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 2q25_1_A DATA FIRST_RESID 54 DATA SEQUENCE AALTRLSQPG LAFLKcAFAP PNFNTDPGKG IPDRFEGKVV SRKDVLNQSI DATA SEQUENCE SFTAGQDTFI LIAPTPGVAY WSASVPAGTF PTSATTFNPV NYPGFTSMFG DATA SEQUENCE TTSTSRSDQV SSFRYASMNV GIYPTSNLMQ FAGSITVWKC PVKLSTVQFP DATA SEQUENCE VATDPATSSL VHTLVGLDGV LAVGPDNFSE SFIKGVFSQS ACNEPDFEFN DATA SEQUENCE DILEGIQTLP PANVSLGSTG QPFTMDSGAE ATSGVVGWGN MDTIVIRVSA DATA SEQUENCE PEGAVNSAIL KAWScIEYRP NPNAMLYQFG HDSPPLDEVA LQEYRTVARS DATA SEQUENCE LPVAVIAAQN ASMWERVKSI IKSSL 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 54 A HA 0.000 nan 4.320 nan 0.000 0.244 54 A C 0.000 177.588 177.584 0.006 0.000 1.274 54 A CA 0.000 52.041 52.037 0.006 0.000 0.836 54 A CB 0.000 19.003 19.000 0.004 0.000 0.831 55 A N -1.681 121.143 122.820 0.006 0.000 2.891 55 A HA 0.294 4.614 4.320 0.000 0.000 0.246 55 A C -0.061 177.527 177.584 0.006 0.000 1.346 55 A CA 0.880 52.920 52.037 0.006 0.000 1.133 55 A CB -1.263 17.740 19.000 0.006 0.000 1.123 55 A HN 2.357 nan 8.150 nan 0.000 0.547 56 L N -0.137 121.092 121.223 0.008 0.000 3.149 56 L HA 0.196 4.536 4.340 0.000 0.000 0.369 56 L C 0.370 177.248 176.870 0.014 0.000 1.225 56 L CA 1.092 55.938 54.840 0.010 0.000 0.991 56 L CB -0.324 41.740 42.059 0.008 0.000 1.171 56 L HN 0.784 nan 8.230 nan 0.000 0.539 57 T N -0.581 113.981 114.554 0.014 0.000 3.023 57 T HA 0.290 4.640 4.350 0.000 0.000 0.253 57 T C 0.747 175.460 174.700 0.021 0.000 1.038 57 T CA -0.060 62.050 62.100 0.017 0.000 0.962 57 T CB 0.505 69.380 68.868 0.012 0.000 1.018 57 T HN 0.023 nan 8.240 nan 0.000 0.521 58 R N 2.350 122.861 120.500 0.019 0.000 2.460 58 R HA 0.540 4.880 4.340 0.000 0.000 0.303 58 R C -0.484 175.831 176.300 0.025 0.000 0.968 58 R CA -0.693 55.421 56.100 0.022 0.000 0.889 58 R CB 1.182 31.492 30.300 0.017 0.000 1.123 58 R HN 0.360 nan 8.270 nan 0.000 0.455 59 L N -0.558 120.686 121.223 0.035 0.000 2.334 59 L HA 0.614 4.954 4.340 0.000 0.000 0.276 59 L C 0.529 177.420 176.870 0.035 0.000 1.014 59 L CA -0.962 53.901 54.840 0.038 0.000 0.815 59 L CB 1.887 43.984 42.059 0.064 0.000 1.268 59 L HN 0.568 nan 8.230 nan 0.000 0.428 60 S N 1.631 117.344 115.700 0.021 0.000 2.563 60 S HA 0.033 4.503 4.470 0.000 0.000 0.269 60 S C 0.794 175.411 174.600 0.029 0.000 1.364 60 S CA -0.045 58.164 58.200 0.014 0.000 1.010 60 S CB 0.706 63.904 63.200 -0.004 0.000 0.877 60 S HN 0.895 nan 8.310 nan 0.000 0.549 61 Q N 1.596 121.409 119.800 0.022 0.000 1.993 61 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 61 Q C -0.426 175.595 176.000 0.036 0.000 0.984 61 Q CA 1.584 57.405 55.803 0.030 0.000 0.837 61 Q CB -1.497 27.250 28.738 0.015 0.000 0.902 61 Q HN 0.718 nan 8.270 nan 0.000 0.423 62 P HA -0.227 nan 4.420 nan 0.000 0.216 62 P C 1.372 178.709 177.300 0.062 0.000 1.157 62 P CA 2.243 65.355 63.100 0.020 0.000 0.880 62 P CB -0.365 31.328 31.700 -0.012 0.000 0.791 63 G N -0.143 108.684 108.800 0.047 0.000 2.432 63 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 63 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 63 G C 1.597 176.613 174.900 0.193 0.000 1.135 63 G CA 0.620 45.773 45.100 0.087 0.000 0.767 63 G HN 0.257 nan 8.290 nan 0.000 0.550 64 L N 1.222 122.531 121.223 0.143 0.000 1.988 64 L HA 0.211 4.551 4.340 0.000 0.000 0.207 64 L C 3.145 180.109 176.870 0.157 0.000 1.071 64 L CA 2.217 57.156 54.840 0.165 0.000 0.744 64 L CB -0.817 41.319 42.059 0.129 0.000 0.893 64 L HN 0.217 nan 8.230 nan 0.000 0.433 65 A N -0.476 122.408 122.820 0.107 0.000 1.884 65 A HA -0.342 3.978 4.320 0.000 0.000 0.219 65 A C 2.318 179.934 177.584 0.053 0.000 1.197 65 A CA 2.237 54.308 52.037 0.057 0.000 0.637 65 A CB -1.492 17.530 19.000 0.036 0.000 0.827 65 A HN 0.626 nan 8.150 nan 0.000 0.450 66 F N 0.715 120.646 119.950 -0.032 0.000 2.063 66 F HA -0.277 4.250 4.527 0.000 0.000 0.298 66 F C 1.874 177.648 175.800 -0.043 0.000 1.105 66 F CA 2.274 60.234 58.000 -0.067 0.000 1.215 66 F CB -0.459 38.473 39.000 -0.113 0.000 0.972 66 F HN 0.176 nan 8.300 nan 0.000 0.483 67 L N 0.011 121.229 121.223 -0.007 0.000 2.083 67 L HA -0.213 4.127 4.340 0.000 0.000 0.209 67 L C 2.557 179.367 176.870 -0.100 0.000 1.083 67 L CA 1.563 56.392 54.840 -0.019 0.000 0.752 67 L CB -0.729 41.537 42.059 0.345 0.000 0.899 67 L HN 0.123 nan 8.230 nan 0.000 0.433 68 K N -0.821 119.524 120.400 -0.092 0.000 2.057 68 K HA -0.192 4.128 4.320 0.000 0.000 0.206 68 K C 2.303 178.696 176.600 -0.345 0.000 1.050 68 K CA 1.574 57.676 56.287 -0.309 0.000 0.935 68 K CB -0.480 31.874 32.500 -0.244 0.000 0.715 68 K HN 0.363 nan 8.250 nan 0.000 0.439 69 c N 1.038 119.484 118.600 -0.257 0.000 2.413 69 c HA -0.117 4.453 4.570 0.000 0.000 0.277 69 c C 2.907 176.868 174.090 -0.215 0.000 1.228 69 c CA 1.316 57.529 56.329 -0.194 0.000 1.731 69 c CB -0.917 41.512 42.510 -0.134 0.000 2.042 69 c HN 0.558 nan 8.230 nan 0.000 0.468 70 A N -1.045 121.492 122.820 -0.471 0.000 1.948 70 A HA -0.086 4.234 4.320 0.000 0.000 0.220 70 A C 1.665 178.843 177.584 -0.677 0.000 1.177 70 A CA 2.360 53.975 52.037 -0.703 0.000 0.636 70 A CB -0.557 17.692 19.000 -1.252 0.000 0.815 70 A HN 0.674 nan 8.150 nan 0.000 0.449 71 F N -1.669 118.261 119.950 -0.034 0.000 2.581 71 F HA 0.485 5.012 4.527 0.000 0.000 0.278 71 F C 1.326 177.140 175.800 0.023 0.000 1.000 71 F CA -0.564 57.452 58.000 0.026 0.000 1.230 71 F CB -0.571 38.462 39.000 0.055 0.000 1.008 71 F HN 0.111 nan 8.300 nan 0.000 0.695 72 A N 2.314 125.011 122.820 -0.205 0.000 2.440 72 A HA 0.425 4.745 4.320 0.000 0.000 0.251 72 A C -2.376 175.014 177.584 -0.323 0.000 1.089 72 A CA -1.243 50.403 52.037 -0.651 0.000 0.779 72 A CB -0.683 17.115 19.000 -2.003 0.000 1.022 72 A HN -0.064 nan 8.150 nan 0.000 0.492 73 P HA 0.150 nan 4.420 nan 0.000 0.258 73 P C -2.338 174.789 177.300 -0.290 0.000 1.214 73 P CA -0.730 62.295 63.100 -0.124 0.000 0.872 73 P CB -0.157 31.385 31.700 -0.263 0.000 0.890 74 P HA -0.063 nan 4.420 nan 0.000 0.233 74 P C 0.637 177.512 177.300 -0.709 0.000 1.576 74 P CA 0.840 63.527 63.100 -0.689 0.000 0.962 74 P CB -0.742 30.398 31.700 -0.934 0.000 1.859 75 N N -0.166 118.325 118.700 -0.347 0.000 2.184 75 N HA 0.041 4.781 4.740 0.000 0.000 0.206 75 N C -0.220 175.153 175.510 -0.228 0.000 1.151 75 N CA -0.015 52.870 53.050 -0.274 0.000 0.878 75 N CB 0.339 38.706 38.487 -0.199 0.000 1.014 75 N HN 0.011 nan 8.380 nan 0.000 0.512 76 F N 1.300 121.072 119.950 -0.297 0.000 2.399 76 F HA 0.407 4.934 4.527 0.000 0.000 0.328 76 F C 1.567 177.244 175.800 -0.205 0.000 1.084 76 F CA -1.024 56.851 58.000 -0.209 0.000 1.053 76 F CB 0.632 39.503 39.000 -0.214 0.000 1.209 76 F HN -0.151 nan 8.300 nan 0.000 0.502 77 N N 0.636 119.317 118.700 -0.031 0.000 2.735 77 N HA -0.116 4.624 4.740 0.000 0.000 0.200 77 N C 0.290 175.768 175.510 -0.053 0.000 1.383 77 N CA 0.485 53.500 53.050 -0.059 0.000 0.939 77 N CB -0.719 37.741 38.487 -0.046 0.000 1.074 77 N HN 0.754 nan 8.380 nan 0.000 0.449 78 T N 0.114 114.637 114.554 -0.052 0.000 2.657 78 T HA -0.159 4.191 4.350 0.000 0.000 0.245 78 T C -0.204 174.441 174.700 -0.092 0.000 1.021 78 T CA -0.403 61.642 62.100 -0.091 0.000 1.155 78 T CB -0.066 68.698 68.868 -0.173 0.000 1.022 78 T HN 0.194 nan 8.240 nan 0.000 0.477 79 D N 4.802 125.160 120.400 -0.070 0.000 2.389 79 D HA 0.301 4.941 4.640 0.000 0.000 0.247 79 D C -1.816 174.450 176.300 -0.057 0.000 1.128 79 D CA -2.142 51.825 54.000 -0.055 0.000 0.884 79 D CB 0.478 41.255 40.800 -0.037 0.000 1.194 79 D HN 0.267 nan 8.370 nan 0.000 0.441 80 P HA 0.087 nan 4.420 nan 0.000 0.239 80 P C 0.310 177.611 177.300 0.002 0.000 1.184 80 P CA 0.697 63.785 63.100 -0.021 0.000 0.760 80 P CB -0.023 31.671 31.700 -0.010 0.000 0.884 81 G N 0.951 109.746 108.800 -0.008 0.000 3.276 81 G HA2 -0.286 3.675 3.960 0.000 0.000 0.679 81 G HA3 -0.286 3.675 3.960 0.000 0.000 0.679 81 G C 0.657 175.572 174.900 0.026 0.000 0.911 81 G CA -0.403 44.707 45.100 0.017 0.000 0.797 81 G HN 0.151 nan 8.290 nan 0.000 0.503 82 K N 0.835 121.225 120.400 -0.017 0.000 2.374 82 K HA -0.029 4.291 4.320 0.000 0.000 0.202 82 K C 1.870 178.572 176.600 0.170 0.000 1.044 82 K CA 2.325 58.576 56.287 -0.061 0.000 0.933 82 K CB -0.217 32.214 32.500 -0.115 0.000 0.745 82 K HN 1.932 nan 8.250 nan 0.000 0.474 83 G N -0.305 108.571 108.800 0.126 0.000 2.247 83 G HA2 -0.039 3.921 3.960 0.000 0.000 0.229 83 G HA3 -0.039 3.921 3.960 0.000 0.000 0.229 83 G C -1.320 173.630 174.900 0.083 0.000 1.345 83 G CA -0.697 44.486 45.100 0.137 0.000 1.100 83 G HN 0.053 nan 8.290 nan 0.000 0.473 84 I N 2.874 123.425 120.570 -0.032 0.000 2.312 84 I HA 0.326 4.496 4.170 0.000 0.000 0.290 84 I C -1.641 174.229 176.117 -0.413 0.000 1.008 84 I CA -1.952 59.147 61.300 -0.334 0.000 1.226 84 I CB 2.156 39.880 38.000 -0.460 0.000 1.371 84 I HN 0.250 nan 8.210 nan 0.000 0.468 85 P HA 0.010 nan 4.420 nan 0.000 0.261 85 P C -0.889 176.165 177.300 -0.411 0.000 1.650 85 P CA 0.016 62.861 63.100 -0.426 0.000 0.846 85 P CB -0.467 30.983 31.700 -0.416 0.000 1.758 86 D N -1.183 118.994 120.400 -0.373 0.000 2.487 86 D HA 0.159 4.799 4.640 0.000 0.000 0.262 86 D C 1.441 177.676 176.300 -0.109 0.000 1.130 86 D CA -0.930 52.918 54.000 -0.253 0.000 1.038 86 D CB 1.032 41.680 40.800 -0.253 0.000 1.142 86 D HN -0.240 nan 8.370 nan 0.000 0.575 87 R N -0.903 119.568 120.500 -0.047 0.000 2.165 87 R HA -0.193 4.147 4.340 0.000 0.000 0.254 87 R C 0.737 177.069 176.300 0.053 0.000 1.153 87 R CA 0.753 56.856 56.100 0.004 0.000 0.971 87 R CB -0.973 29.346 30.300 0.031 0.000 0.878 87 R HN 0.507 nan 8.270 nan 0.000 0.449 88 F N 1.889 121.802 119.950 -0.062 0.000 2.578 88 F HA -0.053 4.474 4.527 0.000 0.000 0.381 88 F C 0.790 176.584 175.800 -0.011 0.000 1.069 88 F CA 0.330 58.320 58.000 -0.016 0.000 1.231 88 F CB 0.457 39.456 39.000 -0.000 0.000 1.086 88 F HN -0.067 nan 8.300 nan 0.000 0.564 89 E N 3.441 123.202 120.200 -0.733 0.000 2.812 89 E HA 0.239 4.589 4.350 0.000 0.000 0.211 89 E C 0.753 176.878 176.600 -0.792 0.000 0.986 89 E CA -0.339 55.690 56.400 -0.618 0.000 1.119 89 E CB 0.248 29.784 29.700 -0.273 0.000 1.046 89 E HN 0.844 nan 8.360 nan 0.000 0.474 90 G N 0.793 108.610 108.800 -1.638 0.000 2.570 90 G HA2 0.078 4.038 3.960 0.000 0.000 0.276 90 G HA3 0.078 4.038 3.960 0.000 0.000 0.276 90 G C -0.295 174.400 174.900 -0.342 0.000 1.346 90 G CA -0.446 44.217 45.100 -0.727 0.000 1.034 90 G HN 0.042 nan 8.290 nan 0.000 0.512 91 K N -1.003 119.344 120.400 -0.088 0.000 2.298 91 K HA 0.455 4.775 4.320 0.000 0.000 0.280 91 K C -0.067 176.482 176.600 -0.084 0.000 1.032 91 K CA -0.268 55.943 56.287 -0.125 0.000 0.958 91 K CB 0.946 33.364 32.500 -0.138 0.000 0.978 91 K HN 0.552 nan 8.250 nan 0.000 0.472 92 V N -0.103 119.681 119.914 -0.217 0.000 3.206 92 V HA 0.655 4.775 4.120 0.000 0.000 0.305 92 V C -1.364 174.551 176.094 -0.299 0.000 1.257 92 V CA -1.080 61.133 62.300 -0.146 0.000 1.057 92 V CB 2.063 33.892 31.823 0.010 0.000 1.075 92 V HN 0.360 nan 8.190 nan 0.000 0.443 93 V N 2.136 121.988 119.914 -0.104 0.000 2.407 93 V HA 0.651 4.771 4.120 0.000 0.000 0.291 93 V C 0.359 176.504 176.094 0.085 0.000 1.018 93 V CA 0.159 62.440 62.300 -0.031 0.000 0.842 93 V CB 1.395 33.254 31.823 0.059 0.000 0.996 93 V HN 1.247 nan 8.190 nan 0.000 0.426 94 S N 5.495 121.267 115.700 0.121 0.000 2.586 94 S HA 0.789 5.259 4.470 0.000 0.000 0.274 94 S C -0.357 174.318 174.600 0.125 0.000 1.281 94 S CA -0.707 57.581 58.200 0.147 0.000 1.035 94 S CB 1.661 64.999 63.200 0.230 0.000 0.962 94 S HN 0.794 nan 8.310 nan 0.000 0.512 95 R N 0.756 121.307 120.500 0.084 0.000 2.584 95 R HA 0.389 4.729 4.340 0.000 0.000 0.276 95 R C -1.728 174.581 176.300 0.015 0.000 1.046 95 R CA -0.539 55.599 56.100 0.065 0.000 0.906 95 R CB 1.522 31.911 30.300 0.147 0.000 1.215 95 R HN 0.818 nan 8.270 nan 0.000 0.449 96 K N 3.261 123.659 120.400 -0.004 0.000 2.414 96 K HA 0.197 4.517 4.320 0.000 0.000 0.251 96 K C -1.126 175.452 176.600 -0.037 0.000 1.037 96 K CA -0.589 55.694 56.287 -0.006 0.000 0.980 96 K CB 0.787 33.283 32.500 -0.006 0.000 1.280 96 K HN 0.452 nan 8.250 nan 0.000 0.451 97 D N 2.652 122.969 120.400 -0.139 0.000 2.351 97 D HA 0.136 4.776 4.640 0.000 0.000 0.251 97 D C -0.701 175.471 176.300 -0.212 0.000 1.137 97 D CA 0.139 53.924 54.000 -0.358 0.000 0.879 97 D CB 1.526 41.790 40.800 -0.892 0.000 1.181 97 D HN 0.135 nan 8.370 nan 0.000 0.448 98 V N 4.138 124.124 119.914 0.121 0.000 2.612 98 V HA 0.257 4.377 4.120 0.000 0.000 0.301 98 V C -0.432 175.952 176.094 0.484 0.000 1.059 98 V CA -0.842 61.714 62.300 0.426 0.000 0.886 98 V CB 2.578 34.545 31.823 0.241 0.000 1.007 98 V HN 0.367 nan 8.190 nan 0.000 0.426 99 L N 4.353 125.900 121.223 0.540 0.000 2.333 99 L HA 0.688 5.028 4.340 0.000 0.000 0.280 99 L C -1.043 175.958 176.870 0.218 0.000 1.004 99 L CA -0.249 54.765 54.840 0.290 0.000 0.820 99 L CB 1.845 43.951 42.059 0.079 0.000 1.247 99 L HN 0.712 nan 8.230 nan 0.000 0.416 100 N N 3.376 122.166 118.700 0.150 0.000 2.392 100 N HA 0.443 5.183 4.740 0.000 0.000 0.283 100 N C -1.175 174.390 175.510 0.092 0.000 1.003 100 N CA -0.340 52.778 53.050 0.113 0.000 0.892 100 N CB 1.408 39.935 38.487 0.067 0.000 1.193 100 N HN 0.486 nan 8.380 nan 0.000 0.487 101 Q N 0.968 120.825 119.800 0.095 0.000 2.305 101 Q HA 0.412 4.752 4.340 0.000 0.000 0.271 101 Q C -1.169 174.861 176.000 0.050 0.000 1.046 101 Q CA -0.530 55.320 55.803 0.079 0.000 0.798 101 Q CB 2.027 30.846 28.738 0.136 0.000 1.286 101 Q HN 0.526 nan 8.270 nan 0.000 0.435 102 S N 3.242 118.957 115.700 0.026 0.000 2.525 102 S HA 0.734 5.204 4.470 0.000 0.000 0.278 102 S C 0.133 174.712 174.600 -0.035 0.000 1.234 102 S CA -0.572 57.633 58.200 0.008 0.000 1.058 102 S CB 0.520 63.726 63.200 0.009 0.000 0.983 102 S HN 0.539 nan 8.310 nan 0.000 0.495 103 I N -0.522 119.992 120.570 -0.093 0.000 2.752 103 I HA 0.629 4.799 4.170 0.000 0.000 0.295 103 I C -1.064 174.876 176.117 -0.294 0.000 1.219 103 I CA -0.544 60.622 61.300 -0.222 0.000 1.030 103 I CB 2.251 40.031 38.000 -0.366 0.000 1.259 103 I HN 0.362 nan 8.210 nan 0.000 0.423 104 S N 5.612 121.171 115.700 -0.234 0.000 2.433 104 S HA 0.580 5.050 4.470 0.000 0.000 0.310 104 S C -0.708 173.784 174.600 -0.180 0.000 1.097 104 S CA -0.354 57.767 58.200 -0.132 0.000 1.103 104 S CB 0.615 63.795 63.200 -0.034 0.000 0.992 104 S HN 0.430 nan 8.310 nan 0.000 0.469 105 F N 2.798 122.755 119.950 0.012 0.000 2.445 105 F HA 0.203 4.730 4.527 0.000 0.000 0.359 105 F C 1.675 177.458 175.800 -0.029 0.000 1.101 105 F CA -0.724 57.271 58.000 -0.008 0.000 1.177 105 F CB 0.295 39.268 39.000 -0.044 0.000 1.110 105 F HN 0.441 nan 8.300 nan 0.000 0.522 106 T N 1.538 116.172 114.554 0.132 0.000 2.902 106 T HA 0.474 4.824 4.350 0.000 0.000 0.301 106 T C 0.536 175.271 174.700 0.059 0.000 1.012 106 T CA -0.907 61.234 62.100 0.069 0.000 1.151 106 T CB 0.762 69.656 68.868 0.044 0.000 0.946 106 T HN 0.768 nan 8.240 nan 0.000 0.542 107 A N 3.025 125.861 122.820 0.027 0.000 2.407 107 A HA 0.517 4.837 4.320 0.000 0.000 0.257 107 A C 1.885 179.470 177.584 0.000 0.000 1.131 107 A CA -0.020 52.018 52.037 0.003 0.000 0.803 107 A CB -1.304 17.691 19.000 -0.009 0.000 1.083 107 A HN 2.435 nan 8.150 nan 0.000 0.512 108 G N -1.204 107.588 108.800 -0.015 0.000 2.352 108 G HA2 -0.230 3.730 3.960 0.000 0.000 0.295 108 G HA3 -0.230 3.730 3.960 0.000 0.000 0.295 108 G C 0.152 175.048 174.900 -0.007 0.000 0.991 108 G CA 1.227 46.318 45.100 -0.015 0.000 0.796 108 G HN 0.936 nan 8.290 nan 0.000 0.511 109 Q N -0.838 118.965 119.800 0.005 0.000 2.377 109 Q HA 0.362 4.702 4.340 0.000 0.000 0.279 109 Q C -1.806 174.222 176.000 0.047 0.000 1.049 109 Q CA -1.001 54.817 55.803 0.025 0.000 0.825 109 Q CB 1.730 30.491 28.738 0.038 0.000 1.401 109 Q HN 0.151 nan 8.270 nan 0.000 0.404 110 D N 2.045 122.496 120.400 0.085 0.000 2.359 110 D HA 0.233 4.873 4.640 0.000 0.000 0.230 110 D C -0.724 175.740 176.300 0.274 0.000 1.118 110 D CA 0.117 54.201 54.000 0.140 0.000 0.844 110 D CB 1.289 42.213 40.800 0.207 0.000 1.059 110 D HN 0.250 nan 8.370 nan 0.000 0.493 111 T N 2.216 116.889 114.554 0.198 0.000 2.882 111 T HA 0.366 4.716 4.350 0.000 0.000 0.287 111 T C -0.077 174.788 174.700 0.274 0.000 0.992 111 T CA -0.314 61.966 62.100 0.300 0.000 1.076 111 T CB 0.450 69.542 68.868 0.372 0.000 0.961 111 T HN 0.060 nan 8.240 nan 0.000 0.490 112 F N 2.441 122.501 119.950 0.183 0.000 2.426 112 F HA 0.534 5.061 4.527 0.000 0.000 0.348 112 F C 0.169 176.177 175.800 0.346 0.000 1.124 112 F CA -1.398 56.756 58.000 0.256 0.000 1.008 112 F CB 0.882 40.099 39.000 0.363 0.000 1.139 112 F HN 0.334 nan 8.300 nan 0.000 0.452 113 I N 5.109 125.822 120.570 0.238 0.000 2.377 113 I HA 0.380 4.550 4.170 0.000 0.000 0.293 113 I C -0.785 175.412 176.117 0.134 0.000 0.987 113 I CA -0.704 60.740 61.300 0.240 0.000 1.185 113 I CB 1.669 39.701 38.000 0.052 0.000 1.341 113 I HN 0.311 nan 8.210 nan 0.000 0.455 114 L N 6.507 127.849 121.223 0.198 0.000 2.305 114 L HA 0.483 4.823 4.340 0.000 0.000 0.284 114 L C -0.518 176.440 176.870 0.146 0.000 1.013 114 L CA -0.786 54.085 54.840 0.053 0.000 0.819 114 L CB 1.866 43.869 42.059 -0.093 0.000 1.227 114 L HN 0.427 nan 8.230 nan 0.000 0.417 115 I N 3.484 124.074 120.570 0.033 0.000 2.310 115 I HA 0.401 4.571 4.170 0.000 0.000 0.287 115 I C 0.563 176.653 176.117 -0.045 0.000 1.073 115 I CA -0.020 61.304 61.300 0.041 0.000 1.216 115 I CB 0.782 38.759 38.000 -0.038 0.000 1.415 115 I HN 0.552 nan 8.210 nan 0.000 0.480 116 A N 9.281 132.075 122.820 -0.044 0.000 2.311 116 A HA 0.798 5.118 4.320 0.000 0.000 0.334 116 A C -2.172 175.146 177.584 -0.443 0.000 1.139 116 A CA -1.450 50.388 52.037 -0.332 0.000 0.830 116 A CB 0.859 19.523 19.000 -0.559 0.000 1.234 116 A HN 0.473 nan 8.150 nan 0.000 0.483 117 P HA 0.070 nan 4.420 nan 0.000 0.232 117 P C -0.305 176.659 177.300 -0.560 0.000 1.738 117 P CA 0.334 62.864 63.100 -0.950 0.000 0.948 117 P CB -0.969 30.120 31.700 -1.018 0.000 1.943 118 T N -1.573 112.837 114.554 -0.240 0.000 2.947 118 T HA 0.402 4.752 4.350 0.000 0.000 0.337 118 T C -2.783 171.998 174.700 0.135 0.000 1.139 118 T CA -3.020 59.052 62.100 -0.047 0.000 0.992 118 T CB 0.378 69.291 68.868 0.075 0.000 1.043 118 T HN -0.065 nan 8.240 nan 0.000 0.498 119 P HA 0.141 nan 4.420 nan 0.000 0.261 119 P C 1.323 178.574 177.300 -0.082 0.000 1.158 119 P CA 1.544 64.597 63.100 -0.078 0.000 0.758 119 P CB 0.032 31.483 31.700 -0.414 0.000 0.763 120 G N 1.491 110.388 108.800 0.162 0.000 2.268 120 G HA2 -0.222 3.738 3.960 0.000 0.000 0.240 120 G HA3 -0.222 3.738 3.960 0.000 0.000 0.240 120 G C -0.022 175.121 174.900 0.405 0.000 1.010 120 G CA 0.100 45.379 45.100 0.298 0.000 0.618 120 G HN 0.780 nan 8.290 nan 0.000 0.516 121 V N 0.052 120.120 119.914 0.257 0.000 2.407 121 V HA 0.825 4.946 4.120 0.000 0.000 0.291 121 V C 1.210 177.215 176.094 -0.148 0.000 1.018 121 V CA 0.290 62.559 62.300 -0.052 0.000 0.842 121 V CB 0.931 32.581 31.823 -0.289 0.000 0.996 121 V HN 1.584 nan 8.190 nan 0.000 0.426 122 A N 6.217 128.657 122.820 -0.633 0.000 1.859 122 A HA 0.021 4.341 4.320 0.000 0.000 0.218 122 A C 0.805 178.329 177.584 -0.101 0.000 1.209 122 A CA 2.558 54.133 52.037 -0.770 0.000 0.639 122 A CB -0.617 17.968 19.000 -0.692 0.000 0.835 122 A HN 1.839 nan 8.150 nan 0.000 0.450 123 Y N -6.488 113.663 120.300 -0.248 0.000 2.705 123 Y HA 0.633 5.183 4.550 0.000 0.000 0.332 123 Y C -1.610 174.213 175.900 -0.129 0.000 1.221 123 Y CA -2.371 55.702 58.100 -0.046 0.000 1.059 123 Y CB 0.340 38.791 38.460 -0.016 0.000 1.298 123 Y HN 0.143 nan 8.280 nan 0.000 0.459 124 W N 1.634 123.053 121.300 0.198 0.000 2.702 124 W HA 0.748 5.408 4.660 0.000 0.000 0.331 124 W C -0.650 176.139 176.519 0.451 0.000 1.049 124 W CA -0.454 57.007 57.345 0.192 0.000 1.230 124 W CB 2.268 31.816 29.460 0.146 0.000 1.408 124 W HN 0.802 nan 8.180 nan 0.000 0.492 125 S N 1.339 117.449 115.700 0.684 0.000 2.697 125 S HA 0.997 5.467 4.470 0.000 0.000 0.289 125 S C -0.815 174.010 174.600 0.375 0.000 1.149 125 S CA -0.530 58.080 58.200 0.683 0.000 0.850 125 S CB 2.270 65.775 63.200 0.508 0.000 1.151 125 S HN 1.275 nan 8.310 nan 0.000 0.491 126 A N 0.549 123.407 122.820 0.063 0.000 2.567 126 A HA 0.839 5.159 4.320 0.000 0.000 0.291 126 A C -0.658 176.854 177.584 -0.121 0.000 1.048 126 A CA -0.245 51.600 52.037 -0.319 0.000 0.661 126 A CB 0.676 18.967 19.000 -1.181 0.000 1.288 126 A HN 2.187 nan 8.150 nan 0.000 0.424 127 S N -0.777 114.853 115.700 -0.117 0.000 2.595 127 S HA 0.933 5.403 4.470 0.000 0.000 0.281 127 S C -0.418 174.144 174.600 -0.063 0.000 1.117 127 S CA -0.059 58.148 58.200 0.011 0.000 0.873 127 S CB 1.245 64.489 63.200 0.073 0.000 1.108 127 S HN 2.339 nan 8.310 nan 0.000 0.477 128 V N -3.672 116.239 119.914 -0.006 0.000 3.202 128 V HA 0.773 4.893 4.120 0.000 0.000 0.306 128 V C -3.377 172.712 176.094 -0.009 0.000 1.283 128 V CA -2.957 59.313 62.300 -0.051 0.000 1.065 128 V CB 0.812 32.561 31.823 -0.124 0.000 1.079 128 V HN 0.688 nan 8.190 nan 0.000 0.448 129 P HA 0.288 nan 4.420 nan 0.000 0.263 129 P C 0.018 177.299 177.300 -0.031 0.000 1.195 129 P CA 0.718 63.802 63.100 -0.027 0.000 0.762 129 P CB 0.332 32.010 31.700 -0.037 0.000 0.799 130 A N 4.107 126.915 122.820 -0.021 0.000 2.598 130 A HA 0.327 4.647 4.320 0.000 0.000 0.239 130 A C 1.630 179.175 177.584 -0.065 0.000 1.032 130 A CA 1.088 53.106 52.037 -0.031 0.000 0.760 130 A CB -1.332 17.650 19.000 -0.031 0.000 0.946 130 A HN 0.888 nan 8.150 nan 0.000 0.512 131 G N 1.458 110.195 108.800 -0.104 0.000 2.195 131 G HA2 -0.115 3.845 3.960 0.000 0.000 0.224 131 G HA3 -0.115 3.845 3.960 0.000 0.000 0.224 131 G C 0.522 175.261 174.900 -0.268 0.000 0.990 131 G CA 0.896 45.902 45.100 -0.156 0.000 0.639 131 G HN 2.119 nan 8.290 nan 0.000 0.514 132 T N -1.680 112.713 114.554 -0.269 0.000 2.804 132 T HA 0.837 5.187 4.350 0.000 0.000 0.272 132 T C -0.325 174.064 174.700 -0.519 0.000 0.986 132 T CA -0.883 61.013 62.100 -0.339 0.000 0.999 132 T CB 2.260 71.040 68.868 -0.146 0.000 1.307 132 T HN 0.461 nan 8.240 nan 0.000 0.586 133 F N -0.213 119.725 119.950 -0.021 0.000 2.613 133 F HA 0.587 5.114 4.527 0.000 0.000 0.314 133 F C -2.371 173.241 175.800 -0.314 0.000 1.075 133 F CA -2.556 55.339 58.000 -0.175 0.000 0.945 133 F CB 1.699 40.721 39.000 0.036 0.000 1.310 133 F HN 0.381 nan 8.300 nan 0.000 0.467 134 P HA -0.033 nan 4.420 nan 0.000 0.272 134 P C -0.566 176.698 177.300 -0.061 0.000 1.210 134 P CA 0.523 63.415 63.100 -0.346 0.000 0.789 134 P CB 0.433 31.834 31.700 -0.497 0.000 0.849 135 T N -0.744 113.785 114.554 -0.041 0.000 2.830 135 T HA 0.228 4.578 4.350 0.000 0.000 0.322 135 T C 1.129 175.886 174.700 0.095 0.000 1.501 135 T CA -0.060 62.079 62.100 0.065 0.000 1.036 135 T CB 0.333 69.217 68.868 0.026 0.000 1.379 135 T HN 0.257 nan 8.240 nan 0.000 0.493 136 S N 1.662 117.429 115.700 0.111 0.000 2.465 136 S HA -0.315 4.155 4.470 0.000 0.000 0.263 136 S C 2.066 176.714 174.600 0.079 0.000 1.135 136 S CA 2.049 60.307 58.200 0.098 0.000 1.118 136 S CB -0.784 62.451 63.200 0.059 0.000 0.994 136 S HN 1.019 nan 8.310 nan 0.000 0.455 137 A N 0.699 123.544 122.820 0.041 0.000 2.238 137 A HA 0.275 4.595 4.320 0.000 0.000 0.208 137 A C 0.965 178.543 177.584 -0.010 0.000 1.177 137 A CA 0.353 52.399 52.037 0.015 0.000 0.804 137 A CB -0.202 18.796 19.000 -0.002 0.000 0.823 137 A HN 0.417 nan 8.150 nan 0.000 0.482 138 T N 1.061 115.603 114.554 -0.020 0.000 2.875 138 T HA 0.513 4.863 4.350 0.000 0.000 0.284 138 T C -0.365 174.306 174.700 -0.050 0.000 0.995 138 T CA 0.012 62.039 62.100 -0.120 0.000 1.060 138 T CB 1.364 70.059 68.868 -0.289 0.000 0.967 138 T HN 0.163 nan 8.240 nan 0.000 0.476 139 T N 2.877 117.366 114.554 -0.108 0.000 2.890 139 T HA 0.475 4.825 4.350 0.000 0.000 0.295 139 T C -0.676 174.012 174.700 -0.019 0.000 0.993 139 T CA -0.539 61.583 62.100 0.037 0.000 0.979 139 T CB 0.364 69.272 68.868 0.067 0.000 0.967 139 T HN 0.332 nan 8.240 nan 0.000 0.441 140 F N 3.139 123.192 119.950 0.172 0.000 2.396 140 F HA 0.422 4.949 4.527 0.000 0.000 0.343 140 F C 1.060 177.076 175.800 0.360 0.000 1.104 140 F CA -0.447 57.704 58.000 0.252 0.000 1.161 140 F CB 0.945 40.145 39.000 0.334 0.000 1.146 140 F HN 0.409 nan 8.300 nan 0.000 0.522 141 N N 4.110 123.049 118.700 0.398 0.000 2.335 141 N HA 0.449 5.189 4.740 0.000 0.000 0.304 141 N C -2.907 172.523 175.510 -0.132 0.000 1.135 141 N CA -1.526 51.614 53.050 0.150 0.000 0.817 141 N CB 2.144 40.638 38.487 0.012 0.000 1.294 141 N HN 0.197 nan 8.380 nan 0.000 0.497 142 P HA 0.337 nan 4.420 nan 0.000 0.287 142 P C -0.936 175.904 177.300 -0.766 0.000 1.270 142 P CA -0.500 61.941 63.100 -1.098 0.000 0.844 142 P CB 1.654 32.385 31.700 -1.614 0.000 1.068 143 V N 2.964 122.335 119.914 -0.904 0.000 2.380 143 V HA 0.230 4.350 4.120 0.000 0.000 0.286 143 V C 0.541 176.245 176.094 -0.650 0.000 1.015 143 V CA -0.710 61.129 62.300 -0.770 0.000 0.834 143 V CB 0.648 31.769 31.823 -1.170 0.000 1.009 143 V HN 0.530 nan 8.190 nan 0.000 0.428 144 N N 2.762 121.189 118.700 -0.455 0.000 2.381 144 N HA 0.330 5.070 4.740 0.000 0.000 0.254 144 N C -1.052 174.364 175.510 -0.156 0.000 1.264 144 N CA -0.400 52.472 53.050 -0.297 0.000 0.942 144 N CB 1.060 39.409 38.487 -0.230 0.000 1.190 144 N HN 0.428 nan 8.380 nan 0.000 0.495 145 Y N 0.607 120.922 120.300 0.026 0.000 2.310 145 Y HA 0.211 4.761 4.550 0.000 0.000 0.326 145 Y C -1.532 174.433 175.900 0.109 0.000 1.151 145 Y CA -1.800 56.355 58.100 0.090 0.000 1.195 145 Y CB 0.376 38.921 38.460 0.142 0.000 1.210 145 Y HN 0.354 nan 8.280 nan 0.000 0.483 146 P HA -0.058 nan 4.420 nan 0.000 0.264 146 P C 0.513 177.927 177.300 0.190 0.000 1.173 146 P CA 1.277 64.486 63.100 0.181 0.000 0.761 146 P CB 0.408 32.194 31.700 0.144 0.000 0.794 147 G N 2.343 111.239 108.800 0.160 0.000 2.249 147 G HA2 -0.343 3.617 3.960 0.000 0.000 0.273 147 G HA3 -0.343 3.617 3.960 0.000 0.000 0.273 147 G C 0.401 175.427 174.900 0.210 0.000 1.036 147 G CA 0.287 45.475 45.100 0.148 0.000 0.824 147 G HN 0.556 nan 8.290 nan 0.000 0.504 148 F N 1.641 121.669 119.950 0.130 0.000 2.126 148 F HA -0.171 4.356 4.527 0.000 0.000 0.299 148 F C 2.739 178.675 175.800 0.226 0.000 1.096 148 F CA 2.888 61.008 58.000 0.201 0.000 1.255 148 F CB -0.380 38.677 39.000 0.095 0.000 0.997 148 F HN 0.313 nan 8.300 nan 0.000 0.479 149 T N -2.350 112.407 114.554 0.340 0.000 2.833 149 T HA -0.168 4.182 4.350 0.000 0.000 0.269 149 T C 2.057 176.771 174.700 0.022 0.000 1.054 149 T CA 1.404 63.615 62.100 0.186 0.000 1.135 149 T CB -0.880 68.102 68.868 0.190 0.000 0.869 149 T HN 0.287 nan 8.240 nan 0.000 0.466 150 S N 0.988 116.696 115.700 0.013 0.000 2.423 150 S HA 0.162 4.632 4.470 0.000 0.000 0.231 150 S C 1.937 176.434 174.600 -0.172 0.000 1.014 150 S CA 0.988 59.158 58.200 -0.049 0.000 0.965 150 S CB -0.288 62.901 63.200 -0.019 0.000 0.785 150 S HN 0.475 nan 8.310 nan 0.000 0.495 151 M N -0.881 118.544 119.600 -0.291 0.000 2.491 151 M HA 0.270 4.750 4.480 0.000 0.000 0.259 151 M C -0.319 175.364 176.300 -1.028 0.000 1.163 151 M CA 0.667 55.530 55.300 -0.727 0.000 1.109 151 M CB 0.444 32.424 32.600 -1.033 0.000 1.353 151 M HN 0.224 nan 8.290 nan 0.000 0.500 152 F N 0.603 120.276 119.950 -0.461 0.000 2.749 152 F HA 0.499 5.026 4.527 0.000 0.000 0.380 152 F C 1.190 176.819 175.800 -0.285 0.000 1.365 152 F CA -0.561 57.173 58.000 -0.442 0.000 1.186 152 F CB -0.439 38.143 39.000 -0.696 0.000 1.080 152 F HN 0.218 nan 8.300 nan 0.000 0.513 153 G N 1.521 110.287 108.800 -0.058 0.000 2.606 153 G HA2 -0.302 3.658 3.960 0.000 0.000 0.285 153 G HA3 -0.302 3.658 3.960 0.000 0.000 0.285 153 G C 0.811 175.768 174.900 0.096 0.000 1.311 153 G CA 0.649 45.758 45.100 0.015 0.000 0.922 153 G HN 0.543 nan 8.290 nan 0.000 0.559 154 T N -3.021 111.587 114.554 0.091 0.000 3.091 154 T HA 0.535 4.885 4.350 0.000 0.000 0.277 154 T C 0.678 175.438 174.700 0.099 0.000 0.996 154 T CA 1.043 63.209 62.100 0.111 0.000 0.897 154 T CB 0.511 69.426 68.868 0.079 0.000 1.109 154 T HN 0.775 nan 8.240 nan 0.000 0.534 155 T N 1.521 116.132 114.554 0.094 0.000 2.905 155 T HA 0.489 4.839 4.350 0.000 0.000 0.283 155 T C 1.201 175.965 174.700 0.106 0.000 1.031 155 T CA -0.242 61.908 62.100 0.084 0.000 1.002 155 T CB 1.797 70.703 68.868 0.064 0.000 1.200 155 T HN 0.181 nan 8.240 nan 0.000 0.560 156 S N -0.717 115.041 115.700 0.097 0.000 2.517 156 S HA 0.006 4.476 4.470 0.000 0.000 0.214 156 S C 1.396 176.055 174.600 0.099 0.000 0.991 156 S CA 0.385 58.652 58.200 0.111 0.000 0.906 156 S CB -0.450 62.811 63.200 0.102 0.000 0.789 156 S HN 0.814 nan 8.310 nan 0.000 0.513 157 T N -1.538 113.065 114.554 0.081 0.000 3.243 157 T HA 0.415 4.766 4.350 0.000 0.000 0.264 157 T C 0.394 175.131 174.700 0.061 0.000 1.000 157 T CA -0.410 61.732 62.100 0.070 0.000 0.901 157 T CB 0.030 68.932 68.868 0.057 0.000 1.083 157 T HN 0.134 nan 8.240 nan 0.000 0.559 158 S N 0.362 116.103 115.700 0.069 0.000 2.809 158 S HA 0.351 4.821 4.470 0.000 0.000 0.248 158 S C 1.182 175.814 174.600 0.053 0.000 1.071 158 S CA -0.624 57.606 58.200 0.049 0.000 1.059 158 S CB 0.294 63.519 63.200 0.041 0.000 0.923 158 S HN 0.234 nan 8.310 nan 0.000 0.516 159 R N 1.887 122.440 120.500 0.088 0.000 2.064 159 R HA 0.089 4.429 4.340 0.000 0.000 0.221 159 R C 2.176 178.526 176.300 0.083 0.000 1.136 159 R CA 1.378 57.562 56.100 0.141 0.000 0.980 159 R CB -0.896 29.515 30.300 0.186 0.000 0.876 159 R HN 0.410 nan 8.270 nan 0.000 0.437 160 S N 0.612 116.355 115.700 0.073 0.000 2.805 160 S HA -0.049 4.421 4.470 0.000 0.000 0.230 160 S C 0.633 175.224 174.600 -0.016 0.000 0.968 160 S CA 0.873 59.098 58.200 0.041 0.000 0.976 160 S CB -0.273 62.963 63.200 0.060 0.000 0.787 160 S HN 0.138 nan 8.310 nan 0.000 0.533 161 D N 1.225 121.596 120.400 -0.049 0.000 2.137 161 D HA -0.002 4.638 4.640 0.000 0.000 0.202 161 D C 2.388 178.623 176.300 -0.109 0.000 0.970 161 D CA 1.028 54.987 54.000 -0.068 0.000 0.837 161 D CB 0.053 40.816 40.800 -0.062 0.000 0.981 161 D HN 0.341 nan 8.370 nan 0.000 0.475 162 Q N -0.292 119.393 119.800 -0.193 0.000 2.259 162 Q HA 0.126 4.466 4.340 0.000 0.000 0.201 162 Q C 0.301 176.181 176.000 -0.201 0.000 0.938 162 Q CA 0.440 56.115 55.803 -0.213 0.000 0.872 162 Q CB 0.965 29.514 28.738 -0.315 0.000 0.971 162 Q HN 0.261 nan 8.270 nan 0.000 0.494 163 V N -1.336 118.424 119.914 -0.256 0.000 2.789 163 V HA 0.482 4.602 4.120 0.000 0.000 0.311 163 V C 0.715 176.785 176.094 -0.039 0.000 1.073 163 V CA -0.174 62.030 62.300 -0.160 0.000 0.921 163 V CB 1.874 33.515 31.823 -0.304 0.000 1.009 163 V HN 0.132 nan 8.190 nan 0.000 0.426 164 S N 1.939 117.653 115.700 0.023 0.000 2.503 164 S HA 0.346 4.816 4.470 0.000 0.000 0.217 164 S C 0.671 175.354 174.600 0.139 0.000 0.999 164 S CA 0.488 58.725 58.200 0.061 0.000 0.914 164 S CB -0.358 62.856 63.200 0.023 0.000 0.782 164 S HN 1.796 nan 8.310 nan 0.000 0.520 165 S N -0.072 115.742 115.700 0.190 0.000 2.636 165 S HA 0.734 5.204 4.470 0.000 0.000 0.266 165 S C -1.033 173.841 174.600 0.457 0.000 1.147 165 S CA -1.045 57.344 58.200 0.315 0.000 0.815 165 S CB 0.832 64.062 63.200 0.049 0.000 1.119 165 S HN 0.872 nan 8.310 nan 0.000 0.470 166 F N -1.524 118.551 119.950 0.209 0.000 2.831 166 F HA 0.917 5.444 4.527 0.000 0.000 0.318 166 F C -1.420 174.553 175.800 0.288 0.000 1.174 166 F CA -1.320 56.788 58.000 0.180 0.000 0.918 166 F CB 1.304 40.294 39.000 -0.015 0.000 1.364 166 F HN 0.984 nan 8.300 nan 0.000 0.475 167 R N 0.601 121.123 120.500 0.036 0.000 2.579 167 R HA 0.425 4.765 4.340 0.000 0.000 0.260 167 R C -2.624 173.704 176.300 0.045 0.000 1.103 167 R CA -0.878 55.187 56.100 -0.057 0.000 0.942 167 R CB 1.088 31.283 30.300 -0.175 0.000 1.251 167 R HN 0.805 nan 8.270 nan 0.000 0.450 168 Y N 1.166 121.520 120.300 0.091 0.000 2.304 168 Y HA 0.440 4.990 4.550 0.000 0.000 0.328 168 Y C 1.104 177.122 175.900 0.197 0.000 1.123 168 Y CA 0.675 58.851 58.100 0.126 0.000 1.218 168 Y CB 2.036 40.559 38.460 0.105 0.000 1.207 168 Y HN 0.921 nan 8.280 nan 0.000 0.495 169 A N 1.916 124.930 122.820 0.323 0.000 1.944 169 A HA 0.202 4.522 4.320 0.000 0.000 0.207 169 A C 0.615 178.349 177.584 0.250 0.000 1.265 169 A CA 0.873 53.107 52.037 0.328 0.000 0.712 169 A CB -0.240 18.866 19.000 0.178 0.000 0.915 169 A HN 0.591 nan 8.150 nan 0.000 0.470 170 S N -2.040 113.767 115.700 0.177 0.000 2.704 170 S HA 0.777 5.247 4.470 0.000 0.000 0.296 170 S C -0.728 173.952 174.600 0.133 0.000 1.138 170 S CA -0.533 57.725 58.200 0.097 0.000 0.875 170 S CB 1.575 64.786 63.200 0.019 0.000 1.151 170 S HN 0.516 nan 8.310 nan 0.000 0.500 171 M N 2.371 121.977 119.600 0.010 0.000 2.356 171 M HA 0.383 4.863 4.480 0.000 0.000 0.215 171 M C -2.429 173.742 176.300 -0.216 0.000 0.978 171 M CA -0.197 55.070 55.300 -0.054 0.000 0.972 171 M CB 1.002 33.562 32.600 -0.068 0.000 2.529 171 M HN 0.837 nan 8.290 nan 0.000 0.447 172 N N 2.628 121.026 118.700 -0.504 0.000 2.240 172 N HA 0.758 5.498 4.740 0.000 0.000 0.302 172 N C -1.716 173.309 175.510 -0.808 0.000 1.106 172 N CA -0.607 52.026 53.050 -0.696 0.000 0.778 172 N CB 3.140 41.121 38.487 -0.843 0.000 1.431 172 N HN 0.415 nan 8.380 nan 0.000 0.479 173 V N -0.534 119.133 119.914 -0.412 0.000 2.925 173 V HA 0.933 5.053 4.120 0.000 0.000 0.311 173 V C -0.646 175.480 176.094 0.053 0.000 1.104 173 V CA -0.395 61.782 62.300 -0.204 0.000 0.954 173 V CB 1.871 33.611 31.823 -0.138 0.000 1.022 173 V HN 0.801 nan 8.190 nan 0.000 0.427 174 G N 4.996 113.891 108.800 0.159 0.000 2.667 174 G HA2 0.728 4.688 3.960 0.000 0.000 0.298 174 G HA3 0.728 4.688 3.960 0.000 0.000 0.298 174 G C -1.764 173.187 174.900 0.086 0.000 1.377 174 G CA -0.569 44.638 45.100 0.179 0.000 0.964 174 G HN 0.775 nan 8.290 nan 0.000 0.493 175 I N 1.302 121.782 120.570 -0.150 0.000 2.439 175 I HA 0.275 4.446 4.170 0.000 0.000 0.283 175 I C -1.264 174.709 176.117 -0.239 0.000 1.023 175 I CA -0.682 60.592 61.300 -0.044 0.000 1.100 175 I CB 1.766 39.759 38.000 -0.012 0.000 1.238 175 I HN 0.435 nan 8.210 nan 0.000 0.445 176 Y N 6.775 127.074 120.300 -0.003 0.000 2.417 176 Y HA 0.385 4.935 4.550 0.000 0.000 0.336 176 Y C -2.301 173.566 175.900 -0.055 0.000 0.961 176 Y CA -2.772 55.304 58.100 -0.039 0.000 1.215 176 Y CB 0.899 39.353 38.460 -0.009 0.000 1.120 176 Y HN 0.343 nan 8.280 nan 0.000 0.499 177 P HA -0.010 nan 4.420 nan 0.000 0.267 177 P C 0.698 178.031 177.300 0.056 0.000 1.205 177 P CA 0.192 63.245 63.100 -0.079 0.000 0.765 177 P CB 0.835 32.298 31.700 -0.396 0.000 0.828 178 T N -1.368 113.268 114.554 0.138 0.000 3.129 178 T HA 0.213 4.563 4.350 0.000 0.000 0.267 178 T C 0.535 175.319 174.700 0.141 0.000 1.018 178 T CA -0.118 62.054 62.100 0.120 0.000 0.903 178 T CB -0.281 68.654 68.868 0.112 0.000 1.067 178 T HN 0.141 nan 8.240 nan 0.000 0.549 179 S N 3.030 118.848 115.700 0.196 0.000 2.632 179 S HA 0.491 4.961 4.470 0.000 0.000 0.267 179 S C 0.428 175.138 174.600 0.184 0.000 1.276 179 S CA -0.775 57.561 58.200 0.226 0.000 0.998 179 S CB 0.654 64.068 63.200 0.358 0.000 0.953 179 S HN 0.865 nan 8.310 nan 0.000 0.547 180 N N 0.034 118.855 118.700 0.201 0.000 2.405 180 N HA 0.212 4.952 4.740 0.000 0.000 0.269 180 N C -0.045 175.639 175.510 0.290 0.000 1.249 180 N CA -0.641 52.515 53.050 0.178 0.000 0.974 180 N CB 0.004 38.572 38.487 0.134 0.000 1.204 180 N HN 0.478 nan 8.380 nan 0.000 0.565 181 L N -0.734 120.640 121.223 0.251 0.000 2.718 181 L HA 0.182 4.522 4.340 0.000 0.000 0.242 181 L C 0.733 177.798 176.870 0.324 0.000 1.203 181 L CA 0.276 55.340 54.840 0.374 0.000 1.011 181 L CB -1.009 41.190 42.059 0.233 0.000 1.250 181 L HN 0.790 nan 8.230 nan 0.000 0.437 182 M N -3.543 116.179 119.600 0.204 0.000 1.948 182 M HA 0.046 4.526 4.480 0.000 0.000 0.381 182 M C 1.472 177.726 176.300 -0.076 0.000 0.815 182 M CA 0.161 55.453 55.300 -0.013 0.000 1.171 182 M CB 0.073 32.679 32.600 0.011 0.000 2.306 182 M HN 0.027 nan 8.290 nan 0.000 0.794 183 Q N 1.721 121.554 119.800 0.056 0.000 2.311 183 Q HA 0.159 4.499 4.340 0.000 0.000 0.203 183 Q C 0.615 176.632 176.000 0.029 0.000 0.954 183 Q CA 0.491 56.317 55.803 0.040 0.000 0.885 183 Q CB -0.508 28.285 28.738 0.092 0.000 0.963 183 Q HN 0.663 nan 8.270 nan 0.000 0.471 184 F N 0.556 120.531 119.950 0.041 0.000 2.348 184 F HA 0.761 5.288 4.527 0.000 0.000 0.308 184 F C -0.226 175.572 175.800 -0.004 0.000 1.175 184 F CA -0.566 57.442 58.000 0.014 0.000 1.080 184 F CB 0.771 39.855 39.000 0.139 0.000 1.341 184 F HN 0.045 nan 8.300 nan 0.000 0.518 185 A N 0.064 122.858 122.820 -0.043 0.000 2.550 185 A HA 0.630 4.950 4.320 0.000 0.000 0.295 185 A C -0.380 177.251 177.584 0.078 0.000 1.001 185 A CA -0.176 51.786 52.037 -0.126 0.000 0.660 185 A CB 0.240 19.119 19.000 -0.202 0.000 1.308 185 A HN 2.658 nan 8.150 nan 0.000 0.426 186 G N -0.652 108.206 108.800 0.096 0.000 2.352 186 G HA2 0.613 4.573 3.960 0.000 0.000 0.324 186 G HA3 0.613 4.573 3.960 0.000 0.000 0.324 186 G C -0.172 174.810 174.900 0.137 0.000 1.249 186 G CA 0.344 45.479 45.100 0.057 0.000 1.053 186 G HN 2.964 nan 8.290 nan 0.000 0.492 187 S N -1.543 114.206 115.700 0.080 0.000 2.567 187 S HA 0.751 5.221 4.470 0.000 0.000 0.270 187 S C -1.014 173.599 174.600 0.021 0.000 1.152 187 S CA -0.679 57.558 58.200 0.061 0.000 0.835 187 S CB 1.718 64.913 63.200 -0.009 0.000 1.115 187 S HN 1.296 nan 8.310 nan 0.000 0.459 188 I N 1.672 122.224 120.570 -0.030 0.000 2.404 188 I HA 0.514 4.684 4.170 0.000 0.000 0.293 188 I C -0.662 175.393 176.117 -0.104 0.000 0.992 188 I CA -0.497 60.773 61.300 -0.049 0.000 1.149 188 I CB 2.133 40.124 38.000 -0.015 0.000 1.315 188 I HN 0.697 nan 8.210 nan 0.000 0.446 189 T N 5.335 119.888 114.554 -0.002 0.000 2.879 189 T HA 0.533 4.883 4.350 0.000 0.000 0.290 189 T C -0.400 174.452 174.700 0.253 0.000 0.993 189 T CA -0.503 61.658 62.100 0.103 0.000 0.975 189 T CB 2.143 71.125 68.868 0.191 0.000 0.981 189 T HN 0.201 nan 8.240 nan 0.000 0.439 190 V N 3.893 124.011 119.914 0.340 0.000 2.604 190 V HA 0.852 4.972 4.120 0.000 0.000 0.305 190 V C -0.877 175.480 176.094 0.439 0.000 1.043 190 V CA -0.967 61.497 62.300 0.272 0.000 0.888 190 V CB 1.458 33.406 31.823 0.209 0.000 0.995 190 V HN 1.036 nan 8.190 nan 0.000 0.429 191 W N 2.819 124.138 121.300 0.033 0.000 3.042 191 W HA 0.835 5.495 4.660 0.000 0.000 0.342 191 W C -1.440 175.083 176.519 0.006 0.000 1.240 191 W CA -1.151 56.207 57.345 0.021 0.000 1.166 191 W CB 1.410 30.882 29.460 0.019 0.000 1.469 191 W HN 0.311 nan 8.180 nan 0.000 0.579 192 K N 1.297 121.833 120.400 0.227 0.000 2.259 192 K HA 0.700 5.020 4.320 0.000 0.000 0.252 192 K C -1.486 175.182 176.600 0.112 0.000 0.936 192 K CA -0.635 55.690 56.287 0.063 0.000 0.810 192 K CB 2.046 34.563 32.500 0.027 0.000 1.143 192 K HN 0.535 nan 8.250 nan 0.000 0.427 193 C N 3.023 122.348 119.300 0.041 0.000 2.408 193 C HA 0.391 4.851 4.460 0.000 0.000 0.321 193 C C -2.013 173.004 174.990 0.044 0.000 1.245 193 C CA -1.557 57.501 59.018 0.068 0.000 1.523 193 C CB 1.388 29.166 27.740 0.064 0.000 2.178 193 C HN 0.659 nan 8.230 nan 0.000 0.488 194 P HA 0.062 nan 4.420 nan 0.000 0.228 194 P C -0.236 177.081 177.300 0.029 0.000 1.748 194 P CA 0.317 63.437 63.100 0.032 0.000 0.909 194 P CB -0.193 31.518 31.700 0.020 0.000 1.882 195 V N 1.983 121.931 119.914 0.056 0.000 2.421 195 V HA 0.050 4.170 4.120 0.000 0.000 0.271 195 V C 0.984 177.115 176.094 0.061 0.000 1.031 195 V CA 0.469 62.781 62.300 0.020 0.000 1.032 195 V CB -0.138 31.726 31.823 0.069 0.000 1.009 195 V HN 0.224 nan 8.190 nan 0.000 0.477 196 K N 4.377 124.711 120.400 -0.110 0.000 2.267 196 K HA 0.610 4.930 4.320 0.000 0.000 0.246 196 K C -0.788 175.559 176.600 -0.421 0.000 0.954 196 K CA -0.993 55.213 56.287 -0.135 0.000 0.824 196 K CB 2.828 35.300 32.500 -0.047 0.000 1.167 196 K HN 0.510 nan 8.250 nan 0.000 0.431 197 L N 1.379 122.319 121.223 -0.472 0.000 2.255 197 L HA 0.253 4.593 4.340 0.000 0.000 0.289 197 L C -0.016 176.748 176.870 -0.176 0.000 1.046 197 L CA 0.242 54.802 54.840 -0.467 0.000 0.816 197 L CB 1.235 42.991 42.059 -0.504 0.000 1.197 197 L HN 0.610 nan 8.230 nan 0.000 0.427 198 S N 2.454 118.065 115.700 -0.148 0.000 2.869 198 S HA 0.697 5.167 4.470 0.000 0.000 0.237 198 S C -0.285 174.303 174.600 -0.019 0.000 1.077 198 S CA 0.218 58.379 58.200 -0.065 0.000 1.140 198 S CB 1.280 64.430 63.200 -0.083 0.000 1.187 198 S HN 0.823 nan 8.310 nan 0.000 0.571 199 T N -0.716 113.810 114.554 -0.045 0.000 3.012 199 T HA 0.581 4.931 4.350 0.000 0.000 0.330 199 T C -1.413 173.239 174.700 -0.079 0.000 1.321 199 T CA -0.603 61.457 62.100 -0.067 0.000 1.067 199 T CB 0.983 69.796 68.868 -0.091 0.000 1.235 199 T HN 0.493 nan 8.240 nan 0.000 0.479 200 V N 3.178 123.035 119.914 -0.096 0.000 2.630 200 V HA 0.781 4.901 4.120 0.000 0.000 0.305 200 V C -0.696 175.279 176.094 -0.199 0.000 1.046 200 V CA -0.549 61.702 62.300 -0.082 0.000 0.934 200 V CB 1.670 33.497 31.823 0.007 0.000 1.003 200 V HN 1.173 nan 8.190 nan 0.000 0.451 201 Q N 6.194 125.901 119.800 -0.156 0.000 2.320 201 Q HA 0.597 4.937 4.340 0.000 0.000 0.268 201 Q C -1.659 174.271 176.000 -0.117 0.000 1.023 201 Q CA -0.618 55.047 55.803 -0.231 0.000 0.744 201 Q CB 1.481 30.140 28.738 -0.131 0.000 1.246 201 Q HN 0.760 nan 8.270 nan 0.000 0.462 202 F N 1.709 121.644 119.950 -0.025 0.000 2.613 202 F HA 0.894 5.421 4.527 0.000 0.000 0.314 202 F C -2.817 172.972 175.800 -0.017 0.000 1.075 202 F CA -2.603 55.385 58.000 -0.020 0.000 0.945 202 F CB 1.602 40.591 39.000 -0.018 0.000 1.310 202 F HN 0.262 nan 8.300 nan 0.000 0.467 203 P HA 0.517 nan 4.420 nan 0.000 0.287 203 P C -1.448 175.999 177.300 0.244 0.000 1.279 203 P CA -0.600 62.618 63.100 0.197 0.000 0.867 203 P CB 2.612 34.374 31.700 0.104 0.000 1.127 204 V N -2.332 117.682 119.914 0.167 0.000 2.841 204 V HA 0.794 4.914 4.120 0.000 0.000 0.310 204 V C 0.031 176.163 176.094 0.064 0.000 1.090 204 V CA -1.289 61.081 62.300 0.115 0.000 0.930 204 V CB 1.458 33.364 31.823 0.139 0.000 1.014 204 V HN 0.594 nan 8.190 nan 0.000 0.425 205 A N 2.943 125.785 122.820 0.037 0.000 3.091 205 A HA 0.603 4.923 4.320 0.000 0.000 0.264 205 A C 0.819 178.416 177.584 0.022 0.000 1.673 205 A CA 0.306 52.358 52.037 0.025 0.000 1.362 205 A CB -1.408 17.600 19.000 0.014 0.000 1.137 205 A HN 1.299 nan 8.150 nan 0.000 0.617 206 T N -1.744 112.826 114.554 0.027 0.000 2.814 206 T HA 0.513 4.863 4.350 0.000 0.000 0.284 206 T C -0.531 174.179 174.700 0.018 0.000 0.998 206 T CA -0.520 61.594 62.100 0.023 0.000 0.935 206 T CB 1.038 69.922 68.868 0.027 0.000 1.167 206 T HN 0.284 nan 8.240 nan 0.000 0.545 207 D N 1.029 121.438 120.400 0.015 0.000 2.505 207 D HA 0.532 5.172 4.640 0.000 0.000 0.250 207 D C -2.274 174.032 176.300 0.011 0.000 1.164 207 D CA -1.433 52.574 54.000 0.012 0.000 0.870 207 D CB 0.703 41.509 40.800 0.010 0.000 1.160 207 D HN 0.362 nan 8.370 nan 0.000 0.549 208 P HA 0.462 nan 4.420 nan 0.000 0.275 208 P C -0.974 176.334 177.300 0.013 0.000 1.266 208 P CA -0.764 62.342 63.100 0.010 0.000 0.793 208 P CB 0.515 32.220 31.700 0.008 0.000 1.074 209 A N 0.442 123.270 122.820 0.013 0.000 2.425 209 A HA 0.530 4.850 4.320 0.000 0.000 0.249 209 A C 0.504 178.099 177.584 0.018 0.000 1.084 209 A CA 0.308 52.356 52.037 0.018 0.000 0.781 209 A CB -0.508 18.503 19.000 0.017 0.000 1.019 209 A HN 0.672 nan 8.150 nan 0.000 0.490 210 T N -1.075 113.495 114.554 0.026 0.000 2.831 210 T HA 0.738 5.088 4.350 0.000 0.000 0.287 210 T C -0.248 174.469 174.700 0.028 0.000 1.070 210 T CA -0.416 61.696 62.100 0.020 0.000 1.010 210 T CB 1.584 70.463 68.868 0.018 0.000 1.264 210 T HN 0.849 nan 8.240 nan 0.000 0.532 211 S N -0.114 115.588 115.700 0.004 0.000 2.521 211 S HA 0.722 5.192 4.470 0.000 0.000 0.295 211 S C -0.583 173.969 174.600 -0.080 0.000 1.098 211 S CA -0.578 57.613 58.200 -0.015 0.000 0.999 211 S CB 1.396 64.577 63.200 -0.031 0.000 1.034 211 S HN 0.807 nan 8.310 nan 0.000 0.483 212 S N 2.229 117.821 115.700 -0.180 0.000 2.722 212 S HA 0.818 5.288 4.470 0.000 0.000 0.292 212 S C -1.263 173.044 174.600 -0.489 0.000 1.135 212 S CA -0.562 57.428 58.200 -0.350 0.000 1.003 212 S CB 1.164 64.077 63.200 -0.479 0.000 1.067 212 S HN 0.642 nan 8.310 nan 0.000 0.546 213 L N 2.045 123.016 121.223 -0.419 0.000 2.562 213 L HA 0.625 4.965 4.340 0.000 0.000 0.266 213 L C -1.538 175.137 176.870 -0.325 0.000 0.949 213 L CA -0.261 54.365 54.840 -0.358 0.000 0.879 213 L CB 1.537 43.457 42.059 -0.233 0.000 1.278 213 L HN 0.520 nan 8.230 nan 0.000 0.404 214 V N -0.427 119.299 119.914 -0.314 0.000 3.188 214 V HA 0.577 4.697 4.120 0.000 0.000 0.305 214 V C -0.371 175.609 176.094 -0.190 0.000 1.232 214 V CA -1.107 61.044 62.300 -0.249 0.000 1.043 214 V CB 1.689 33.444 31.823 -0.113 0.000 1.068 214 V HN 0.595 nan 8.190 nan 0.000 0.439 215 H N 1.208 120.250 119.070 -0.048 0.000 2.948 215 H HA 0.513 5.069 4.556 0.000 0.000 0.351 215 H C 0.216 175.497 175.328 -0.078 0.000 1.079 215 H CA 1.305 57.317 56.048 -0.060 0.000 1.407 215 H CB 1.235 30.973 29.762 -0.040 0.000 1.373 215 H HN 0.969 nan 8.280 nan 0.000 0.605 216 T N 3.336 117.903 114.554 0.021 0.000 3.295 216 T HA 0.295 4.645 4.350 0.000 0.000 0.331 216 T C -0.762 173.822 174.700 -0.194 0.000 1.142 216 T CA -0.841 61.212 62.100 -0.078 0.000 1.078 216 T CB 0.346 69.180 68.868 -0.057 0.000 1.150 216 T HN 0.359 nan 8.240 nan 0.000 0.465 217 L N 4.856 125.897 121.223 -0.304 0.000 2.367 217 L HA 0.571 4.911 4.340 0.000 0.000 0.275 217 L C 0.502 177.168 176.870 -0.341 0.000 1.129 217 L CA -0.817 53.743 54.840 -0.467 0.000 0.839 217 L CB 1.084 42.770 42.059 -0.622 0.000 1.133 217 L HN 0.589 nan 8.230 nan 0.000 0.453 218 V N -0.281 119.451 119.914 -0.303 0.000 2.435 218 V HA 0.871 4.991 4.120 0.000 0.000 0.290 218 V C 0.683 176.666 176.094 -0.185 0.000 1.030 218 V CA 0.096 62.272 62.300 -0.206 0.000 0.881 218 V CB 1.083 32.820 31.823 -0.144 0.000 0.983 218 V HN 0.996 nan 8.190 nan 0.000 0.445 219 G N 2.938 111.648 108.800 -0.151 0.000 2.134 219 G HA2 -0.191 3.769 3.960 0.000 0.000 0.209 219 G HA3 -0.191 3.769 3.960 0.000 0.000 0.209 219 G C 0.149 174.988 174.900 -0.102 0.000 0.993 219 G CA 0.168 45.208 45.100 -0.101 0.000 0.669 219 G HN 0.902 nan 8.290 nan 0.000 0.519 220 L N 0.509 121.615 121.223 -0.195 0.000 2.376 220 L HA 0.118 4.459 4.340 0.000 0.000 0.219 220 L C 2.229 179.074 176.870 -0.043 0.000 1.133 220 L CA 1.282 55.996 54.840 -0.211 0.000 0.816 220 L CB -0.146 41.526 42.059 -0.644 0.000 0.933 220 L HN 0.190 nan 8.230 nan 0.000 0.449 221 D N 0.117 120.482 120.400 -0.058 0.000 2.357 221 D HA -0.154 4.486 4.640 0.000 0.000 0.216 221 D C 1.940 178.279 176.300 0.066 0.000 0.973 221 D CA 1.302 55.311 54.000 0.015 0.000 0.912 221 D CB 0.135 40.925 40.800 -0.016 0.000 0.900 221 D HN 0.493 nan 8.370 nan 0.000 0.501 222 G N 0.212 109.068 108.800 0.093 0.000 2.603 222 G HA2 -0.060 3.900 3.960 0.000 0.000 0.214 222 G HA3 -0.060 3.900 3.960 0.000 0.000 0.214 222 G C 1.748 176.843 174.900 0.326 0.000 1.140 222 G CA -0.067 45.130 45.100 0.161 0.000 0.800 222 G HN 0.204 nan 8.290 nan 0.000 0.533 223 V N 1.128 121.232 119.914 0.317 0.000 2.970 223 V HA 0.014 4.134 4.120 0.000 0.000 0.260 223 V C 2.333 178.670 176.094 0.406 0.000 1.100 223 V CA 0.746 63.307 62.300 0.436 0.000 1.122 223 V CB -0.331 31.758 31.823 0.444 0.000 0.721 223 V HN 0.337 nan 8.190 nan 0.000 0.483 224 L N 0.273 121.610 121.223 0.190 0.000 2.675 224 L HA 0.394 4.734 4.340 0.000 0.000 0.239 224 L C 0.647 177.126 176.870 -0.651 0.000 1.151 224 L CA 0.442 55.246 54.840 -0.059 0.000 0.905 224 L CB -0.534 41.560 42.059 0.058 0.000 1.057 224 L HN 0.419 nan 8.230 nan 0.000 0.435 225 A N -1.350 121.046 122.820 -0.707 0.000 2.567 225 A HA 0.504 4.824 4.320 0.000 0.000 0.291 225 A C -1.119 175.926 177.584 -0.900 0.000 1.048 225 A CA -0.541 50.842 52.037 -1.090 0.000 0.661 225 A CB 0.947 19.631 19.000 -0.526 0.000 1.288 225 A HN -0.257 nan 8.150 nan 0.000 0.424 226 V N 1.989 121.352 119.914 -0.918 0.000 2.427 226 V HA 0.456 4.576 4.120 0.000 0.000 0.268 226 V C 1.379 176.859 176.094 -1.024 0.000 1.046 226 V CA 0.633 62.048 62.300 -1.475 0.000 0.970 226 V CB 0.666 31.961 31.823 -0.880 0.000 1.001 226 V HN 1.331 nan 8.190 nan 0.000 0.476 227 G N 6.417 114.417 108.800 -1.333 0.000 2.484 227 G HA2 0.179 4.139 3.960 0.000 0.000 0.235 227 G HA3 0.179 4.139 3.960 0.000 0.000 0.235 227 G C -1.592 173.130 174.900 -0.297 0.000 1.282 227 G CA -0.635 44.153 45.100 -0.521 0.000 0.857 227 G HN 0.626 nan 8.290 nan 0.000 0.571 228 P HA -0.008 nan 4.420 nan 0.000 0.219 228 P C 0.256 177.533 177.300 -0.038 0.000 1.150 228 P CA 0.831 63.876 63.100 -0.092 0.000 0.814 228 P CB 0.350 32.011 31.700 -0.066 0.000 0.787 229 D N 0.712 121.110 120.400 -0.004 0.000 2.441 229 D HA 0.156 4.796 4.640 0.000 0.000 0.221 229 D C 0.070 176.422 176.300 0.087 0.000 1.156 229 D CA 0.157 54.178 54.000 0.035 0.000 0.896 229 D CB -0.278 40.544 40.800 0.036 0.000 1.028 229 D HN 0.303 nan 8.370 nan 0.000 0.509 230 N N 0.137 118.893 118.700 0.092 0.000 2.647 230 N HA 0.523 5.263 4.740 0.000 0.000 0.266 230 N C -1.665 173.973 175.510 0.213 0.000 1.373 230 N CA -0.929 52.225 53.050 0.174 0.000 0.807 230 N CB 1.304 39.850 38.487 0.097 0.000 1.513 230 N HN 0.042 nan 8.380 nan 0.000 0.505 231 F N 0.052 120.047 119.950 0.076 0.000 2.495 231 F HA 0.797 5.324 4.527 0.000 0.000 0.327 231 F C -0.961 174.869 175.800 0.050 0.000 1.103 231 F CA -0.578 57.444 58.000 0.038 0.000 0.949 231 F CB 2.065 41.073 39.000 0.014 0.000 1.142 231 F HN 0.564 nan 8.300 nan 0.000 0.457 232 S N 4.564 119.798 115.700 -0.777 0.000 2.575 232 S HA 0.665 5.135 4.470 0.000 0.000 0.278 232 S C -1.513 172.630 174.600 -0.761 0.000 1.139 232 S CA -0.418 57.378 58.200 -0.673 0.000 0.954 232 S CB 1.194 64.241 63.200 -0.255 0.000 1.054 232 S HN 0.759 nan 8.310 nan 0.000 0.483 233 E N 0.717 120.544 120.200 -0.621 0.000 2.409 233 E HA 0.201 4.551 4.350 0.000 0.000 0.280 233 E C -1.093 175.425 176.600 -0.136 0.000 1.079 233 E CA -0.529 55.667 56.400 -0.340 0.000 0.840 233 E CB 1.862 31.366 29.700 -0.326 0.000 1.309 233 E HN 0.529 nan 8.360 nan 0.000 0.447 234 S N 1.137 116.815 115.700 -0.035 0.000 2.702 234 S HA -0.096 4.374 4.470 0.000 0.000 0.314 234 S C 1.252 175.873 174.600 0.035 0.000 1.244 234 S CA 0.271 58.509 58.200 0.064 0.000 1.058 234 S CB -0.256 62.999 63.200 0.091 0.000 0.783 234 S HN 0.515 nan 8.310 nan 0.000 0.503 235 F N 6.175 126.103 119.950 -0.038 0.000 2.091 235 F HA -0.187 4.340 4.527 0.000 0.000 0.299 235 F C 1.719 177.405 175.800 -0.190 0.000 1.103 235 F CA 2.087 60.030 58.000 -0.095 0.000 1.228 235 F CB -0.486 38.489 39.000 -0.042 0.000 0.984 235 F HN 0.692 nan 8.300 nan 0.000 0.477 236 I N 1.155 121.511 120.570 -0.357 0.000 2.300 236 I HA -0.328 3.842 4.170 0.000 0.000 0.252 236 I C 2.185 178.022 176.117 -0.467 0.000 1.119 236 I CA 1.712 62.584 61.300 -0.713 0.000 1.384 236 I CB -0.633 36.566 38.000 -1.335 0.000 1.062 236 I HN 0.169 nan 8.210 nan 0.000 0.426 237 K N 0.565 120.789 120.400 -0.293 0.000 2.362 237 K HA 0.131 4.451 4.320 0.000 0.000 0.200 237 K C 1.049 177.554 176.600 -0.159 0.000 1.046 237 K CA 0.589 56.782 56.287 -0.157 0.000 0.952 237 K CB -0.354 32.120 32.500 -0.044 0.000 0.753 237 K HN 0.614 nan 8.250 nan 0.000 0.466 238 G N 0.078 108.714 108.800 -0.272 0.000 2.660 238 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 238 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 238 G C -1.076 173.756 174.900 -0.113 0.000 1.345 238 G CA -0.479 44.459 45.100 -0.270 0.000 0.877 238 G HN 0.315 nan 8.290 nan 0.000 0.549 239 V N -0.789 119.028 119.914 -0.161 0.000 3.088 239 V HA 0.642 4.762 4.120 0.000 0.000 0.272 239 V C -2.012 174.025 176.094 -0.095 0.000 1.611 239 V CA 0.145 62.402 62.300 -0.072 0.000 0.990 239 V CB 1.797 33.671 31.823 0.085 0.000 1.234 239 V HN 2.420 nan 8.190 nan 0.000 0.453 240 F N 5.280 125.062 119.950 -0.280 0.000 2.605 240 F HA 0.877 5.404 4.527 0.000 0.000 0.320 240 F C -0.844 174.836 175.800 -0.199 0.000 1.159 240 F CA 0.345 58.223 58.000 -0.202 0.000 0.999 240 F CB 1.809 40.733 39.000 -0.128 0.000 1.258 240 F HN 0.771 nan 8.300 nan 0.000 0.464 241 S N 5.059 120.362 115.700 -0.662 0.000 2.618 241 S HA 0.836 5.306 4.470 0.000 0.000 0.277 241 S C -1.882 172.351 174.600 -0.611 0.000 1.138 241 S CA -0.502 57.284 58.200 -0.691 0.000 0.844 241 S CB 1.832 64.819 63.200 -0.354 0.000 1.127 241 S HN 0.927 nan 8.310 nan 0.000 0.474 242 Q N 1.040 120.569 119.800 -0.451 0.000 2.501 242 Q HA 0.733 5.073 4.340 0.000 0.000 0.288 242 Q C -1.215 174.691 176.000 -0.156 0.000 1.051 242 Q CA -0.796 54.851 55.803 -0.259 0.000 0.788 242 Q CB 1.425 30.068 28.738 -0.158 0.000 1.469 242 Q HN 0.534 nan 8.270 nan 0.000 0.416 243 S N -0.730 114.909 115.700 -0.102 0.000 2.632 243 S HA 0.961 5.431 4.470 0.000 0.000 0.289 243 S C -1.583 173.008 174.600 -0.016 0.000 1.115 243 S CA 0.192 58.350 58.200 -0.070 0.000 0.889 243 S CB 1.710 64.852 63.200 -0.096 0.000 1.116 243 S HN 1.041 nan 8.310 nan 0.000 0.486 244 A N 0.845 123.665 122.820 0.001 0.000 2.569 244 A HA 0.673 4.993 4.320 0.000 0.000 0.290 244 A C -0.248 177.382 177.584 0.076 0.000 1.136 244 A CA -0.600 51.486 52.037 0.082 0.000 0.710 244 A CB 0.515 19.512 19.000 -0.004 0.000 1.303 244 A HN 1.142 nan 8.150 nan 0.000 0.413 245 C N 1.252 120.648 119.300 0.160 0.000 2.334 245 C HA 0.026 4.486 4.460 0.000 0.000 0.395 245 C C 1.529 176.482 174.990 -0.061 0.000 1.507 245 C CA 1.117 60.095 59.018 -0.067 0.000 1.494 245 C CB -1.504 25.992 27.740 -0.407 0.000 2.509 245 C HN 0.839 nan 8.230 nan 0.000 0.599 246 N N 1.970 120.620 118.700 -0.084 0.000 2.251 246 N HA 0.207 4.947 4.740 0.000 0.000 0.217 246 N C -0.252 175.221 175.510 -0.061 0.000 1.124 246 N CA -0.387 52.633 53.050 -0.049 0.000 0.843 246 N CB 0.524 38.995 38.487 -0.027 0.000 1.024 246 N HN 0.689 nan 8.380 nan 0.000 0.501 247 E N 0.311 120.443 120.200 -0.113 0.000 2.410 247 E HA 0.395 4.745 4.350 0.000 0.000 0.269 247 E C -1.996 174.536 176.600 -0.114 0.000 0.937 247 E CA -2.301 54.035 56.400 -0.106 0.000 0.793 247 E CB 2.135 31.756 29.700 -0.133 0.000 1.314 247 E HN -0.196 nan 8.360 nan 0.000 0.447 248 P HA 0.068 nan 4.420 nan 0.000 0.218 248 P C -1.036 176.244 177.300 -0.032 0.000 1.152 248 P CA 0.864 63.949 63.100 -0.025 0.000 0.826 248 P CB 0.213 31.911 31.700 -0.004 0.000 0.790 249 D N -1.738 118.623 120.400 -0.066 0.000 2.299 249 D HA 0.257 4.897 4.640 0.000 0.000 0.243 249 D C -0.890 175.336 176.300 -0.124 0.000 0.982 249 D CA -0.810 53.181 54.000 -0.014 0.000 0.924 249 D CB 0.221 41.023 40.800 0.002 0.000 1.238 249 D HN -0.158 nan 8.370 nan 0.000 0.484 250 F N 0.604 120.463 119.950 -0.151 0.000 2.573 250 F HA 0.182 4.709 4.527 0.000 0.000 0.349 250 F C 1.082 176.682 175.800 -0.335 0.000 1.213 250 F CA -0.426 57.447 58.000 -0.211 0.000 1.300 250 F CB -0.252 38.605 39.000 -0.238 0.000 1.661 250 F HN 0.125 nan 8.300 nan 0.000 0.616 251 E N 0.686 120.786 120.200 -0.167 0.000 2.404 251 E HA 0.066 4.416 4.350 0.000 0.000 0.261 251 E C -0.530 175.894 176.600 -0.294 0.000 1.074 251 E CA -0.015 56.262 56.400 -0.206 0.000 0.917 251 E CB 0.803 30.437 29.700 -0.110 0.000 0.965 251 E HN 0.111 nan 8.360 nan 0.000 0.433 252 F N 1.840 121.680 119.950 -0.183 0.000 2.384 252 F HA 0.187 4.714 4.527 0.000 0.000 0.338 252 F C 0.905 176.565 175.800 -0.235 0.000 1.103 252 F CA -0.303 57.553 58.000 -0.241 0.000 1.157 252 F CB 0.764 39.609 39.000 -0.258 0.000 1.167 252 F HN 0.175 nan 8.300 nan 0.000 0.529 253 N N 2.394 121.008 118.700 -0.142 0.000 2.361 253 N HA 0.188 4.928 4.740 0.000 0.000 0.302 253 N C -1.141 174.356 175.510 -0.021 0.000 1.074 253 N CA -0.655 52.278 53.050 -0.195 0.000 0.850 253 N CB 1.525 39.750 38.487 -0.436 0.000 1.228 253 N HN 0.469 nan 8.380 nan 0.000 0.491 254 D N 0.945 121.422 120.400 0.129 0.000 2.357 254 D HA 0.168 4.808 4.640 0.000 0.000 0.242 254 D C 0.687 177.218 176.300 0.384 0.000 1.153 254 D CA 0.021 54.147 54.000 0.211 0.000 0.918 254 D CB 1.378 42.269 40.800 0.153 0.000 1.181 254 D HN 0.256 nan 8.370 nan 0.000 0.435 255 I N 1.116 121.887 120.570 0.336 0.000 2.581 255 I HA 0.117 4.287 4.170 0.000 0.000 0.288 255 I C 0.356 176.613 176.117 0.234 0.000 1.047 255 I CA -0.306 61.191 61.300 0.328 0.000 1.374 255 I CB 0.613 38.766 38.000 0.255 0.000 1.423 255 I HN 0.134 nan 8.210 nan 0.000 0.549 256 L N 5.811 127.157 121.223 0.205 0.000 2.287 256 L HA 0.305 4.645 4.340 0.000 0.000 0.287 256 L C 0.162 177.115 176.870 0.138 0.000 1.022 256 L CA -0.727 54.208 54.840 0.159 0.000 0.814 256 L CB 1.125 43.258 42.059 0.122 0.000 1.217 256 L HN 0.432 nan 8.230 nan 0.000 0.420 257 E N 2.393 122.674 120.200 0.134 0.000 2.229 257 E HA 0.304 4.654 4.350 0.000 0.000 0.283 257 E C 0.908 177.583 176.600 0.124 0.000 1.030 257 E CA 0.331 56.803 56.400 0.120 0.000 0.836 257 E CB 1.660 31.421 29.700 0.102 0.000 1.068 257 E HN 0.822 nan 8.360 nan 0.000 0.401 258 G N 3.051 111.922 108.800 0.119 0.000 2.159 258 G HA2 -0.284 3.676 3.960 0.000 0.000 0.256 258 G HA3 -0.284 3.676 3.960 0.000 0.000 0.256 258 G C 0.179 175.155 174.900 0.127 0.000 0.977 258 G CA -0.191 44.979 45.100 0.117 0.000 0.652 258 G HN 0.427 nan 8.290 nan 0.000 0.531 259 I N 1.040 121.686 120.570 0.127 0.000 2.396 259 I HA 0.344 4.514 4.170 0.000 0.000 0.289 259 I C 1.249 177.450 176.117 0.140 0.000 1.056 259 I CA 0.252 61.626 61.300 0.123 0.000 1.365 259 I CB 1.571 39.614 38.000 0.072 0.000 1.407 259 I HN 0.080 nan 8.210 nan 0.000 0.509 260 Q N 3.214 123.096 119.800 0.137 0.000 2.342 260 Q HA 0.233 4.573 4.340 0.000 0.000 0.261 260 Q C 0.004 176.100 176.000 0.159 0.000 0.841 260 Q CA 0.488 56.377 55.803 0.144 0.000 0.969 260 Q CB 1.070 29.877 28.738 0.115 0.000 1.136 260 Q HN 0.778 nan 8.270 nan 0.000 0.528 261 T N -1.465 113.172 114.554 0.137 0.000 2.956 261 T HA 0.595 4.945 4.350 0.000 0.000 0.312 261 T C -1.116 173.644 174.700 0.099 0.000 1.151 261 T CA -0.737 61.443 62.100 0.133 0.000 1.024 261 T CB 1.497 70.436 68.868 0.119 0.000 1.140 261 T HN -0.149 nan 8.240 nan 0.000 0.473 262 L N 3.858 125.125 121.223 0.073 0.000 2.372 262 L HA 0.588 4.928 4.340 0.000 0.000 0.273 262 L C -2.324 174.560 176.870 0.025 0.000 0.989 262 L CA -2.448 52.407 54.840 0.024 0.000 0.841 262 L CB 1.597 43.620 42.059 -0.060 0.000 1.225 262 L HN 0.550 nan 8.230 nan 0.000 0.414 263 P HA 0.233 nan 4.420 nan 0.000 0.272 263 P C -2.652 174.694 177.300 0.076 0.000 1.223 263 P CA -1.262 61.870 63.100 0.053 0.000 0.784 263 P CB 0.250 31.982 31.700 0.053 0.000 0.923 264 P HA 0.017 nan 4.420 nan 0.000 0.272 264 P C -0.252 177.100 177.300 0.086 0.000 1.254 264 P CA -0.056 63.102 63.100 0.097 0.000 0.795 264 P CB 0.321 32.086 31.700 0.107 0.000 1.022 265 A N 0.899 123.767 122.820 0.080 0.000 2.462 265 A HA 0.118 4.438 4.320 0.000 0.000 0.243 265 A C 0.809 178.433 177.584 0.067 0.000 1.076 265 A CA 0.310 52.387 52.037 0.067 0.000 0.773 265 A CB -1.401 17.636 19.000 0.062 0.000 1.010 265 A HN 0.772 nan 8.150 nan 0.000 0.493 266 N N -1.194 117.539 118.700 0.055 0.000 2.948 266 N HA -0.148 4.592 4.740 0.000 0.000 0.239 266 N C -0.689 174.855 175.510 0.057 0.000 0.954 266 N CA 0.554 53.634 53.050 0.050 0.000 0.941 266 N CB -1.188 37.334 38.487 0.058 0.000 1.101 266 N HN 0.423 nan 8.380 nan 0.000 0.579 267 V N 1.438 121.390 119.914 0.064 0.000 2.540 267 V HA 0.431 4.551 4.120 0.000 0.000 0.302 267 V C 0.368 176.468 176.094 0.010 0.000 1.035 267 V CA -0.685 61.654 62.300 0.064 0.000 0.873 267 V CB 1.845 33.762 31.823 0.157 0.000 0.992 267 V HN 0.263 nan 8.190 nan 0.000 0.428 268 S N 4.062 119.724 115.700 -0.064 0.000 2.545 268 S HA 0.353 4.823 4.470 0.000 0.000 0.275 268 S C 0.961 175.541 174.600 -0.034 0.000 1.299 268 S CA -0.519 57.648 58.200 -0.055 0.000 1.048 268 S CB 1.302 64.445 63.200 -0.095 0.000 0.938 268 S HN 0.704 nan 8.310 nan 0.000 0.496 269 L N 3.829 125.048 121.223 -0.006 0.000 2.051 269 L HA -0.047 4.293 4.340 0.000 0.000 0.214 269 L C 2.403 179.265 176.870 -0.012 0.000 1.076 269 L CA 2.464 57.307 54.840 0.005 0.000 0.758 269 L CB -1.190 40.883 42.059 0.022 0.000 0.890 269 L HN 0.974 nan 8.230 nan 0.000 0.433 270 G N -1.573 107.210 108.800 -0.028 0.000 2.475 270 G HA2 -0.331 3.629 3.960 0.000 0.000 0.220 270 G HA3 -0.331 3.629 3.960 0.000 0.000 0.220 270 G C 1.509 176.379 174.900 -0.050 0.000 1.125 270 G CA 1.024 46.102 45.100 -0.038 0.000 0.755 270 G HN 0.608 nan 8.290 nan 0.000 0.565 271 S N -0.298 115.350 115.700 -0.086 0.000 2.558 271 S HA 0.020 4.490 4.470 0.000 0.000 0.217 271 S C 1.927 176.581 174.600 0.090 0.000 0.975 271 S CA 1.249 59.395 58.200 -0.089 0.000 0.912 271 S CB -0.012 62.914 63.200 -0.457 0.000 0.776 271 S HN 0.473 nan 8.310 nan 0.000 0.526 272 T N -2.220 112.373 114.554 0.065 0.000 3.086 272 T HA 0.415 4.765 4.350 0.000 0.000 0.250 272 T C 1.476 176.183 174.700 0.012 0.000 1.074 272 T CA 0.502 62.649 62.100 0.078 0.000 0.988 272 T CB -0.508 68.390 68.868 0.050 0.000 0.988 272 T HN 1.007 nan 8.240 nan 0.000 0.530 273 G N 1.624 110.423 108.800 -0.002 0.000 2.341 273 G HA2 -0.239 3.721 3.960 0.000 0.000 0.292 273 G HA3 -0.239 3.721 3.960 0.000 0.000 0.292 273 G C -0.281 174.579 174.900 -0.067 0.000 1.021 273 G CA 0.326 45.410 45.100 -0.026 0.000 0.905 273 G HN 0.698 nan 8.290 nan 0.000 0.508 274 Q N -0.840 118.910 119.800 -0.083 0.000 2.241 274 Q HA 0.518 4.859 4.340 0.000 0.000 0.262 274 Q C -1.561 174.363 176.000 -0.126 0.000 1.014 274 Q CA -1.692 54.014 55.803 -0.163 0.000 0.885 274 Q CB 2.305 30.933 28.738 -0.184 0.000 1.311 274 Q HN 0.244 nan 8.270 nan 0.000 0.461 275 P HA 0.150 nan 4.420 nan 0.000 0.282 275 P C -0.770 176.636 177.300 0.178 0.000 1.327 275 P CA 0.382 63.477 63.100 -0.010 0.000 0.949 275 P CB 0.572 32.289 31.700 0.028 0.000 1.445 276 F N -2.301 117.681 119.950 0.054 0.000 2.877 276 F HA 0.668 5.195 4.527 0.000 0.000 0.319 276 F C -1.180 174.674 175.800 0.090 0.000 1.174 276 F CA -1.071 56.982 58.000 0.088 0.000 0.903 276 F CB 0.129 39.223 39.000 0.157 0.000 1.357 276 F HN -0.380 nan 8.300 nan 0.000 0.472 277 T N 0.837 115.687 114.554 0.495 0.000 2.918 277 T HA 0.726 5.076 4.350 0.000 0.000 0.286 277 T C -0.660 174.271 174.700 0.386 0.000 1.026 277 T CA -0.815 61.467 62.100 0.304 0.000 1.031 277 T CB 1.720 70.708 68.868 0.201 0.000 1.046 277 T HN 0.582 nan 8.240 nan 0.000 0.479 278 M N 2.651 122.389 119.600 0.230 0.000 2.190 278 M HA 0.431 4.911 4.480 0.000 0.000 0.312 278 M C -1.232 175.236 176.300 0.281 0.000 0.990 278 M CA -0.677 54.764 55.300 0.236 0.000 0.927 278 M CB 1.463 34.009 32.600 -0.089 0.000 1.571 278 M HN 0.720 nan 8.290 nan 0.000 0.427 279 D N 1.451 122.100 120.400 0.415 0.000 2.469 279 D HA 0.335 4.975 4.640 0.000 0.000 0.251 279 D C 0.714 177.213 176.300 0.332 0.000 1.173 279 D CA -0.091 54.092 54.000 0.305 0.000 0.882 279 D CB 1.301 42.220 40.800 0.199 0.000 1.129 279 D HN 0.589 nan 8.370 nan 0.000 0.549 280 S N 1.777 117.661 115.700 0.306 0.000 2.453 280 S HA 0.234 4.704 4.470 0.000 0.000 0.231 280 S C 1.605 176.199 174.600 -0.010 0.000 1.005 280 S CA 0.548 58.811 58.200 0.105 0.000 0.949 280 S CB -0.224 63.058 63.200 0.136 0.000 0.774 280 S HN 0.801 nan 8.310 nan 0.000 0.510 281 G N 2.300 111.130 108.800 0.051 0.000 2.720 281 G HA2 -0.216 3.744 3.960 0.000 0.000 0.293 281 G HA3 -0.216 3.744 3.960 0.000 0.000 0.293 281 G C 0.354 175.259 174.900 0.009 0.000 1.256 281 G CA 0.179 45.292 45.100 0.021 0.000 0.974 281 G HN 1.592 nan 8.290 nan 0.000 0.551 282 A N 1.279 124.086 122.820 -0.023 0.000 2.507 282 A HA 0.444 4.764 4.320 0.000 0.000 0.281 282 A C 1.371 178.960 177.584 0.008 0.000 1.154 282 A CA 1.749 53.778 52.037 -0.012 0.000 0.828 282 A CB -0.239 18.741 19.000 -0.034 0.000 1.069 282 A HN 1.187 nan 8.150 nan 0.000 0.522 283 E N 2.814 123.037 120.200 0.039 0.000 2.208 283 E HA -0.262 4.088 4.350 0.000 0.000 0.202 283 E C 1.313 177.967 176.600 0.091 0.000 1.014 283 E CA 1.779 58.220 56.400 0.069 0.000 0.819 283 E CB -0.043 29.697 29.700 0.067 0.000 0.735 283 E HN 0.776 nan 8.360 nan 0.000 0.469 284 A N -0.208 122.653 122.820 0.068 0.000 2.465 284 A HA 0.139 4.459 4.320 0.000 0.000 0.255 284 A C 1.350 178.983 177.584 0.082 0.000 1.274 284 A CA 0.440 52.532 52.037 0.091 0.000 0.920 284 A CB 0.209 19.250 19.000 0.068 0.000 1.033 284 A HN 0.368 nan 8.150 nan 0.000 0.516 285 T N -5.426 109.137 114.554 0.014 0.000 2.986 285 T HA 0.462 4.812 4.350 0.000 0.000 0.264 285 T C 0.363 174.865 174.700 -0.331 0.000 0.964 285 T CA 0.588 62.648 62.100 -0.067 0.000 0.895 285 T CB 0.178 68.994 68.868 -0.087 0.000 1.163 285 T HN 0.325 nan 8.240 nan 0.000 0.517 286 S N -1.362 114.122 115.700 -0.359 0.000 2.655 286 S HA 0.713 5.183 4.470 0.000 0.000 0.266 286 S C -1.516 172.934 174.600 -0.251 0.000 1.149 286 S CA 0.079 57.781 58.200 -0.831 0.000 0.818 286 S CB 1.159 63.939 63.200 -0.699 0.000 1.130 286 S HN 1.335 nan 8.310 nan 0.000 0.476 287 G N 0.100 108.803 108.800 -0.161 0.000 2.358 287 G HA2 0.380 4.340 3.960 0.000 0.000 0.301 287 G HA3 0.380 4.340 3.960 0.000 0.000 0.301 287 G C -1.850 173.201 174.900 0.252 0.000 1.539 287 G CA -0.268 44.932 45.100 0.167 0.000 0.893 287 G HN 0.993 nan 8.290 nan 0.000 0.636 288 V N 2.084 122.161 119.914 0.271 0.000 2.370 288 V HA 0.257 4.377 4.120 0.000 0.000 0.257 288 V C 1.622 177.808 176.094 0.155 0.000 1.064 288 V CA 0.447 62.908 62.300 0.267 0.000 0.975 288 V CB 0.877 32.849 31.823 0.248 0.000 1.067 288 V HN 1.294 nan 8.190 nan 0.000 0.485 289 V N 2.061 122.014 119.914 0.064 0.000 3.649 289 V HA 0.697 4.817 4.120 0.000 0.000 0.275 289 V C 0.791 176.910 176.094 0.043 0.000 1.281 289 V CA 0.683 62.977 62.300 -0.009 0.000 1.143 289 V CB -0.300 31.359 31.823 -0.273 0.000 0.892 289 V HN 0.957 nan 8.190 nan 0.000 0.441 290 G N -1.645 107.212 108.800 0.096 0.000 2.376 290 G HA2 0.291 4.251 3.960 0.000 0.000 0.302 290 G HA3 0.291 4.251 3.960 0.000 0.000 0.302 290 G C -2.188 172.929 174.900 0.362 0.000 1.586 290 G CA -0.489 44.772 45.100 0.268 0.000 0.907 290 G HN 0.268 nan 8.290 nan 0.000 0.655 291 W N 2.912 124.380 121.300 0.281 0.000 2.362 291 W HA 0.614 5.274 4.660 0.000 0.000 0.316 291 W C 0.387 177.096 176.519 0.316 0.000 1.024 291 W CA -0.230 57.239 57.345 0.207 0.000 1.270 291 W CB 1.468 30.953 29.460 0.042 0.000 1.273 291 W HN 0.924 nan 8.180 nan 0.000 0.424 292 G N 3.495 112.417 108.800 0.203 0.000 2.563 292 G HA2 0.067 4.027 3.960 0.000 0.000 0.283 292 G HA3 0.067 4.027 3.960 0.000 0.000 0.283 292 G C -0.223 174.692 174.900 0.026 0.000 1.309 292 G CA -0.647 44.618 45.100 0.275 0.000 1.022 292 G HN 0.528 nan 8.290 nan 0.000 0.501 293 N N 1.134 119.838 118.700 0.006 0.000 3.091 293 N HA 0.298 5.038 4.740 0.000 0.000 0.255 293 N C -0.549 174.906 175.510 -0.092 0.000 1.204 293 N CA 0.026 53.058 53.050 -0.030 0.000 0.990 293 N CB 0.901 39.361 38.487 -0.045 0.000 1.260 293 N HN 0.220 nan 8.380 nan 0.000 0.502 294 M N 0.128 119.646 119.600 -0.137 0.000 2.484 294 M HA 0.290 4.770 4.480 0.000 0.000 0.289 294 M C -0.809 175.436 176.300 -0.091 0.000 1.206 294 M CA -0.677 54.540 55.300 -0.139 0.000 0.892 294 M CB 2.145 34.594 32.600 -0.252 0.000 1.712 294 M HN 0.011 nan 8.290 nan 0.000 0.462 295 D N 2.087 122.453 120.400 -0.056 0.000 2.414 295 D HA 0.185 4.825 4.640 0.000 0.000 0.242 295 D C -0.097 176.169 176.300 -0.057 0.000 1.129 295 D CA 0.668 54.653 54.000 -0.025 0.000 0.885 295 D CB 0.880 41.670 40.800 -0.016 0.000 1.198 295 D HN 0.419 nan 8.370 nan 0.000 0.437 296 T N 2.524 117.064 114.554 -0.023 0.000 2.794 296 T HA 0.292 4.642 4.350 0.000 0.000 0.296 296 T C 0.867 175.513 174.700 -0.091 0.000 0.949 296 T CA -0.417 61.650 62.100 -0.056 0.000 1.101 296 T CB 0.410 69.288 68.868 0.017 0.000 0.905 296 T HN 0.136 nan 8.240 nan 0.000 0.516 297 I N 2.949 123.447 120.570 -0.119 0.000 2.474 297 I HA 0.296 4.466 4.170 0.000 0.000 0.287 297 I C -0.059 175.929 176.117 -0.214 0.000 1.048 297 I CA -0.656 60.552 61.300 -0.153 0.000 1.383 297 I CB 1.043 38.957 38.000 -0.144 0.000 1.412 297 I HN 0.230 nan 8.210 nan 0.000 0.531 298 V N 7.628 127.323 119.914 -0.366 0.000 2.448 298 V HA 0.466 4.586 4.120 0.000 0.000 0.295 298 V C -0.130 175.620 176.094 -0.574 0.000 1.025 298 V CA -0.397 61.556 62.300 -0.578 0.000 0.859 298 V CB 1.853 32.991 31.823 -1.141 0.000 0.988 298 V HN 0.444 nan 8.190 nan 0.000 0.431 299 I N 5.868 126.203 120.570 -0.391 0.000 2.447 299 I HA 0.586 4.756 4.170 0.000 0.000 0.287 299 I C -0.143 175.768 176.117 -0.344 0.000 1.023 299 I CA -0.707 60.428 61.300 -0.276 0.000 1.083 299 I CB 1.848 39.768 38.000 -0.135 0.000 1.245 299 I HN 0.642 nan 8.210 nan 0.000 0.434 300 R N 6.346 126.647 120.500 -0.332 0.000 2.320 300 R HA 0.609 4.949 4.340 0.000 0.000 0.319 300 R C -1.781 174.381 176.300 -0.229 0.000 0.969 300 R CA -0.529 55.296 56.100 -0.459 0.000 0.857 300 R CB 1.368 31.290 30.300 -0.630 0.000 1.160 300 R HN 0.416 nan 8.270 nan 0.000 0.491 301 V N 3.308 123.072 119.914 -0.251 0.000 2.389 301 V HA 0.204 4.324 4.120 0.000 0.000 0.264 301 V C 0.252 176.193 176.094 -0.254 0.000 1.049 301 V CA -0.478 61.626 62.300 -0.327 0.000 0.932 301 V CB 1.049 32.369 31.823 -0.837 0.000 1.011 301 V HN 0.820 nan 8.190 nan 0.000 0.475 302 S N 4.666 120.263 115.700 -0.171 0.000 2.404 302 S HA 0.682 5.152 4.470 0.000 0.000 0.309 302 S C 0.120 174.631 174.600 -0.147 0.000 1.076 302 S CA -0.325 57.807 58.200 -0.112 0.000 1.095 302 S CB 0.391 63.555 63.200 -0.061 0.000 0.972 302 S HN 1.044 nan 8.310 nan 0.000 0.484 303 A N 7.616 130.355 122.820 -0.136 0.000 2.260 303 A HA 0.782 5.102 4.320 0.000 0.000 0.314 303 A C -2.438 175.100 177.584 -0.077 0.000 1.257 303 A CA -1.614 50.340 52.037 -0.139 0.000 0.871 303 A CB 0.697 19.634 19.000 -0.104 0.000 1.166 303 A HN 0.676 nan 8.150 nan 0.000 0.522 304 P HA 0.343 nan 4.420 nan 0.000 0.301 304 P C -0.367 176.904 177.300 -0.048 0.000 1.309 304 P CA -0.556 62.512 63.100 -0.054 0.000 0.782 304 P CB 0.617 32.284 31.700 -0.054 0.000 1.282 305 E N -0.457 119.719 120.200 -0.040 0.000 2.502 305 E HA 0.269 4.619 4.350 0.000 0.000 0.261 305 E C 1.138 177.715 176.600 -0.040 0.000 0.974 305 E CA 1.672 58.051 56.400 -0.034 0.000 0.936 305 E CB -0.985 28.697 29.700 -0.030 0.000 0.926 305 E HN 0.740 nan 8.360 nan 0.000 0.459 306 G N 2.369 111.150 108.800 -0.033 0.000 2.225 306 G HA2 -0.178 3.782 3.960 0.000 0.000 0.267 306 G HA3 -0.178 3.782 3.960 0.000 0.000 0.267 306 G C 0.184 175.058 174.900 -0.043 0.000 1.024 306 G CA 0.359 45.439 45.100 -0.034 0.000 0.784 306 G HN 0.729 nan 8.290 nan 0.000 0.507 307 A N -1.123 121.669 122.820 -0.047 0.000 2.311 307 A HA 0.863 5.183 4.320 0.000 0.000 0.334 307 A C 0.136 177.702 177.584 -0.031 0.000 1.139 307 A CA -0.119 51.883 52.037 -0.058 0.000 0.830 307 A CB 1.966 20.913 19.000 -0.088 0.000 1.234 307 A HN 1.187 nan 8.150 nan 0.000 0.483 308 V N 2.916 122.824 119.914 -0.010 0.000 2.313 308 V HA 0.216 4.336 4.120 0.000 0.000 0.262 308 V C -0.712 175.407 176.094 0.041 0.000 1.011 308 V CA -0.921 61.396 62.300 0.029 0.000 0.858 308 V CB 0.007 31.863 31.823 0.056 0.000 1.104 308 V HN 0.727 nan 8.190 nan 0.000 0.456 309 N N 3.070 121.728 118.700 -0.071 0.000 2.419 309 N HA 0.549 5.289 4.740 0.000 0.000 0.264 309 N C -0.064 175.545 175.510 0.165 0.000 1.031 309 N CA 0.015 52.900 53.050 -0.275 0.000 0.951 309 N CB 1.863 39.739 38.487 -1.018 0.000 1.101 309 N HN 0.731 nan 8.380 nan 0.000 0.488 310 S N 0.213 116.136 115.700 0.371 0.000 2.575 310 S HA 0.933 5.403 4.470 0.000 0.000 0.278 310 S C -0.743 174.116 174.600 0.431 0.000 1.139 310 S CA -0.850 57.554 58.200 0.341 0.000 0.954 310 S CB 2.078 65.383 63.200 0.175 0.000 1.054 310 S HN 0.659 nan 8.310 nan 0.000 0.483 311 A N 2.162 125.188 122.820 0.343 0.000 2.506 311 A HA 0.836 5.156 4.320 0.000 0.000 0.305 311 A C -1.733 175.952 177.584 0.169 0.000 1.166 311 A CA -0.934 51.268 52.037 0.275 0.000 0.638 311 A CB 0.579 19.779 19.000 0.334 0.000 1.336 311 A HN 0.850 nan 8.150 nan 0.000 0.493 312 I N 0.931 121.606 120.570 0.174 0.000 2.404 312 I HA 0.478 4.648 4.170 0.000 0.000 0.293 312 I C -1.082 175.157 176.117 0.202 0.000 0.992 312 I CA -0.836 60.552 61.300 0.146 0.000 1.149 312 I CB 1.727 39.800 38.000 0.121 0.000 1.315 312 I HN 0.631 nan 8.210 nan 0.000 0.446 313 L N 6.094 127.399 121.223 0.137 0.000 2.346 313 L HA 0.640 4.980 4.340 0.000 0.000 0.276 313 L C -0.969 175.996 176.870 0.159 0.000 1.006 313 L CA -0.602 54.316 54.840 0.130 0.000 0.817 313 L CB 1.451 43.492 42.059 -0.031 0.000 1.272 313 L HN 0.513 nan 8.230 nan 0.000 0.421 314 K N 3.254 123.807 120.400 0.254 0.000 2.345 314 K HA 0.917 5.237 4.320 0.000 0.000 0.255 314 K C -1.457 175.336 176.600 0.322 0.000 0.934 314 K CA -0.486 55.992 56.287 0.320 0.000 0.801 314 K CB 1.789 34.532 32.500 0.406 0.000 1.137 314 K HN 1.032 nan 8.250 nan 0.000 0.424 315 A N 3.630 126.650 122.820 0.332 0.000 2.449 315 A HA 0.783 5.103 4.320 0.000 0.000 0.302 315 A C -2.036 175.860 177.584 0.520 0.000 1.048 315 A CA -0.727 51.430 52.037 0.200 0.000 0.708 315 A CB 0.554 19.604 19.000 0.084 0.000 1.274 315 A HN 0.839 nan 8.150 nan 0.000 0.410 316 W N 0.739 122.265 121.300 0.377 0.000 3.025 316 W HA 0.786 5.446 4.660 0.000 0.000 0.343 316 W C -0.681 175.982 176.519 0.240 0.000 1.246 316 W CA -0.266 57.281 57.345 0.336 0.000 1.178 316 W CB 0.666 30.230 29.460 0.174 0.000 1.463 316 W HN 1.376 nan 8.180 nan 0.000 0.578 317 S N 0.248 116.121 115.700 0.288 0.000 2.547 317 S HA 0.605 5.075 4.470 0.000 0.000 0.270 317 S C -1.895 172.798 174.600 0.155 0.000 1.150 317 S CA -0.887 57.432 58.200 0.198 0.000 0.850 317 S CB 1.285 64.621 63.200 0.227 0.000 1.118 317 S HN 0.930 nan 8.310 nan 0.000 0.461 318 c N 3.033 121.717 118.600 0.140 0.000 2.255 318 c HA 0.710 5.280 4.570 0.000 0.000 0.326 318 c C -0.358 173.721 174.090 -0.018 0.000 1.258 318 c CA -0.470 55.896 56.329 0.061 0.000 1.676 318 c CB -1.090 41.457 42.510 0.061 0.000 2.314 318 c HN 0.712 nan 8.230 nan 0.000 0.509 319 I N 3.218 123.714 120.570 -0.123 0.000 2.646 319 I HA 0.439 4.609 4.170 0.000 0.000 0.299 319 I C -0.082 175.893 176.117 -0.236 0.000 1.036 319 I CA -0.296 60.816 61.300 -0.313 0.000 1.074 319 I CB 1.946 39.558 38.000 -0.647 0.000 1.258 319 I HN 0.639 nan 8.210 nan 0.000 0.430 320 E N 4.745 124.827 120.200 -0.197 0.000 2.145 320 E HA 0.442 4.792 4.350 0.000 0.000 0.270 320 E C -1.805 174.776 176.600 -0.031 0.000 0.906 320 E CA -0.443 55.950 56.400 -0.011 0.000 0.761 320 E CB 1.427 31.209 29.700 0.137 0.000 1.116 320 E HN 0.360 nan 8.360 nan 0.000 0.408 321 Y N 2.053 122.428 120.300 0.125 0.000 2.429 321 Y HA 0.400 4.950 4.550 0.000 0.000 0.342 321 Y C 0.261 176.144 175.900 -0.029 0.000 1.004 321 Y CA -1.231 56.920 58.100 0.085 0.000 1.075 321 Y CB 1.359 39.837 38.460 0.030 0.000 1.214 321 Y HN 0.241 nan 8.280 nan 0.000 0.455 322 R N 4.373 124.897 120.500 0.041 0.000 2.210 322 R HA 0.246 4.586 4.340 0.000 0.000 0.338 322 R C -2.743 173.559 176.300 0.004 0.000 1.062 322 R CA -1.729 54.314 56.100 -0.094 0.000 0.902 322 R CB 0.413 30.533 30.300 -0.299 0.000 1.050 322 R HN 0.409 nan 8.270 nan 0.000 0.461 323 P HA 0.172 nan 4.420 nan 0.000 0.279 323 P C -0.951 176.448 177.300 0.166 0.000 1.252 323 P CA -0.653 62.482 63.100 0.059 0.000 0.811 323 P CB 1.006 32.716 31.700 0.017 0.000 1.035 324 N N 2.038 120.816 118.700 0.131 0.000 2.421 324 N HA 0.243 4.983 4.740 0.000 0.000 0.285 324 N C -1.765 173.761 175.510 0.026 0.000 1.027 324 N CA -1.575 51.519 53.050 0.074 0.000 0.918 324 N CB 0.514 38.997 38.487 -0.007 0.000 1.152 324 N HN 0.265 nan 8.380 nan 0.000 0.485 325 P HA -0.269 nan 4.420 nan 0.000 0.220 325 P C 0.433 177.510 177.300 -0.372 0.000 1.155 325 P CA 1.530 64.278 63.100 -0.586 0.000 0.880 325 P CB 0.065 31.525 31.700 -0.400 0.000 0.790 326 N N -0.923 117.663 118.700 -0.190 0.000 2.409 326 N HA 0.029 4.769 4.740 0.000 0.000 0.179 326 N C 0.641 176.093 175.510 -0.096 0.000 1.032 326 N CA 0.456 53.427 53.050 -0.133 0.000 0.898 326 N CB -0.879 37.552 38.487 -0.093 0.000 0.971 326 N HN 0.066 nan 8.380 nan 0.000 0.441 327 A N -0.004 122.775 122.820 -0.069 0.000 2.448 327 A HA 0.227 4.547 4.320 0.000 0.000 0.239 327 A C 1.110 178.679 177.584 -0.024 0.000 1.080 327 A CA -0.195 51.819 52.037 -0.040 0.000 0.779 327 A CB 0.126 19.114 19.000 -0.019 0.000 1.026 327 A HN 0.268 nan 8.150 nan 0.000 0.499 328 M N 0.742 120.325 119.600 -0.027 0.000 2.514 328 M HA 0.072 4.552 4.480 0.000 0.000 0.258 328 M C 1.209 177.498 176.300 -0.017 0.000 1.119 328 M CA 0.997 56.281 55.300 -0.026 0.000 1.111 328 M CB -0.693 31.899 32.600 -0.013 0.000 1.390 328 M HN 0.679 nan 8.290 nan 0.000 0.475 329 L N -2.929 118.319 121.223 0.043 0.000 2.627 329 L HA 0.144 4.484 4.340 0.000 0.000 0.233 329 L C 1.783 178.698 176.870 0.075 0.000 1.144 329 L CA 0.917 55.843 54.840 0.144 0.000 0.892 329 L CB -2.264 39.883 42.059 0.145 0.000 1.039 329 L HN 0.152 nan 8.230 nan 0.000 0.442 330 Y N 1.514 121.749 120.300 -0.108 0.000 2.242 330 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 330 Y C 2.496 178.304 175.900 -0.153 0.000 1.137 330 Y CA 1.664 59.705 58.100 -0.099 0.000 1.181 330 Y CB 0.101 38.503 38.460 -0.096 0.000 0.989 330 Y HN 0.353 nan 8.280 nan 0.000 0.527 331 Q N -0.592 119.144 119.800 -0.106 0.000 2.308 331 Q HA -0.219 4.121 4.340 0.000 0.000 0.209 331 Q C 1.701 177.495 176.000 -0.344 0.000 0.985 331 Q CA 1.617 57.260 55.803 -0.268 0.000 0.881 331 Q CB -1.044 27.418 28.738 -0.459 0.000 0.917 331 Q HN 0.624 nan 8.270 nan 0.000 0.443 332 F N 0.905 120.857 119.950 0.002 0.000 2.754 332 F HA 0.242 4.769 4.527 0.000 0.000 0.297 332 F C 1.711 177.515 175.800 0.007 0.000 1.122 332 F CA -0.170 57.835 58.000 0.009 0.000 1.400 332 F CB -0.050 38.959 39.000 0.015 0.000 1.117 332 F HN -0.007 nan 8.300 nan 0.000 0.587 333 G N 0.193 108.994 108.800 0.001 0.000 2.636 333 G HA2 0.323 4.283 3.960 0.000 0.000 0.246 333 G HA3 0.323 4.283 3.960 0.000 0.000 0.246 333 G C -0.612 174.245 174.900 -0.072 0.000 1.216 333 G CA -0.135 44.873 45.100 -0.153 0.000 0.854 333 G HN 0.438 nan 8.290 nan 0.000 0.572 334 H N -1.582 117.429 119.070 -0.098 0.000 2.933 334 H HA 0.390 4.946 4.556 0.000 0.000 0.310 334 H C -1.387 173.892 175.328 -0.083 0.000 1.351 334 H CA -0.900 55.103 56.048 -0.075 0.000 1.137 334 H CB 0.748 30.489 29.762 -0.036 0.000 1.853 334 H HN 0.368 nan 8.280 nan 0.000 0.539 335 D N 0.796 121.225 120.400 0.048 0.000 2.304 335 D HA 0.107 4.747 4.640 0.000 0.000 0.247 335 D C 0.278 176.586 176.300 0.013 0.000 1.089 335 D CA -0.178 53.786 54.000 -0.061 0.000 0.910 335 D CB 1.941 42.701 40.800 -0.067 0.000 1.199 335 D HN 0.432 nan 8.370 nan 0.000 0.426 336 S N 1.153 116.775 115.700 -0.130 0.000 2.572 336 S HA 0.206 4.676 4.470 0.000 0.000 0.279 336 S C -2.436 172.129 174.600 -0.059 0.000 1.341 336 S CA -1.070 57.098 58.200 -0.053 0.000 1.043 336 S CB 0.486 63.634 63.200 -0.086 0.000 0.887 336 S HN 0.085 nan 8.310 nan 0.000 0.516 337 P HA 0.261 nan 4.420 nan 0.000 0.268 337 P C -2.540 174.703 177.300 -0.096 0.000 1.205 337 P CA -1.085 61.984 63.100 -0.051 0.000 0.771 337 P CB -0.155 31.515 31.700 -0.049 0.000 0.858 338 P HA 0.047 nan 4.420 nan 0.000 0.271 338 P C -0.030 177.212 177.300 -0.097 0.000 1.216 338 P CA -0.192 62.856 63.100 -0.086 0.000 0.776 338 P CB 0.367 32.029 31.700 -0.063 0.000 0.881 339 L N 3.191 124.361 121.223 -0.089 0.000 2.678 339 L HA -0.086 4.254 4.340 0.000 0.000 0.285 339 L C 0.294 177.111 176.870 -0.087 0.000 1.233 339 L CA 1.018 55.800 54.840 -0.096 0.000 0.920 339 L CB -0.008 42.013 42.059 -0.063 0.000 1.176 339 L HN 0.421 nan 8.230 nan 0.000 0.495 340 D N 4.188 124.520 120.400 -0.113 0.000 2.412 340 D HA 0.060 4.700 4.640 0.000 0.000 0.276 340 D C 0.742 177.002 176.300 -0.066 0.000 1.196 340 D CA -0.402 53.551 54.000 -0.077 0.000 0.905 340 D CB 1.136 41.888 40.800 -0.080 0.000 1.081 340 D HN 0.640 nan 8.370 nan 0.000 0.502 341 E N 1.270 121.446 120.200 -0.040 0.000 2.284 341 E HA -0.157 4.193 4.350 0.000 0.000 0.200 341 E C 1.394 178.000 176.600 0.010 0.000 1.008 341 E CA 1.160 57.549 56.400 -0.018 0.000 0.829 341 E CB 0.201 29.898 29.700 -0.006 0.000 0.744 341 E HN 0.342 nan 8.360 nan 0.000 0.491 342 V N 0.140 120.064 119.914 0.016 0.000 2.231 342 V HA -0.211 3.909 4.120 0.000 0.000 0.240 342 V C 2.305 178.447 176.094 0.080 0.000 1.039 342 V CA 1.664 63.992 62.300 0.047 0.000 0.998 342 V CB -1.095 30.756 31.823 0.047 0.000 0.639 342 V HN 0.468 nan 8.190 nan 0.000 0.451 343 A N 0.028 122.892 122.820 0.074 0.000 1.940 343 A HA -0.267 4.053 4.320 0.000 0.000 0.221 343 A C 2.198 179.886 177.584 0.174 0.000 1.190 343 A CA 2.421 54.542 52.037 0.140 0.000 0.647 343 A CB -0.788 18.257 19.000 0.075 0.000 0.821 343 A HN 0.511 nan 8.150 nan 0.000 0.457 344 L N -1.517 119.727 121.223 0.034 0.000 1.970 344 L HA -0.282 4.058 4.340 0.000 0.000 0.212 344 L C 2.905 179.914 176.870 0.233 0.000 1.071 344 L CA 2.104 56.987 54.840 0.072 0.000 0.751 344 L CB -0.978 41.069 42.059 -0.020 0.000 0.889 344 L HN 0.503 nan 8.230 nan 0.000 0.432 345 Q N -0.547 119.351 119.800 0.163 0.000 2.234 345 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 345 Q C 2.182 178.301 176.000 0.198 0.000 0.980 345 Q CA 1.144 57.046 55.803 0.165 0.000 0.869 345 Q CB 0.075 28.875 28.738 0.103 0.000 0.912 345 Q HN 0.426 nan 8.270 nan 0.000 0.436 346 E N -0.247 120.090 120.200 0.230 0.000 2.028 346 E HA -0.172 4.178 4.350 0.000 0.000 0.190 346 E C 1.679 178.476 176.600 0.329 0.000 0.984 346 E CA 0.754 57.292 56.400 0.230 0.000 0.800 346 E CB -0.415 29.422 29.700 0.229 0.000 0.758 346 E HN 0.402 nan 8.360 nan 0.000 0.448 347 Y N 2.681 123.202 120.300 0.368 0.000 2.002 347 Y HA -0.346 4.204 4.550 0.000 0.000 0.268 347 Y C 2.311 178.451 175.900 0.401 0.000 1.177 347 Y CA 2.292 60.728 58.100 0.560 0.000 1.111 347 Y CB -0.147 38.726 38.460 0.688 0.000 0.952 347 Y HN -0.080 nan 8.280 nan 0.000 0.491 348 R N -0.374 120.422 120.500 0.493 0.000 2.103 348 R HA -0.164 4.176 4.340 0.000 0.000 0.242 348 R C 2.254 178.593 176.300 0.066 0.000 1.142 348 R CA 1.901 58.143 56.100 0.237 0.000 0.960 348 R CB -1.465 28.993 30.300 0.263 0.000 0.858 348 R HN 0.423 nan 8.270 nan 0.000 0.439 349 T N 1.146 115.744 114.554 0.074 0.000 2.737 349 T HA -0.051 4.299 4.350 0.000 0.000 0.265 349 T C 2.084 176.724 174.700 -0.099 0.000 1.038 349 T CA 1.166 63.266 62.100 -0.001 0.000 1.144 349 T CB -0.174 68.707 68.868 0.021 0.000 0.866 349 T HN -0.042 nan 8.240 nan 0.000 0.434 350 V N 1.766 121.578 119.914 -0.169 0.000 2.252 350 V HA -0.241 3.879 4.120 0.000 0.000 0.249 350 V C 2.821 178.622 176.094 -0.488 0.000 1.056 350 V CA 1.950 64.003 62.300 -0.411 0.000 1.022 350 V CB -1.287 30.087 31.823 -0.748 0.000 0.641 350 V HN 0.547 nan 8.190 nan 0.000 0.445 351 A N 0.254 122.785 122.820 -0.482 0.000 1.863 351 A HA -0.374 3.946 4.320 0.000 0.000 0.218 351 A C 2.386 179.858 177.584 -0.187 0.000 1.233 351 A CA 2.818 54.674 52.037 -0.302 0.000 0.655 351 A CB -0.855 18.004 19.000 -0.235 0.000 0.839 351 A HN 0.540 nan 8.150 nan 0.000 0.454 352 R N -0.772 119.654 120.500 -0.123 0.000 2.159 352 R HA -0.108 4.232 4.340 0.000 0.000 0.237 352 R C 2.000 178.247 176.300 -0.090 0.000 1.131 352 R CA 1.812 57.864 56.100 -0.080 0.000 0.982 352 R CB -0.283 29.990 30.300 -0.044 0.000 0.868 352 R HN 0.476 nan 8.270 nan 0.000 0.453 353 S N 0.157 115.784 115.700 -0.122 0.000 2.458 353 S HA 0.162 4.632 4.470 0.000 0.000 0.223 353 S C 0.637 175.165 174.600 -0.120 0.000 1.019 353 S CA -0.128 58.007 58.200 -0.110 0.000 0.937 353 S CB 0.104 63.240 63.200 -0.108 0.000 0.788 353 S HN 0.164 nan 8.310 nan 0.000 0.511 354 L N 2.249 123.373 121.223 -0.164 0.000 2.473 354 L HA 0.222 4.562 4.340 0.000 0.000 0.268 354 L C -2.148 174.651 176.870 -0.118 0.000 1.215 354 L CA -1.712 53.038 54.840 -0.150 0.000 0.823 354 L CB -0.258 41.685 42.059 -0.193 0.000 1.099 354 L HN 0.034 nan 8.230 nan 0.000 0.483 355 P HA 0.050 nan 4.420 nan 0.000 0.272 355 P C 0.756 177.979 177.300 -0.129 0.000 1.230 355 P CA -0.575 62.465 63.100 -0.100 0.000 0.788 355 P CB 0.612 32.249 31.700 -0.106 0.000 0.949 356 V N -0.300 119.566 119.914 -0.082 0.000 2.453 356 V HA -0.045 4.075 4.120 0.000 0.000 0.252 356 V C 1.034 177.020 176.094 -0.182 0.000 1.068 356 V CA 2.315 64.572 62.300 -0.072 0.000 1.070 356 V CB -1.492 30.351 31.823 0.035 0.000 0.664 356 V HN 0.857 nan 8.190 nan 0.000 0.461 357 A N -1.247 121.383 122.820 -0.317 0.000 2.490 357 A HA 0.682 5.002 4.320 0.000 0.000 0.292 357 A C -1.110 175.975 177.584 -0.831 0.000 1.047 357 A CA 0.125 51.813 52.037 -0.582 0.000 0.632 357 A CB 1.243 19.889 19.000 -0.590 0.000 1.323 357 A HN 1.012 nan 8.150 nan 0.000 0.448 358 V N -1.325 118.110 119.914 -0.799 0.000 3.159 358 V HA 0.822 4.942 4.120 0.000 0.000 0.308 358 V C 0.041 175.891 176.094 -0.407 0.000 1.190 358 V CA -0.577 61.371 62.300 -0.586 0.000 1.037 358 V CB 1.506 33.208 31.823 -0.202 0.000 1.060 358 V HN 1.821 nan 8.190 nan 0.000 0.437 359 I N 0.822 121.313 120.570 -0.131 0.000 2.692 359 I HA 0.531 4.701 4.170 0.000 0.000 0.284 359 I C 1.511 177.615 176.117 -0.021 0.000 1.159 359 I CA 0.347 61.656 61.300 0.015 0.000 1.423 359 I CB 1.375 39.431 38.000 0.092 0.000 1.380 359 I HN 0.973 nan 8.210 nan 0.000 0.580 360 A N 4.894 127.663 122.820 -0.084 0.000 2.084 360 A HA -0.109 4.211 4.320 0.000 0.000 0.221 360 A C 2.310 179.890 177.584 -0.007 0.000 1.161 360 A CA 1.903 53.859 52.037 -0.135 0.000 0.653 360 A CB -0.816 17.976 19.000 -0.348 0.000 0.802 360 A HN 1.099 nan 8.150 nan 0.000 0.457 361 A N 0.536 123.362 122.820 0.010 0.000 1.841 361 A HA -0.204 4.116 4.320 0.000 0.000 0.216 361 A C 1.920 179.544 177.584 0.067 0.000 1.199 361 A CA 1.549 53.610 52.037 0.041 0.000 0.621 361 A CB -0.672 18.346 19.000 0.032 0.000 0.835 361 A HN 0.775 nan 8.150 nan 0.000 0.445 362 Q N 0.502 120.343 119.800 0.069 0.000 2.294 362 Q HA 0.106 4.446 4.340 0.000 0.000 0.256 362 Q C 0.501 176.584 176.000 0.137 0.000 0.907 362 Q CA 0.409 56.267 55.803 0.091 0.000 0.954 362 Q CB -0.801 27.979 28.738 0.070 0.000 1.102 362 Q HN 0.809 nan 8.270 nan 0.000 0.429 363 N N 0.069 118.859 118.700 0.150 0.000 2.409 363 N HA -0.102 4.638 4.740 0.000 0.000 0.179 363 N C 1.493 177.131 175.510 0.215 0.000 1.032 363 N CA 1.100 54.275 53.050 0.207 0.000 0.898 363 N CB 0.097 38.624 38.487 0.066 0.000 0.971 363 N HN 0.295 nan 8.380 nan 0.000 0.441 364 A N 0.207 123.155 122.820 0.214 0.000 1.862 364 A HA 0.051 4.371 4.320 0.000 0.000 0.211 364 A C 2.217 179.966 177.584 0.275 0.000 1.220 364 A CA 1.031 53.248 52.037 0.300 0.000 0.616 364 A CB -1.226 17.933 19.000 0.265 0.000 0.878 364 A HN 0.348 nan 8.150 nan 0.000 0.453 365 S N -0.082 115.730 115.700 0.187 0.000 2.484 365 S HA -0.230 4.240 4.470 0.000 0.000 0.250 365 S C 1.956 176.635 174.600 0.132 0.000 0.995 365 S CA 2.022 60.302 58.200 0.132 0.000 0.967 365 S CB -0.679 62.575 63.200 0.091 0.000 0.752 365 S HN 0.625 nan 8.310 nan 0.000 0.517 366 M N -0.703 119.011 119.600 0.191 0.000 2.388 366 M HA 0.195 4.675 4.480 0.000 0.000 0.265 366 M C 1.806 178.260 176.300 0.255 0.000 1.088 366 M CA 0.994 56.407 55.300 0.189 0.000 1.134 366 M CB -0.958 31.783 32.600 0.235 0.000 1.384 366 M HN 0.486 nan 8.290 nan 0.000 0.447 367 W N 1.573 122.900 121.300 0.045 0.000 2.467 367 W HA -0.070 4.590 4.660 0.000 0.000 0.275 367 W C 0.693 177.200 176.519 -0.019 0.000 1.239 367 W CA 0.981 58.318 57.345 -0.015 0.000 1.266 367 W CB 0.215 29.595 29.460 -0.133 0.000 1.112 367 W HN 0.268 nan 8.180 nan 0.000 0.576 368 E N 0.233 120.333 120.200 -0.167 0.000 2.285 368 E HA -0.128 4.222 4.350 0.000 0.000 0.194 368 E C 2.078 178.546 176.600 -0.220 0.000 0.997 368 E CA 0.767 56.975 56.400 -0.320 0.000 0.845 368 E CB -0.361 29.247 29.700 -0.154 0.000 0.782 368 E HN 0.180 nan 8.360 nan 0.000 0.491 369 R N 0.113 120.555 120.500 -0.096 0.000 2.153 369 R HA -0.024 4.316 4.340 0.000 0.000 0.218 369 R C 1.521 177.768 176.300 -0.087 0.000 1.072 369 R CA 0.688 56.747 56.100 -0.068 0.000 0.990 369 R CB 0.169 30.459 30.300 -0.016 0.000 0.889 369 R HN 0.086 nan 8.270 nan 0.000 0.452 370 V N 1.110 120.986 119.914 -0.063 0.000 2.453 370 V HA -0.157 3.963 4.120 0.000 0.000 0.247 370 V C 1.912 177.904 176.094 -0.170 0.000 1.048 370 V CA 1.656 63.947 62.300 -0.016 0.000 1.049 370 V CB -0.292 31.776 31.823 0.407 0.000 0.672 370 V HN 0.289 nan 8.190 nan 0.000 0.457 371 K N 0.091 120.225 120.400 -0.445 0.000 2.288 371 K HA -0.058 4.262 4.320 0.000 0.000 0.201 371 K C 2.382 178.851 176.600 -0.218 0.000 1.048 371 K CA 1.289 57.326 56.287 -0.416 0.000 0.956 371 K CB -0.153 31.978 32.500 -0.615 0.000 0.746 371 K HN 0.399 nan 8.250 nan 0.000 0.461 372 S N 0.834 116.425 115.700 -0.182 0.000 2.439 372 S HA 0.074 4.544 4.470 0.000 0.000 0.224 372 S C 1.748 176.299 174.600 -0.082 0.000 1.029 372 S CA 0.220 58.351 58.200 -0.114 0.000 0.946 372 S CB 0.037 63.178 63.200 -0.098 0.000 0.797 372 S HN 0.171 nan 8.310 nan 0.000 0.504 373 I N 1.337 121.857 120.570 -0.083 0.000 3.001 373 I HA -0.011 4.159 4.170 0.000 0.000 0.268 373 I C 1.703 177.793 176.117 -0.046 0.000 1.267 373 I CA 0.699 61.959 61.300 -0.066 0.000 1.472 373 I CB -0.205 37.744 38.000 -0.086 0.000 1.089 373 I HN 0.329 nan 8.210 nan 0.000 0.468 374 I N 0.723 121.266 120.570 -0.046 0.000 2.830 374 I HA -0.172 3.998 4.170 0.000 0.000 0.263 374 I C 1.978 178.085 176.117 -0.017 0.000 1.230 374 I CA 0.982 62.273 61.300 -0.015 0.000 1.480 374 I CB -0.069 37.923 38.000 -0.014 0.000 1.095 374 I HN 0.165 nan 8.210 nan 0.000 0.455 375 K N -0.442 119.938 120.400 -0.033 0.000 2.367 375 K HA 0.221 4.541 4.320 0.000 0.000 0.195 375 K C 1.752 178.338 176.600 -0.022 0.000 1.060 375 K CA 0.338 56.609 56.287 -0.027 0.000 1.022 375 K CB 0.514 32.993 32.500 -0.037 0.000 0.894 375 K HN 0.019 nan 8.250 nan 0.000 0.540 376 S N 0.504 116.189 115.700 -0.025 0.000 2.528 376 S HA 0.010 4.480 4.470 0.000 0.000 0.219 376 S C 1.758 176.349 174.600 -0.014 0.000 0.985 376 S CA 0.568 58.755 58.200 -0.021 0.000 0.914 376 S CB 0.250 63.434 63.200 -0.027 0.000 0.776 376 S HN 0.283 nan 8.310 nan 0.000 0.526 377 S N 0.254 115.948 115.700 -0.010 0.000 2.527 377 S HA 0.308 4.778 4.470 0.000 0.000 0.225 377 S C 0.535 175.138 174.600 0.005 0.000 1.046 377 S CA -0.219 57.981 58.200 -0.000 0.000 0.929 377 S CB -0.274 62.929 63.200 0.005 0.000 0.851 377 S HN 0.295 nan 8.310 nan 0.000 0.565 378 L N 0.000 121.227 121.223 0.006 0.000 2.949 378 L HA 0.000 4.340 4.340 0.000 0.000 0.249 378 L CA 0.000 54.845 54.840 0.009 0.000 0.813 378 L CB 0.000 42.068 42.059 0.016 0.000 0.961 378 L HN 0.000 nan 8.230 nan 0.000 0.502