.941 178.531 176.600 -0.018 0.000 1.050 118 K CA 1.276 57.536 56.287 -0.046 0.000 0.938 118 K CB -0.506 32.086 32.500 0.153 0.000 0.718 118 K HN 0.270 nan 8.250 nan 0.000 0.442 119 L N 1.521 122.819 121.223 0.125 0.000 2.083 119 L HA -0.172 4.168 4.340 0.000 0.000 0.209 119 L C 2.263 179.033 176.870 -0.168 0.000 1.083 119 L CA 2.146 56.980 54.840 -0.011 0.000 0.752 119 L CB -1.018 41.023 42.059 -0.030 0.000 0.899 119 L HN 0.296 nan 8.230 nan 0.000 0.433 120 T N -3.122 111.348 114.554 -0.140 0.000 2.833 120 T HA -0.247 4.103 4.350 0.000 0.000 0.269 120 T C 2.107 176.558 174.700 -0.414 0.000 1.054 120 T CA 1.279 63.219 62.100 -0.267 0.000 1.135 120 T CB -0.568 68.182 68.868 -0.197 0.000 0.869 120 T HN 0.426 nan 8.240 nan 0.000 0.466 121 R N 1.020 121.271 120.500 -0.415 0.000 2.096 121 R HA -0.127 4.213 4.340 0.000 0.000 0.235 121 R C 1.823 177.973 176.300 -0.249 0.000 1.127 121 R CA 1.918 57.798 56.100 -0.366 0.000 0.968 121 R CB -0.344 29.720 30.300 -0.394 0.000 0.861 121 R HN 0.401 nan 8.270 nan 0.000 0.440 122 D N -0.083 120.180 120.400 -0.227 0.000 2.149 122 D HA -0.066 4.574 4.640 0.000 0.000 0.201 122 D C 1.683 177.771 176.300 -0.352 0.000 0.972 122 D CA 1.317 55.194 54.000 -0.204 0.000 0.835 122 D CB -0.187 40.564 40.800 -0.083 0.000 0.966 122 D HN 0.322 nan 8.370 nan 0.000 0.476 123 A N 0.740 123.251 122.820 -0.515 0.000 1.902 123 A HA -0.125 4.195 4.320 0.000 0.000 0.217 123 A C 2.339 179.661 177.584 -0.435 0.000 1.181 123 A CA 0.846 52.446 52.037 -0.727 0.000 0.623 123 A CB -0.659 17.674 19.000 -1.111 0.000 0.818 123 A HN 0.192 nan 8.150 nan 0.000 0.443 124 I N -0.837 119.472 120.570 -0.436 0.000 2.315 124 I HA -0.212 3.958 4.170 0.000 0.000 0.248 124 I C 2.537 178.551 176.117 -0.172 0.000 1.117 124 I CA 1.560 62.638 61.300 -0.369 0.000 1.404 124 I CB -0.284 37.388 38.000 -0.547 0.000 1.071 124 I HN 0.506 nan 8.210 nan 0.000 0.419 125 E N 1.210 121.314 120.200 -0.160 0.000 2.153 125 E HA -0.196 4.154 4.350 0.000 0.000 0.194 125 E C 2.321 178.870 176.600 -0.084 0.000 0.988 125 E CA 0.944 57.289 56.400 -0.091 0.000 0.811 125 E CB 0.107 29.753 29.700 -0.091 0.000 0.746 125 E HN 0.483 nan 8.360 nan 0.000 0.466 126 L N -0.030 121.094 121.223 -0.165 0.000 2.179 126 L HA -0.028 4.312 4.340 0.000 0.000 0.208 126 L C 0.782 177.688 176.870 0.060 0.000 1.096 126 L CA 0.491 55.222 54.840 -0.181 0.000 0.779 126 L CB 0.084 41.711 42.059 -0.720 0.000 0.922 126 L HN 0.081 nan 8.230 nan 0.000 0.443 127 N N -0.833 117.890 118.700 0.037 0.000 2.932 127 N HA 0.189 4.929 4.740 0.000 0.000 0.242 127 N C -0.032 175.529 175.510 0.086 0.000 1.351 127 N CA 0.170 53.289 53.050 0.116 0.000 0.785 127 N CB 1.088 39.672 38.487 0.162 0.000 1.501 127 N HN 0.008 nan 8.380 nan 0.000 0.584 128 A N 1.926 124.828 122.820 0.136 0.000 2.239 128 A HA 0.317 4.637 4.320 0.000 0.000 0.209 128 A C 1.598 179.434 177.584 0.420 0.000 1.171 128 A CA 1.119 53.335 52.037 0.298 0.000 0.768 128 A CB -0.201 18.972 19.000 0.289 0.000 0.790 128 A HN 0.672 nan 8.150 nan 0.000 0.478 129 A N -0.368 122.608 122.820 0.260 0.000 2.275 129 A HA 0.124 4.444 4.320 0.000 0.000 0.212 129 A C 0.890 178.637 177.584 0.271 0.000 1.201 129 A CA -0.182 52.011 52.037 0.260 0.000 0.843 129 A CB -0.284 18.831 19.000 0.192 0.000 0.873 129 A HN 0.370 nan 8.150 nan 0.000 0.492 130 N N 0.978 119.801 118.700 0.206 0.000 2.448 130 N HA 0.096 4.836 4.740 0.000 0.000 0.250 130 N C 0.770 176.388 175.510 0.180 0.000 1.136 130 N CA -0.298 52.790 53.050 0.063 0.000 0.953 130 N CB 0.170 38.623 38.487 -0.057 0.000 1.251 130 N HN 0.511 nan 8.380 nan 0.000 0.502 131 Y N 1.978 122.454 120.300 0.293 0.000 2.256 131 Y HA -0.107 4.443 4.550 0.000 0.000 0.288 131 Y C 1.798 177.921 175.900 0.372 0.000 1.155 131 Y CA 1.027 59.337 58.100 0.350 0.000 1.203 131 Y CB -0.941 37.649 38.460 0.217 0.000 0.980 131 Y HN 0.223 nan 8.280 nan 0.000 0.530 132 T N 0.656 115.151 114.554 -0.099 0.000 2.746 132 T HA -0.157 4.193 4.350 0.000 0.000 0.267 132 T C 2.076 176.987 174.700 0.351 0.000 1.039 132 T CA 1.753 63.962 62.100 0.182 0.000 1.142 132 T CB -0.704 68.188 68.868 0.040 0.000 0.866 132 T HN 0.286 nan 8.240 nan 0.000 0.444 133 V N -0.039 119.963 119.914 0.146 0.000 2.287 133 V HA -0.212 3.908 4.120 0.000 0.000 0.248 133 V C 2.104 178.252 176.094 0.090 0.000 1.053 133 V CA 1.612 63.912 62.300 -0.001 0.000 1.027 133 V CB -0.766 30.755 31.823 -0.503 0.000 0.646 133 V HN 0.610 nan 8.190 nan 0.000 0.447 134 W N -0.629 120.767 121.300 0.159 0.000 2.363 134 W HA -0.175 4.485 4.660 -0.000 0.000 0.296 134 W C 2.648 179.346 176.519 0.298 0.000 1.212 134 W CA 1.651 59.080 57.345 0.138 0.000 1.260 134 W CB -0.540 28.982 29.460 0.103 0.000 1.131 134 W HN 0.395 nan 8.180 nan 0.000 0.530 135 H N -0.947 118.432 119.070 0.514 0.000 2.293 135 H HA -0.249 4.307 4.556 0.000 0.000 0.300 135 H C 1.965 177.559 175.328 0.445 0.000 1.082 135 H CA 2.080 58.403 56.048 0.459 0.000 1.308 135 H CB -1.008 29.009 29.762 0.424 0.000 1.375 135 H HN 0.086 nan 8.280 nan 0.000 0.495 136 F N 1.504 121.515 119.950 0.101 0.000 2.126 136 F HA -0.135 4.392 4.527 0.000 0.000 0.299 136 F C 2.816 178.684 175.800 0.114 0.000 1.096 136 F CA 1.913 59.928 58.000 0.025 0.000 1.255 136 F CB -0.479 38.620 39.000 0.164 0.000 0.997 136 F HN 0.139 nan 8.300 nan 0.000 0.479 137 R N 0.182 120.795 120.500 0.189 0.000 2.096 137 R HA -0.154 4.186 4.340 0.000 0.000 0.235 137 R C 2.437 178.889 176.300 0.252 0.000 1.127 137 R CA 1.467 57.657 56.100 0.150 0.000 0.968 137 R CB -0.217 30.147 30.300 0.107 0.000 0.861 137 R HN 0.262 nan 8.270 nan 0.000 0.440 138 R N -0.306 120.391 120.500 0.328 0.000 2.092 138 R HA -0.058 4.282 4.340 0.000 0.000 0.231 138 R C 2.273 178.746 176.300 0.288 0.000 1.119 138 R CA 1.288 57.645 56.100 0.428 0.000 0.970 138 R CB -0.158 30.415 30.300 0.454 0.000 0.864 138 R HN 0.102 nan 8.270 nan 0.000 0.440 139 V N 1.688 121.630 119.914 0.046 0.000 2.287 139 V HA -0.258 3.862 4.120 0.000 0.000 0.248 139 V C 2.321 178.344 176.094 -0.119 0.000 1.053 139 V CA 1.728 63.991 62.300 -0.062 0.000 1.027 139 V CB -0.411 31.303 31.823 -0.182 0.000 0.646 139 V HN 0.295 nan 8.190 nan 0.000 0.447 140 L N -0.885 120.203 121.223 -0.225 0.000 2.046 140 L HA -0.178 4.162 4.340 0.000 0.000 0.208 140 L C 2.439 179.207 176.870 -0.170 0.000 1.077 140 L CA 1.372 56.080 54.840 -0.221 0.000 0.747 140 L CB -0.611 41.334 42.059 -0.190 0.000 0.896 140 L HN 0.297 nan 8.230 nan 0.000 0.432 141 L N -0.401 120.808 121.223 -0.024 0.000 2.081 141 L HA -0.251 4.089 4.340 0.000 0.000 0.212 141 L C 2.898 179.701 176.870 -0.111 0.000 1.080 141 L CA 1.466 56.286 54.840 -0.033 0.000 0.754 141 L CB -0.433 41.799 42.059 0.287 0.000 0.893 141 L HN 0.289 nan 8.230 nan 0.000 0.433 142 R N -0.989 119.444 120.500 -0.112 0.000 2.052 142 R HA -0.044 4.296 4.340 0.000 0.000 0.226 142 R C 2.465 178.661 176.300 -0.173 0.000 1.145 142 R CA 1.338 57.311 56.100 -0.212 0.000 0.952 142 R CB -0.620 29.543 30.300 -0.228 0.000 0.847 142 R HN 0.158 nan 8.270 nan 0.000 0.431 143 S N 1.730 117.345 115.700 -0.142 0.000 2.368 143 S HA -0.132 4.338 4.470 0.000 0.000 0.226 143 S C 1.826 176.341 174.600 -0.143 0.000 1.044 143 S CA 1.397 59.522 58.200 -0.127 0.000 1.062 143 S CB -0.279 62.851 63.200 -0.116 0.000 0.931 143 S HN 0.243 nan 8.310 nan 0.000 0.440 144 L N 1.038 122.148 121.223 -0.189 0.000 2.612 144 L HA 0.152 4.492 4.340 0.000 0.000 0.230 144 L C 0.228 176.976 176.870 -0.203 0.000 1.140 144 L CA 0.082 54.797 54.840 -0.208 0.000 0.896 144 L CB -0.702 41.177 42.059 -0.301 0.000 1.065 144 L HN 0.313 nan 8.230 nan 0.000 0.447 145 Q N 0.933 120.622 119.800 -0.185 0.000 2.423 145 Q HA -0.174 4.166 4.340 0.000 0.000 0.332 145 Q C -0.294 175.609 176.000 -0.162 0.000 1.355 145 Q CA 0.597 56.303 55.803 -0.161 0.000 0.947 145 Q CB -0.919 27.743 28.738 -0.126 0.000 1.189 145 Q HN 0.387 nan 8.270 nan 0.000 0.418 146 K N 1.056 121.333 120.400 -0.206 0.000 2.219 146 K HA 0.096 4.416 4.320 0.000 0.000 0.258 146 K C 0.158 176.703 176.600 -0.091 0.000 1.008 146 K CA -0.450 55.714 56.287 -0.204 0.000 0.928 146 K CB 0.425 32.711 32.500 -0.356 0.000 0.983 146 K HN 0.126 nan 8.250 nan 0.000 0.484 147 D N 2.205 122.570 120.400 -0.059 0.000 2.363 147 D HA -0.010 4.630 4.640 0.000 0.000 0.263 147 D C 0.981 177.300 176.300 0.031 0.000 1.258 147 D CA 0.138 54.130 54.000 -0.013 0.000 0.907 147 D CB 0.349 41.143 40.800 -0.010 0.000 1.107 147 D HN 0.353 nan 8.370 nan 0.000 0.495 148 L N 2.913 124.168 121.223 0.054 0.000 2.201 148 L HA -0.149 4.191 4.340 0.000 0.000 0.212 148 L C 2.103 179.018 176.870 0.075 0.000 1.105 148 L CA 0.640 55.542 54.840 0.104 0.000 0.775 148 L CB -0.221 41.928 42.059 0.150 0.000 0.913 148 L HN 0.434 nan 8.230 nan 0.000 0.440 149 Q N 0.076 119.904 119.800 0.045 0.000 2.224 149 Q HA -0.192 4.148 4.340 0.000 0.000 0.203 149 Q C 2.226 178.243 176.000 0.030 0.000 0.970 149 Q CA 1.559 57.377 55.803 0.025 0.000 0.865 149 Q CB -0.044 28.702 28.738 0.013 0.000 0.922 149 Q HN 0.326 nan 8.270 nan 0.000 0.445 150 E N -0.348 119.878 120.200 0.044 0.000 2.046 150 E HA -0.174 4.176 4.350 0.000 0.000 0.190 150 E C 1.737 178.396 176.600 0.100 0.000 0.982 150 E CA 1.247 57.679 56.400 0.053 0.000 0.800 150 E CB -0.202 29.523 29.700 0.042 0.000 0.756 150 E HN 0.551 nan 8.360 nan 0.000 0.449 151 E N -0.180 120.101 120.200 0.136 0.000 2.160 151 E HA -0.147 4.203 4.350 0.000 0.000 0.195 151 E C 2.032 178.741 176.600 0.181 0.000 0.991 151 E CA 1.573 58.111 56.400 0.230 0.000 0.810 151 E CB -0.298 29.559 29.700 0.261 0.000 0.742 151 E HN 0.311 nan 8.360 nan 0.000 0.466 152 M N 0.264 119.902 119.600 0.064 0.000 2.159 152 M HA -0.139 4.341 4.480 0.000 0.000 0.263 152 M C 1.709 177.969 176.300 -0.066 0.000 1.063 152 M CA 1.558 56.833 55.300 -0.042 0.000 1.110 152 M CB -1.148 31.411 32.600 -0.068 0.000 1.374 152 M HN 0.241 nan 8.290 nan 0.000 0.411 153 N N -1.010 117.691 118.700 0.002 0.000 2.188 153 N HA -0.200 4.540 4.740 0.000 0.000 0.184 153 N C 1.731 177.266 175.510 0.042 0.000 1.018 153 N CA 0.883 53.932 53.050 -0.001 0.000 0.858 153 N CB -0.244 38.260 38.487 0.028 0.000 0.989 153 N HN 0.224 nan 8.380 nan 0.000 0.426 154 Y N 1.851 122.138 120.300 -0.022 0.000 2.089 154 Y HA -0.172 4.378 4.550 0.000 0.000 0.282 154 Y C 2.217 178.113 175.900 -0.006 0.000 1.139 154 Y CA 1.136 59.237 58.100 0.002 0.000 1.123 154 Y CB -0.618 37.872 38.460 0.049 0.000 0.980 154 Y HN -0.029 nan 8.280 nan 0.000 0.493 155 I N 0.400 120.911 120.570 -0.098 0.000 2.361 155 I HA -0.275 3.895 4.170 0.000 0.000 0.251 155 I C 2.241 178.140 176.117 -0.363 0.000 1.133 155 I CA 1.229 62.367 61.300 -0.269 0.000 1.413 155 I CB -0.617 37.307 38.000 -0.127 0.000 1.073 155 I HN 0.375 nan 8.210 nan 0.000 0.424 156 I N 0.040 120.405 120.570 -0.342 0.000 2.286 156 I HA -0.297 3.873 4.170 0.000 0.000 0.248 156 I C 2.509 178.535 176.117 -0.153 0.000 1.115 156 I CA 1.284 62.349 61.300 -0.392 0.000 1.392 156 I CB -0.653 37.130 38.000 -0.363 0.000 1.065 156 I HN 0.275 nan 8.210 nan 0.000 0.418 157 A N 1.225 123.959 122.820 -0.143 0.000 1.872 157 A HA -0.138 4.182 4.320 0.000 0.000 0.214 157 A C 2.230 179.728 177.584 -0.144 0.000 1.187 157 A CA 1.061 53.040 52.037 -0.097 0.000 0.614 157 A CB -0.506 18.454 19.000 -0.066 0.000 0.826 157 A HN 0.248 nan 8.150 nan 0.000 0.442 158 I N 0.252 120.668 120.570 -0.256 0.000 2.151 158 I HA -0.272 3.898 4.170 0.000 0.000 0.243 158 I C 2.452 178.438 176.117 -0.219 0.000 1.080 158 I CA 1.592 62.740 61.300 -0.253 0.000 1.339 158 I CB -1.184 36.611 38.000 -0.342 0.000 1.039 158 I HN 0.313 nan 8.210 nan 0.000 0.409 159 I N 0.578 120.975 120.570 -0.289 0.000 2.286 159 I HA -0.279 3.891 4.170 0.000 0.000 0.248 159 I C 2.420 178.426 176.117 -0.185 0.000 1.115 159 I CA 1.267 62.358 61.300 -0.348 0.000 1.392 159 I CB -0.361 37.326 38.000 -0.523 0.000 1.065 159 I HN 0.277 nan 8.210 nan 0.000 0.418 160 E N 0.656 120.803 120.200 -0.089 0.000 2.110 160 E HA -0.242 4.108 4.350 0.000 0.000 0.193 160 E C 2.358 178.926 176.600 -0.053 0.000 0.988 160 E CA 1.571 57.938 56.400 -0.054 0.000 0.804 160 E CB -0.075 29.617 29.700 -0.012 0.000 0.745 160 E HN 0.634 nan 8.360 nan 0.000 0.458 161 E N 0.854 121.017 120.200 -0.061 0.000 2.158 161 E HA -0.066 4.284 4.350 0.000 0.000 0.191 161 E C 0.875 177.453 176.600 -0.036 0.000 0.982 161 E CA 0.731 57.106 56.400 -0.041 0.000 0.823 161 E CB -0.120 29.556 29.700 -0.040 0.000 0.766 161 E HN 0.245 nan 8.360 nan 0.000 0.468 162 Q N -0.224 119.538 119.800 -0.063 0.000 3.075 162 Q HA 0.170 4.510 4.340 0.000 0.000 0.318 162 Q C -2.213 173.744 176.000 -0.071 0.000 0.907 162 Q CA -1.458 54.315 55.803 -0.049 0.000 0.882 162 Q CB 2.001 30.713 28.738 -0.042 0.000 1.386 162 Q HN 0.301 nan 8.270 nan 0.000 0.408 163 P HA -0.107 nan 4.420 nan 0.000 0.239 163 P C 0.255 177.668 177.300 0.188 0.000 1.184 163 P CA 0.749 63.910 63.100 0.102 0.000 0.760 163 P CB 0.418 32.179 31.700 0.102 0.000 0.884 164 K N -0.225 120.180 120.400 0.008 0.000 2.537 164 K HA 0.155 4.475 4.320 0.000 0.000 0.206 164 K C 0.348 176.761 176.600 -0.312 0.000 1.041 164 K CA -0.321 55.886 56.287 -0.133 0.000 1.090 164 K CB 0.058 32.584 32.500 0.043 0.000 0.833 164 K HN 0.092 nan 8.250 nan 0.000 0.493 165 N N 0.647 119.207 118.700 -0.234 0.000 2.422 165 N HA 0.062 4.802 4.740 0.000 0.000 0.266 165 N C 0.522 175.947 175.510 -0.140 0.000 1.007 165 N CA -0.017 52.958 53.050 -0.124 0.000 0.941 165 N CB 0.595 39.050 38.487 -0.055 0.000 1.115 165 N HN -0.059 nan 8.380 nan 0.000 0.492 166 Y N 2.601 122.902 120.300 0.000 0.000 2.181 166 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 166 Y C 2.077 178.018 175.900 0.068 0.000 1.146 166 Y CA 1.425 59.582 58.100 0.096 0.000 1.164 166 Y CB 0.128 38.666 38.460 0.129 0.000 0.982 166 Y HN 0.576 nan 8.280 nan 0.000 0.515 167 Q N -0.298 119.593 119.800 0.153 0.000 2.124 167 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 167 Q C 2.523 178.278 176.000 -0.409 0.000 0.977 167 Q CA 1.957 57.734 55.803 -0.042 0.000 0.850 167 Q CB -0.924 27.804 28.738 -0.017 0.000 0.901 167 Q HN 0.556 nan 8.270 nan 0.000 0.429 168 V N -3.452 116.169 119.914 -0.489 0.000 2.427 168 V HA -0.147 3.973 4.120 0.000 0.000 0.248 168 V C 1.595 177.391 176.094 -0.496 0.000 1.051 168 V CA 1.317 63.180 62.300 -0.728 0.000 1.048 168 V CB -0.989 30.462 31.823 -0.620 0.000 0.666 168 V HN 0.342 nan 8.190 nan 0.000 0.456 169 W N 0.269 121.407 121.300 -0.270 0.000 2.436 169 W HA 0.021 4.681 4.660 -0.000 0.000 0.284 169 W C 2.674 179.107 176.519 -0.144 0.000 1.225 169 W CA 1.470 58.690 57.345 -0.208 0.000 1.271 169 W CB -0.473 28.914 29.460 -0.122 0.000 1.114 169 W HN 0.449 nan 8.180 nan 0.000 0.559 170 H N -1.431 117.664 119.070 0.042 0.000 2.357 170 H HA -0.216 4.340 4.556 0.000 0.000 0.301 170 H C 2.093 177.350 175.328 -0.119 0.000 1.082 170 H CA 2.482 58.516 56.048 -0.025 0.000 1.342 170 H CB -0.605 29.160 29.762 0.005 0.000 1.389 170 H HN 0.150 nan 8.280 nan 0.000 0.511 171 H N 0.413 119.227 119.070 -0.426 0.000 2.319 171 H HA -0.089 4.467 4.556 0.000 0.000 0.299 171 H C 2.624 177.688 175.328 -0.440 0.000 1.092 171 H CA 2.168 57.920 56.048 -0.493 0.000 1.302 171 H CB -0.143 29.255 29.762 -0.608 0.000 1.373 171 H HN 0.255 nan 8.280 nan 0.000 0.497 172 R N 0.286 120.574 120.500 -0.355 0.000 2.105 172 R HA -0.153 4.187 4.340 0.000 0.000 0.239 172 R C 2.537 178.691 176.300 -0.244 0.000 1.135 172 R CA 1.653 57.546 56.100 -0.346 0.000 0.967 172 R CB -0.185 29.872 30.300 -0.404 0.000 0.861 172 R HN 0.327 nan 8.270 nan 0.000 0.442 173 R N 0.013 120.382 120.500 -0.218 0.000 2.081 173 R HA -0.087 4.253 4.340 0.000 0.000 0.235 173 R C 2.090 178.126 176.300 -0.441 0.000 1.131 173 R CA 1.479 57.387 56.100 -0.319 0.000 0.960 173 R CB -0.104 29.893 30.300 -0.505 0.000 0.856 173 R HN 0.110 nan 8.270 nan 0.000 0.436 174 V N 1.407 120.964 119.914 -0.594 0.000 2.343 174 V HA -0.256 3.864 4.120 0.000 0.000 0.247 174 V C 2.370 177.964 176.094 -0.834 0.000 1.051 174 V CA 1.663 63.520 62.300 -0.739 0.000 1.036 174 V CB -0.397 30.860 31.823 -0.942 0.000 0.654 174 V HN 0.341 nan 8.190 nan 0.000 0.451 175 L N -0.433 120.364 121.223 -0.710 0.000 2.017 175 L HA -0.167 4.174 4.340 0.000 0.000 0.208 175 L C 2.500 179.325 176.870 -0.075 0.000 1.073 175 L CA 1.323 55.912 54.840 -0.418 0.000 0.745 175 L CB -0.730 41.133 42.059 -0.327 0.000 0.894 175 L HN 0.199 nan 8.230 nan 0.000 0.432 176 V N -0.243 119.668 119.914 -0.005 0.000 2.392 176 V HA -0.291 3.829 4.120 0.000 0.000 0.249 176 V C 2.369 178.680 176.094 0.361 0.000 1.059 176 V CA 1.776 64.188 62.300 0.186 0.000 1.051 176 V CB -0.463 31.562 31.823 0.337 0.000 0.658 176 V HN 0.435 nan 8.190 nan 0.000 0.455 177 E N -0.998 119.419 120.200 0.360 0.000 2.047 177 E HA -0.210 4.140 4.350 0.000 0.000 0.191 177 E C 2.106 178.958 176.600 0.419 0.000 0.987 177 E CA 1.610 58.271 56.400 0.435 0.000 0.799 177 E CB -0.152 29.729 29.700 0.301 0.000 0.752 177 E HN 0.640 nan 8.360 nan 0.000 0.449 178 W N 0.712 122.089 121.300 0.130 0.000 2.333 178 W HA -0.157 4.503 4.660 0.000 0.000 0.316 178 W C 2.024 178.593 176.519 0.083 0.000 1.215 178 W CA 0.839 58.233 57.345 0.081 0.000 1.278 178 W CB -1.104 28.377 29.460 0.035 0.000 1.154 178 W HN 0.147 nan 8.180 nan 0.000 0.486 179 L N 0.307 121.728 121.223 0.331 0.000 2.291 179 L HA -0.108 4.232 4.340 0.000 0.000 0.214 179 L C 1.255 178.235 176.870 0.183 0.000 1.120 179 L CA 0.932 55.891 54.840 0.197 0.000 0.799 179 L CB -0.697 41.439 42.059 0.128 0.000 0.925 179 L HN -0.079 nan 8.230 nan 0.000 0.446 180 K N 0.560 121.122 120.400 0.270 0.000 3.069 180 K HA -0.226 4.094 4.320 0.000 0.000 0.267 180 K C -0.252 176.469 176.600 0.203 0.000 1.082 180 K CA 0.865 57.369 56.287 0.362 0.000 0.782 180 K CB -1.758 30.900 32.500 0.263 0.000 1.230 180 K HN 0.379 nan 8.250 nan 0.000 0.488 181 D N 0.258 120.667 120.400 0.015 0.000 2.454 181 D HA 0.247 4.887 4.640 0.000 0.000 0.247 181 D C -1.648 174.451 176.300 -0.335 0.000 1.129 181 D CA -1.954 51.968 54.000 -0.130 0.000 0.877 181 D CB 1.254 42.027 40.800 -0.045 0.000 1.082 181 D HN -0.067 nan 8.370 nan 0.000 0.537 182 P HA 0.038 nan 4.420 nan 0.000 0.267 182 P C 1.032 178.145 177.300 -0.313 0.000 1.289 182 P CA 0.024 62.744 63.100 -0.634 0.000 0.866 182 P CB 0.334 31.321 31.700 -1.187 0.000 1.309 183 S N 1.732 117.300 115.700 -0.220 0.000 2.413 183 S HA -0.267 4.203 4.470 0.000 0.000 0.237 183 S C 1.746 176.289 174.600 -0.094 0.000 1.044 183 S CA 1.694 59.816 58.200 -0.130 0.000 1.024 183 S CB -1.319 61.827 63.200 -0.090 0.000 0.829 183 S HN 0.472 nan 8.310 nan 0.000 0.475 184 Q N -0.613 119.136 119.800 -0.085 0.000 2.219 184 Q HA 0.339 4.679 4.340 0.000 0.000 0.209 184 Q C 1.155 177.160 176.000 0.007 0.000 0.854 184 Q CA -0.282 55.496 55.803 -0.042 0.000 0.960 184 Q CB 0.156 28.866 28.738 -0.047 0.000 1.116 184 Q HN 0.301 nan 8.270 nan 0.000 0.500 185 E N 1.957 122.154 120.200 -0.006 0.000 2.015 185 E HA -0.086 4.264 4.350 0.000 0.000 0.191 185 E C 2.036 178.697 176.600 0.103 0.000 0.991 185 E CA 0.940 57.404 56.400 0.106 0.000 0.802 185 E CB -0.250 29.493 29.700 0.071 0.000 0.759 185 E HN 0.384 nan 8.360 nan 0.000 0.447 186 L N 0.858 122.064 121.223 -0.029 0.000 2.081 186 L HA -0.215 4.125 4.340 0.000 0.000 0.212 186 L C 2.635 179.429 176.870 -0.128 0.000 1.080 186 L CA 1.541 56.310 54.840 -0.118 0.000 0.754 186 L CB -0.427 41.526 42.059 -0.178 0.000 0.893 186 L HN 0.220 nan 8.230 nan 0.000 0.433 187 E N 0.011 120.179 120.200 -0.053 0.000 2.072 187 E HA -0.241 4.109 4.350 0.000 0.000 0.190 187 E C 2.167 178.775 176.600 0.013 0.000 0.982 187 E CA 0.902 57.280 56.400 -0.037 0.000 0.803 187 E CB -0.075 29.621 29.700 -0.006 0.000 0.755 187 E HN 0.360 nan 8.360 nan 0.000 0.453 188 F N 1.573 121.484 119.950 -0.065 0.000 2.095 188 F HA -0.174 4.353 4.527 0.000 0.000 0.298 188 F C 1.890 177.668 175.800 -0.036 0.000 1.104 188 F CA 1.529 59.497 58.000 -0.054 0.000 1.232 188 F CB -0.304 38.663 39.000 -0.055 0.000 0.987 188 F HN -0.004 nan 8.300 nan 0.000 0.475 189 I N 0.465 120.937 120.570 -0.163 0.000 2.226 189 I HA -0.308 3.862 4.170 0.000 0.000 0.245 189 I C 2.717 178.652 176.117 -0.305 0.000 1.100 189 I CA 1.249 62.390 61.300 -0.265 0.000 1.374 189 I CB -1.022 36.922 38.000 -0.092 0.000 1.057 189 I HN 0.265 nan 8.210 nan 0.000 0.413 190 A N 0.483 123.160 122.820 -0.238 0.000 1.978 190 A HA -0.250 4.070 4.320 0.000 0.000 0.220 190 A C 1.932 179.449 177.584 -0.112 0.000 1.170 190 A CA 2.120 54.072 52.037 -0.142 0.000 0.636 190 A CB -0.551 18.378 19.000 -0.117 0.000 0.810 190 A HN 0.386 nan 8.150 nan 0.000 0.448 191 D N -0.006 120.295 120.400 -0.166 0.000 2.103 191 D HA -0.092 4.548 4.640 0.000 0.000 0.199 191 D C 1.942 178.128 176.300 -0.190 0.000 0.978 191 D CA 0.920 54.832 54.000 -0.146 0.000 0.829 191 D CB -0.280 40.439 40.800 -0.135 0.000 0.981 191 D HN 0.334 nan 8.370 nan 0.000 0.464 192 I N 1.133 121.505 120.570 -0.330 0.000 2.226 192 I HA -0.186 3.984 4.170 0.000 0.000 0.245 192 I C 2.416 178.442 176.117 -0.153 0.000 1.100 192 I CA 0.723 61.866 61.300 -0.262 0.000 1.374 192 I CB -0.911 36.899 38.000 -0.317 0.000 1.057 192 I HN 0.050 nan 8.210 nan 0.000 0.413 193 L N 0.424 121.535 121.223 -0.187 0.000 2.549 193 L HA -0.164 4.176 4.340 0.000 0.000 0.230 193 L C 2.104 178.945 176.870 -0.047 0.000 1.162 193 L CA 0.586 55.339 54.840 -0.146 0.000 0.834 193 L CB -0.605 41.316 42.059 -0.228 0.000 0.947 193 L HN 0.367 nan 8.230 nan 0.000 0.452 194 N N 0.333 119.003 118.700 -0.049 0.000 2.376 194 N HA -0.147 4.593 4.740 0.000 0.000 0.177 194 N C 1.731 177.237 175.510 -0.007 0.000 1.024 194 N CA 0.741 53.781 53.050 -0.016 0.000 0.893 194 N CB 0.286 38.762 38.487 -0.018 0.000 0.980 194 N HN 0.573 nan 8.380 nan 0.000 0.439 195 Q N -0.349 119.440 119.800 -0.017 0.000 2.360 195 Q HA 0.039 4.379 4.340 0.000 0.000 0.202 195 Q C -0.857 175.154 176.000 0.018 0.000 0.915 195 Q CA 0.497 56.300 55.803 -0.000 0.000 0.943 195 Q CB 0.539 29.271 28.738 -0.009 0.000 1.064 195 Q HN -0.104 nan 8.270 nan 0.000 0.511 196 D N -0.502 119.912 120.400 0.023 0.000 2.266 196 D HA 0.149 4.789 4.640 0.000 0.000 0.218 196 D C -0.409 175.935 176.300 0.073 0.000 1.311 196 D CA 0.167 54.199 54.000 0.053 0.000 0.918 196 D CB 0.754 41.591 40.800 0.061 0.000 1.530 196 D HN 0.101 nan 8.370 nan 0.000 0.514 197 A N 3.170 126.055 122.820 0.107 0.000 2.248 197 A HA -0.044 4.276 4.320 0.000 0.000 0.210 197 A C 1.375 179.188 177.584 0.383 0.000 1.174 197 A CA 0.872 53.024 52.037 0.192 0.000 0.750 197 A CB 0.048 19.150 19.000 0.170 0.000 0.780 197 A HN 0.406 nan 8.150 nan 0.000 0.478 198 K N -0.236 120.336 120.400 0.287 0.000 2.447 198 K HA 0.081 4.401 4.320 0.000 0.000 0.205 198 K C 0.095 176.879 176.600 0.307 0.000 1.059 198 K CA -0.414 56.071 56.287 0.330 0.000 1.065 198 K CB 0.284 32.893 32.500 0.182 0.000 0.885 198 K HN 0.299 nan 8.250 nan 0.000 0.545 199 N N 1.471 120.299 118.700 0.214 0.000 2.386 199 N HA -0.139 4.601 4.740 0.000 0.000 0.273 199 N C 0.492 176.082 175.510 0.133 0.000 1.331 199 N CA 0.522 53.651 53.050 0.132 0.000 0.891 199 N CB 0.225 38.738 38.487 0.044 0.000 1.139 199 N HN 0.186 nan 8.380 nan 0.000 0.487 200 Y N 4.743 125.022 120.300 -0.035 0.000 2.207 200 Y HA -0.240 4.310 4.550 0.000 0.000 0.287 200 Y C 2.082 177.804 175.900 -0.297 0.000 1.156 200 Y CA 1.719 59.746 58.100 -0.121 0.000 1.182 200 Y CB 0.029 38.345 38.460 -0.241 0.000 0.979 200 Y HN 0.714 nan 8.280 nan 0.000 0.521 201 H N -1.262 117.646 119.070 -0.270 0.000 2.353 201 H HA -0.144 4.412 4.556 0.000 0.000 0.300 201 H C 2.335 176.982 175.328 -1.134 0.000 1.090 201 H CA 1.244 56.816 56.048 -0.794 0.000 1.327 201 H CB -0.656 28.330 29.762 -1.293 0.000 1.383 201 H HN 0.484 nan 8.280 nan 0.000 0.508 202 A N 0.946 123.271 122.820 -0.825 0.000 1.858 202 A HA -0.174 4.146 4.320 0.000 0.000 0.216 202 A C 2.299 179.587 177.584 -0.493 0.000 1.190 202 A CA 1.346 52.936 52.037 -0.745 0.000 0.617 202 A CB -1.222 17.487 19.000 -0.487 0.000 0.827 202 A HN 0.437 nan 8.150 nan 0.000 0.443 203 W N -0.348 120.773 121.300 -0.298 0.000 2.363 203 W HA -0.136 4.524 4.660 -0.000 0.000 0.296 203 W C 2.654 178.986 176.519 -0.311 0.000 1.212 203 W CA 1.442 58.621 57.345 -0.277 0.000 1.260 203 W CB -0.178 29.076 29.460 -0.343 0.000 1.131 203 W HN 0.508 nan 8.180 nan 0.000 0.530 204 Q N -0.451 119.251 119.800 -0.164 0.000 2.050 204 Q HA -0.293 4.047 4.340 0.000 0.000 0.202 204 Q C 2.108 178.113 176.000 0.009 0.000 0.980 204 Q CA 2.067 57.795 55.803 -0.125 0.000 0.840 204 Q CB -0.398 28.272 28.738 -0.113 0.000 0.898 204 Q HN 0.379 nan 8.270 nan 0.000 0.424 205 H N -0.015 118.990 119.070 -0.108 0.000 2.353 205 H HA -0.066 4.490 4.556 0.000 0.000 0.300 205 H C 2.077 177.516 175.328 0.185 0.000 1.090 205 H CA 1.979 58.088 56.048 0.102 0.000 1.327 205 H CB 0.106 29.947 29.762 0.132 0.000 1.383 205 H HN 0.117 nan 8.280 nan 0.000 0.508 206 R N 0.020 120.566 120.500 0.077 0.000 2.081 206 R HA -0.138 4.202 4.340 0.000 0.000 0.235 206 R C 2.251 178.543 176.300 -0.014 0.000 1.131 206 R CA 1.840 57.946 56.100 0.009 0.000 0.960 206 R CB 0.012 30.274 30.300 -0.064 0.000 0.856 206 R HN 0.527 nan 8.270 nan 0.000 0.436 207 Q N -1.118 118.647 119.800 -0.058 0.000 2.119 207 Q HA -0.211 4.129 4.340 0.000 0.000 0.201 207 Q C 1.677 177.703 176.000 0.044 0.000 0.972 207 Q CA 1.478 57.175 55.803 -0.177 0.000 0.847 207 Q CB -0.191 28.199 28.738 -0.580 0.000 0.903 207 Q HN 0.462 nan 8.270 nan 0.000 0.433 208 W N 0.977 122.225 121.300 -0.086 0.000 2.354 208 W HA -0.211 4.450 4.660 0.000 0.000 0.315 208 W C 1.840 178.344 176.519 -0.026 0.000 1.206 208 W CA 1.370 58.691 57.345 -0.041 0.000 1.290 208 W CB -0.489 28.925 29.460 -0.077 0.000 1.152 208 W HN -0.190 nan 8.180 nan 0.000 0.489 209 V N 1.631 121.399 119.914 -0.244 0.000 2.233 209 V HA -0.365 3.755 4.120 0.000 0.000 0.247 209 V C 2.351 178.259 176.094 -0.310 0.000 1.050 209 V CA 2.422 64.478 62.300 -0.408 0.000 1.010 209 V CB -1.115 30.588 31.823 -0.200 0.000 0.637 209 V HN 0.252 nan 8.190 nan 0.000 0.444 210 I N -0.437 119.960 120.570 -0.288 0.000 2.194 210 I HA -0.360 3.810 4.170 0.000 0.000 0.246 210 I C 2.651 178.354 176.117 -0.690 0.000 1.093 210 I CA 2.125 63.124 61.300 -0.501 0.000 1.355 210 I CB -0.332 37.366 38.000 -0.503 0.000 1.046 210 I HN 0.391 nan 8.210 nan 0.000 0.413 211 Q N 0.764 120.328 119.800 -0.394 0.000 2.049 211 Q HA -0.255 4.085 4.340 0.000 0.000 0.198 211 Q C 2.076 177.955 176.000 -0.202 0.000 0.971 211 Q CA 1.596 57.313 55.803 -0.142 0.000 0.833 211 Q CB 0.013 28.839 28.738 0.146 0.000 0.896 211 Q HN 0.261 nan 8.270 nan 0.000 0.434 212 E N -0.536 119.399 120.200 -0.442 0.000 2.110 212 E HA -0.142 4.208 4.350 0.000 0.000 0.193 212 E C 0.308 176.451 176.600 -0.761 0.000 0.988 212 E CA 1.237 57.232 56.400 -0.675 0.000 0.804 212 E CB 0.000 28.969 29.700 -1.219 0.000 0.745 212 E HN 0.442 nan 8.360 nan 0.000 0.458 213 F N -0.165 119.564 119.950 -0.368 0.000 2.668 213 F HA 0.384 4.911 4.527 0.000 0.000 0.301 213 F C 0.328 176.011 175.800 -0.195 0.000 1.106 213 F CA -0.286 57.567 58.000 -0.245 0.000 1.289 213 F CB 0.090 38.938 39.000 -0.255 0.000 1.006 213 F HN -0.173 nan 8.300 nan 0.000 0.535 214 R N 1.969 122.414 120.500 -0.091 0.000 3.092 214 R HA -0.200 4.140 4.340 0.000 0.000 0.245 214 R C -1.212 175.007 176.300 -0.134 0.000 0.881 214 R CA 0.209 56.288 56.100 -0.034 0.000 0.614 214 R CB -1.460 28.931 30.300 0.153 0.000 1.128 214 R HN 0.471 nan 8.270 nan 0.000 0.483 215 L N 1.706 122.676 121.223 -0.422 0.000 3.048 215 L HA 0.195 4.535 4.340 0.000 0.000 0.234 215 L C 0.759 177.443 176.870 -0.311 0.000 1.318 215 L CA -0.567 54.112 54.840 -0.269 0.000 1.109 215 L CB -0.007 41.917 42.059 -0.225 0.000 1.480 215 L HN 0.384 nan 8.230 nan 0.000 0.495 216 W N -0.398 120.886 121.300 -0.027 0.000 2.523 216 W HA -0.039 4.621 4.660 0.000 0.000 0.278 216 W C 1.908 178.407 176.519 -0.033 0.000 1.236 216 W CA -0.044 57.276 57.345 -0.043 0.000 1.306 216 W CB -0.110 29.296 29.460 -0.089 0.000 1.101 216 W HN 0.324 nan 8.180 nan 0.000 0.577 217 D N 0.554 121.058 120.400 0.173 0.000 2.242 217 D HA -0.283 4.357 4.640 0.000 0.000 0.190 217 D C 0.879 177.219 176.300 0.066 0.000 1.012 217 D CA 1.954 56.009 54.000 0.092 0.000 0.875 217 D CB -0.812 40.020 40.800 0.054 0.000 0.922 217 D HN 0.471 nan 8.370 nan 0.000 0.448 218 N N -0.700 118.033 118.700 0.055 0.000 2.171 218 N HA -0.009 4.731 4.740 0.000 0.000 0.212 218 N C 1.216 176.780 175.510 0.091 0.000 1.184 218 N CA -0.169 52.913 53.050 0.054 0.000 0.888 218 N CB 0.743 39.246 38.487 0.028 0.000 1.038 218 N HN -0.041 nan 8.380 nan 0.000 0.517 219 E N 1.380 121.648 120.200 0.114 0.000 2.072 219 E HA -0.096 4.254 4.350 0.000 0.000 0.191 219 E C 1.689 178.402 176.600 0.188 0.000 0.985 219 E CA 0.766 57.276 56.400 0.184 0.000 0.801 219 E CB -0.056 29.772 29.700 0.214 0.000 0.750 219 E HN 0.186 nan 8.360 nan 0.000 0.452 220 L N 0.913 122.203 121.223 0.111 0.000 2.127 220 L HA -0.164 4.176 4.340 0.000 0.000 0.211 220 L C 2.267 179.137 176.870 -0.000 0.000 1.089 220 L CA 1.907 56.763 54.840 0.027 0.000 0.757 220 L CB -0.524 41.518 42.059 -0.029 0.000 0.899 220 L HN 0.275 nan 8.230 nan 0.000 0.434 221 Q N -2.139 117.687 119.800 0.044 0.000 2.096 221 Q HA -0.251 4.089 4.340 0.000 0.000 0.197 221 Q C 2.231 178.276 176.000 0.075 0.000 0.964 221 Q CA 1.432 57.257 55.803 0.037 0.000 0.838 221 Q CB -0.331 28.436 28.738 0.050 0.000 0.906 221 Q HN 0.604 nan 8.270 nan 0.000 0.444 222 Y N 0.598 120.903 120.300 0.008 0.000 2.224 222 Y HA -0.221 4.329 4.550 0.000 0.000 0.289 222 Y C 1.945 177.862 175.900 0.029 0.000 1.146 222 Y CA 1.370 59.486 58.100 0.026 0.000 1.182 222 Y CB -0.364 38.125 38.460 0.049 0.000 0.983 222 Y HN -0.059 nan 8.280 nan 0.000 0.524 223 V N 0.498 120.405 119.914 -0.012 0.000 2.261 223 V HA -0.306 3.814 4.120 0.000 0.000 0.246 223 V C 2.182 178.148 176.094 -0.213 0.000 1.047 223 V CA 2.307 64.522 62.300 -0.142 0.000 1.015 223 V CB -0.659 31.104 31.823 -0.101 0.000 0.642 223 V HN 0.378 nan 8.190 nan 0.000 0.446 224 D N -0.707 119.599 120.400 -0.157 0.000 2.158 224 D HA -0.218 4.422 4.640 0.000 0.000 0.197 224 D C 2.181 178.424 176.300 -0.095 0.000 0.995 224 D CA 1.430 55.364 54.000 -0.110 0.000 0.846 224 D CB -0.131 40.628 40.800 -0.070 0.000 0.941 224 D HN 0.497 nan 8.370 nan 0.000 0.456 225 Q N 0.390 120.120 119.800 -0.117 0.000 2.046 225 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 225 Q C 2.502 178.408 176.000 -0.156 0.000 0.975 225 Q CA 0.659 56.396 55.803 -0.111 0.000 0.836 225 Q CB -0.125 28.558 28.738 -0.092 0.000 0.896 225 Q HN 0.319 nan 8.270 nan 0.000 0.428 226 L N 0.533 121.597 121.223 -0.265 0.000 2.093 226 L HA -0.145 4.195 4.340 0.000 0.000 0.208 226 L C 2.506 179.284 176.870 -0.152 0.000 1.085 226 L CA 0.550 55.255 54.840 -0.226 0.000 0.755 226 L CB -0.291 41.593 42.059 -0.292 0.000 0.904 226 L HN 0.276 nan 8.230 nan 0.000 0.435 227 L N -0.368 120.739 121.223 -0.193 0.000 2.265 227 L HA -0.205 4.135 4.340 0.000 0.000 0.215 227 L C 2.496 179.312 176.870 -0.090 0.000 1.117 227 L CA 1.152 55.878 54.840 -0.190 0.000 0.782 227 L CB -0.291 41.579 42.059 -0.314 0.000 0.914 227 L HN 0.265 nan 8.230 nan 0.000 0.441 228 K N -0.216 120.140 120.400 -0.073 0.000 2.167 228 K HA -0.100 4.220 4.320 0.000 0.000 0.203 228 K C 1.794 178.380 176.600 -0.023 0.000 1.052 228 K CA 0.831 57.096 56.287 -0.038 0.000 0.956 228 K CB 0.097 32.580 32.500 -0.030 0.000 0.735 228 K HN 0.409 nan 8.250 nan 0.000 0.451 229 E N 0.546 120.727 120.200 -0.032 0.000 2.152 229 E HA -0.122 4.228 4.350 0.000 0.000 0.192 229 E C -0.004 176.600 176.600 0.007 0.000 0.983 229 E CA 0.733 57.125 56.400 -0.012 0.000 0.818 229 E CB 0.168 29.857 29.700 -0.019 0.000 0.758 229 E HN 0.105 nan 8.360 nan 0.000 0.467 230 D N -0.405 120.000 120.400 0.008 0.000 2.362 230 D HA -0.031 4.609 4.640 0.000 0.000 0.228 230 D C -0.117 176.218 176.300 0.058 0.000 1.326 230 D CA -0.180 53.843 54.000 0.039 0.000 0.927 230 D CB 0.963 41.792 40.800 0.047 0.000 1.501 230 D HN -0.132 nan 8.370 nan 0.000 0.519 231 V N 4.313 124.277 119.914 0.084 0.000 3.186 231 V HA -0.011 4.109 4.120 0.000 0.000 0.270 231 V C 1.653 177.930 176.094 0.304 0.000 1.149 231 V CA 1.522 63.928 62.300 0.176 0.000 1.160 231 V CB -0.371 31.548 31.823 0.159 0.000 0.758 231 V HN 0.441 nan 8.190 nan 0.000 0.516 232 R N 0.139 120.751 120.500 0.187 0.000 2.334 232 R HA 0.130 4.470 4.340 0.000 0.000 0.216 232 R C 0.789 177.183 176.300 0.157 0.000 0.905 232 R CA -0.173 56.022 56.100 0.158 0.000 1.064 232 R CB -0.074 30.291 30.300 0.108 0.000 1.046 232 R HN 0.380 nan 8.270 nan 0.000 0.508 233 N N 1.782 120.578 118.700 0.160 0.000 2.406 233 N HA -0.080 4.660 4.740 0.000 0.000 0.274 233 N C 0.436 176.033 175.510 0.145 0.000 1.249 233 N CA 0.297 53.413 53.050 0.110 0.000 0.951 233 N CB 0.546 39.072 38.487 0.064 0.000 1.241 233 N HN 0.056 nan 8.380 nan 0.000 0.485 234 N N 1.968 120.726 118.700 0.096 0.000 2.205 234 N HA -0.120 4.620 4.740 0.000 0.000 0.186 234 N C 1.130 176.614 175.510 -0.043 0.000 1.015 234 N CA 1.370 54.464 53.050 0.073 0.000 0.862 234 N CB 0.233 38.725 38.487 0.010 0.000 0.986 234 N HN 0.381 nan 8.380 nan 0.000 0.429 235 S N -0.988 114.585 115.700 -0.211 0.000 2.382 235 S HA -0.070 4.400 4.470 0.000 0.000 0.228 235 S C 1.957 176.056 174.600 -0.835 0.000 1.027 235 S CA 1.016 58.840 58.200 -0.626 0.000 0.991 235 S CB -0.225 62.426 63.200 -0.914 0.000 0.823 235 S HN 0.191 nan 8.310 nan 0.000 0.469 236 V N -0.193 119.390 119.914 -0.551 0.000 2.427 236 V HA -0.126 3.994 4.120 0.000 0.000 0.248 236 V C 1.828 177.698 176.094 -0.373 0.000 1.051 236 V CA 1.236 63.243 62.300 -0.489 0.000 1.048 236 V CB -0.777 30.860 31.823 -0.311 0.000 0.666 236 V HN 0.567 nan 8.190 nan 0.000 0.456 237 W N 0.538 121.693 121.300 -0.241 0.000 2.402 237 W HA -0.123 4.537 4.660 -0.000 0.000 0.286 237 W C 2.499 178.947 176.519 -0.118 0.000 1.221 237 W CA 1.605 58.824 57.345 -0.211 0.000 1.257 237 W CB -0.461 28.899 29.460 -0.166 0.000 1.120 237 W HN 0.302 nan 8.180 nan 0.000 0.551 238 N N 0.159 118.895 118.700 0.060 0.000 2.142 238 N HA -0.228 4.512 4.740 0.000 0.000 0.186 238 N C 1.722 177.293 175.510 0.102 0.000 1.023 238 N CA 1.638 54.728 53.050 0.067 0.000 0.852 238 N CB -0.332 38.105 38.487 -0.084 0.000 0.998 238 N HN 0.020 nan 8.380 nan 0.000 0.424 239 Q N 0.724 120.472 119.800 -0.086 0.000 2.124 239 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 239 Q C 2.104 178.250 176.000 0.244 0.000 0.977 239 Q CA 1.398 57.252 55.803 0.084 0.000 0.850 239 Q CB -0.221 28.497 28.738 -0.035 0.000 0.901 239 Q HN 0.331 nan 8.270 nan 0.000 0.429 240 R N -0.962 119.584 120.500 0.077 0.000 2.083 240 R HA -0.218 4.122 4.340 0.000 0.000 0.237 240 R C 2.363 178.825 176.300 0.269 0.000 1.137 240 R CA 1.727 57.857 56.100 0.051 0.000 0.951 240 R CB -0.525 29.633 30.300 -0.236 0.000 0.851 240 R HN 0.513 nan 8.270 nan 0.000 0.434 241 H N -0.303 118.989 119.070 0.370 0.000 2.421 241 H HA -0.177 4.379 4.556 0.000 0.000 0.298 241 H C 1.824 177.391 175.328 0.397 0.000 1.087 241 H CA 1.817 58.182 56.048 0.529 0.000 1.330 241 H CB -0.223 29.846 29.762 0.511 0.000 1.388 241 H HN 0.251 nan 8.280 nan 0.000 0.526 242 F N 1.172 121.321 119.950 0.332 0.000 2.075 242 F HA -0.200 4.327 4.527 0.000 0.000 0.297 242 F C 2.376 178.319 175.800 0.238 0.000 1.113 242 F CA 1.581 59.753 58.000 0.288 0.000 1.218 242 F CB -0.893 38.271 39.000 0.273 0.000 0.984 242 F HN -0.046 nan 8.300 nan 0.000 0.472 243 V N 1.280 121.269 119.914 0.126 0.000 2.233 243 V HA -0.337 3.783 4.120 0.000 0.000 0.247 243 V C 2.548 178.504 176.094 -0.230 0.000 1.050 243 V CA 2.388 64.690 62.300 0.004 0.000 1.010 243 V CB -0.760 31.157 31.823 0.157 0.000 0.637 243 V HN 0.409 nan 8.190 nan 0.000 0.444 244 I N 1.190 121.651 120.570 -0.182 0.000 2.163 244 I HA -0.268 3.902 4.170 0.000 0.000 0.243 244 I C 2.639 178.478 176.117 -0.464 0.000 1.085 244 I CA 2.084 63.162 61.300 -0.370 0.000 1.347 244 I CB -0.615 37.097 38.000 -0.480 0.000 1.044 244 I HN 0.510 nan 8.210 nan 0.000 0.408 245 S N 0.261 115.752 115.700 -0.347 0.000 2.474 245 S HA -0.093 4.377 4.470 0.000 0.000 0.235 245 S C 1.519 175.932 174.600 -0.312 0.000 0.997 245 S CA 0.900 58.950 58.200 -0.251 0.000 0.949 245 S CB -0.389 62.728 63.200 -0.138 0.000 0.766 245 S HN 0.445 nan 8.310 nan 0.000 0.517 246 N N 1.128 119.519 118.700 -0.514 0.000 2.280 246 N HA 0.112 4.852 4.740 0.000 0.000 0.192 246 N C 1.155 176.113 175.510 -0.920 0.000 1.109 246 N CA 1.109 53.696 53.050 -0.771 0.000 0.855 246 N CB 0.753 38.479 38.487 -1.267 0.000 0.974 246 N HN 0.820 nan 8.380 nan 0.000 0.482 247 T N -2.873 111.269 114.554 -0.687 0.000 2.995 247 T HA -0.008 4.342 4.350 0.000 0.000 0.170 247 T C 1.930 176.409 174.700 -0.368 0.000 0.844 247 T CA 0.873 62.638 62.100 -0.560 0.000 1.137 247 T CB -0.691 67.892 68.868 -0.476 0.000 2.193 247 T HN 0.003 nan 8.240 nan 0.000 0.384 248 T N -0.310 114.049 114.554 -0.324 0.000 2.867 248 T HA 0.400 4.750 4.350 0.000 0.000 0.268 248 T C 1.519 176.061 174.700 -0.263 0.000 1.057 248 T CA 1.063 63.006 62.100 -0.261 0.000 1.136 248 T CB -1.377 67.342 68.868 -0.248 0.000 0.874 248 T HN 1.751 nan 8.240 nan 0.000 0.466 249 G N 0.325 108.917 108.800 -0.347 0.000 2.796 249 G HA2 -0.158 3.802 3.960 0.000 0.000 0.571 249 G HA3 -0.158 3.802 3.960 0.000 0.000 0.571 249 G C -0.236 174.443 174.900 -0.369 0.000 1.370 249 G CA -0.141 44.794 45.100 -0.275 0.000 0.856 249 G HN 0.371 nan 8.290 nan 0.000 0.538 250 Y N 0.092 120.336 120.300 -0.094 0.000 2.481 250 Y HA 0.348 4.898 4.550 0.000 0.000 0.247 250 Y C 2.674 178.552 175.900 -0.036 0.000 1.151 250 Y CA 0.867 58.926 58.100 -0.068 0.000 1.238 250 Y CB 0.957 39.375 38.460 -0.070 0.000 1.179 250 Y HN 0.418 nan 8.280 nan 0.000 0.524 251 S N -0.555 115.187 115.700 0.070 0.000 2.453 251 S HA -0.120 4.350 4.470 0.000 0.000 0.231 251 S C 0.571 175.188 174.600 0.028 0.000 1.005 251 S CA 0.652 58.883 58.200 0.052 0.000 0.949 251 S CB -0.211 63.004 63.200 0.026 0.000 0.774 251 S HN 0.352 nan 8.310 nan 0.000 0.510 252 D N 1.684 122.080 120.400 -0.007 0.000 2.348 252 D HA 0.088 4.728 4.640 0.000 0.000 0.259 252 D C 0.955 177.260 176.300 0.008 0.000 1.296 252 D CA -0.041 53.950 54.000 -0.015 0.000 0.931 252 D CB 0.274 41.042 40.800 -0.053 0.000 1.067 252 D HN 0.094 nan 8.370 nan 0.000 0.503 253 R N 2.808 123.325 120.500 0.028 0.000 2.226 253 R HA -0.209 4.131 4.340 0.000 0.000 0.246 253 R C 1.841 178.159 176.300 0.031 0.000 1.161 253 R CA 1.464 57.592 56.100 0.047 0.000 0.997 253 R CB -0.052 30.280 30.300 0.054 0.000 0.870 253 R HN 0.493 nan 8.270 nan 0.000 0.465 254 A N 0.319 123.145 122.820 0.010 0.000 1.897 254 A HA -0.076 4.245 4.320 0.000 0.000 0.215 254 A C 2.287 179.867 177.584 -0.005 0.000 1.181 254 A CA 1.143 53.181 52.037 0.001 0.000 0.620 254 A CB -0.224 18.769 19.000 -0.011 0.000 0.821 254 A HN 0.113 nan 8.150 nan 0.000 0.443 255 V N -0.278 119.621 119.914 -0.024 0.000 2.323 255 V HA -0.182 3.938 4.120 0.000 0.000 0.244 255 V C 2.451 178.553 176.094 0.013 0.000 1.041 255 V CA 1.716 63.987 62.300 -0.049 0.000 1.025 255 V CB -0.832 30.911 31.823 -0.134 0.000 0.656 255 V HN 0.549 nan 8.190 nan 0.000 0.451 256 L N 0.639 121.896 121.223 0.057 0.000 2.012 256 L HA -0.221 4.119 4.340 0.000 0.000 0.210 256 L C 2.496 179.405 176.870 0.065 0.000 1.073 256 L CA 2.474 57.384 54.840 0.116 0.000 0.748 256 L CB -0.776 41.340 42.059 0.096 0.000 0.891 256 L HN 0.504 nan 8.230 nan 0.000 0.431 257 E N -0.614 119.610 120.200 0.040 0.000 2.051 257 E HA -0.308 4.042 4.350 0.000 0.000 0.192 257 E C 2.453 179.080 176.600 0.046 0.000 0.991 257 E CA 1.309 57.727 56.400 0.028 0.000 0.799 257 E CB -0.266 29.451 29.700 0.028 0.000 0.748 257 E HN 0.495 nan 8.360 nan 0.000 0.449 258 R N 0.247 120.775 120.500 0.048 0.000 2.091 258 R HA -0.171 4.169 4.340 0.000 0.000 0.238 258 R C 2.094 178.468 176.300 0.123 0.000 1.136 258 R CA 1.700 57.836 56.100 0.061 0.000 0.959 258 R CB -0.054 30.258 30.300 0.020 0.000 0.856 258 R HN 0.164 nan 8.270 nan 0.000 0.437 259 E N 0.139 120.427 120.200 0.146 0.000 2.072 259 E HA -0.119 4.231 4.350 0.000 0.000 0.191 259 E C 2.111 178.889 176.600 0.297 0.000 0.985 259 E CA 1.094 57.661 56.400 0.279 0.000 0.801 259 E CB -0.260 29.664 29.700 0.374 0.000 0.750 259 E HN 0.197 nan 8.360 nan 0.000 0.452 260 V N 1.312 121.313 119.914 0.144 0.000 2.343 260 V HA -0.257 3.863 4.120 0.000 0.000 0.247 260 V C 2.524 178.647 176.094 0.048 0.000 1.051 260 V CA 1.806 64.137 62.300 0.052 0.000 1.036 260 V CB -0.431 31.359 31.823 -0.055 0.000 0.654 260 V HN 0.188 nan 8.190 nan 0.000 0.451 261 Q N -0.665 119.175 119.800 0.067 0.000 2.079 261 Q HA -0.221 4.119 4.340 0.000 0.000 0.200 261 Q C 2.047 178.093 176.000 0.077 0.000 0.974 261 Q CA 2.007 57.836 55.803 0.043 0.000 0.840 261 Q CB -0.627 28.140 28.738 0.048 0.000 0.898 261 Q HN 0.736 nan 8.270 nan 0.000 0.430 262 Y N 0.110 120.431 120.300 0.036 0.000 2.165 262 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 262 Y C 2.026 177.975 175.900 0.082 0.000 1.155 262 Y CA 2.248 60.377 58.100 0.048 0.000 1.164 262 Y CB -0.433 38.065 38.460 0.063 0.000 0.978 262 Y HN 0.136 nan 8.280 nan 0.000 0.513 263 T N 1.154 115.840 114.554 0.219 0.000 2.737 263 T HA -0.157 4.193 4.350 0.000 0.000 0.265 263 T C 2.032 176.646 174.700 -0.143 0.000 1.038 263 T CA 1.632 63.818 62.100 0.144 0.000 1.144 263 T CB -0.580 68.444 68.868 0.260 0.000 0.866 263 T HN 0.309 nan 8.240 nan 0.000 0.434 264 L N 0.900 122.021 121.223 -0.170 0.000 2.127 264 L HA -0.126 4.214 4.340 0.000 0.000 0.211 264 L C 2.872 179.607 176.870 -0.226 0.000 1.089 264 L CA 1.080 55.765 54.840 -0.260 0.000 0.757 264 L CB -0.489 41.446 42.059 -0.207 0.000 0.899 264 L HN 0.173 nan 8.230 nan 0.000 0.434 265 E N -0.387 119.702 120.200 -0.185 0.000 2.072 265 E HA -0.176 4.174 4.350 0.000 0.000 0.191 265 E C 2.262 178.751 176.600 -0.185 0.000 0.985 265 E CA 1.125 57.419 56.400 -0.178 0.000 0.801 265 E CB -0.167 29.425 29.700 -0.180 0.000 0.750 265 E HN 0.376 nan 8.360 nan 0.000 0.452 266 M N 0.116 119.580 119.600 -0.227 0.000 2.175 266 M HA -0.054 4.426 4.480 0.000 0.000 0.264 266 M C 2.456 178.697 176.300 -0.098 0.000 1.063 266 M CA 0.961 56.178 55.300 -0.139 0.000 1.119 266 M CB -0.832 31.752 32.600 -0.026 0.000 1.377 266 M HN 0.078 nan 8.290 nan 0.000 0.415 267 I N -0.235 120.215 120.570 -0.200 0.000 2.226 267 I HA -0.311 3.859 4.170 0.000 0.000 0.245 267 I C 2.502 178.589 176.117 -0.050 0.000 1.100 267 I CA 1.193 62.360 61.300 -0.222 0.000 1.374 267 I CB -0.434 37.245 38.000 -0.535 0.000 1.057 267 I HN 0.206 nan 8.210 nan 0.000 0.413 268 K N 0.327 120.661 120.400 -0.109 0.000 2.147 268 K HA -0.126 4.194 4.320 0.000 0.000 0.205 268 K C 1.890 178.569 176.600 0.132 0.000 1.049 268 K CA 1.006 57.260 56.287 -0.054 0.000 0.936 268 K CB -0.684 31.709 32.500 -0.178 0.000 0.722 268 K HN 0.214 nan 8.250 nan 0.000 0.446 269 L N -0.491 120.762 121.223 0.051 0.000 2.109 269 L HA 0.042 4.382 4.340 0.000 0.000 0.207 269 L C 0.826 177.754 176.870 0.096 0.000 1.086 269 L CA 1.331 56.210 54.840 0.065 0.000 0.760 269 L CB 0.070 42.140 42.059 0.019 0.000 0.910 269 L HN 0.000 nan 8.230 nan 0.000 0.437 270 V N 0.740 120.718 119.914 0.106 0.000 2.558 270 V HA 0.205 4.325 4.120 0.000 0.000 0.261 270 V C -1.581 174.629 176.094 0.194 0.000 0.958 270 V CA -0.788 61.596 62.300 0.141 0.000 0.852 270 V CB 1.318 33.214 31.823 0.121 0.000 1.067 270 V HN 0.037 nan 8.190 nan 0.000 0.468 271 P HA -0.175 nan 4.420 nan 0.000 0.217 271 P C 0.530 178.134 177.300 0.507 0.000 1.148 271 P CA 1.213 64.547 63.100 0.391 0.000 0.828 271 P CB 0.291 32.218 31.700 0.380 0.000 0.783 272 H N 0.381 119.642 119.070 0.319 0.000 2.726 272 H HA 0.390 4.946 4.556 0.000 0.000 0.244 272 H C -0.595 174.958 175.328 0.376 0.000 1.669 272 H CA -0.463 55.819 56.048 0.390 0.000 1.293 272 H CB -1.041 28.857 29.762 0.226 0.000 1.640 272 H HN -0.124 nan 8.280 nan 0.000 0.553 273 N N 2.808 121.624 118.700 0.194 0.000 2.621 273 N HA 0.010 4.750 4.740 0.000 0.000 0.271 273 N C 0.557 175.846 175.510 -0.368 0.000 1.181 273 N CA -0.358 52.659 53.050 -0.055 0.000 0.805 273 N CB 0.942 39.421 38.487 -0.012 0.000 1.351 273 N HN 0.677 nan 8.380 nan 0.000 0.539 274 E N 1.281 120.998 120.200 -0.806 0.000 2.085 274 E HA -0.155 4.195 4.350 0.000 0.000 0.194 274 E C 0.773 177.086 176.600 -0.477 0.000 0.994 274 E CA 1.341 57.146 56.400 -0.991 0.000 0.801 274 E CB 0.350 29.613 29.700 -0.728 0.000 0.743 274 E HN 0.585 nan 8.360 nan 0.000 0.453 275 S N 0.337 115.785 115.700 -0.421 0.000 2.359 275 S HA -0.239 4.231 4.470 0.000 0.000 0.223 275 S C 2.040 176.100 174.600 -0.900 0.000 1.039 275 S CA 1.256 59.145 58.200 -0.517 0.000 1.042 275 S CB -0.356 62.568 63.200 -0.459 0.000 0.915 275 S HN 0.488 nan 8.310 nan 0.000 0.439 276 A N 0.438 122.596 122.820 -1.104 0.000 1.877 276 A HA -0.134 4.186 4.320 0.000 0.000 0.216 276 A C 1.876 179.042 177.584 -0.698 0.000 1.186 276 A CA 1.483 52.717 52.037 -1.338 0.000 0.620 276 A CB -1.109 17.356 19.000 -0.892 0.000 0.822 276 A HN 0.678 nan 8.150 nan 0.000 0.443 277 W N 0.412 121.468 121.300 -0.406 0.000 2.363 277 W HA -0.112 4.548 4.660 0.000 0.000 0.296 277 W C 2.121 178.585 176.519 -0.091 0.000 1.212 277 W CA 1.102 58.350 57.345 -0.162 0.000 1.260 277 W CB -0.281 29.108 29.460 -0.117 0.000 1.131 277 W HN 0.326 nan 8.180 nan 0.000 0.530 278 N N -0.803 117.900 118.700 0.004 0.000 2.188 278 N HA -0.223 4.517 4.740 0.000 0.000 0.184 278 N C 1.391 176.901 175.510 0.000 0.000 1.018 278 N CA 1.387 54.431 53.050 -0.011 0.000 0.858 278 N CB -1.099 37.344 38.487 -0.074 0.000 0.989 278 N HN 0.218 nan 8.380 nan 0.000 0.426 279 Y N 1.457 121.654 120.300 -0.171 0.000 2.114 279 Y HA -0.130 4.420 4.550 0.000 0.000 0.284 279 Y C 2.273 178.163 175.900 -0.015 0.000 1.143 279 Y CA 1.031 59.096 58.100 -0.059 0.000 1.135 279 Y CB -0.656 37.801 38.460 -0.006 0.000 0.980 279 Y HN -0.021 nan 8.280 nan 0.000 0.499 280 L N 1.204 122.436 121.223 0.014 0.000 1.990 280 L HA -0.240 4.100 4.340 0.000 0.000 0.213 280 L C 2.439 179.363 176.870 0.091 0.000 1.072 280 L CA 2.428 57.273 54.840 0.008 0.000 0.755 280 L CB -0.983 41.068 42.059 -0.014 0.000 0.889 280 L HN 0.281 nan 8.230 nan 0.000 0.432 281 K N -1.114 119.404 120.400 0.197 0.000 2.097 281 K HA -0.096 4.224 4.320 0.000 0.000 0.205 281 K C 1.991 178.522 176.600 -0.114 0.000 1.050 281 K CA 1.124 57.404 56.287 -0.010 0.000 0.938 281 K CB -0.537 31.859 32.500 -0.173 0.000 0.718 281 K HN 0.521 nan 8.250 nan 0.000 0.442 282 G N 2.172 110.889 108.800 -0.139 0.000 2.446 282 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 282 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 282 G C 1.451 176.198 174.900 -0.255 0.000 1.168 282 G CA 1.185 46.168 45.100 -0.195 0.000 0.771 282 G HN 0.529 nan 8.290 nan 0.000 0.551 283 I N -2.168 118.167 120.570 -0.391 0.000 3.291 283 I HA 0.271 4.441 4.170 0.000 0.000 0.279 283 I C 1.821 177.775 176.117 -0.273 0.000 1.294 283 I CA 0.730 61.733 61.300 -0.496 0.000 1.428 283 I CB -0.038 37.477 38.000 -0.809 0.000 1.070 283 I HN 0.119 nan 8.210 nan 0.000 0.478 284 L N 0.520 121.643 121.223 -0.167 0.000 2.685 284 L HA 0.087 4.427 4.340 0.000 0.000 0.235 284 L C 2.628 179.509 176.870 0.017 0.000 1.070 284 L CA 0.310 55.111 54.840 -0.065 0.000 0.888 284 L CB -0.261 41.748 42.059 -0.082 0.000 1.203 284 L HN 0.236 nan 8.230 nan 0.000 0.499 285 Q N 0.279 120.050 119.800 -0.047 0.000 2.197 285 Q HA -0.249 4.091 4.340 0.000 0.000 0.207 285 Q C 0.859 176.856 176.000 -0.006 0.000 0.984 285 Q CA 2.062 57.838 55.803 -0.044 0.000 0.869 285 Q CB -0.286 28.400 28.738 -0.087 0.000 0.906 285 Q HN 0.396 nan 8.270 nan 0.000 0.426 286 D N 0.652 121.049 120.400 -0.004 0.000 2.289 286 D HA -0.044 4.596 4.640 0.000 0.000 0.207 286 D C 1.763 178.086 176.300 0.037 0.000 0.966 286 D CA 0.646 54.653 54.000 0.012 0.000 0.868 286 D CB 0.070 40.873 40.800 0.004 0.000 0.943 286 D HN 0.442 nan 8.370 nan 0.000 0.514 287 R N 0.487 121.032 120.500 0.076 0.000 2.276 287 R HA 0.231 4.571 4.340 0.000 0.000 0.196 287 R C 0.778 177.128 176.300 0.083 0.000 0.961 287 R CA 0.499 56.659 56.100 0.101 0.000 1.024 287 R CB 0.052 30.466 30.300 0.191 0.000 0.940 287 R HN -0.009 nan 8.270 nan 0.000 0.480 288 G N 1.819 110.678 108.800 0.099 0.000 3.224 288 G HA2 -0.133 3.827 3.960 0.000 0.000 0.684 288 G HA3 -0.133 3.827 3.960 0.000 0.000 0.684 288 G C 0.260 175.241 174.900 0.134 0.000 1.180 288 G CA -0.516 44.621 45.100 0.061 0.000 1.099 288 G HN 0.117 nan 8.290 nan 0.000 0.476 289 L N 1.427 122.730 121.223 0.133 0.000 2.127 289 L HA -0.166 4.174 4.340 0.000 0.000 0.211 289 L C 3.046 180.032 176.870 0.193 0.000 1.089 289 L CA 2.282 57.245 54.840 0.204 0.000 0.757 289 L CB -0.435 41.664 42.059 0.067 0.000 0.899 289 L HN 0.867 nan 8.230 nan 0.000 0.434 290 S N -0.669 115.077 115.700 0.077 0.000 2.515 290 S HA -0.097 4.373 4.470 0.000 0.000 0.231 290 S C 1.768 176.352 174.600 -0.026 0.000 0.987 290 S CA 0.263 58.487 58.200 0.040 0.000 0.936 290 S CB -0.273 62.939 63.200 0.020 0.000 0.766 290 S HN 0.407 nan 8.310 nan 0.000 0.528 291 R N -0.070 120.344 120.500 -0.143 0.000 2.319 291 R HA 0.157 4.497 4.340 0.000 0.000 0.204 291 R C -0.604 175.357 176.300 -0.564 0.000 0.954 291 R CA 0.331 56.210 56.100 -0.369 0.000 1.066 291 R CB -0.095 29.903 30.300 -0.504 0.000 0.991 291 R HN 0.504 nan 8.270 nan 0.000 0.486 292 Y N 0.391 120.710 120.300 0.032 0.000 2.638 292 Y HA 0.228 4.779 4.550 0.000 0.000 0.367 292 Y C -1.522 174.395 175.900 0.028 0.000 1.001 292 Y CA -2.850 55.269 58.100 0.032 0.000 1.133 292 Y CB 0.750 39.236 38.460 0.042 0.000 1.199 292 Y HN -0.032 nan 8.280 nan 0.000 0.642 293 P HA -0.250 nan 4.420 nan 0.000 0.218 293 P C 0.751 178.097 177.300 0.077 0.000 1.154 293 P CA 1.687 64.831 63.100 0.073 0.000 0.872 293 P CB 0.611 32.336 31.700 0.041 0.000 0.790 294 N N -0.469 118.283 118.700 0.086 0.000 2.244 294 N HA -0.088 4.652 4.740 0.000 0.000 0.183 294 N C 1.828 177.364 175.510 0.043 0.000 1.016 294 N CA 0.492 53.577 53.050 0.059 0.000 0.866 294 N CB -1.042 37.478 38.487 0.055 0.000 0.980 294 N HN 0.133 nan 8.380 nan 0.000 0.430 295 L N 0.770 122.033 121.223 0.068 0.000 2.027 295 L HA -0.030 4.310 4.340 0.000 0.000 0.206 295 L C 2.014 178.884 176.870 0.000 0.000 1.074 295 L CA 1.119 55.968 54.840 0.014 0.000 0.745 295 L CB -0.899 41.181 42.059 0.036 0.000 0.898 295 L HN 0.069 nan 8.230 nan 0.000 0.433 296 L N 0.183 121.431 121.223 0.041 0.000 2.013 296 L HA -0.267 4.073 4.340 0.000 0.000 0.212 296 L C 2.267 179.143 176.870 0.011 0.000 1.073 296 L CA 1.927 56.779 54.840 0.018 0.000 0.753 296 L CB -1.252 40.828 42.059 0.035 0.000 0.890 296 L HN 0.414 nan 8.230 nan 0.000 0.432 297 N N -0.419 118.295 118.700 0.023 0.000 2.084 297 N HA -0.246 4.494 4.740 0.000 0.000 0.190 297 N C 1.856 177.369 175.510 0.005 0.000 1.030 297 N CA 1.616 54.678 53.050 0.021 0.000 0.849 297 N CB -0.375 38.126 38.487 0.023 0.000 1.012 297 N HN 0.581 nan 8.380 nan 0.000 0.423 298 Q N 0.496 120.290 119.800 -0.010 0.000 2.181 298 Q HA -0.043 4.297 4.340 0.000 0.000 0.205 298 Q C 1.981 177.958 176.000 -0.038 0.000 0.980 298 Q CA 0.934 56.719 55.803 -0.030 0.000 0.862 298 Q CB 0.053 28.761 28.738 -0.049 0.000 0.905 298 Q HN 0.357 nan 8.270 nan 0.000 0.429 299 L N -0.447 120.752 121.223 -0.040 0.000 2.127 299 L HA -0.104 4.236 4.340 0.000 0.000 0.203 299 L C 2.208 179.084 176.870 0.011 0.000 1.080 299 L CA 0.470 55.297 54.840 -0.022 0.000 0.768 299 L CB -0.279 41.747 42.059 -0.056 0.000 0.924 299 L HN 0.273 nan 8.230 nan 0.000 0.444 300 L N -0.070 121.160 121.223 0.010 0.000 2.187 300 L HA -0.251 4.089 4.340 0.000 0.000 0.213 300 L C 1.719 178.607 176.870 0.031 0.000 1.100 300 L CA 1.086 55.942 54.840 0.028 0.000 0.765 300 L CB -0.519 41.564 42.059 0.040 0.000 0.904 300 L HN 0.297 nan 8.230 nan 0.000 0.437 301 D N -0.589 119.825 120.400 0.024 0.000 2.249 301 D HA -0.047 4.593 4.640 0.000 0.000 0.205 301 D C 2.287 178.614 176.300 0.045 0.000 0.962 301 D CA 0.674 54.691 54.000 0.028 0.000 0.860 301 D CB 0.130 40.938 40.800 0.014 0.000 0.955 301 D HN 0.223 nan 8.370 nan 0.000 0.505 302 L N 0.191 121.442 121.223 0.046 0.000 2.179 302 L HA -0.064 4.276 4.340 0.000 0.000 0.208 302 L C 2.365 179.318 176.870 0.138 0.000 1.096 302 L CA 0.570 55.464 54.840 0.092 0.000 0.779 302 L CB -0.212 41.879 42.059 0.052 0.000 0.922 302 L HN 0.037 nan 8.230 nan 0.000 0.443 303 Q N 0.320 120.171 119.800 0.086 0.000 2.103 303 Q HA -0.268 4.072 4.340 0.000 0.000 0.213 303 Q C -0.392 175.643 176.000 0.058 0.000 1.008 303 Q CA 2.590 58.429 55.803 0.061 0.000 0.879 303 Q CB -0.888 27.869 28.738 0.032 0.000 0.946 303 Q HN 0.343 nan 8.270 nan 0.000 0.413 304 P HA -0.206 nan 4.420 nan 0.000 0.214 304 P C 1.380 178.701 177.300 0.035 0.000 1.169 304 P CA 2.473 65.596 63.100 0.039 0.000 0.908 304 P CB -0.107 31.617 31.700 0.040 0.000 0.791 305 S N -2.337 113.404 115.700 0.068 0.000 2.384 305 S HA -0.049 4.421 4.470 0.000 0.000 0.217 305 S C 1.226 175.785 174.600 -0.069 0.000 1.041 305 S CA 0.465 58.660 58.200 -0.008 0.000 0.948 305 S CB -1.435 61.756 63.200 -0.015 0.000 0.872 305 S HN 0.183 nan 8.310 nan 0.000 0.512 306 H N 1.810 120.912 119.070 0.053 0.000 2.727 306 H HA 0.583 5.139 4.556 0.000 0.000 0.312 306 H C 0.192 175.583 175.328 0.105 0.000 1.204 306 H CA -0.190 55.912 56.048 0.089 0.000 1.122 306 H CB -0.433 29.395 29.762 0.110 0.000 1.453 306 H HN 0.303 nan 8.280 nan 0.000 0.514 307 S N 1.282 117.057 115.700 0.125 0.000 2.585 307 S HA 0.485 4.955 4.470 0.000 0.000 0.273 307 S C 0.260 174.885 174.600 0.041 0.000 1.339 307 S CA -0.058 58.178 58.200 0.060 0.000 1.028 307 S CB 0.320 63.523 63.200 0.006 0.000 0.906 307 S HN 0.624 nan 8.310 nan 0.000 0.528 308 S N 2.694 118.365 115.700 -0.048 0.000 2.595 308 S HA 0.479 4.949 4.470 0.000 0.000 0.270 308 S C -2.672 171.754 174.600 -0.290 0.000 1.145 308 S CA -0.933 57.209 58.200 -0.096 0.000 0.825 308 S CB 1.298 64.507 63.200 0.014 0.000 1.107 308 S HN 0.455 nan 8.310 nan 0.000 0.461 309 P HA -0.088 nan 4.420 nan 0.000 0.218 309 P C 1.040 178.053 177.300 -0.478 0.000 1.149 309 P CA 1.244 64.087 63.100 -0.429 0.000 0.817 309 P CB -0.296 31.170 31.700 -0.390 0.000 0.785 310 Y N -0.153 119.888 120.300 -0.431 0.000 2.181 310 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 310 Y C 2.830 178.097 175.900 -1.055 0.000 1.146 310 Y CA 0.254 57.926 58.100 -0.713 0.000 1.164 310 Y CB -0.972 36.854 38.460 -1.057 0.000 0.982 310 Y HN -0.125 nan 8.280 nan 0.000 0.515 311 L N -0.140 120.435 121.223 -1.081 0.000 2.027 311 L HA -0.210 4.130 4.340 0.000 0.000 0.206 311 L C 2.119 178.765 176.870 -0.373 0.000 1.074 311 L CA 1.119 55.386 54.840 -0.955 0.000 0.745 311 L CB -0.339 41.427 42.059 -0.488 0.000 0.898 311 L HN 0.183 nan 8.230 nan 0.000 0.433 312 I N 0.659 121.044 120.570 -0.308 0.000 2.208 312 I HA -0.282 3.888 4.170 0.000 0.000 0.245 312 I C 2.871 178.853 176.117 -0.223 0.000 1.097 312 I CA 1.578 62.739 61.300 -0.231 0.000 1.363 312 I CB -1.960 35.872 38.000 -0.279 0.000 1.051 312 I HN 0.348 nan 8.210 nan 0.000 0.413 313 A N 0.544 123.215 122.820 -0.248 0.000 1.902 313 A HA -0.236 4.084 4.320 0.000 0.000 0.217 313 A C 2.365 179.944 177.584 -0.008 0.000 1.181 313 A CA 1.261 53.210 52.037 -0.146 0.000 0.623 313 A CB -1.124 17.895 19.000 0.033 0.000 0.818 313 A HN 0.369 nan 8.150 nan 0.000 0.443 314 F N 0.438 120.306 119.950 -0.137 0.000 2.126 314 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 314 F C 2.028 177.769 175.800 -0.098 0.000 1.096 314 F CA 1.677 59.650 58.000 -0.046 0.000 1.255 314 F CB -0.109 38.913 39.000 0.036 0.000 0.997 314 F HN 0.150 nan 8.300 nan 0.000 0.479 315 L N -0.743 120.557 121.223 0.129 0.000 2.012 315 L HA -0.261 4.079 4.340 0.000 0.000 0.210 315 L C 2.337 179.058 176.870 -0.248 0.000 1.073 315 L CA 1.094 55.856 54.840 -0.129 0.000 0.748 315 L CB -0.935 41.041 42.059 -0.138 0.000 0.891 315 L HN -0.004 nan 8.230 nan 0.000 0.431 316 V N -0.164 119.713 119.914 -0.061 0.000 2.332 316 V HA -0.326 3.794 4.120 0.000 0.000 0.248 316 V C 2.142 178.253 176.094 0.028 0.000 1.055 316 V CA 1.986 64.315 62.300 0.048 0.000 1.038 316 V CB -0.577 31.252 31.823 0.010 0.000 0.651 316 V HN 0.467 nan 8.190 nan 0.000 0.450 317 D N -0.140 120.242 120.400 -0.031 0.000 2.117 317 D HA -0.099 4.541 4.640 0.000 0.000 0.198 317 D C 2.106 178.362 176.300 -0.075 0.000 0.982 317 D CA 1.288 55.250 54.000 -0.063 0.000 0.828 317 D CB -0.131 40.564 40.800 -0.175 0.000 0.967 317 D HN 0.411 nan 8.370 nan 0.000 0.464 318 I N 0.145 120.648 120.570 -0.110 0.000 2.179 318 I HA -0.302 3.868 4.170 0.000 0.000 0.242 318 I C 2.280 178.363 176.117 -0.056 0.000 1.088 318 I CA 1.122 62.369 61.300 -0.088 0.000 1.357 318 I CB -0.394 37.534 38.000 -0.119 0.000 1.051 318 I HN 0.052 nan 8.210 nan 0.000 0.409 319 Y N 0.585 120.894 120.300 0.016 0.000 2.181 319 Y HA -0.293 4.257 4.550 0.000 0.000 0.288 319 Y C 2.728 178.590 175.900 -0.064 0.000 1.146 319 Y CA 1.237 59.323 58.100 -0.024 0.000 1.164 319 Y CB -0.213 38.229 38.460 -0.029 0.000 0.982 319 Y HN 0.230 nan 8.280 nan 0.000 0.515 320 E N 0.450 120.709 120.200 0.099 0.000 2.106 320 E HA -0.255 4.095 4.350 0.000 0.000 0.192 320 E C 1.599 178.193 176.600 -0.009 0.000 0.984 320 E CA 1.327 57.736 56.400 0.015 0.000 0.806 320 E CB -0.088 29.638 29.700 0.042 0.000 0.750 320 E HN 0.344 nan 8.360 nan 0.000 0.458 321 D N -0.204 120.201 120.400 0.008 0.000 2.178 321 D HA -0.144 4.496 4.640 0.000 0.000 0.201 321 D C 1.949 178.250 176.300 0.002 0.000 0.980 321 D CA 1.071 55.075 54.000 0.006 0.000 0.842 321 D CB 0.054 40.858 40.800 0.008 0.000 0.948 321 D HN 0.228 nan 8.370 nan 0.000 0.472 322 M N -0.531 119.077 119.600 0.013 0.000 2.064 322 M HA -0.108 4.372 4.480 0.000 0.000 0.260 322 M C 2.347 178.620 176.300 -0.044 0.000 1.073 322 M CA 1.037 56.342 55.300 0.009 0.000 1.124 322 M CB -0.346 32.291 32.600 0.061 0.000 1.326 322 M HN 0.049 nan 8.290 nan 0.000 0.410 323 L N -0.228 120.920 121.223 -0.125 0.000 2.129 323 L HA -0.241 4.099 4.340 0.000 0.000 0.212 323 L C 2.309 179.083 176.870 -0.159 0.000 1.087 323 L CA 1.129 55.792 54.840 -0.294 0.000 0.757 323 L CB -0.711 40.877 42.059 -0.785 0.000 0.896 323 L HN 0.302 nan 8.230 nan 0.000 0.434 324 E N 0.311 120.475 120.200 -0.061 0.000 2.106 324 E HA -0.107 4.243 4.350 0.000 0.000 0.192 324 E C 0.965 177.583 176.600 0.031 0.000 0.984 324 E CA 0.793 57.219 56.400 0.044 0.000 0.806 324 E CB 0.083 29.808 29.700 0.041 0.000 0.750 324 E HN 0.369 nan 8.360 nan 0.000 0.458 325 N N 0.736 119.439 118.700 0.006 0.000 2.558 325 N HA 0.035 4.775 4.740 0.000 0.000 0.281 325 N C -0.618 174.893 175.510 0.002 0.000 1.219 325 N CA 0.709 53.761 53.050 0.005 0.000 0.942 325 N CB 0.526 39.011 38.487 -0.003 0.000 1.241 325 N HN 0.193 nan 8.380 nan 0.000 0.511 326 Q N -0.336 119.469 119.800 0.008 0.000 2.417 326 Q HA -0.211 4.129 4.340 0.000 0.000 0.368 326 Q C 0.856 176.854 176.000 -0.002 0.000 1.359 326 Q CA 1.043 56.850 55.803 0.007 0.000 1.122 326 Q CB -2.944 25.802 28.738 0.014 0.000 1.295 326 Q HN 0.706 nan 8.270 nan 0.000 0.337 327 C N -1.328 117.965 119.300 -0.011 0.000 2.560 327 C HA 0.831 5.291 4.460 0.000 0.000 0.334 327 C C 0.877 175.862 174.990 -0.009 0.000 1.404 327 C CA -0.173 58.841 59.018 -0.008 0.000 2.410 327 C CB 0.560 28.298 27.740 -0.004 0.000 2.268 327 C HN 1.391 nan 8.230 nan 0.000 0.673 328 D N 0.932 121.329 120.400 -0.006 0.000 2.308 328 D HA 0.406 5.046 4.640 0.000 0.000 0.251 328 D C 0.313 176.605 176.300 -0.014 0.000 1.127 328 D CA -0.165 53.831 54.000 -0.007 0.000 0.876 328 D CB -0.040 40.758 40.800 -0.004 0.000 1.176 328 D HN 0.832 nan 8.370 nan 0.000 0.446 329 N N 0.647 119.336 118.700 -0.018 0.000 2.920 329 N HA -0.146 4.594 4.740 0.000 0.000 0.247 329 N C 1.140 176.627 175.510 -0.039 0.000 1.123 329 N CA 0.753 53.786 53.050 -0.028 0.000 0.711 329 N CB -1.005 37.463 38.487 -0.032 0.000 1.065 329 N HN 0.630 nan 8.380 nan 0.000 0.554 330 K N 1.651 122.033 120.400 -0.031 0.000 2.049 330 K HA -0.235 4.085 4.320 0.000 0.000 0.219 330 K C 1.801 178.373 176.600 -0.046 0.000 1.056 330 K CA 2.488 58.753 56.287 -0.037 0.000 0.946 330 K CB -0.272 32.222 32.500 -0.010 0.000 0.723 330 K HN 0.389 nan 8.250 nan 0.000 0.453 331 E N 0.169 120.350 120.200 -0.032 0.000 2.150 331 E HA -0.168 4.183 4.350 0.000 0.000 0.193 331 E C 1.574 178.138 176.600 -0.060 0.000 0.985 331 E CA 1.821 58.200 56.400 -0.035 0.000 0.814 331 E CB -0.398 29.288 29.700 -0.023 0.000 0.752 331 E HN 0.468 nan 8.360 nan 0.000 0.466 332 D N -0.830 119.530 120.400 -0.068 0.000 2.123 332 D HA -0.110 4.530 4.640 0.000 0.000 0.200 332 D C 1.746 177.956 176.300 -0.150 0.000 0.976 332 D CA 1.027 54.973 54.000 -0.090 0.000 0.831 332 D CB -0.004 40.752 40.800 -0.073 0.000 0.974 332 D HN 0.166 nan 8.370 nan 0.000 0.469 333 I N 0.619 121.093 120.570 -0.160 0.000 2.179 333 I HA -0.164 4.006 4.170 0.000 0.000 0.242 333 I C 2.405 178.352 176.117 -0.283 0.000 1.088 333 I CA 0.640 61.784 61.300 -0.261 0.000 1.357 333 I CB -1.194 36.713 38.000 -0.156 0.000 1.051 333 I HN 0.228 nan 8.210 nan 0.000 0.409 334 L N 1.596 122.718 121.223 -0.168 0.000 2.081 334 L HA -0.228 4.112 4.340 0.000 0.000 0.212 334 L C 2.089 178.887 176.870 -0.121 0.000 1.080 334 L CA 1.937 56.706 54.840 -0.118 0.000 0.754 334 L CB -0.916 41.113 42.059 -0.050 0.000 0.893 334 L HN 0.253 nan 8.230 nan 0.000 0.433 335 N N -0.195 118.426 118.700 -0.131 0.000 2.270 335 N HA -0.150 4.590 4.740 0.000 0.000 0.181 335 N C 1.704 177.120 175.510 -0.157 0.000 1.016 335 N CA 1.252 54.233 53.050 -0.115 0.000 0.870 335 N CB -0.089 38.342 38.487 -0.094 0.000 0.979 335 N HN 0.526 nan 8.380 nan 0.000 0.431 336 K N 0.905 121.140 120.400 -0.275 0.000 2.097 336 K HA 0.022 4.342 4.320 0.000 0.000 0.205 336 K C 2.091 178.530 176.600 -0.268 0.000 1.050 336 K CA 1.017 57.084 56.287 -0.365 0.000 0.938 336 K CB -0.000 32.031 32.500 -0.781 0.000 0.718 336 K HN 0.084 nan 8.250 nan 0.000 0.442 337 A N 1.655 124.327 122.820 -0.246 0.000 1.855 337 A HA -0.106 4.214 4.320 0.000 0.000 0.215 337 A C 2.154 179.729 177.584 -0.015 0.000 1.191 337 A CA 1.113 53.148 52.037 -0.004 0.000 0.613 337 A CB -0.723 18.292 19.000 0.026 0.000 0.829 337 A HN 0.128 nan 8.150 nan 0.000 0.442 338 L N -0.475 120.723 121.223 -0.042 0.000 2.042 338 L HA -0.246 4.094 4.340 0.000 0.000 0.210 338 L C 2.614 179.462 176.870 -0.038 0.000 1.076 338 L CA 1.739 56.561 54.840 -0.030 0.000 0.749 338 L CB -0.725 41.315 42.059 -0.031 0.000 0.893 338 L HN 0.487 nan 8.230 nan 0.000 0.432 339 E N 0.138 120.306 120.200 -0.052 0.000 2.085 339 E HA -0.226 4.124 4.350 0.000 0.000 0.194 339 E C 2.351 178.918 176.600 -0.055 0.000 0.994 339 E CA 1.177 57.547 56.400 -0.049 0.000 0.801 339 E CB -0.137 29.530 29.700 -0.054 0.000 0.743 339 E HN 0.494 nan 8.360 nan 0.000 0.453 340 L N 0.160 121.352 121.223 -0.052 0.000 2.072 340 L HA -0.184 4.156 4.340 0.000 0.000 0.205 340 L C 2.704 179.470 176.870 -0.173 0.000 1.079 340 L CA 0.622 55.407 54.840 -0.090 0.000 0.752 340 L CB -0.364 41.671 42.059 -0.040 0.000 0.906 340 L HN 0.282 nan 8.230 nan 0.000 0.436 341 C N 0.018 119.239 119.300 -0.131 0.000 2.398 341 C HA -0.206 4.254 4.460 0.000 0.000 0.276 341 C C 2.814 177.749 174.990 -0.091 0.000 1.222 341 C CA 1.301 60.240 59.018 -0.131 0.000 1.746 341 C CB -0.623 27.126 27.740 0.015 0.000 2.039 341 C HN 0.527 nan 8.230 nan 0.000 0.470 342 E N 0.872 121.043 120.200 -0.049 0.000 2.150 342 E HA -0.098 4.252 4.350 0.000 0.000 0.193 342 E C 1.784 178.353 176.600 -0.053 0.000 0.985 342 E CA 1.186 57.572 56.400 -0.023 0.000 0.814 342 E CB -0.402 29.288 29.700 -0.016 0.000 0.752 342 E HN 0.634 nan 8.360 nan 0.000 0.466 343 I N 0.002 120.517 120.570 -0.093 0.000 2.286 343 I HA -0.254 3.916 4.170 0.000 0.000 0.248 343 I C 2.196 178.229 176.117 -0.140 0.000 1.115 343 I CA 0.730 61.969 61.300 -0.101 0.000 1.392 343 I CB -0.213 37.722 38.000 -0.108 0.000 1.065 343 I HN 0.156 nan 8.210 nan 0.000 0.418 344 L N 0.437 121.509 121.223 -0.252 0.000 2.005 344 L HA -0.177 4.163 4.340 0.000 0.000 0.207 344 L C 2.886 179.696 176.870 -0.100 0.000 1.072 344 L CA 1.445 56.064 54.840 -0.369 0.000 0.744 344 L CB -0.662 40.769 42.059 -1.048 0.000 0.895 344 L HN 0.218 nan 8.230 nan 0.000 0.433 345 A N -0.266 122.564 122.820 0.017 0.000 1.883 345 A HA -0.253 4.067 4.320 0.000 0.000 0.217 345 A C 2.499 180.133 177.584 0.084 0.000 1.186 345 A CA 2.312 54.448 52.037 0.165 0.000 0.624 345 A CB -0.593 18.510 19.000 0.172 0.000 0.822 345 A HN 0.211 nan 8.150 nan 0.000 0.444 346 K N -0.388 120.030 120.400 0.031 0.000 2.167 346 K HA -0.064 4.256 4.320 0.000 0.000 0.203 346 K C 1.661 178.263 176.600 0.003 0.000 1.052 346 K CA 1.798 58.094 56.287 0.016 0.000 0.956 346 K CB -0.293 32.208 32.500 0.001 0.000 0.735 346 K HN 0.938 nan 8.250 nan 0.000 0.451 347 E N -3.199 116.992 120.200 -0.015 0.000 2.640 347 E HA 0.175 4.525 4.350 0.000 0.000 0.197 347 E C 1.603 178.181 176.600 -0.036 0.000 0.925 347 E CA -0.465 55.921 56.400 -0.023 0.000 1.604 347 E CB 0.175 29.857 29.700 -0.030 0.000 1.769 347 E HN -0.022 nan 8.360 nan 0.000 0.965 348 K N 0.621 120.983 120.400 -0.064 0.000 2.262 348 K HA 0.077 4.397 4.320 0.000 0.000 0.200 348 K C 0.103 176.667 176.600 -0.060 0.000 1.049 348 K CA 0.880 57.115 56.287 -0.087 0.000 0.979 348 K CB 0.376 32.789 32.500 -0.145 0.000 0.773 348 K HN 0.058 nan 8.250 nan 0.000 0.474 349 D N 0.449 120.848 120.400 -0.003 0.000 2.945 349 D HA 0.023 4.663 4.640 0.000 0.000 0.340 349 D C 0.798 177.214 176.300 0.193 0.000 1.240 349 D CA 0.052 54.122 54.000 0.116 0.000 0.749 349 D CB 0.316 41.270 40.800 0.256 0.000 1.217 349 D HN 0.060 nan 8.370 nan 0.000 0.514 350 T N -1.512 113.107 114.554 0.108 0.000 2.737 350 T HA -0.225 4.125 4.350 0.000 0.000 0.269 350 T C 2.081 176.849 174.700 0.113 0.000 1.040 350 T CA 0.742 62.906 62.100 0.107 0.000 1.142 350 T CB -0.328 68.574 68.868 0.057 0.000 0.861 350 T HN 0.412 nan 8.240 nan 0.000 0.456 351 I N 0.377 121.004 120.570 0.095 0.000 2.530 351 I HA -0.068 4.102 4.170 0.000 0.000 0.257 351 I C 2.260 178.420 176.117 0.071 0.000 1.179 351 I CA 1.144 62.485 61.300 0.068 0.000 1.440 351 I CB -0.030 38.000 38.000 0.050 0.000 1.087 351 I HN 0.148 nan 8.210 nan 0.000 0.440 352 R N 0.291 120.868 120.500 0.128 0.000 2.552 352 R HA 0.061 4.401 4.340 0.000 0.000 0.314 352 R C 1.803 178.211 176.300 0.180 0.000 1.041 352 R CA -0.104 56.047 56.100 0.085 0.000 1.076 352 R CB 0.224 30.511 30.300 -0.021 0.000 1.290 352 R HN 0.388 nan 8.270 nan 0.000 0.563 353 K N 0.731 121.256 120.400 0.207 0.000 2.059 353 K HA -0.238 4.082 4.320 0.000 0.000 0.212 353 K C 0.955 177.660 176.600 0.175 0.000 1.050 353 K CA 1.808 58.225 56.287 0.218 0.000 0.927 353 K CB -0.123 32.459 32.500 0.137 0.000 0.714 353 K HN 0.207 nan 8.250 nan 0.000 0.447 354 E N -0.240 120.029 120.200 0.114 0.000 2.204 354 E HA -0.195 4.155 4.350 0.000 0.000 0.194 354 E C 1.955 178.620 176.600 0.108 0.000 0.989 354 E CA 1.061 57.516 56.400 0.091 0.000 0.824 354 E CB -0.246 29.482 29.700 0.048 0.000 0.756 354 E HN 0.421 nan 8.360 nan 0.000 0.477 355 Y N 0.028 120.295 120.300 -0.055 0.000 2.133 355 Y HA -0.211 4.339 4.550 0.000 0.000 0.287 355 Y C 1.629 177.510 175.900 -0.032 0.000 1.134 355 Y CA 1.484 59.504 58.100 -0.132 0.000 1.133 355 Y CB -0.548 37.674 38.460 -0.397 0.000 0.987 355 Y HN 0.037 nan 8.280 nan 0.000 0.502 356 W N 0.750 122.044 121.300 -0.010 0.000 2.363 356 W HA -0.153 4.507 4.660 -0.000 0.000 0.296 356 W C 2.451 178.908 176.519 -0.103 0.000 1.212 356 W CA 0.942 58.217 57.345 -0.118 0.000 1.260 356 W CB -0.162 29.303 29.460 0.010 0.000 1.131 356 W HN -0.139 nan 8.180 nan 0.000 0.530 357 R N -0.444 120.167 120.500 0.185 0.000 2.120 357 R HA -0.194 4.146 4.340 0.000 0.000 0.234 357 R C 1.958 178.301 176.300 0.071 0.000 1.123 357 R CA 1.545 57.712 56.100 0.112 0.000 0.975 357 R CB -1.271 29.091 30.300 0.104 0.000 0.866 357 R HN 0.402 nan 8.270 nan 0.000 0.446 358 Y N 1.332 121.582 120.300 -0.084 0.000 2.200 358 Y HA -0.122 4.428 4.550 0.000 0.000 0.290 358 Y C 2.059 177.868 175.900 -0.152 0.000 1.137 358 Y CA 1.051 59.081 58.100 -0.117 0.000 1.163 358 Y CB -0.166 38.209 38.460 -0.143 0.000 0.988 358 Y HN -0.177 nan 8.280 nan 0.000 0.518 359 I N 0.792 121.119 120.570 -0.405 0.000 2.252 359 I HA -0.195 3.975 4.170 0.000 0.000 0.245 359 I C 2.664 178.652 176.117 -0.214 0.000 1.102 359 I CA 1.551 62.591 61.300 -0.434 0.000 1.385 359 I CB -1.932 35.919 38.000 -0.247 0.000 1.064 359 I HN 0.449 nan 8.210 nan 0.000 0.414 360 G N 0.944 109.695 108.800 -0.081 0.000 2.459 360 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 360 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 360 G C 1.846 176.705 174.900 -0.068 0.000 1.183 360 G CA 0.475 45.554 45.100 -0.035 0.000 0.776 360 G HN 0.310 nan 8.290 nan 0.000 0.552 361 R N 0.386 120.835 120.500 -0.085 0.000 2.117 361 R HA -0.078 4.262 4.340 0.000 0.000 0.243 361 R C 2.983 179.209 176.300 -0.124 0.000 1.143 361 R CA 1.495 57.547 56.100 -0.080 0.000 0.968 361 R CB -0.428 29.840 30.300 -0.054 0.000 0.863 361 R HN 0.348 nan 8.270 nan 0.000 0.444 362 S N 1.253 116.815 115.700 -0.229 0.000 2.368 362 S HA -0.081 4.389 4.470 0.000 0.000 0.225 362 S C 2.019 176.541 174.600 -0.131 0.000 1.030 362 S CA 1.014 59.070 58.200 -0.240 0.000 0.999 362 S CB -0.166 62.786 63.200 -0.413 0.000 0.844 362 S HN 0.220 nan 8.310 nan 0.000 0.459 363 L N 1.312 122.495 121.223 -0.066 0.000 2.056 363 L HA -0.130 4.210 4.340 0.000 0.000 0.207 363 L C 2.907 179.817 176.870 0.068 0.000 1.078 363 L CA 1.004 55.887 54.840 0.071 0.000 0.749 363 L CB -0.587 41.521 42.059 0.081 0.000 0.901 363 L HN 0.291 nan 8.230 nan 0.000 0.433 364 Q N 0.274 120.075 119.800 0.002 0.000 1.985 364 Q HA -0.216 4.124 4.340 0.000 0.000 0.207 364 Q C 2.285 178.265 176.000 -0.033 0.000 0.996 364 Q CA 2.220 58.019 55.803 -0.006 0.000 0.851 364 Q CB -0.519 28.206 28.738 -0.021 0.000 0.921 364 Q HN 0.599 nan 8.270 nan 0.000 0.418 365 S N -0.290 115.372 115.700 -0.063 0.000 2.727 365 S HA 0.005 4.475 4.470 0.000 0.000 0.226 365 S C 1.356 175.874 174.600 -0.135 0.000 0.963 365 S CA 0.704 58.856 58.200 -0.080 0.000 0.950 365 S CB 0.119 63.277 63.200 -0.069 0.000 0.779 365 S HN 0.233 nan 8.310 nan 0.000 0.532 366 K N 0.296 120.564 120.400 -0.219 0.000 2.464 366 K HA 0.184 4.504 4.320 0.000 0.000 0.206 366 K C -0.644 175.573 176.600 -0.639 0.000 1.186 366 K CA 0.003 56.025 56.287 -0.442 0.000 0.990 366 K CB 0.498 32.649 32.500 -0.581 0.000 1.003 366 K HN 0.542 nan 8.250 nan 0.000 0.562 367 H N -0.356 118.698 119.070 -0.026 0.000 2.429 367 H HA 0.390 4.946 4.556 0.000 0.000 0.231 367 H C -1.289 174.025 175.328 -0.024 0.000 1.416 367 H CA -0.502 55.533 56.048 -0.022 0.000 1.443 367 H CB 1.365 31.115 29.762 -0.021 0.000 1.591 367 H HN -0.085 nan 8.280 nan 0.000 0.507 368 S N 0.000 115.724 115.700 0.040 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.213 58.200 0.021 0.000 1.107 368 S CB 0.000 63.203 63.200 0.005 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517