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 1gey_1_A DATA FIRST_RESID 5 DATA SEQUENCE TITDLARENV RNLXXXXXAR XXXXXXXVWL NANEYPTAVE FQLTQQTLNR DATA SEQUENCE YPECQPKAVI ENYAQYAGVK PEQVLVSRGA DEGIELLIRA FCEPGKDAIL DATA SEQUENCE YCPPTYGMYS VSAETIGVEC RTVPTLDNWQ LDLQGISDKL DGVKVVYVCS DATA SEQUENCE PNNPTGQLIN PQDFRTLLEL TRGKAIVVAD EAYIEFCPQA SLAGWLAEYP DATA SEQUENCE HLAILRTLSK AFALAGLRCG FTLANEEVIN LLMKVIAPYP LSTPVADIAA DATA SEQUENCE QALSPQGIVA MRERVAQIIA EREYLIAALK EIPCVEQVFD SETNYILARF DATA SEQUENCE KASSAVFKSL WDQGIILRDQ NKQPSLSGCL RITVGTREES QRVIDAL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.699 174.700 -0.001 0.000 1.109 5 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 5 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 6 I N 1.480 122.049 120.570 -0.001 0.000 2.185 6 I HA -0.178 3.998 4.170 0.009 0.000 0.246 6 I C 2.583 178.699 176.117 -0.001 0.000 1.088 6 I CA 2.214 63.513 61.300 -0.001 0.000 1.347 6 I CB -1.923 36.077 38.000 -0.001 0.000 1.041 6 I HN 0.753 nan 8.210 nan 0.000 0.415 7 T N 0.574 115.127 114.554 -0.002 0.000 2.849 7 T HA -0.191 4.164 4.350 0.009 0.000 0.270 7 T C 1.306 176.005 174.700 -0.002 0.000 1.066 7 T CA 1.652 63.751 62.100 -0.002 0.000 1.130 7 T CB -0.446 68.421 68.868 -0.002 0.000 0.864 7 T HN 0.407 nan 8.240 nan 0.000 0.481 8 D N 0.554 120.954 120.400 -0.001 0.000 2.348 8 D HA 0.075 4.721 4.640 0.009 0.000 0.216 8 D C 1.678 177.977 176.300 -0.001 0.000 0.970 8 D CA 0.433 54.432 54.000 -0.001 0.000 0.889 8 D CB -0.116 40.684 40.800 -0.001 0.000 0.912 8 D HN 0.337 nan 8.370 nan 0.000 0.524 9 L N 0.139 121.361 121.223 -0.001 0.000 2.375 9 L HA 0.222 4.568 4.340 0.009 0.000 0.215 9 L C 1.261 178.130 176.870 -0.001 0.000 1.108 9 L CA -0.345 54.494 54.840 -0.001 0.000 0.830 9 L CB -0.246 41.812 42.059 -0.001 0.000 0.959 9 L HN -0.019 nan 8.230 nan 0.000 0.457 10 A N 0.761 123.580 122.820 -0.002 0.000 2.406 10 A HA 0.286 4.611 4.320 0.009 0.000 0.243 10 A C 0.288 177.871 177.584 -0.002 0.000 1.082 10 A CA -0.259 51.777 52.037 -0.002 0.000 0.786 10 A CB 0.150 19.149 19.000 -0.003 0.000 1.029 10 A HN 0.238 nan 8.150 nan 0.000 0.495 11 R N 0.231 120.730 120.500 -0.002 0.000 2.643 11 R HA 0.063 4.408 4.340 0.009 0.000 0.270 11 R C 1.068 177.368 176.300 -0.001 0.000 1.061 11 R CA 0.255 56.354 56.100 -0.001 0.000 1.107 11 R CB 0.433 30.732 30.300 -0.000 0.000 0.999 11 R HN 0.979 nan 8.270 nan 0.000 0.460 12 E N 2.300 122.500 120.200 0.000 0.000 2.058 12 E HA -0.309 4.046 4.350 0.009 0.000 0.194 12 E C 1.535 178.135 176.600 0.000 0.000 0.997 12 E CA 1.863 58.263 56.400 0.001 0.000 0.801 12 E CB 0.049 29.750 29.700 0.002 0.000 0.746 12 E HN 0.667 nan 8.360 nan 0.000 0.450 13 N N 0.348 119.049 118.700 0.001 0.000 2.223 13 N HA -0.150 4.595 4.740 0.009 0.000 0.185 13 N C 1.853 177.361 175.510 -0.004 0.000 1.016 13 N CA 1.513 54.563 53.050 0.000 0.000 0.863 13 N CB -0.492 37.996 38.487 0.002 0.000 0.983 13 N HN 0.123 nan 8.380 nan 0.000 0.429 14 V N 1.235 121.146 119.914 -0.004 0.000 2.453 14 V HA -0.076 4.050 4.120 0.009 0.000 0.247 14 V C 2.758 178.848 176.094 -0.007 0.000 1.048 14 V CA 1.274 63.570 62.300 -0.007 0.000 1.049 14 V CB -0.545 31.274 31.823 -0.006 0.000 0.672 14 V HN 0.277 nan 8.190 nan 0.000 0.457 15 R N 0.356 120.853 120.500 -0.005 0.000 2.075 15 R HA -0.111 4.235 4.340 0.009 0.000 0.232 15 R C 2.082 178.378 176.300 -0.006 0.000 1.126 15 R CA 1.818 57.915 56.100 -0.005 0.000 0.963 15 R CB -0.395 29.904 30.300 -0.003 0.000 0.858 15 R HN 0.655 nan 8.270 nan 0.000 0.435 16 N N 0.726 119.423 118.700 -0.005 0.000 2.354 16 N HA -0.060 4.686 4.740 0.009 0.000 0.179 16 N C 0.663 176.168 175.510 -0.008 0.000 1.021 16 N CA 0.077 53.124 53.050 -0.005 0.000 0.887 16 N CB -0.053 38.433 38.487 -0.002 0.000 0.974 16 N HN 0.042 nan 8.380 nan 0.000 0.437 33 W N 5.847 127.130 121.300 -0.028 0.000 2.311 33 W HA 0.730 5.396 4.660 0.010 0.000 0.317 33 W C 0.306 176.835 176.519 0.018 0.000 1.065 33 W CA -0.447 56.895 57.345 -0.006 0.000 1.364 33 W CB 1.173 30.633 29.460 -0.000 0.000 1.233 33 W HN 0.450 nan 8.180 nan 0.000 0.409 34 L N 5.022 126.380 121.223 0.225 0.000 3.059 34 L HA 0.176 4.521 4.340 0.009 0.000 0.298 34 L C 0.847 177.830 176.870 0.188 0.000 1.304 34 L CA -0.086 54.857 54.840 0.172 0.000 0.855 34 L CB -0.230 41.895 42.059 0.110 0.000 1.266 34 L HN 0.528 nan 8.230 nan 0.000 0.572 35 N N -0.188 118.656 118.700 0.240 0.000 2.168 35 N HA 0.109 4.855 4.740 0.009 0.000 0.216 35 N C 0.814 176.413 175.510 0.148 0.000 1.259 35 N CA 0.479 53.657 53.050 0.213 0.000 0.902 35 N CB 0.897 39.569 38.487 0.308 0.000 1.079 35 N HN 0.172 nan 8.380 nan 0.000 0.507 36 A N 0.370 123.275 122.820 0.142 0.000 2.508 36 A HA 0.302 4.627 4.320 0.009 0.000 0.257 36 A C 0.142 177.795 177.584 0.115 0.000 1.226 36 A CA -0.292 51.804 52.037 0.100 0.000 0.947 36 A CB -0.164 18.879 19.000 0.071 0.000 1.079 36 A HN 0.138 nan 8.150 nan 0.000 0.531 37 N N 0.565 119.348 118.700 0.140 0.000 2.741 37 N HA -0.147 4.599 4.740 0.009 0.000 0.250 37 N C -0.497 175.168 175.510 0.258 0.000 1.115 37 N CA 1.478 54.659 53.050 0.217 0.000 0.724 37 N CB -1.536 37.126 38.487 0.291 0.000 1.090 37 N HN 0.821 nan 8.380 nan 0.000 0.558 38 E N -0.483 119.837 120.200 0.200 0.000 2.318 38 E HA 0.234 4.590 4.350 0.009 0.000 0.265 38 E C 0.002 176.753 176.600 0.251 0.000 1.069 38 E CA -0.713 55.814 56.400 0.212 0.000 0.893 38 E CB 0.688 30.475 29.700 0.144 0.000 1.076 38 E HN 0.198 nan 8.360 nan 0.000 0.414 39 Y N 3.614 124.014 120.300 0.166 0.000 2.442 39 Y HA 0.055 4.610 4.550 0.009 0.000 0.330 39 Y C -1.404 174.575 175.900 0.131 0.000 1.129 39 Y CA -1.951 56.246 58.100 0.162 0.000 1.365 39 Y CB 0.765 39.319 38.460 0.156 0.000 1.233 39 Y HN 0.434 nan 8.280 nan 0.000 0.529 40 P HA -0.075 nan 4.420 nan 0.000 0.222 40 P C -0.274 176.938 177.300 -0.146 0.000 1.147 40 P CA 1.021 64.000 63.100 -0.203 0.000 0.790 40 P CB 0.315 31.876 31.700 -0.232 0.000 0.780 41 T N 0.481 114.891 114.554 -0.239 0.000 2.888 41 T HA 0.583 4.939 4.350 0.009 0.000 0.284 41 T C -0.294 174.586 174.700 0.300 0.000 1.017 41 T CA -0.456 61.687 62.100 0.070 0.000 1.022 41 T CB 1.894 70.822 68.868 0.099 0.000 1.013 41 T HN 0.006 nan 8.240 nan 0.000 0.465 42 A N 2.479 125.417 122.820 0.197 0.000 2.309 42 A HA 0.585 4.911 4.320 0.009 0.000 0.290 42 A C -0.018 177.671 177.584 0.175 0.000 1.206 42 A CA -0.528 51.622 52.037 0.189 0.000 0.850 42 A CB 0.011 19.085 19.000 0.124 0.000 1.118 42 A HN 0.691 nan 8.150 nan 0.000 0.523 43 V N 4.030 124.063 119.914 0.199 0.000 2.406 43 V HA 0.155 4.280 4.120 0.009 0.000 0.272 43 V C 0.410 176.575 176.094 0.119 0.000 1.043 43 V CA -0.418 61.960 62.300 0.129 0.000 0.915 43 V CB 0.830 32.763 31.823 0.183 0.000 0.988 43 V HN 0.953 nan 8.190 nan 0.000 0.466 44 E N 3.935 124.107 120.200 -0.046 0.000 2.338 44 E HA 0.495 4.851 4.350 0.009 0.000 0.272 44 E C -1.305 175.127 176.600 -0.281 0.000 1.029 44 E CA 0.042 56.412 56.400 -0.051 0.000 0.872 44 E CB 1.015 30.684 29.700 -0.052 0.000 1.015 44 E HN 0.519 nan 8.360 nan 0.000 0.417 45 F N 1.130 121.091 119.950 0.018 0.000 2.601 45 F HA 0.267 4.801 4.527 0.010 0.000 0.309 45 F C -0.082 175.723 175.800 0.009 0.000 1.089 45 F CA -0.860 57.148 58.000 0.013 0.000 0.940 45 F CB 2.247 41.255 39.000 0.013 0.000 1.273 45 F HN 0.268 nan 8.300 nan 0.000 0.450 46 Q N 1.791 121.703 119.800 0.187 0.000 2.423 46 Q HA 0.624 4.969 4.340 0.009 0.000 0.278 46 Q C -1.320 174.739 176.000 0.098 0.000 1.097 46 Q CA -0.660 55.207 55.803 0.106 0.000 0.809 46 Q CB 2.192 30.962 28.738 0.053 0.000 1.391 46 Q HN 0.621 nan 8.270 nan 0.000 0.428 47 L N 1.522 122.782 121.223 0.062 0.000 2.461 47 L HA 0.259 4.605 4.340 0.009 0.000 0.272 47 L C 0.903 177.794 176.870 0.036 0.000 1.197 47 L CA 0.610 55.475 54.840 0.042 0.000 0.836 47 L CB 0.555 42.627 42.059 0.022 0.000 1.105 47 L HN 0.994 nan 8.230 nan 0.000 0.477 48 T N -2.146 112.427 114.554 0.031 0.000 3.016 48 T HA 0.153 4.509 4.350 0.009 0.000 0.271 48 T C 0.439 175.148 174.700 0.015 0.000 0.968 48 T CA -0.294 61.821 62.100 0.025 0.000 0.891 48 T CB 0.320 69.208 68.868 0.034 0.000 1.149 48 T HN 0.574 nan 8.240 nan 0.000 0.524 49 Q N 1.738 121.544 119.800 0.010 0.000 2.363 49 Q HA 0.363 4.709 4.340 0.009 0.000 0.265 49 Q C -0.897 175.099 176.000 -0.006 0.000 1.032 49 Q CA -0.536 55.268 55.803 0.002 0.000 0.746 49 Q CB 1.667 30.406 28.738 0.000 0.000 1.237 49 Q HN 0.172 nan 8.270 nan 0.000 0.475 50 Q N 2.023 121.818 119.800 -0.007 0.000 2.963 50 Q HA 0.110 4.456 4.340 0.009 0.000 0.262 50 Q C 0.288 176.276 176.000 -0.020 0.000 1.318 50 Q CA 0.101 55.896 55.803 -0.014 0.000 1.089 50 Q CB 0.338 29.070 28.738 -0.010 0.000 1.424 50 Q HN 0.693 nan 8.270 nan 0.000 0.560 51 T N -3.417 111.121 114.554 -0.027 0.000 3.339 51 T HA 0.262 4.618 4.350 0.009 0.000 0.292 51 T C 1.251 175.918 174.700 -0.055 0.000 1.012 51 T CA -0.261 61.819 62.100 -0.033 0.000 0.937 51 T CB -0.182 68.671 68.868 -0.025 0.000 1.164 51 T HN 0.307 nan 8.240 nan 0.000 0.509 52 L N 1.824 123.012 121.223 -0.059 0.000 2.351 52 L HA -0.118 4.228 4.340 0.009 0.000 0.220 52 L C 2.716 179.516 176.870 -0.118 0.000 1.127 52 L CA 1.376 56.165 54.840 -0.084 0.000 0.786 52 L CB -0.738 41.279 42.059 -0.070 0.000 0.914 52 L HN 0.551 nan 8.230 nan 0.000 0.443 53 N N -0.007 118.633 118.700 -0.100 0.000 2.409 53 N HA -0.097 4.649 4.740 0.009 0.000 0.179 53 N C 0.730 176.150 175.510 -0.150 0.000 1.032 53 N CA 0.560 53.541 53.050 -0.115 0.000 0.898 53 N CB 0.058 38.502 38.487 -0.072 0.000 0.971 53 N HN 0.227 nan 8.380 nan 0.000 0.441 54 R N 0.391 120.812 120.500 -0.130 0.000 2.486 54 R HA 0.252 4.597 4.340 0.009 0.000 0.286 54 R C -0.536 175.647 176.300 -0.195 0.000 0.999 54 R CA -0.842 55.188 56.100 -0.115 0.000 0.993 54 R CB 0.241 30.516 30.300 -0.043 0.000 1.084 54 R HN 0.094 nan 8.270 nan 0.000 0.487 55 Y N 2.577 122.753 120.300 -0.208 0.000 2.578 55 Y HA 0.056 4.611 4.550 0.010 0.000 0.339 55 Y C -1.048 174.677 175.900 -0.293 0.000 1.231 55 Y CA -0.234 57.637 58.100 -0.382 0.000 1.461 55 Y CB -0.011 38.050 38.460 -0.665 0.000 1.323 55 Y HN 0.415 nan 8.280 nan 0.000 0.590 56 P HA 0.135 nan 4.420 nan 0.000 0.279 56 P C -1.116 176.270 177.300 0.143 0.000 1.276 56 P CA -0.611 62.495 63.100 0.011 0.000 0.801 56 P CB 0.894 32.612 31.700 0.031 0.000 1.127 57 E N -0.792 119.495 120.200 0.146 0.000 2.404 57 E HA 0.010 4.366 4.350 0.009 0.000 0.261 57 E C 1.099 177.841 176.600 0.236 0.000 1.074 57 E CA -0.379 56.127 56.400 0.178 0.000 0.917 57 E CB 0.427 30.186 29.700 0.098 0.000 0.965 57 E HN 0.413 nan 8.360 nan 0.000 0.433 58 C N 2.570 121.977 119.300 0.178 0.000 2.425 58 C HA -0.100 4.366 4.460 0.009 0.000 0.277 58 C C 0.442 175.446 174.990 0.022 0.000 1.280 58 C CA 0.763 59.801 59.018 0.034 0.000 1.744 58 C CB -0.255 27.409 27.740 -0.127 0.000 1.989 58 C HN 0.517 nan 8.230 nan 0.000 0.491 59 Q N 0.475 120.294 119.800 0.032 0.000 2.533 59 Q HA 0.311 4.657 4.340 0.009 0.000 0.251 59 Q C -2.690 173.335 176.000 0.041 0.000 0.966 59 Q CA -1.512 54.304 55.803 0.023 0.000 0.714 59 Q CB 1.181 29.928 28.738 0.016 0.000 1.284 59 Q HN 0.312 nan 8.270 nan 0.000 0.478 60 P HA -0.096 nan 4.420 nan 0.000 0.255 60 P C 0.904 178.235 177.300 0.052 0.000 1.173 60 P CA 0.427 63.553 63.100 0.045 0.000 0.780 60 P CB 0.618 32.338 31.700 0.032 0.000 0.758 61 K N 4.340 124.769 120.400 0.048 0.000 2.044 61 K HA -0.261 4.065 4.320 0.009 0.000 0.210 61 K C 1.711 178.342 176.600 0.051 0.000 1.049 61 K CA 1.998 58.313 56.287 0.047 0.000 0.927 61 K CB -0.436 32.088 32.500 0.039 0.000 0.713 61 K HN 0.440 nan 8.250 nan 0.000 0.443 62 A N 0.573 123.420 122.820 0.046 0.000 1.972 62 A HA -0.090 4.236 4.320 0.009 0.000 0.219 62 A C 2.222 179.841 177.584 0.058 0.000 1.169 62 A CA 1.601 53.665 52.037 0.044 0.000 0.635 62 A CB -0.408 18.613 19.000 0.035 0.000 0.810 62 A HN 0.203 nan 8.150 nan 0.000 0.446 63 V N 0.393 120.351 119.914 0.073 0.000 2.323 63 V HA -0.183 3.943 4.120 0.009 0.000 0.244 63 V C 2.383 178.581 176.094 0.172 0.000 1.041 63 V CA 1.457 63.828 62.300 0.117 0.000 1.025 63 V CB -0.627 31.267 31.823 0.118 0.000 0.656 63 V HN 0.492 nan 8.190 nan 0.000 0.451 64 I N 0.363 121.024 120.570 0.152 0.000 2.286 64 I HA -0.182 3.994 4.170 0.009 0.000 0.248 64 I C 2.481 178.672 176.117 0.123 0.000 1.115 64 I CA 1.652 63.047 61.300 0.160 0.000 1.392 64 I CB -1.081 36.988 38.000 0.116 0.000 1.065 64 I HN 0.484 nan 8.210 nan 0.000 0.418 65 E N 0.441 120.692 120.200 0.086 0.000 2.112 65 E HA -0.142 4.213 4.350 0.009 0.000 0.190 65 E C 1.830 178.459 176.600 0.048 0.000 0.979 65 E CA 0.610 57.046 56.400 0.059 0.000 0.814 65 E CB -0.053 29.674 29.700 0.045 0.000 0.762 65 E HN 0.426 nan 8.360 nan 0.000 0.460 66 N N 0.378 119.110 118.700 0.053 0.000 2.188 66 N HA -0.154 4.592 4.740 0.009 0.000 0.184 66 N C 1.486 177.003 175.510 0.012 0.000 1.018 66 N CA 0.881 53.950 53.050 0.032 0.000 0.858 66 N CB -0.269 38.235 38.487 0.028 0.000 0.989 66 N HN 0.205 nan 8.380 nan 0.000 0.426 67 Y N 1.117 121.354 120.300 -0.106 0.000 2.263 67 Y HA 0.055 4.611 4.550 0.010 0.000 0.292 67 Y C 2.172 178.023 175.900 -0.083 0.000 1.130 67 Y CA 1.120 59.095 58.100 -0.208 0.000 1.179 67 Y CB -0.249 37.846 38.460 -0.609 0.000 0.998 67 Y HN 0.057 nan 8.280 nan 0.000 0.532 68 A N -0.206 122.625 122.820 0.019 0.000 1.969 68 A HA -0.203 4.123 4.320 0.009 0.000 0.218 68 A C 2.089 179.630 177.584 -0.072 0.000 1.169 68 A CA 1.733 53.764 52.037 -0.010 0.000 0.635 68 A CB -0.537 18.486 19.000 0.038 0.000 0.810 68 A HN 0.604 nan 8.150 nan 0.000 0.445 69 Q N -2.068 117.702 119.800 -0.050 0.000 2.083 69 Q HA -0.161 4.184 4.340 0.009 0.000 0.198 69 Q C 2.004 177.954 176.000 -0.083 0.000 0.969 69 Q CA 1.643 57.417 55.803 -0.047 0.000 0.838 69 Q CB -0.298 28.434 28.738 -0.010 0.000 0.900 69 Q HN 0.869 nan 8.270 nan 0.000 0.436 70 Y N 0.707 120.865 120.300 -0.237 0.000 2.114 70 Y HA -0.166 4.389 4.550 0.009 0.000 0.284 70 Y C 2.034 177.745 175.900 -0.315 0.000 1.143 70 Y CA 1.596 59.527 58.100 -0.281 0.000 1.135 70 Y CB -0.430 37.798 38.460 -0.386 0.000 0.980 70 Y HN 0.024 nan 8.280 nan 0.000 0.499 71 A N -0.127 122.283 122.820 -0.683 0.000 2.168 71 A HA 0.234 4.560 4.320 0.009 0.000 0.215 71 A C 1.869 179.252 177.584 -0.336 0.000 1.152 71 A CA 0.971 52.639 52.037 -0.615 0.000 0.716 71 A CB -1.459 17.280 19.000 -0.434 0.000 0.794 71 A HN 1.163 nan 8.150 nan 0.000 0.465 72 G N -1.034 107.617 108.800 -0.247 0.000 2.198 72 G HA2 -0.087 3.878 3.960 0.009 0.000 0.257 72 G HA3 -0.087 3.878 3.960 0.009 0.000 0.257 72 G C 0.259 175.109 174.900 -0.085 0.000 1.042 72 G CA 0.752 45.765 45.100 -0.145 0.000 0.791 72 G HN 1.736 nan 8.290 nan 0.000 0.502 73 V N -4.710 115.164 119.914 -0.067 0.000 3.181 73 V HA 0.918 5.044 4.120 0.009 0.000 0.314 73 V C 0.230 176.322 176.094 -0.003 0.000 1.173 73 V CA -1.899 60.390 62.300 -0.020 0.000 1.052 73 V CB 1.789 33.615 31.823 0.006 0.000 1.123 73 V HN 0.119 nan 8.190 nan 0.000 0.454 74 K N 1.194 121.603 120.400 0.015 0.000 2.185 74 K HA 0.407 4.732 4.320 0.009 0.000 0.271 74 K C -2.015 174.607 176.600 0.037 0.000 1.013 74 K CA -2.084 54.216 56.287 0.021 0.000 0.943 74 K CB 1.376 33.889 32.500 0.022 0.000 0.998 74 K HN 0.412 nan 8.250 nan 0.000 0.468 75 P HA -0.191 nan 4.420 nan 0.000 0.218 75 P C 0.815 178.150 177.300 0.058 0.000 1.148 75 P CA 1.253 64.386 63.100 0.054 0.000 0.822 75 P CB 0.262 31.989 31.700 0.045 0.000 0.784 76 E N -0.169 120.058 120.200 0.046 0.000 2.511 76 E HA -0.137 4.219 4.350 0.009 0.000 0.196 76 E C 1.030 177.661 176.600 0.052 0.000 1.066 76 E CA 0.770 57.197 56.400 0.045 0.000 0.871 76 E CB -0.533 29.188 29.700 0.035 0.000 0.863 76 E HN 0.419 nan 8.360 nan 0.000 0.520 77 Q N 0.626 120.462 119.800 0.059 0.000 2.198 77 Q HA 0.227 4.573 4.340 0.009 0.000 0.209 77 Q C -0.392 175.661 176.000 0.088 0.000 0.848 77 Q CA -0.141 55.702 55.803 0.066 0.000 0.974 77 Q CB 1.521 30.293 28.738 0.056 0.000 1.115 77 Q HN 0.025 nan 8.270 nan 0.000 0.494 78 V N 1.187 121.162 119.914 0.101 0.000 2.715 78 V HA 0.520 4.646 4.120 0.009 0.000 0.310 78 V C -0.774 175.393 176.094 0.122 0.000 1.054 78 V CA -0.918 61.466 62.300 0.140 0.000 0.928 78 V CB 2.298 34.230 31.823 0.183 0.000 1.007 78 V HN 0.133 nan 8.190 nan 0.000 0.437 79 L N 3.951 125.252 121.223 0.129 0.000 2.476 79 L HA 0.744 5.090 4.340 0.009 0.000 0.269 79 L C -1.115 175.766 176.870 0.018 0.000 0.965 79 L CA -0.473 54.406 54.840 0.065 0.000 0.845 79 L CB 1.925 44.008 42.059 0.041 0.000 1.259 79 L HN 0.535 nan 8.230 nan 0.000 0.403 80 V N 4.843 124.721 119.914 -0.060 0.000 2.481 80 V HA 0.846 4.972 4.120 0.009 0.000 0.286 80 V C -0.085 175.842 176.094 -0.279 0.000 1.042 80 V CA 0.592 62.702 62.300 -0.318 0.000 0.928 80 V CB 1.778 33.423 31.823 -0.296 0.000 0.986 80 V HN 1.018 nan 8.190 nan 0.000 0.462 81 S N 5.599 121.074 115.700 -0.375 0.000 2.776 81 S HA 0.520 4.996 4.470 0.009 0.000 0.292 81 S C -0.367 174.083 174.600 -0.251 0.000 1.187 81 S CA -0.954 57.106 58.200 -0.234 0.000 0.834 81 S CB 1.307 64.418 63.200 -0.148 0.000 1.199 81 S HN 0.829 nan 8.310 nan 0.000 0.514 82 R N 1.035 121.441 120.500 -0.157 0.000 3.247 82 R HA 0.462 4.808 4.340 0.009 0.000 0.212 82 R C 0.785 177.012 176.300 -0.122 0.000 1.604 82 R CA 1.076 57.097 56.100 -0.132 0.000 1.279 82 R CB -1.154 29.097 30.300 -0.082 0.000 1.277 82 R HN 1.361 nan 8.270 nan 0.000 0.669 83 G N 1.221 109.921 108.800 -0.168 0.000 2.829 83 G HA2 -0.288 3.677 3.960 0.009 0.000 0.628 83 G HA3 -0.288 3.677 3.960 0.009 0.000 0.628 83 G C 0.437 175.279 174.900 -0.097 0.000 1.412 83 G CA -0.358 44.666 45.100 -0.127 0.000 0.864 83 G HN 0.588 nan 8.290 nan 0.000 0.544 84 A N -0.776 122.012 122.820 -0.054 0.000 2.119 84 A HA 0.128 4.453 4.320 0.009 0.000 0.217 84 A C 1.980 179.597 177.584 0.055 0.000 1.153 84 A CA 2.203 54.242 52.037 0.004 0.000 0.692 84 A CB -0.269 18.739 19.000 0.015 0.000 0.799 84 A HN 0.706 nan 8.150 nan 0.000 0.458 85 D N -0.253 120.172 120.400 0.043 0.000 2.117 85 D HA -0.164 4.482 4.640 0.009 0.000 0.197 85 D C 1.864 178.187 176.300 0.037 0.000 0.987 85 D CA 1.575 55.613 54.000 0.063 0.000 0.829 85 D CB -0.195 40.630 40.800 0.041 0.000 0.961 85 D HN 0.742 nan 8.370 nan 0.000 0.460 86 E N 0.052 120.256 120.200 0.006 0.000 2.150 86 E HA -0.088 4.268 4.350 0.009 0.000 0.193 86 E C 2.083 178.700 176.600 0.027 0.000 0.985 86 E CA 1.107 57.507 56.400 0.000 0.000 0.814 86 E CB -0.208 29.472 29.700 -0.033 0.000 0.752 86 E HN 0.228 nan 8.360 nan 0.000 0.466 87 G N 1.066 109.888 108.800 0.036 0.000 2.422 87 G HA2 -0.234 3.731 3.960 0.009 0.000 0.218 87 G HA3 -0.234 3.731 3.960 0.009 0.000 0.218 87 G C 1.545 176.535 174.900 0.150 0.000 1.146 87 G CA 0.862 46.007 45.100 0.075 0.000 0.769 87 G HN 0.259 nan 8.290 nan 0.000 0.547 88 I N 0.214 120.890 120.570 0.177 0.000 2.252 88 I HA -0.117 4.059 4.170 0.009 0.000 0.245 88 I C 2.767 179.010 176.117 0.210 0.000 1.102 88 I CA 1.067 62.519 61.300 0.254 0.000 1.385 88 I CB -0.167 37.927 38.000 0.157 0.000 1.064 88 I HN 0.204 nan 8.210 nan 0.000 0.414 89 E N 0.415 120.683 120.200 0.114 0.000 2.047 89 E HA -0.216 4.140 4.350 0.009 0.000 0.191 89 E C 2.222 178.881 176.600 0.098 0.000 0.987 89 E CA 1.085 57.536 56.400 0.084 0.000 0.799 89 E CB -0.077 29.645 29.700 0.037 0.000 0.752 89 E HN 0.237 nan 8.360 nan 0.000 0.449 90 L N 0.843 122.118 121.223 0.087 0.000 2.013 90 L HA -0.234 4.112 4.340 0.009 0.000 0.212 90 L C 2.354 179.297 176.870 0.121 0.000 1.073 90 L CA 1.505 56.389 54.840 0.074 0.000 0.753 90 L CB -0.760 41.334 42.059 0.059 0.000 0.890 90 L HN 0.159 nan 8.230 nan 0.000 0.432 91 L N -1.478 119.862 121.223 0.195 0.000 2.083 91 L HA -0.242 4.104 4.340 0.009 0.000 0.209 91 L C 2.357 179.414 176.870 0.312 0.000 1.083 91 L CA 1.221 56.236 54.840 0.292 0.000 0.752 91 L CB -0.407 41.789 42.059 0.228 0.000 0.899 91 L HN 0.239 nan 8.230 nan 0.000 0.433 92 I N -1.059 119.654 120.570 0.239 0.000 2.406 92 I HA -0.183 3.992 4.170 0.009 0.000 0.249 92 I C 2.603 178.795 176.117 0.125 0.000 1.122 92 I CA 0.842 62.261 61.300 0.198 0.000 1.431 92 I CB -0.307 37.800 38.000 0.178 0.000 1.087 92 I HN 0.173 nan 8.210 nan 0.000 0.424 93 R N 0.965 121.514 120.500 0.081 0.000 2.115 93 R HA -0.042 4.304 4.340 0.009 0.000 0.230 93 R C 2.281 178.561 176.300 -0.033 0.000 1.111 93 R CA 1.448 57.561 56.100 0.022 0.000 0.976 93 R CB -0.323 29.981 30.300 0.008 0.000 0.870 93 R HN 0.354 nan 8.270 nan 0.000 0.445 94 A N -0.062 122.713 122.820 -0.074 0.000 1.943 94 A HA 0.031 4.357 4.320 0.009 0.000 0.213 94 A C 1.501 178.811 177.584 -0.457 0.000 1.181 94 A CA 0.698 52.551 52.037 -0.307 0.000 0.653 94 A CB -0.040 18.683 19.000 -0.463 0.000 0.833 94 A HN 0.179 nan 8.150 nan 0.000 0.451 95 F N -0.980 118.982 119.950 0.020 0.000 2.653 95 F HA 0.207 4.738 4.527 0.007 0.000 0.288 95 F C 0.690 176.502 175.800 0.021 0.000 1.121 95 F CA -0.547 57.464 58.000 0.017 0.000 1.384 95 F CB 0.003 39.010 39.000 0.011 0.000 1.115 95 F HN -0.024 nan 8.300 nan 0.000 0.599 96 C N 1.308 120.716 119.300 0.181 0.000 2.307 96 C HA 0.487 4.953 4.460 0.009 0.000 0.340 96 C C 0.371 175.405 174.990 0.074 0.000 1.275 96 C CA -0.884 58.209 59.018 0.124 0.000 1.811 96 C CB 0.098 27.913 27.740 0.125 0.000 2.372 96 C HN 0.152 nan 8.230 nan 0.000 0.531 97 E N 4.061 124.298 120.200 0.061 0.000 2.152 97 E HA 0.323 4.679 4.350 0.009 0.000 0.285 97 E C -2.484 174.139 176.600 0.039 0.000 1.043 97 E CA -1.942 54.482 56.400 0.039 0.000 0.839 97 E CB 0.523 30.243 29.700 0.034 0.000 1.069 97 E HN 0.388 nan 8.360 nan 0.000 0.399 98 P HA 0.077 nan 4.420 nan 0.000 0.261 98 P C 0.428 177.744 177.300 0.026 0.000 1.183 98 P CA 1.144 64.261 63.100 0.029 0.000 0.761 98 P CB 0.749 32.462 31.700 0.021 0.000 0.785 99 G N 2.922 111.739 108.800 0.029 0.000 2.205 99 G HA2 -0.317 3.649 3.960 0.009 0.000 0.261 99 G HA3 -0.317 3.649 3.960 0.009 0.000 0.261 99 G C 0.953 175.869 174.900 0.026 0.000 0.980 99 G CA 0.778 45.893 45.100 0.025 0.000 0.632 99 G HN 0.487 nan 8.290 nan 0.000 0.533 100 K N -0.100 120.318 120.400 0.030 0.000 2.353 100 K HA 0.281 4.607 4.320 0.009 0.000 0.206 100 K C 0.514 177.137 176.600 0.037 0.000 1.191 100 K CA 0.663 56.968 56.287 0.030 0.000 0.897 100 K CB 0.280 32.796 32.500 0.028 0.000 1.283 100 K HN 0.304 nan 8.250 nan 0.000 0.477 101 D N 0.259 120.686 120.400 0.046 0.000 2.294 101 D HA 0.526 5.171 4.640 0.009 0.000 0.250 101 D C -0.606 175.732 176.300 0.063 0.000 1.058 101 D CA -0.244 53.789 54.000 0.056 0.000 0.950 101 D CB 1.667 42.509 40.800 0.070 0.000 1.158 101 D HN 0.179 nan 8.370 nan 0.000 0.453 102 A N 0.732 123.592 122.820 0.067 0.000 2.384 102 A HA 0.681 5.007 4.320 0.009 0.000 0.312 102 A C -0.895 176.749 177.584 0.099 0.000 1.113 102 A CA -0.483 51.602 52.037 0.080 0.000 0.779 102 A CB 1.139 20.179 19.000 0.066 0.000 1.307 102 A HN 0.416 nan 8.150 nan 0.000 0.436 103 I N -0.006 120.646 120.570 0.136 0.000 2.693 103 I HA 0.649 4.825 4.170 0.009 0.000 0.303 103 I C -0.790 175.454 176.117 0.211 0.000 1.025 103 I CA -0.804 60.610 61.300 0.190 0.000 1.086 103 I CB 1.848 40.003 38.000 0.258 0.000 1.268 103 I HN 0.620 nan 8.210 nan 0.000 0.440 104 L N 6.705 128.065 121.223 0.229 0.000 2.436 104 L HA 0.608 4.954 4.340 0.009 0.000 0.268 104 L C -1.761 175.292 176.870 0.305 0.000 0.974 104 L CA -0.493 54.469 54.840 0.204 0.000 0.826 104 L CB 1.368 43.479 42.059 0.086 0.000 1.291 104 L HN 0.658 nan 8.230 nan 0.000 0.406 105 Y N 2.245 122.605 120.300 0.099 0.000 2.638 105 Y HA 0.777 5.331 4.550 0.007 0.000 0.339 105 Y C -1.302 174.650 175.900 0.087 0.000 1.084 105 Y CA -1.886 56.280 58.100 0.109 0.000 1.068 105 Y CB 1.346 39.909 38.460 0.171 0.000 1.294 105 Y HN 0.422 nan 8.280 nan 0.000 0.480 106 C N 3.124 122.488 119.300 0.107 0.000 2.386 106 C HA 0.539 5.004 4.460 0.009 0.000 0.318 106 C C -2.598 172.436 174.990 0.075 0.000 1.128 106 C CA -1.425 57.596 59.018 0.005 0.000 1.438 106 C CB 0.141 27.904 27.740 0.037 0.000 1.987 106 C HN 0.558 nan 8.230 nan 0.000 0.426 107 P HA 0.239 nan 4.420 nan 0.000 0.272 107 P C -2.527 174.810 177.300 0.063 0.000 1.223 107 P CA -0.962 62.171 63.100 0.056 0.000 0.784 107 P CB 0.160 31.856 31.700 -0.008 0.000 0.923 108 P HA 0.178 nan 4.420 nan 0.000 0.287 108 P C -0.633 176.660 177.300 -0.012 0.000 1.281 108 P CA 0.208 63.297 63.100 -0.019 0.000 0.781 108 P CB 1.048 32.671 31.700 -0.128 0.000 0.903 109 T N 2.159 116.760 114.554 0.079 0.000 2.645 109 T HA 0.234 4.590 4.350 0.009 0.000 0.300 109 T C -1.311 173.441 174.700 0.087 0.000 1.210 109 T CA -0.479 61.699 62.100 0.131 0.000 1.034 109 T CB 0.181 69.233 68.868 0.306 0.000 1.537 109 T HN 0.149 nan 8.240 nan 0.000 0.492 110 Y N 1.511 121.743 120.300 -0.113 0.000 2.805 110 Y HA 0.318 4.874 4.550 0.011 0.000 0.331 110 Y C 1.394 176.973 175.900 -0.535 0.000 1.241 110 Y CA 0.550 58.429 58.100 -0.369 0.000 1.546 110 Y CB 0.313 38.456 38.460 -0.529 0.000 1.248 110 Y HN 0.698 nan 8.280 nan 0.000 0.559 111 G N 5.495 113.873 108.800 -0.705 0.000 2.534 111 G HA2 -0.165 3.801 3.960 0.009 0.000 0.217 111 G HA3 -0.165 3.801 3.960 0.009 0.000 0.217 111 G C 1.262 175.662 174.900 -0.833 0.000 1.128 111 G CA 0.217 44.930 45.100 -0.645 0.000 0.784 111 G HN 0.624 nan 8.290 nan 0.000 0.542 112 M N 0.051 118.850 119.600 -1.336 0.000 2.476 112 M HA 0.103 4.588 4.480 0.009 0.000 0.262 112 M C 1.877 177.798 176.300 -0.633 0.000 1.079 112 M CA 0.230 54.990 55.300 -0.901 0.000 1.104 112 M CB -0.833 31.260 32.600 -0.845 0.000 1.409 112 M HN 0.306 nan 8.290 nan 0.000 0.467 113 Y N 0.368 120.278 120.300 -0.650 0.000 2.145 113 Y HA -0.160 4.395 4.550 0.008 0.000 0.286 113 Y C 2.892 178.420 175.900 -0.620 0.000 1.145 113 Y CA 1.528 59.179 58.100 -0.748 0.000 1.148 113 Y CB -1.622 36.311 38.460 -0.878 0.000 0.981 113 Y HN 0.396 nan 8.280 nan 0.000 0.507 114 S N -0.918 114.448 115.700 -0.556 0.000 2.436 114 S HA -0.072 4.404 4.470 0.009 0.000 0.228 114 S C 2.001 176.483 174.600 -0.196 0.000 1.014 114 S CA 0.932 58.920 58.200 -0.354 0.000 0.950 114 S CB -0.985 62.032 63.200 -0.306 0.000 0.784 114 S HN 0.161 nan 8.310 nan 0.000 0.504 115 V N 2.026 121.795 119.914 -0.242 0.000 2.358 115 V HA -0.112 4.014 4.120 0.009 0.000 0.246 115 V C 2.857 178.876 176.094 -0.124 0.000 1.047 115 V CA 2.025 64.222 62.300 -0.171 0.000 1.035 115 V CB -1.094 30.605 31.823 -0.207 0.000 0.658 115 V HN 0.530 nan 8.190 nan 0.000 0.452 116 S N 0.277 115.894 115.700 -0.138 0.000 2.356 116 S HA -0.149 4.327 4.470 0.009 0.000 0.223 116 S C 2.231 176.810 174.600 -0.036 0.000 1.032 116 S CA 1.451 59.605 58.200 -0.077 0.000 1.005 116 S CB -0.481 62.678 63.200 -0.068 0.000 0.867 116 S HN 0.640 nan 8.310 nan 0.000 0.449 117 A N 1.214 124.014 122.820 -0.033 0.000 1.933 117 A HA -0.143 4.183 4.320 0.009 0.000 0.218 117 A C 2.019 179.608 177.584 0.009 0.000 1.175 117 A CA 1.657 53.703 52.037 0.015 0.000 0.628 117 A CB -0.547 18.479 19.000 0.043 0.000 0.814 117 A HN 0.598 nan 8.150 nan 0.000 0.444 118 E N -0.779 119.413 120.200 -0.013 0.000 2.106 118 E HA -0.136 4.220 4.350 0.009 0.000 0.192 118 E C 1.832 178.426 176.600 -0.010 0.000 0.984 118 E CA 1.501 57.897 56.400 -0.007 0.000 0.806 118 E CB -0.062 29.626 29.700 -0.019 0.000 0.750 118 E HN 0.562 nan 8.360 nan 0.000 0.458 119 T N 0.962 115.503 114.554 -0.020 0.000 2.812 119 T HA -0.045 4.311 4.350 0.009 0.000 0.264 119 T C 1.863 176.559 174.700 -0.006 0.000 1.042 119 T CA 0.936 63.026 62.100 -0.018 0.000 1.140 119 T CB -0.055 68.796 68.868 -0.028 0.000 0.870 119 T HN 0.174 nan 8.240 nan 0.000 0.445 120 I N 0.341 120.911 120.570 0.001 0.000 2.439 120 I HA 0.082 4.257 4.170 0.009 0.000 0.251 120 I C 1.963 178.088 176.117 0.015 0.000 1.139 120 I CA 1.010 62.316 61.300 0.010 0.000 1.438 120 I CB -0.170 37.843 38.000 0.022 0.000 1.085 120 I HN 0.497 nan 8.210 nan 0.000 0.427 121 G N 0.705 109.515 108.800 0.017 0.000 2.148 121 G HA2 -0.159 3.807 3.960 0.009 0.000 0.157 121 G HA3 -0.159 3.807 3.960 0.009 0.000 0.157 121 G C -0.018 174.900 174.900 0.031 0.000 1.012 121 G CA -0.365 44.747 45.100 0.020 0.000 0.677 121 G HN 0.090 nan 8.290 nan 0.000 0.506 122 V N 1.600 121.538 119.914 0.041 0.000 2.539 122 V HA 0.543 4.668 4.120 0.009 0.000 0.292 122 V C 0.805 176.937 176.094 0.063 0.000 1.045 122 V CA -0.268 62.066 62.300 0.056 0.000 0.945 122 V CB 1.673 33.541 31.823 0.075 0.000 0.993 122 V HN 0.593 nan 8.190 nan 0.000 0.464 123 E N 3.032 123.272 120.200 0.067 0.000 2.366 123 E HA 0.308 4.664 4.350 0.009 0.000 0.266 123 E C -1.076 175.587 176.600 0.105 0.000 1.051 123 E CA -0.608 55.835 56.400 0.073 0.000 0.884 123 E CB 0.966 30.700 29.700 0.058 0.000 1.006 123 E HN 0.543 nan 8.360 nan 0.000 0.417 124 C N 2.876 122.250 119.300 0.123 0.000 2.329 124 C HA 0.516 4.982 4.460 0.009 0.000 0.329 124 C C -0.232 174.834 174.990 0.126 0.000 1.275 124 C CA -0.943 58.191 59.018 0.194 0.000 1.726 124 C CB 0.224 28.146 27.740 0.303 0.000 2.291 124 C HN 0.627 nan 8.230 nan 0.000 0.514 125 R N 2.160 122.726 120.500 0.111 0.000 2.343 125 R HA 0.551 4.897 4.340 0.009 0.000 0.320 125 R C -0.300 175.959 176.300 -0.069 0.000 0.956 125 R CA -0.005 56.111 56.100 0.026 0.000 0.836 125 R CB 1.660 31.981 30.300 0.035 0.000 1.151 125 R HN 0.935 nan 8.270 nan 0.000 0.450 126 T N -1.299 113.162 114.554 -0.155 0.000 2.779 126 T HA 0.523 4.879 4.350 0.009 0.000 0.280 126 T C -0.121 174.471 174.700 -0.181 0.000 0.987 126 T CA -0.710 61.197 62.100 -0.323 0.000 0.966 126 T CB 1.557 70.161 68.868 -0.440 0.000 0.933 126 T HN 0.134 nan 8.240 nan 0.000 0.442 127 V N 5.761 125.577 119.914 -0.162 0.000 2.340 127 V HA 0.395 4.520 4.120 0.009 0.000 0.277 127 V C -2.196 173.854 176.094 -0.072 0.000 1.017 127 V CA -1.978 60.271 62.300 -0.085 0.000 0.820 127 V CB 1.036 32.828 31.823 -0.051 0.000 1.028 127 V HN 0.826 nan 8.190 nan 0.000 0.436 128 P HA 0.092 nan 4.420 nan 0.000 0.267 128 P C 0.377 177.688 177.300 0.019 0.000 1.200 128 P CA 0.296 63.387 63.100 -0.014 0.000 0.772 128 P CB 0.555 32.254 31.700 -0.002 0.000 0.855 129 T N 0.655 115.249 114.554 0.067 0.000 2.766 129 T HA 0.304 4.660 4.350 0.009 0.000 0.295 129 T C 0.982 175.723 174.700 0.067 0.000 1.024 129 T CA -0.734 61.416 62.100 0.084 0.000 1.018 129 T CB 0.106 69.070 68.868 0.160 0.000 1.002 129 T HN 0.190 nan 8.240 nan 0.000 0.532 130 L N 0.828 122.068 121.223 0.028 0.000 2.456 130 L HA 0.143 4.489 4.340 0.009 0.000 0.246 130 L C 1.840 178.649 176.870 -0.102 0.000 1.238 130 L CA -0.525 54.297 54.840 -0.029 0.000 0.826 130 L CB 0.086 42.120 42.059 -0.042 0.000 1.150 130 L HN 0.736 nan 8.230 nan 0.000 0.514 131 D N 0.465 120.758 120.400 -0.178 0.000 2.221 131 D HA -0.144 4.502 4.640 0.009 0.000 0.204 131 D C 1.058 176.954 176.300 -0.674 0.000 0.982 131 D CA 1.396 55.186 54.000 -0.350 0.000 0.857 131 D CB -0.248 40.410 40.800 -0.238 0.000 0.934 131 D HN 0.583 nan 8.370 nan 0.000 0.475 132 N N -0.638 117.781 118.700 -0.469 0.000 2.313 132 N HA -0.094 4.651 4.740 0.009 0.000 0.207 132 N C 0.053 175.326 175.510 -0.396 0.000 1.141 132 N CA -0.166 52.569 53.050 -0.524 0.000 0.830 132 N CB -0.858 37.498 38.487 -0.217 0.000 1.008 132 N HN 0.433 nan 8.380 nan 0.000 0.481 133 W N -1.471 119.820 121.300 -0.016 0.000 2.062 133 W HA -0.243 4.423 4.660 0.009 0.000 0.257 133 W C -0.146 176.363 176.519 -0.017 0.000 1.024 133 W CA -0.252 57.080 57.345 -0.021 0.000 0.471 133 W CB -1.684 27.762 29.460 -0.024 0.000 2.039 133 W HN 0.002 nan 8.180 nan 0.000 1.321 134 Q N 1.185 121.059 119.800 0.122 0.000 2.382 134 Q HA 0.455 4.801 4.340 0.009 0.000 0.229 134 Q C 0.678 176.694 176.000 0.028 0.000 1.006 134 Q CA -0.256 55.583 55.803 0.059 0.000 0.916 134 Q CB 0.506 29.257 28.738 0.022 0.000 1.235 134 Q HN 0.201 nan 8.270 nan 0.000 0.512 135 L N 1.398 122.609 121.223 -0.020 0.000 2.453 135 L HA 0.021 4.367 4.340 0.009 0.000 0.272 135 L C 0.703 177.558 176.870 -0.026 0.000 1.182 135 L CA -0.202 54.614 54.840 -0.039 0.000 0.858 135 L CB 0.107 42.103 42.059 -0.105 0.000 1.120 135 L HN 0.468 nan 8.230 nan 0.000 0.474 136 D N 3.691 124.080 120.400 -0.019 0.000 2.517 136 D HA 0.127 4.772 4.640 0.009 0.000 0.220 136 D C 1.088 177.377 176.300 -0.019 0.000 1.158 136 D CA -0.032 53.958 54.000 -0.016 0.000 0.992 136 D CB 0.573 41.366 40.800 -0.013 0.000 1.058 136 D HN 0.437 nan 8.370 nan 0.000 0.516 137 L N 1.811 123.022 121.223 -0.019 0.000 2.042 137 L HA -0.207 4.139 4.340 0.009 0.000 0.210 137 L C 2.453 179.318 176.870 -0.008 0.000 1.076 137 L CA 1.126 55.957 54.840 -0.015 0.000 0.749 137 L CB -0.265 41.789 42.059 -0.009 0.000 0.893 137 L HN 0.439 nan 8.230 nan 0.000 0.432 138 Q N -0.099 119.697 119.800 -0.007 0.000 2.172 138 Q HA -0.137 4.208 4.340 0.009 0.000 0.200 138 Q C 2.159 178.155 176.000 -0.007 0.000 0.964 138 Q CA 1.398 57.198 55.803 -0.005 0.000 0.855 138 Q CB -0.090 28.646 28.738 -0.004 0.000 0.918 138 Q HN 0.534 nan 8.270 nan 0.000 0.444 139 G N 0.966 109.759 108.800 -0.010 0.000 2.402 139 G HA2 -0.204 3.761 3.960 0.009 0.000 0.216 139 G HA3 -0.204 3.761 3.960 0.009 0.000 0.216 139 G C 1.395 176.288 174.900 -0.012 0.000 1.162 139 G CA 0.590 45.682 45.100 -0.012 0.000 0.777 139 G HN 0.321 nan 8.290 nan 0.000 0.539 140 I N 1.832 122.394 120.570 -0.013 0.000 2.179 140 I HA -0.209 3.966 4.170 0.009 0.000 0.242 140 I C 3.173 179.287 176.117 -0.004 0.000 1.088 140 I CA 1.557 62.850 61.300 -0.011 0.000 1.357 140 I CB -0.242 37.749 38.000 -0.014 0.000 1.051 140 I HN 0.332 nan 8.210 nan 0.000 0.409 141 S N -0.039 115.660 115.700 -0.002 0.000 2.419 141 S HA -0.190 4.285 4.470 0.009 0.000 0.233 141 S C 1.487 176.087 174.600 0.001 0.000 1.016 141 S CA 1.316 59.518 58.200 0.002 0.000 0.974 141 S CB -0.385 62.817 63.200 0.004 0.000 0.786 141 S HN 0.391 nan 8.310 nan 0.000 0.492 142 D N 1.334 121.733 120.400 -0.001 0.000 2.289 142 D HA 0.083 4.729 4.640 0.009 0.000 0.207 142 D C 1.076 177.376 176.300 -0.001 0.000 0.966 142 D CA 0.722 54.721 54.000 -0.001 0.000 0.868 142 D CB 0.049 40.847 40.800 -0.003 0.000 0.943 142 D HN 0.363 nan 8.370 nan 0.000 0.514 143 K N 0.346 120.745 120.400 -0.002 0.000 2.455 143 K HA 0.246 4.572 4.320 0.009 0.000 0.206 143 K C 1.602 178.205 176.600 0.006 0.000 1.027 143 K CA -0.177 56.110 56.287 0.001 0.000 1.113 143 K CB 0.586 33.083 32.500 -0.005 0.000 0.850 143 K HN 0.171 nan 8.250 nan 0.000 0.503 144 L N 0.556 121.782 121.223 0.005 0.000 2.313 144 L HA -0.036 4.310 4.340 0.009 0.000 0.214 144 L C 0.374 177.249 176.870 0.009 0.000 1.119 144 L CA 0.355 55.200 54.840 0.007 0.000 0.809 144 L CB -0.163 41.899 42.059 0.004 0.000 0.933 144 L HN 0.127 nan 8.230 nan 0.000 0.449 145 D N 0.090 120.496 120.400 0.009 0.000 2.451 145 D HA 0.241 4.887 4.640 0.009 0.000 0.254 145 D C 1.102 177.411 176.300 0.015 0.000 1.204 145 D CA 1.321 55.327 54.000 0.010 0.000 0.896 145 D CB 0.471 41.276 40.800 0.009 0.000 1.136 145 D HN 0.304 nan 8.370 nan 0.000 0.499 146 G N 2.299 111.109 108.800 0.017 0.000 2.213 146 G HA2 -0.246 3.720 3.960 0.009 0.000 0.236 146 G HA3 -0.246 3.720 3.960 0.009 0.000 0.236 146 G C 0.362 175.281 174.900 0.031 0.000 0.991 146 G CA 0.039 45.154 45.100 0.025 0.000 0.629 146 G HN 0.594 nan 8.290 nan 0.000 0.517 147 V N 0.914 120.844 119.914 0.027 0.000 2.555 147 V HA 0.511 4.637 4.120 0.009 0.000 0.286 147 V C 1.338 177.443 176.094 0.018 0.000 1.044 147 V CA 1.224 63.542 62.300 0.030 0.000 1.026 147 V CB 1.616 33.454 31.823 0.025 0.000 0.981 147 V HN 0.297 nan 8.190 nan 0.000 0.480 148 K N 3.230 123.644 120.400 0.024 0.000 2.387 148 K HA 0.344 4.670 4.320 0.009 0.000 0.197 148 K C -0.359 176.202 176.600 -0.065 0.000 1.127 148 K CA 0.502 56.794 56.287 0.008 0.000 0.950 148 K CB 0.792 33.336 32.500 0.074 0.000 1.017 148 K HN 0.499 nan 8.250 nan 0.000 0.519 149 V N 1.150 121.026 119.914 -0.063 0.000 2.686 149 V HA 0.437 4.563 4.120 0.009 0.000 0.306 149 V C -1.174 174.805 176.094 -0.192 0.000 1.065 149 V CA -1.105 61.077 62.300 -0.197 0.000 0.894 149 V CB 2.117 33.798 31.823 -0.236 0.000 1.004 149 V HN -0.285 nan 8.190 nan 0.000 0.424 150 V N 4.692 124.448 119.914 -0.264 0.000 2.409 150 V HA 0.489 4.614 4.120 0.009 0.000 0.291 150 V C -1.129 174.796 176.094 -0.282 0.000 1.020 150 V CA -0.712 61.496 62.300 -0.153 0.000 0.848 150 V CB 1.496 33.285 31.823 -0.056 0.000 0.990 150 V HN 0.749 nan 8.190 nan 0.000 0.430 151 Y N 3.336 123.564 120.300 -0.120 0.000 2.330 151 Y HA 0.666 5.219 4.550 0.006 0.000 0.336 151 Y C 0.091 175.891 175.900 -0.166 0.000 1.036 151 Y CA -0.660 57.264 58.100 -0.292 0.000 1.125 151 Y CB 1.942 39.903 38.460 -0.833 0.000 1.194 151 Y HN 0.355 nan 8.280 nan 0.000 0.469 152 V N 3.225 123.190 119.914 0.085 0.000 2.524 152 V HA 0.175 4.300 4.120 0.009 0.000 0.297 152 V C -0.878 175.368 176.094 0.253 0.000 1.035 152 V CA -1.094 61.299 62.300 0.155 0.000 0.867 152 V CB 1.720 33.611 31.823 0.113 0.000 1.004 152 V HN 0.925 nan 8.190 nan 0.000 0.426 153 C N 4.689 124.161 119.300 0.286 0.000 2.373 153 C HA 0.737 5.203 4.460 0.009 0.000 0.354 153 C C 0.581 175.737 174.990 0.276 0.000 1.249 153 C CA 0.192 59.408 59.018 0.329 0.000 1.784 153 C CB -0.279 27.702 27.740 0.401 0.000 2.408 153 C HN 0.950 nan 8.230 nan 0.000 0.542 154 S N 8.019 123.888 115.700 0.282 0.000 2.750 154 S HA 0.578 5.053 4.470 0.009 0.000 0.276 154 S C -2.789 171.944 174.600 0.222 0.000 1.165 154 S CA -0.761 57.594 58.200 0.259 0.000 1.047 154 S CB 1.582 65.004 63.200 0.369 0.000 1.056 154 S HN 0.769 nan 8.310 nan 0.000 0.481 155 P HA 0.162 nan 4.420 nan 0.000 0.271 155 P C -0.486 176.948 177.300 0.222 0.000 1.216 155 P CA -0.371 62.843 63.100 0.190 0.000 0.776 155 P CB 0.319 32.100 31.700 0.135 0.000 0.881 156 N N 2.358 121.155 118.700 0.162 0.000 2.508 156 N HA 0.039 4.785 4.740 0.009 0.000 0.264 156 N C -0.265 175.329 175.510 0.140 0.000 1.216 156 N CA 0.086 53.225 53.050 0.148 0.000 0.943 156 N CB 0.029 38.557 38.487 0.068 0.000 1.113 156 N HN 0.314 nan 8.380 nan 0.000 0.447 157 N N 1.855 120.618 118.700 0.104 0.000 2.372 157 N HA 0.431 5.177 4.740 0.009 0.000 0.291 157 N C -2.251 173.200 175.510 -0.099 0.000 1.024 157 N CA -2.080 50.932 53.050 -0.064 0.000 0.873 157 N CB 1.977 40.416 38.487 -0.079 0.000 1.206 157 N HN 0.384 nan 8.380 nan 0.000 0.486 158 P HA 0.040 nan 4.420 nan 0.000 0.245 158 P C 0.802 178.049 177.300 -0.088 0.000 1.203 158 P CA 0.571 63.517 63.100 -0.258 0.000 0.792 158 P CB 0.152 31.700 31.700 -0.253 0.000 0.997 159 T N -3.473 110.914 114.554 -0.278 0.000 2.833 159 T HA 0.015 4.371 4.350 0.009 0.000 0.269 159 T C 1.791 176.422 174.700 -0.115 0.000 1.054 159 T CA 1.654 63.506 62.100 -0.413 0.000 1.135 159 T CB -1.398 66.811 68.868 -1.098 0.000 0.869 159 T HN 0.234 nan 8.240 nan 0.000 0.466 160 G N 1.010 109.806 108.800 -0.007 0.000 2.176 160 G HA2 -0.243 3.723 3.960 0.009 0.000 0.253 160 G HA3 -0.243 3.723 3.960 0.009 0.000 0.253 160 G C 0.009 174.877 174.900 -0.052 0.000 0.979 160 G CA 0.302 45.324 45.100 -0.129 0.000 0.641 160 G HN 1.027 nan 8.290 nan 0.000 0.530 161 Q N 0.992 120.815 119.800 0.038 0.000 2.205 161 Q HA 0.728 5.073 4.340 0.009 0.000 0.249 161 Q C 0.013 176.080 176.000 0.111 0.000 0.948 161 Q CA -0.872 54.991 55.803 0.100 0.000 0.895 161 Q CB 1.264 30.119 28.738 0.195 0.000 1.249 161 Q HN 0.442 nan 8.270 nan 0.000 0.458 162 L N 1.545 122.838 121.223 0.115 0.000 2.418 162 L HA 0.313 4.658 4.340 0.009 0.000 0.265 162 L C 0.355 177.304 176.870 0.131 0.000 1.143 162 L CA -0.834 54.083 54.840 0.129 0.000 0.809 162 L CB 0.659 42.789 42.059 0.118 0.000 1.124 162 L HN 0.541 nan 8.230 nan 0.000 0.456 163 I N 2.247 122.903 120.570 0.143 0.000 2.395 163 I HA 0.091 4.267 4.170 0.009 0.000 0.289 163 I C 0.128 176.319 176.117 0.124 0.000 1.023 163 I CA -0.532 60.810 61.300 0.071 0.000 1.350 163 I CB 0.874 38.809 38.000 -0.109 0.000 1.409 163 I HN 0.536 nan 8.210 nan 0.000 0.507 164 N N 9.383 128.135 118.700 0.086 0.000 2.365 164 N HA -0.010 4.736 4.740 0.009 0.000 0.265 164 N C -1.392 174.240 175.510 0.203 0.000 1.288 164 N CA -0.874 52.249 53.050 0.123 0.000 0.869 164 N CB 0.352 38.890 38.487 0.084 0.000 1.071 164 N HN 0.380 nan 8.380 nan 0.000 0.480 165 P HA -0.183 nan 4.420 nan 0.000 0.219 165 P C 0.757 178.319 177.300 0.435 0.000 1.146 165 P CA 1.336 64.697 63.100 0.434 0.000 0.808 165 P CB 0.474 32.425 31.700 0.418 0.000 0.779 166 Q N -0.382 119.571 119.800 0.255 0.000 2.167 166 Q HA -0.124 4.221 4.340 0.009 0.000 0.202 166 Q C 1.648 177.746 176.000 0.162 0.000 0.970 166 Q CA 1.144 57.055 55.803 0.180 0.000 0.855 166 Q CB -0.348 28.458 28.738 0.113 0.000 0.911 166 Q HN 0.329 nan 8.270 nan 0.000 0.438 167 D N -0.055 120.427 120.400 0.136 0.000 2.183 167 D HA -0.086 4.560 4.640 0.009 0.000 0.203 167 D C 1.493 177.843 176.300 0.083 0.000 0.969 167 D CA 0.653 54.691 54.000 0.063 0.000 0.842 167 D CB -0.124 40.668 40.800 -0.012 0.000 0.957 167 D HN 0.092 nan 8.370 nan 0.000 0.484 168 F N 1.808 121.828 119.950 0.116 0.000 2.146 168 F HA -0.044 4.488 4.527 0.008 0.000 0.298 168 F C 2.343 178.227 175.800 0.140 0.000 1.096 168 F CA 0.977 59.042 58.000 0.109 0.000 1.275 168 F CB -0.062 38.991 39.000 0.089 0.000 1.008 168 F HN -0.148 nan 8.300 nan 0.000 0.480 169 R N -0.931 119.818 120.500 0.415 0.000 2.096 169 R HA -0.130 4.215 4.340 0.009 0.000 0.235 169 R C 2.027 178.402 176.300 0.124 0.000 1.127 169 R CA 1.877 58.096 56.100 0.198 0.000 0.968 169 R CB -1.102 29.266 30.300 0.112 0.000 0.861 169 R HN 0.228 nan 8.270 nan 0.000 0.440 170 T N 1.876 116.502 114.554 0.120 0.000 2.777 170 T HA -0.115 4.240 4.350 0.009 0.000 0.266 170 T C 1.750 176.494 174.700 0.073 0.000 1.040 170 T CA 0.928 63.076 62.100 0.080 0.000 1.141 170 T CB -0.199 68.703 68.868 0.056 0.000 0.868 170 T HN 0.077 nan 8.240 nan 0.000 0.444 171 L N 0.829 122.098 121.223 0.075 0.000 2.083 171 L HA 0.013 4.359 4.340 0.009 0.000 0.209 171 L C 1.899 178.821 176.870 0.087 0.000 1.083 171 L CA 1.516 56.393 54.840 0.063 0.000 0.752 171 L CB -0.736 41.351 42.059 0.046 0.000 0.899 171 L HN 0.118 nan 8.230 nan 0.000 0.433 172 L N -0.472 120.789 121.223 0.064 0.000 2.093 172 L HA -0.094 4.251 4.340 0.009 0.000 0.208 172 L C 2.550 179.546 176.870 0.210 0.000 1.085 172 L CA 1.334 56.178 54.840 0.008 0.000 0.755 172 L CB -1.189 40.550 42.059 -0.532 0.000 0.904 172 L HN 0.304 nan 8.230 nan 0.000 0.435 173 E N -0.516 119.777 120.200 0.154 0.000 2.152 173 E HA -0.105 4.251 4.350 0.009 0.000 0.192 173 E C 2.388 179.051 176.600 0.105 0.000 0.983 173 E CA 0.728 57.226 56.400 0.163 0.000 0.818 173 E CB -0.213 29.561 29.700 0.123 0.000 0.758 173 E HN 0.420 nan 8.360 nan 0.000 0.467 174 L N 0.984 122.257 121.223 0.084 0.000 2.201 174 L HA -0.092 4.253 4.340 0.009 0.000 0.212 174 L C 2.204 179.093 176.870 0.033 0.000 1.105 174 L CA 1.595 56.465 54.840 0.049 0.000 0.775 174 L CB -0.303 41.780 42.059 0.039 0.000 0.913 174 L HN 0.190 nan 8.230 nan 0.000 0.440 175 T N -3.797 110.794 114.554 0.062 0.000 3.069 175 T HA 0.023 4.379 4.350 0.009 0.000 0.252 175 T C 0.965 175.544 174.700 -0.202 0.000 1.053 175 T CA -0.482 61.624 62.100 0.011 0.000 0.964 175 T CB -0.153 68.780 68.868 0.108 0.000 1.005 175 T HN 0.110 nan 8.240 nan 0.000 0.532 176 R N 1.798 122.152 120.500 -0.243 0.000 2.473 176 R HA 0.319 4.664 4.340 0.009 0.000 0.315 176 R C 1.157 177.273 176.300 -0.307 0.000 0.972 176 R CA 1.143 56.942 56.100 -0.503 0.000 1.047 176 R CB -0.816 29.407 30.300 -0.128 0.000 0.932 176 R HN 0.476 nan 8.270 nan 0.000 0.411 177 G N 3.597 112.187 108.800 -0.350 0.000 2.246 177 G HA2 -0.302 3.663 3.960 0.009 0.000 0.273 177 G HA3 -0.302 3.663 3.960 0.009 0.000 0.273 177 G C 0.206 175.039 174.900 -0.113 0.000 1.055 177 G CA 0.724 45.727 45.100 -0.162 0.000 0.851 177 G HN 0.765 nan 8.290 nan 0.000 0.500 178 K N -1.578 118.743 120.400 -0.131 0.000 2.782 178 K HA 0.566 4.892 4.320 0.009 0.000 0.193 178 K C 0.614 177.176 176.600 -0.063 0.000 1.592 178 K CA 0.606 56.850 56.287 -0.071 0.000 1.247 178 K CB 0.966 33.432 32.500 -0.057 0.000 1.691 178 K HN 1.106 nan 8.250 nan 0.000 0.605 179 A N 0.886 123.654 122.820 -0.085 0.000 2.610 179 A HA 0.572 4.898 4.320 0.009 0.000 0.291 179 A C -1.685 175.846 177.584 -0.088 0.000 1.086 179 A CA -0.717 51.268 52.037 -0.087 0.000 0.677 179 A CB 1.055 20.023 19.000 -0.053 0.000 1.278 179 A HN 0.001 nan 8.150 nan 0.000 0.414 180 I N 1.246 121.693 120.570 -0.207 0.000 2.396 180 I HA 0.421 4.597 4.170 0.009 0.000 0.292 180 I C -0.286 175.721 176.117 -0.184 0.000 0.999 180 I CA -0.438 60.718 61.300 -0.240 0.000 1.310 180 I CB 1.205 38.870 38.000 -0.558 0.000 1.404 180 I HN 0.299 nan 8.210 nan 0.000 0.496 181 V N 7.013 126.850 119.914 -0.130 0.000 2.384 181 V HA 0.373 4.498 4.120 0.009 0.000 0.287 181 V C 0.001 175.993 176.094 -0.169 0.000 1.020 181 V CA -0.676 61.547 62.300 -0.128 0.000 0.850 181 V CB 2.032 33.821 31.823 -0.057 0.000 0.987 181 V HN 0.427 nan 8.190 nan 0.000 0.436 182 V N 4.152 123.940 119.914 -0.210 0.000 2.384 182 V HA 0.706 4.831 4.120 0.009 0.000 0.287 182 V C 0.432 176.505 176.094 -0.034 0.000 1.020 182 V CA -0.640 61.561 62.300 -0.164 0.000 0.850 182 V CB 1.593 33.248 31.823 -0.279 0.000 0.987 182 V HN 0.935 nan 8.190 nan 0.000 0.436 183 A N 3.130 125.933 122.820 -0.029 0.000 2.260 183 A HA 0.482 4.808 4.320 0.009 0.000 0.312 183 A C -0.116 177.515 177.584 0.078 0.000 1.321 183 A CA -0.370 51.680 52.037 0.022 0.000 0.928 183 A CB 0.250 19.113 19.000 -0.229 0.000 1.158 183 A HN 0.781 nan 8.150 nan 0.000 0.542 184 D N 2.709 123.215 120.400 0.177 0.000 2.352 184 D HA 0.133 4.778 4.640 0.009 0.000 0.245 184 D C 0.116 176.518 176.300 0.170 0.000 1.224 184 D CA 0.260 54.383 54.000 0.206 0.000 0.879 184 D CB 0.579 41.584 40.800 0.341 0.000 1.057 184 D HN 0.613 nan 8.370 nan 0.000 0.491 185 E N 2.511 122.780 120.200 0.114 0.000 2.651 185 E HA 0.192 4.548 4.350 0.009 0.000 0.213 185 E C 1.101 177.751 176.600 0.082 0.000 1.028 185 E CA -0.381 56.084 56.400 0.109 0.000 1.183 185 E CB 0.759 30.498 29.700 0.066 0.000 1.188 185 E HN 0.489 nan 8.360 nan 0.000 0.444 186 A N 0.159 122.974 122.820 -0.007 0.000 2.076 186 A HA -0.177 4.149 4.320 0.009 0.000 0.220 186 A C 0.988 178.353 177.584 -0.366 0.000 1.160 186 A CA 1.238 53.131 52.037 -0.239 0.000 0.653 186 A CB -0.339 18.371 19.000 -0.483 0.000 0.801 186 A HN 0.348 nan 8.150 nan 0.000 0.455 187 Y N -2.357 118.079 120.300 0.227 0.000 2.660 187 Y HA 0.320 4.875 4.550 0.009 0.000 0.254 187 Y C 1.336 177.421 175.900 0.308 0.000 1.176 187 Y CA -0.922 57.387 58.100 0.349 0.000 1.195 187 Y CB -0.078 38.593 38.460 0.351 0.000 1.190 187 Y HN 0.228 nan 8.280 nan 0.000 0.535 188 I N 0.793 121.516 120.570 0.255 0.000 2.567 188 I HA -0.200 3.976 4.170 0.009 0.000 0.257 188 I C 1.665 177.836 176.117 0.089 0.000 1.184 188 I CA 1.431 62.831 61.300 0.166 0.000 1.451 188 I CB 0.041 38.100 38.000 0.098 0.000 1.089 188 I HN 0.081 nan 8.210 nan 0.000 0.441 189 E N -0.416 119.782 120.200 -0.003 0.000 2.331 189 E HA -0.184 4.172 4.350 0.009 0.000 0.199 189 E C 1.745 178.147 176.600 -0.330 0.000 1.008 189 E CA 1.155 57.432 56.400 -0.206 0.000 0.843 189 E CB -0.322 29.139 29.700 -0.398 0.000 0.761 189 E HN 0.520 nan 8.360 nan 0.000 0.507 190 F N -1.007 118.993 119.950 0.084 0.000 2.615 190 F HA 0.066 4.599 4.527 0.009 0.000 0.297 190 F C 0.955 176.780 175.800 0.042 0.000 1.124 190 F CA 0.081 58.118 58.000 0.060 0.000 1.451 190 F CB 0.242 39.282 39.000 0.066 0.000 1.103 190 F HN 0.014 nan 8.300 nan 0.000 0.569 191 C N -2.000 117.397 119.300 0.162 0.000 3.421 191 C HA 0.333 4.799 4.460 0.009 0.000 0.194 191 C C -1.301 173.723 174.990 0.057 0.000 1.418 191 C CA -1.916 57.165 59.018 0.104 0.000 1.226 191 C CB -0.391 27.418 27.740 0.115 0.000 1.875 191 C HN 0.029 nan 8.230 nan 0.000 0.561 192 P HA -0.253 nan 4.420 nan 0.000 0.217 192 P C 1.697 178.983 177.300 -0.023 0.000 1.148 192 P CA 1.982 65.071 63.100 -0.018 0.000 0.828 192 P CB 0.211 31.887 31.700 -0.042 0.000 0.783 193 Q N 0.156 119.955 119.800 -0.001 0.000 2.369 193 Q HA 0.000 4.346 4.340 0.009 0.000 0.206 193 Q C 1.681 177.688 176.000 0.013 0.000 0.963 193 Q CA 1.597 57.404 55.803 0.006 0.000 0.894 193 Q CB -1.153 27.598 28.738 0.022 0.000 0.965 193 Q HN 0.213 nan 8.270 nan 0.000 0.475 194 A N 0.921 123.747 122.820 0.011 0.000 2.307 194 A HA 0.161 4.486 4.320 0.009 0.000 0.218 194 A C 0.966 178.506 177.584 -0.074 0.000 1.228 194 A CA 0.158 52.197 52.037 0.003 0.000 0.857 194 A CB -0.027 18.997 19.000 0.039 0.000 0.897 194 A HN 0.304 nan 8.150 nan 0.000 0.495 195 S N -0.293 115.351 115.700 -0.093 0.000 2.564 195 S HA 0.361 4.837 4.470 0.009 0.000 0.278 195 S C 0.717 175.125 174.600 -0.321 0.000 1.333 195 S CA -0.421 57.678 58.200 -0.170 0.000 1.048 195 S CB 0.227 63.353 63.200 -0.123 0.000 0.900 195 S HN 0.391 nan 8.310 nan 0.000 0.505 196 L N 4.162 125.081 121.223 -0.506 0.000 2.653 196 L HA 0.240 4.586 4.340 0.009 0.000 0.231 196 L C 2.226 178.826 176.870 -0.450 0.000 1.153 196 L CA 0.131 54.432 54.840 -0.898 0.000 0.933 196 L CB -0.715 40.622 42.059 -1.203 0.000 1.175 196 L HN 0.821 nan 8.230 nan 0.000 0.473 197 A N 0.772 123.459 122.820 -0.223 0.000 2.019 197 A HA -0.099 4.227 4.320 0.009 0.000 0.219 197 A C 2.273 179.863 177.584 0.010 0.000 1.164 197 A CA 1.665 53.649 52.037 -0.089 0.000 0.644 197 A CB -0.639 18.311 19.000 -0.083 0.000 0.805 197 A HN 0.454 nan 8.150 nan 0.000 0.449 198 G N -2.374 106.472 108.800 0.077 0.000 2.650 198 G HA2 -0.043 3.922 3.960 0.009 0.000 0.214 198 G HA3 -0.043 3.922 3.960 0.009 0.000 0.214 198 G C 0.920 176.023 174.900 0.339 0.000 1.136 198 G CA 0.445 45.656 45.100 0.186 0.000 0.789 198 G HN 0.608 nan 8.290 nan 0.000 0.536 199 W N 0.718 122.021 121.300 0.006 0.000 3.180 199 W HA 0.345 5.010 4.660 0.009 0.000 0.254 199 W C 1.984 178.554 176.519 0.086 0.000 1.318 199 W CA -0.732 56.660 57.345 0.079 0.000 1.608 199 W CB -0.650 28.894 29.460 0.141 0.000 1.124 199 W HN 0.136 nan 8.180 nan 0.000 0.694 200 L N 0.436 121.798 121.223 0.231 0.000 2.079 200 L HA -0.228 4.118 4.340 0.009 0.000 0.210 200 L C 2.581 179.503 176.870 0.088 0.000 1.081 200 L CA 1.531 56.453 54.840 0.137 0.000 0.752 200 L CB -1.126 40.980 42.059 0.079 0.000 0.896 200 L HN -0.026 nan 8.230 nan 0.000 0.433 201 A N -0.059 122.793 122.820 0.054 0.000 1.933 201 A HA -0.202 4.123 4.320 0.009 0.000 0.218 201 A C 2.151 179.691 177.584 -0.073 0.000 1.175 201 A CA 1.646 53.680 52.037 -0.004 0.000 0.628 201 A CB -0.323 18.668 19.000 -0.015 0.000 0.814 201 A HN 0.498 nan 8.150 nan 0.000 0.444 202 E N -2.185 117.924 120.200 -0.152 0.000 2.230 202 E HA -0.008 4.348 4.350 0.009 0.000 0.192 202 E C -0.733 175.503 176.600 -0.607 0.000 0.987 202 E CA 0.393 56.519 56.400 -0.456 0.000 0.841 202 E CB 0.061 29.300 29.700 -0.768 0.000 0.783 202 E HN 0.734 nan 8.360 nan 0.000 0.481 203 Y N -0.440 119.876 120.300 0.027 0.000 2.363 203 Y HA 0.239 4.795 4.550 0.009 0.000 0.325 203 Y C -2.065 173.839 175.900 0.007 0.000 0.984 203 Y CA -2.649 55.452 58.100 0.002 0.000 1.248 203 Y CB 1.557 39.943 38.460 -0.123 0.000 1.116 203 Y HN -0.065 nan 8.280 nan 0.000 0.470 204 P HA -0.164 nan 4.420 nan 0.000 0.218 204 P C 0.965 178.380 177.300 0.192 0.000 1.149 204 P CA 1.611 64.824 63.100 0.188 0.000 0.817 204 P CB 0.178 31.989 31.700 0.186 0.000 0.785 205 H N -1.856 117.257 119.070 0.072 0.000 2.524 205 H HA 0.227 4.788 4.556 0.009 0.000 0.280 205 H C 0.244 175.553 175.328 -0.031 0.000 1.018 205 H CA -0.480 55.562 56.048 -0.010 0.000 1.165 205 H CB -0.748 28.994 29.762 -0.033 0.000 1.411 205 H HN 0.101 nan 8.280 nan 0.000 0.569 206 L N 1.876 122.995 121.223 -0.174 0.000 2.276 206 L HA 0.627 4.973 4.340 0.009 0.000 0.286 206 L C -0.519 176.301 176.870 -0.083 0.000 1.061 206 L CA -0.565 54.173 54.840 -0.170 0.000 0.807 206 L CB 1.034 43.012 42.059 -0.134 0.000 1.177 206 L HN 0.287 nan 8.230 nan 0.000 0.429 207 A N 6.248 129.009 122.820 -0.098 0.000 2.386 207 A HA 0.844 5.169 4.320 0.009 0.000 0.311 207 A C -0.991 176.561 177.584 -0.053 0.000 1.068 207 A CA -0.532 51.476 52.037 -0.049 0.000 0.743 207 A CB 0.950 19.925 19.000 -0.042 0.000 1.258 207 A HN 0.682 nan 8.150 nan 0.000 0.429 208 I N 1.816 122.378 120.570 -0.013 0.000 2.545 208 I HA 0.369 4.545 4.170 0.009 0.000 0.292 208 I C -0.897 175.255 176.117 0.059 0.000 1.040 208 I CA -0.441 60.857 61.300 -0.004 0.000 1.068 208 I CB 2.011 39.994 38.000 -0.029 0.000 1.251 208 I HN 0.500 nan 8.210 nan 0.000 0.424 209 L N 6.083 127.355 121.223 0.082 0.000 2.309 209 L HA 0.619 4.965 4.340 0.009 0.000 0.282 209 L C -0.096 176.840 176.870 0.110 0.000 1.036 209 L CA -0.720 54.185 54.840 0.108 0.000 0.806 209 L CB 1.020 43.162 42.059 0.137 0.000 1.220 209 L HN 0.497 nan 8.230 nan 0.000 0.429 210 R N 0.973 121.552 120.500 0.131 0.000 2.888 210 R HA 0.761 5.106 4.340 0.009 0.000 0.264 210 R C -0.787 175.601 176.300 0.146 0.000 1.045 210 R CA -0.705 55.498 56.100 0.171 0.000 0.962 210 R CB 2.339 32.801 30.300 0.270 0.000 1.210 210 R HN 0.607 nan 8.270 nan 0.000 0.479 211 T N -0.487 114.162 114.554 0.157 0.000 2.802 211 T HA 0.414 4.770 4.350 0.009 0.000 0.311 211 T C -0.285 174.496 174.700 0.134 0.000 1.405 211 T CA -0.558 61.596 62.100 0.091 0.000 1.016 211 T CB 1.114 69.976 68.868 -0.011 0.000 1.352 211 T HN 0.398 nan 8.240 nan 0.000 0.498 212 L N 1.904 123.161 121.223 0.056 0.000 2.693 212 L HA 0.246 4.592 4.340 0.009 0.000 0.235 212 L C 2.121 179.057 176.870 0.110 0.000 1.127 212 L CA -0.035 54.835 54.840 0.050 0.000 0.914 212 L CB 0.224 42.215 42.059 -0.112 0.000 1.193 212 L HN 0.534 nan 8.230 nan 0.000 0.502 213 S N -0.118 115.623 115.700 0.068 0.000 2.428 213 S HA -0.030 4.445 4.470 0.009 0.000 0.230 213 S C 1.622 176.302 174.600 0.132 0.000 1.014 213 S CA 0.921 59.161 58.200 0.068 0.000 0.957 213 S CB 0.160 63.367 63.200 0.012 0.000 0.784 213 S HN 0.333 nan 8.310 nan 0.000 0.499 214 K N 1.651 122.150 120.400 0.165 0.000 2.786 214 K HA 0.427 4.753 4.320 0.009 0.000 0.224 214 K C 2.322 179.095 176.600 0.288 0.000 1.089 214 K CA 0.796 57.248 56.287 0.275 0.000 1.162 214 K CB -1.373 31.327 32.500 0.333 0.000 1.585 214 K HN 0.166 nan 8.250 nan 0.000 0.466 215 A N 1.051 123.981 122.820 0.183 0.000 1.940 215 A HA -0.129 4.197 4.320 0.009 0.000 0.219 215 A C 2.090 179.545 177.584 -0.214 0.000 1.176 215 A CA 1.561 53.533 52.037 -0.108 0.000 0.631 215 A CB -0.939 17.736 19.000 -0.541 0.000 0.814 215 A HN 0.294 nan 8.150 nan 0.000 0.446 216 F N -0.798 119.104 119.950 -0.081 0.000 2.641 216 F HA 0.225 4.758 4.527 0.010 0.000 0.298 216 F C 1.716 177.469 175.800 -0.078 0.000 1.146 216 F CA 0.688 58.628 58.000 -0.100 0.000 1.464 216 F CB -0.175 38.776 39.000 -0.082 0.000 1.101 216 F HN 0.402 nan 8.300 nan 0.000 0.585 217 A N 0.265 123.149 122.820 0.107 0.000 2.822 217 A HA -0.237 4.089 4.320 0.009 0.000 0.287 217 A C 0.356 178.029 177.584 0.148 0.000 1.479 217 A CA 0.893 53.008 52.037 0.131 0.000 0.779 217 A CB -2.255 16.727 19.000 -0.031 0.000 1.022 217 A HN 0.426 nan 8.150 nan 0.000 0.532 218 L N -2.013 119.281 121.223 0.119 0.000 3.193 218 L HA 0.434 4.780 4.340 0.009 0.000 0.305 218 L C 1.720 178.605 176.870 0.025 0.000 1.299 218 L CA 0.221 55.089 54.840 0.046 0.000 0.904 218 L CB 0.303 42.340 42.059 -0.035 0.000 1.331 218 L HN 0.546 nan 8.230 nan 0.000 0.588 219 A N 0.284 123.137 122.820 0.054 0.000 1.972 219 A HA -0.092 4.234 4.320 0.009 0.000 0.219 219 A C 2.187 179.770 177.584 -0.002 0.000 1.169 219 A CA 1.870 53.924 52.037 0.028 0.000 0.635 219 A CB -0.477 18.552 19.000 0.048 0.000 0.810 219 A HN 0.541 nan 8.150 nan 0.000 0.446 220 G N -1.117 107.684 108.800 0.002 0.000 2.598 220 G HA2 0.040 4.005 3.960 0.009 0.000 0.215 220 G HA3 0.040 4.005 3.960 0.009 0.000 0.215 220 G C 1.248 176.128 174.900 -0.034 0.000 1.131 220 G CA 0.818 45.909 45.100 -0.014 0.000 0.785 220 G HN 0.384 nan 8.290 nan 0.000 0.539 221 L N -0.269 120.924 121.223 -0.050 0.000 2.341 221 L HA 0.268 4.614 4.340 0.009 0.000 0.214 221 L C 1.075 177.892 176.870 -0.089 0.000 1.115 221 L CA 0.200 54.992 54.840 -0.080 0.000 0.820 221 L CB -0.054 41.935 42.059 -0.116 0.000 0.944 221 L HN 0.106 nan 8.230 nan 0.000 0.452 222 R N -1.063 119.389 120.500 -0.081 0.000 3.205 222 R HA -0.211 4.134 4.340 0.009 0.000 0.249 222 R C -0.581 175.634 176.300 -0.141 0.000 0.937 222 R CA 0.643 56.689 56.100 -0.091 0.000 0.641 222 R CB -3.247 27.009 30.300 -0.073 0.000 1.114 222 R HN 0.313 nan 8.270 nan 0.000 0.451 223 C N -0.004 119.189 119.300 -0.178 0.000 2.364 223 C HA 0.844 5.310 4.460 0.009 0.000 0.324 223 C C 0.804 175.560 174.990 -0.390 0.000 1.234 223 C CA 0.438 59.274 59.018 -0.304 0.000 1.417 223 C CB 1.130 28.698 27.740 -0.286 0.000 2.101 223 C HN 0.754 nan 8.230 nan 0.000 0.466 224 G N 3.524 111.982 108.800 -0.571 0.000 2.798 224 G HA2 0.882 4.848 3.960 0.009 0.000 0.286 224 G HA3 0.882 4.848 3.960 0.009 0.000 0.286 224 G C -1.706 172.617 174.900 -0.962 0.000 1.389 224 G CA -0.435 44.352 45.100 -0.522 0.000 0.894 224 G HN 0.566 nan 8.290 nan 0.000 0.488 225 F N -1.163 118.636 119.950 -0.251 0.000 2.626 225 F HA 0.662 5.195 4.527 0.010 0.000 0.311 225 F C 0.071 175.802 175.800 -0.116 0.000 1.088 225 F CA -0.797 57.047 58.000 -0.260 0.000 0.949 225 F CB 2.753 41.417 39.000 -0.560 0.000 1.322 225 F HN 0.311 nan 8.300 nan 0.000 0.461 226 T N 3.355 117.984 114.554 0.125 0.000 2.840 226 T HA 0.593 4.949 4.350 0.009 0.000 0.287 226 T C -0.798 173.973 174.700 0.118 0.000 0.991 226 T CA -0.537 61.626 62.100 0.104 0.000 0.964 226 T CB 0.764 69.679 68.868 0.078 0.000 0.954 226 T HN 0.321 nan 8.240 nan 0.000 0.438 227 L N 3.171 124.460 121.223 0.108 0.000 2.272 227 L HA 0.876 5.222 4.340 0.009 0.000 0.289 227 L C 0.206 177.114 176.870 0.064 0.000 1.032 227 L CA -0.641 54.258 54.840 0.097 0.000 0.810 227 L CB 1.068 43.185 42.059 0.096 0.000 1.205 227 L HN 0.787 nan 8.230 nan 0.000 0.422 228 A N 3.448 126.308 122.820 0.066 0.000 2.536 228 A HA 0.510 4.836 4.320 0.009 0.000 0.293 228 A C -1.259 176.363 177.584 0.063 0.000 1.119 228 A CA -0.838 51.233 52.037 0.057 0.000 0.654 228 A CB 1.279 20.318 19.000 0.065 0.000 1.291 228 A HN 0.611 nan 8.150 nan 0.000 0.439 229 N N 0.511 119.250 118.700 0.065 0.000 2.503 229 N HA 0.109 4.855 4.740 0.009 0.000 0.267 229 N C 0.794 176.344 175.510 0.066 0.000 1.214 229 N CA 0.031 53.119 53.050 0.063 0.000 0.959 229 N CB 1.024 39.551 38.487 0.067 0.000 1.142 229 N HN 0.738 nan 8.380 nan 0.000 0.455 230 E N 1.205 121.438 120.200 0.056 0.000 2.136 230 E HA -0.323 4.033 4.350 0.009 0.000 0.208 230 E C 1.272 177.907 176.600 0.057 0.000 1.035 230 E CA 1.648 58.078 56.400 0.051 0.000 0.838 230 E CB 0.075 29.799 29.700 0.040 0.000 0.748 230 E HN 0.649 nan 8.360 nan 0.000 0.459 231 E N 0.265 120.504 120.200 0.065 0.000 2.058 231 E HA -0.192 4.163 4.350 0.009 0.000 0.194 231 E C 2.134 178.797 176.600 0.104 0.000 0.997 231 E CA 1.428 57.873 56.400 0.075 0.000 0.801 231 E CB 0.151 29.900 29.700 0.081 0.000 0.746 231 E HN 0.068 nan 8.360 nan 0.000 0.450 232 V N 1.477 121.471 119.914 0.134 0.000 2.307 232 V HA -0.253 3.873 4.120 0.009 0.000 0.245 232 V C 2.398 178.579 176.094 0.145 0.000 1.045 232 V CA 1.226 63.647 62.300 0.201 0.000 1.024 232 V CB -0.400 31.532 31.823 0.182 0.000 0.651 232 V HN 0.378 nan 8.190 nan 0.000 0.449 233 I N 0.928 121.558 120.570 0.099 0.000 2.208 233 I HA -0.198 3.978 4.170 0.009 0.000 0.245 233 I C 2.279 178.422 176.117 0.043 0.000 1.097 233 I CA 1.575 62.917 61.300 0.071 0.000 1.363 233 I CB -1.512 36.525 38.000 0.062 0.000 1.051 233 I HN 0.396 nan 8.210 nan 0.000 0.413 234 N N 0.969 119.692 118.700 0.038 0.000 2.223 234 N HA -0.120 4.625 4.740 0.009 0.000 0.185 234 N C 2.007 177.512 175.510 -0.008 0.000 1.016 234 N CA 0.964 54.022 53.050 0.014 0.000 0.863 234 N CB -0.305 38.192 38.487 0.016 0.000 0.983 234 N HN 0.371 nan 8.380 nan 0.000 0.429 235 L N 0.291 121.509 121.223 -0.008 0.000 2.131 235 L HA 0.010 4.356 4.340 0.009 0.000 0.206 235 L C 2.081 178.895 176.870 -0.094 0.000 1.087 235 L CA 0.530 55.325 54.840 -0.076 0.000 0.767 235 L CB -0.226 41.753 42.059 -0.133 0.000 0.917 235 L HN 0.106 nan 8.230 nan 0.000 0.441 236 L N -1.191 120.011 121.223 -0.035 0.000 2.141 236 L HA -0.193 4.153 4.340 0.009 0.000 0.209 236 L C 2.594 179.443 176.870 -0.034 0.000 1.094 236 L CA 0.680 55.506 54.840 -0.024 0.000 0.763 236 L CB -0.373 41.708 42.059 0.037 0.000 0.908 236 L HN 0.330 nan 8.230 nan 0.000 0.437 237 M N -0.177 119.404 119.600 -0.030 0.000 2.279 237 M HA -0.177 4.308 4.480 0.009 0.000 0.264 237 M C 2.034 178.299 176.300 -0.059 0.000 1.062 237 M CA 1.576 56.851 55.300 -0.041 0.000 1.099 237 M CB -0.753 31.828 32.600 -0.032 0.000 1.394 237 M HN 0.183 nan 8.290 nan 0.000 0.426 238 K N -0.171 120.192 120.400 -0.063 0.000 2.288 238 K HA -0.037 4.289 4.320 0.009 0.000 0.201 238 K C 1.723 178.279 176.600 -0.073 0.000 1.048 238 K CA 1.105 57.350 56.287 -0.070 0.000 0.956 238 K CB 0.131 32.585 32.500 -0.076 0.000 0.746 238 K HN 0.388 nan 8.250 nan 0.000 0.461 239 V N -1.856 118.014 119.914 -0.073 0.000 3.643 239 V HA 0.244 4.370 4.120 0.009 0.000 0.280 239 V C 0.808 176.870 176.094 -0.054 0.000 1.351 239 V CA -0.321 61.941 62.300 -0.064 0.000 1.073 239 V CB -0.225 31.557 31.823 -0.068 0.000 0.863 239 V HN 0.069 nan 8.190 nan 0.000 0.436 240 I N 1.914 122.450 120.570 -0.057 0.000 2.823 240 I HA 0.619 4.795 4.170 0.009 0.000 0.290 240 I C 1.076 177.149 176.117 -0.075 0.000 1.091 240 I CA -0.122 61.143 61.300 -0.057 0.000 1.365 240 I CB 1.294 39.259 38.000 -0.057 0.000 1.427 240 I HN 0.327 nan 8.210 nan 0.000 0.583 241 A N 6.987 129.767 122.820 -0.067 0.000 2.445 241 A HA 0.259 4.585 4.320 0.009 0.000 0.242 241 A C -1.765 175.733 177.584 -0.142 0.000 1.075 241 A CA -0.885 51.108 52.037 -0.074 0.000 0.777 241 A CB -0.304 18.675 19.000 -0.034 0.000 1.013 241 A HN 0.672 nan 8.150 nan 0.000 0.493 242 P HA -0.135 nan 4.420 nan 0.000 0.216 242 P C -0.486 176.305 177.300 -0.848 0.000 1.154 242 P CA 1.695 64.484 63.100 -0.518 0.000 0.865 242 P CB -0.038 31.377 31.700 -0.476 0.000 0.789 243 Y N -2.499 117.805 120.300 0.006 0.000 2.544 243 Y HA 0.241 4.797 4.550 0.011 0.000 0.347 243 Y C -1.579 174.326 175.900 0.010 0.000 1.089 243 Y CA -1.937 56.180 58.100 0.028 0.000 1.230 243 Y CB 0.424 38.944 38.460 0.100 0.000 1.101 243 Y HN 0.038 nan 8.280 nan 0.000 0.641 244 P HA -0.051 nan 4.420 nan 0.000 0.226 244 P C -0.084 177.215 177.300 -0.002 0.000 1.153 244 P CA 0.847 63.950 63.100 0.005 0.000 0.777 244 P CB 1.159 32.833 31.700 -0.043 0.000 0.794 245 L N 0.363 121.599 121.223 0.021 0.000 2.362 245 L HA 0.315 4.661 4.340 0.009 0.000 0.275 245 L C 0.340 177.220 176.870 0.016 0.000 0.998 245 L CA -0.629 54.204 54.840 -0.012 0.000 0.820 245 L CB 2.030 44.059 42.059 -0.050 0.000 1.270 245 L HN -0.141 nan 8.230 nan 0.000 0.415 246 S N 1.195 116.887 115.700 -0.014 0.000 2.603 246 S HA 0.197 4.673 4.470 0.009 0.000 0.268 246 S C 1.013 175.597 174.600 -0.027 0.000 1.317 246 S CA -0.030 58.158 58.200 -0.020 0.000 1.012 246 S CB 1.119 64.298 63.200 -0.035 0.000 0.926 246 S HN 0.692 nan 8.310 nan 0.000 0.539 247 T N 2.903 117.436 114.554 -0.034 0.000 2.788 247 T HA 0.004 4.360 4.350 0.009 0.000 0.268 247 T C -0.999 173.682 174.700 -0.032 0.000 1.044 247 T CA 1.659 63.741 62.100 -0.031 0.000 1.139 247 T CB -1.391 67.452 68.868 -0.041 0.000 0.867 247 T HN 0.598 nan 8.240 nan 0.000 0.454 248 P HA 0.052 nan 4.420 nan 0.000 0.219 248 P C 1.524 178.797 177.300 -0.046 0.000 1.150 248 P CA 0.424 63.504 63.100 -0.033 0.000 0.814 248 P CB -0.075 31.607 31.700 -0.031 0.000 0.787 249 V N -0.045 119.835 119.914 -0.056 0.000 2.453 249 V HA -0.147 3.979 4.120 0.009 0.000 0.247 249 V C 2.346 178.389 176.094 -0.086 0.000 1.048 249 V CA 2.056 64.308 62.300 -0.081 0.000 1.049 249 V CB -1.504 30.267 31.823 -0.086 0.000 0.672 249 V HN 0.081 nan 8.190 nan 0.000 0.457 250 A N -0.358 122.427 122.820 -0.059 0.000 2.014 250 A HA -0.202 4.124 4.320 0.009 0.000 0.218 250 A C 2.062 179.626 177.584 -0.034 0.000 1.163 250 A CA 1.635 53.647 52.037 -0.042 0.000 0.652 250 A CB -0.439 18.551 19.000 -0.018 0.000 0.808 250 A HN 0.543 nan 8.150 nan 0.000 0.449 251 D N 0.482 120.863 120.400 -0.032 0.000 2.077 251 D HA -0.110 4.536 4.640 0.009 0.000 0.196 251 D C 1.785 178.066 176.300 -0.031 0.000 0.986 251 D CA 1.403 55.393 54.000 -0.017 0.000 0.829 251 D CB -0.254 40.541 40.800 -0.007 0.000 0.983 251 D HN 0.443 nan 8.370 nan 0.000 0.453 252 I N 0.760 121.285 120.570 -0.076 0.000 2.315 252 I HA -0.194 3.981 4.170 0.009 0.000 0.248 252 I C 2.549 178.499 176.117 -0.279 0.000 1.117 252 I CA 0.930 62.121 61.300 -0.182 0.000 1.404 252 I CB -0.283 37.568 38.000 -0.249 0.000 1.071 252 I HN -0.008 nan 8.210 nan 0.000 0.419 253 A N 0.828 123.531 122.820 -0.194 0.000 1.933 253 A HA -0.133 4.193 4.320 0.009 0.000 0.218 253 A C 2.512 180.037 177.584 -0.099 0.000 1.175 253 A CA 1.833 53.770 52.037 -0.166 0.000 0.628 253 A CB -0.659 18.282 19.000 -0.097 0.000 0.814 253 A HN 0.432 nan 8.150 nan 0.000 0.444 254 A N -0.892 121.900 122.820 -0.047 0.000 1.968 254 A HA -0.098 4.228 4.320 0.009 0.000 0.217 254 A C 2.079 179.671 177.584 0.015 0.000 1.169 254 A CA 1.329 53.363 52.037 -0.004 0.000 0.638 254 A CB -0.390 18.619 19.000 0.015 0.000 0.812 254 A HN 0.647 nan 8.150 nan 0.000 0.446 255 Q N -0.586 119.230 119.800 0.027 0.000 2.083 255 Q HA -0.025 4.321 4.340 0.009 0.000 0.198 255 Q C 2.314 178.424 176.000 0.183 0.000 0.969 255 Q CA 1.247 57.127 55.803 0.129 0.000 0.838 255 Q CB -0.310 28.573 28.738 0.242 0.000 0.900 255 Q HN 0.654 nan 8.270 nan 0.000 0.436 256 A N 0.527 123.379 122.820 0.053 0.000 2.066 256 A HA -0.033 4.293 4.320 0.009 0.000 0.218 256 A C 1.724 179.349 177.584 0.068 0.000 1.157 256 A CA 0.754 52.843 52.037 0.085 0.000 0.670 256 A CB -0.153 18.730 19.000 -0.195 0.000 0.804 256 A HN 0.263 nan 8.150 nan 0.000 0.453 257 L N 0.868 122.076 121.223 -0.025 0.000 2.653 257 L HA 0.093 4.439 4.340 0.009 0.000 0.231 257 L C 0.933 177.806 176.870 0.005 0.000 1.153 257 L CA -0.069 54.736 54.840 -0.060 0.000 0.933 257 L CB -0.031 41.960 42.059 -0.113 0.000 1.175 257 L HN 0.439 nan 8.230 nan 0.000 0.473 258 S N -0.787 114.940 115.700 0.045 0.000 2.614 258 S HA 0.244 4.720 4.470 0.009 0.000 0.265 258 S C -1.341 173.289 174.600 0.051 0.000 1.303 258 S CA -1.176 57.052 58.200 0.048 0.000 1.000 258 S CB 0.666 63.901 63.200 0.058 0.000 0.935 258 S HN -0.059 nan 8.310 nan 0.000 0.551 259 P HA -0.198 nan 4.420 nan 0.000 0.217 259 P C 0.870 178.192 177.300 0.037 0.000 1.148 259 P CA 1.514 64.638 63.100 0.040 0.000 0.834 259 P CB -0.015 31.703 31.700 0.030 0.000 0.783 260 Q N -0.293 119.529 119.800 0.037 0.000 2.187 260 Q HA 0.049 4.394 4.340 0.009 0.000 0.199 260 Q C 2.608 178.631 176.000 0.038 0.000 0.957 260 Q CA 1.624 57.445 55.803 0.029 0.000 0.857 260 Q CB -1.400 27.352 28.738 0.024 0.000 0.929 260 Q HN 0.287 nan 8.270 nan 0.000 0.453 261 G N 0.529 109.371 108.800 0.071 0.000 2.422 261 G HA2 -0.156 3.810 3.960 0.009 0.000 0.218 261 G HA3 -0.156 3.810 3.960 0.009 0.000 0.218 261 G C 1.366 176.313 174.900 0.079 0.000 1.140 261 G CA 0.439 45.607 45.100 0.113 0.000 0.775 261 G HN 0.299 nan 8.290 nan 0.000 0.545 262 I N 0.357 120.960 120.570 0.056 0.000 2.546 262 I HA -0.069 4.106 4.170 0.009 0.000 0.255 262 I C 2.559 178.653 176.117 -0.037 0.000 1.163 262 I CA 0.124 61.428 61.300 0.005 0.000 1.457 262 I CB 0.090 38.131 38.000 0.068 0.000 1.092 262 I HN 0.005 nan 8.210 nan 0.000 0.434 263 V N 0.933 120.840 119.914 -0.012 0.000 2.323 263 V HA -0.214 3.912 4.120 0.009 0.000 0.244 263 V C 2.711 178.776 176.094 -0.048 0.000 1.041 263 V CA 1.906 64.192 62.300 -0.023 0.000 1.025 263 V CB -0.824 30.995 31.823 -0.006 0.000 0.656 263 V HN 0.468 nan 8.190 nan 0.000 0.451 264 A N -0.278 122.515 122.820 -0.044 0.000 1.933 264 A HA -0.229 4.096 4.320 0.009 0.000 0.218 264 A C 2.250 179.759 177.584 -0.124 0.000 1.175 264 A CA 2.079 54.080 52.037 -0.059 0.000 0.628 264 A CB -0.529 18.451 19.000 -0.034 0.000 0.814 264 A HN 0.433 nan 8.150 nan 0.000 0.444 265 M N 0.038 119.523 119.600 -0.191 0.000 2.086 265 M HA -0.149 4.337 4.480 0.009 0.000 0.261 265 M C 2.067 178.175 176.300 -0.320 0.000 1.067 265 M CA 1.808 56.880 55.300 -0.380 0.000 1.116 265 M CB -0.765 31.402 32.600 -0.720 0.000 1.348 265 M HN 0.438 nan 8.290 nan 0.000 0.407 266 R N -0.001 120.365 120.500 -0.223 0.000 2.152 266 R HA -0.129 4.217 4.340 0.009 0.000 0.232 266 R C 1.920 178.166 176.300 -0.089 0.000 1.117 266 R CA 1.310 57.321 56.100 -0.149 0.000 0.981 266 R CB -0.246 30.000 30.300 -0.089 0.000 0.870 266 R HN 0.507 nan 8.270 nan 0.000 0.451 267 E N 0.658 120.813 120.200 -0.074 0.000 2.072 267 E HA -0.162 4.194 4.350 0.009 0.000 0.191 267 E C 1.975 178.576 176.600 0.002 0.000 0.985 267 E CA 1.029 57.414 56.400 -0.025 0.000 0.801 267 E CB -0.135 29.553 29.700 -0.019 0.000 0.750 267 E HN 0.380 nan 8.360 nan 0.000 0.452 268 R N 0.611 121.080 120.500 -0.052 0.000 2.075 268 R HA -0.054 4.292 4.340 0.009 0.000 0.232 268 R C 2.563 178.932 176.300 0.115 0.000 1.126 268 R CA 1.048 57.152 56.100 0.006 0.000 0.963 268 R CB -0.507 29.590 30.300 -0.337 0.000 0.858 268 R HN 0.013 nan 8.270 nan 0.000 0.435 269 V N 1.358 121.262 119.914 -0.017 0.000 2.295 269 V HA -0.276 3.850 4.120 0.009 0.000 0.246 269 V C 2.543 178.729 176.094 0.154 0.000 1.049 269 V CA 2.025 64.342 62.300 0.029 0.000 1.024 269 V CB -0.796 30.910 31.823 -0.194 0.000 0.648 269 V HN 0.411 nan 8.190 nan 0.000 0.447 270 A N -0.652 122.216 122.820 0.080 0.000 1.865 270 A HA -0.340 3.986 4.320 0.009 0.000 0.217 270 A C 2.157 179.810 177.584 0.115 0.000 1.191 270 A CA 2.283 54.372 52.037 0.086 0.000 0.623 270 A CB -0.617 18.412 19.000 0.048 0.000 0.826 270 A HN 0.643 nan 8.150 nan 0.000 0.444 271 Q N -0.803 119.075 119.800 0.129 0.000 2.135 271 Q HA -0.148 4.198 4.340 0.009 0.000 0.204 271 Q C 2.010 178.102 176.000 0.153 0.000 0.981 271 Q CA 1.430 57.313 55.803 0.134 0.000 0.856 271 Q CB -0.288 28.549 28.738 0.164 0.000 0.902 271 Q HN 0.623 nan 8.270 nan 0.000 0.425 272 I N 0.376 121.081 120.570 0.225 0.000 2.286 272 I HA -0.205 3.971 4.170 0.009 0.000 0.245 272 I C 2.227 178.432 176.117 0.146 0.000 1.104 272 I CA 1.234 62.663 61.300 0.214 0.000 1.397 272 I CB -0.816 37.408 38.000 0.374 0.000 1.072 272 I HN 0.265 nan 8.210 nan 0.000 0.417 273 I N 0.982 121.660 120.570 0.179 0.000 2.226 273 I HA -0.278 3.897 4.170 0.009 0.000 0.245 273 I C 2.754 178.925 176.117 0.090 0.000 1.100 273 I CA 1.343 62.718 61.300 0.125 0.000 1.374 273 I CB -0.358 37.731 38.000 0.149 0.000 1.057 273 I HN 0.122 nan 8.210 nan 0.000 0.413 274 A N 0.384 123.260 122.820 0.094 0.000 1.877 274 A HA -0.274 4.052 4.320 0.009 0.000 0.216 274 A C 2.203 179.848 177.584 0.101 0.000 1.186 274 A CA 2.076 54.163 52.037 0.083 0.000 0.620 274 A CB -0.581 18.460 19.000 0.068 0.000 0.822 274 A HN 0.389 nan 8.150 nan 0.000 0.443 275 E N -0.010 120.250 120.200 0.100 0.000 2.110 275 E HA -0.184 4.171 4.350 0.009 0.000 0.193 275 E C 2.132 178.814 176.600 0.137 0.000 0.988 275 E CA 1.438 57.913 56.400 0.126 0.000 0.804 275 E CB -0.279 29.476 29.700 0.092 0.000 0.745 275 E HN 0.562 nan 8.360 nan 0.000 0.458 276 R N 0.169 120.715 120.500 0.077 0.000 2.081 276 R HA -0.141 4.204 4.340 0.009 0.000 0.235 276 R C 1.769 178.090 176.300 0.036 0.000 1.131 276 R CA 1.559 57.677 56.100 0.031 0.000 0.960 276 R CB -0.079 30.206 30.300 -0.024 0.000 0.856 276 R HN 0.119 nan 8.270 nan 0.000 0.436 277 E N -0.187 120.049 120.200 0.059 0.000 2.106 277 E HA -0.215 4.141 4.350 0.009 0.000 0.192 277 E C 1.640 178.281 176.600 0.069 0.000 0.984 277 E CA 0.996 57.427 56.400 0.053 0.000 0.806 277 E CB -0.439 29.299 29.700 0.063 0.000 0.750 277 E HN 0.448 nan 8.360 nan 0.000 0.458 278 Y N 1.181 121.485 120.300 0.007 0.000 2.163 278 Y HA -0.173 4.383 4.550 0.009 0.000 0.288 278 Y C 2.199 178.103 175.900 0.006 0.000 1.136 278 Y CA 1.054 59.158 58.100 0.007 0.000 1.147 278 Y CB -0.402 38.064 38.460 0.010 0.000 0.987 278 Y HN 0.021 nan 8.280 nan 0.000 0.509 279 L N 0.401 121.548 121.223 -0.127 0.000 2.131 279 L HA -0.173 4.173 4.340 0.009 0.000 0.210 279 L C 2.148 178.916 176.870 -0.170 0.000 1.092 279 L CA 1.633 56.365 54.840 -0.179 0.000 0.759 279 L CB -0.734 41.323 42.059 -0.004 0.000 0.903 279 L HN 0.382 nan 8.230 nan 0.000 0.435 280 I N -1.108 119.395 120.570 -0.113 0.000 2.286 280 I HA -0.223 3.953 4.170 0.009 0.000 0.245 280 I C 2.517 178.559 176.117 -0.126 0.000 1.104 280 I CA 0.956 62.199 61.300 -0.094 0.000 1.397 280 I CB -0.616 37.351 38.000 -0.055 0.000 1.072 280 I HN 0.297 nan 8.210 nan 0.000 0.417 281 A N 0.986 123.719 122.820 -0.145 0.000 1.877 281 A HA -0.158 4.168 4.320 0.009 0.000 0.216 281 A C 2.550 180.026 177.584 -0.180 0.000 1.186 281 A CA 1.912 53.867 52.037 -0.137 0.000 0.620 281 A CB -0.805 18.134 19.000 -0.102 0.000 0.822 281 A HN 0.419 nan 8.150 nan 0.000 0.443 282 A N -0.425 122.211 122.820 -0.306 0.000 1.898 282 A HA -0.011 4.315 4.320 0.009 0.000 0.216 282 A C 2.173 179.658 177.584 -0.164 0.000 1.181 282 A CA 1.411 53.282 52.037 -0.278 0.000 0.620 282 A CB -0.585 18.138 19.000 -0.462 0.000 0.819 282 A HN 0.464 nan 8.150 nan 0.000 0.442 283 L N -0.730 120.401 121.223 -0.153 0.000 2.083 283 L HA -0.205 4.141 4.340 0.009 0.000 0.209 283 L C 2.540 179.337 176.870 -0.122 0.000 1.083 283 L CA 1.582 56.357 54.840 -0.108 0.000 0.752 283 L CB -0.401 41.598 42.059 -0.100 0.000 0.899 283 L HN 0.403 nan 8.230 nan 0.000 0.433 284 K N -0.031 120.293 120.400 -0.126 0.000 2.152 284 K HA -0.198 4.128 4.320 0.009 0.000 0.206 284 K C 1.850 178.392 176.600 -0.096 0.000 1.048 284 K CA 1.321 57.535 56.287 -0.122 0.000 0.933 284 K CB -0.050 32.384 32.500 -0.109 0.000 0.721 284 K HN 0.423 nan 8.250 nan 0.000 0.447 285 E N 0.523 120.674 120.200 -0.081 0.000 2.274 285 E HA -0.055 4.300 4.350 0.009 0.000 0.194 285 E C 0.292 176.865 176.600 -0.045 0.000 0.996 285 E CA 0.275 56.640 56.400 -0.058 0.000 0.840 285 E CB 0.035 29.705 29.700 -0.050 0.000 0.772 285 E HN 0.265 nan 8.360 nan 0.000 0.491 286 I N 3.501 124.043 120.570 -0.047 0.000 2.517 286 I HA -0.040 4.136 4.170 0.009 0.000 0.285 286 I C -1.145 174.957 176.117 -0.025 0.000 1.106 286 I CA -1.423 59.864 61.300 -0.022 0.000 1.402 286 I CB 0.807 38.808 38.000 0.002 0.000 1.399 286 I HN -0.066 nan 8.210 nan 0.000 0.535 287 P HA -0.221 nan 4.420 nan 0.000 0.215 287 P C 1.648 178.953 177.300 0.009 0.000 1.157 287 P CA 1.784 64.883 63.100 -0.003 0.000 0.874 287 P CB -0.180 31.525 31.700 0.009 0.000 0.790 288 C N -1.279 118.049 119.300 0.047 0.000 2.432 288 C HA 0.095 4.561 4.460 0.009 0.000 0.282 288 C C 1.538 176.570 174.990 0.069 0.000 1.388 288 C CA -0.477 58.599 59.018 0.095 0.000 1.777 288 C CB -1.851 25.988 27.740 0.165 0.000 1.882 288 C HN -0.037 nan 8.230 nan 0.000 0.520 289 V N 2.886 122.776 119.914 -0.040 0.000 2.381 289 V HA 0.048 4.174 4.120 0.009 0.000 0.257 289 V C 1.593 177.551 176.094 -0.227 0.000 1.057 289 V CA 0.661 62.785 62.300 -0.293 0.000 1.013 289 V CB -0.108 31.524 31.823 -0.319 0.000 1.069 289 V HN 0.565 nan 8.190 nan 0.000 0.484 290 E N 3.963 124.035 120.200 -0.213 0.000 2.072 290 E HA -0.096 4.260 4.350 0.009 0.000 0.190 290 E C 0.795 177.273 176.600 -0.203 0.000 0.982 290 E CA 0.774 57.088 56.400 -0.143 0.000 0.803 290 E CB 0.417 30.078 29.700 -0.066 0.000 0.755 290 E HN 0.767 nan 8.360 nan 0.000 0.453 291 Q N -0.214 119.405 119.800 -0.303 0.000 2.403 291 Q HA 0.299 4.645 4.340 0.009 0.000 0.267 291 Q C -2.077 173.578 176.000 -0.575 0.000 0.991 291 Q CA -0.549 54.994 55.803 -0.434 0.000 0.906 291 Q CB 2.375 30.812 28.738 -0.501 0.000 1.422 291 Q HN -0.003 nan 8.270 nan 0.000 0.400 292 V N 4.265 123.868 119.914 -0.518 0.000 2.357 292 V HA 0.499 4.625 4.120 0.009 0.000 0.284 292 V C -0.683 175.181 176.094 -0.384 0.000 1.018 292 V CA -0.496 61.585 62.300 -0.365 0.000 0.841 292 V CB 0.687 32.387 31.823 -0.205 0.000 0.991 292 V HN 0.589 nan 8.190 nan 0.000 0.437 293 F N 2.033 121.993 119.950 0.017 0.000 2.396 293 F HA 0.364 4.897 4.527 0.011 0.000 0.343 293 F C 0.755 176.575 175.800 0.034 0.000 1.104 293 F CA -0.481 57.558 58.000 0.066 0.000 1.161 293 F CB 0.611 39.704 39.000 0.155 0.000 1.146 293 F HN 0.503 nan 8.300 nan 0.000 0.522 294 D N 1.206 121.725 120.400 0.200 0.000 2.399 294 D HA 0.333 4.979 4.640 0.009 0.000 0.241 294 D C -0.500 175.847 176.300 0.079 0.000 1.133 294 D CA 0.258 54.319 54.000 0.101 0.000 0.890 294 D CB 0.741 41.590 40.800 0.082 0.000 1.201 294 D HN 0.547 nan 8.370 nan 0.000 0.432 295 S N 2.122 117.818 115.700 -0.006 0.000 2.564 295 S HA 0.414 4.890 4.470 0.009 0.000 0.274 295 S C -0.446 174.089 174.600 -0.108 0.000 1.124 295 S CA -0.818 57.321 58.200 -0.100 0.000 0.869 295 S CB 1.857 64.914 63.200 -0.239 0.000 1.105 295 S HN 0.422 nan 8.310 nan 0.000 0.472 296 E N 1.755 121.880 120.200 -0.125 0.000 2.685 296 E HA 0.241 4.597 4.350 0.009 0.000 0.208 296 E C 0.412 176.959 176.600 -0.087 0.000 0.996 296 E CA 0.073 56.446 56.400 -0.046 0.000 1.054 296 E CB 0.865 30.583 29.700 0.030 0.000 1.075 296 E HN 0.866 nan 8.360 nan 0.000 0.460 297 T N -1.828 112.505 114.554 -0.369 0.000 2.573 297 T HA 0.219 4.574 4.350 0.009 0.000 0.259 297 T C 0.549 174.639 174.700 -1.017 0.000 0.886 297 T CA -0.621 61.079 62.100 -0.667 0.000 1.110 297 T CB 0.606 68.842 68.868 -1.054 0.000 1.421 297 T HN -0.042 nan 8.240 nan 0.000 0.523 298 N N 0.053 118.082 118.700 -1.120 0.000 2.273 298 N HA 0.202 4.948 4.740 0.009 0.000 0.231 298 N C -0.572 174.788 175.510 -0.250 0.000 1.134 298 N CA -0.642 51.973 53.050 -0.724 0.000 0.856 298 N CB -0.476 37.629 38.487 -0.637 0.000 1.068 298 N HN 0.864 nan 8.380 nan 0.000 0.510 299 Y N -1.986 118.150 120.300 -0.273 0.000 2.615 299 Y HA 0.761 5.317 4.550 0.010 0.000 0.341 299 Y C -1.126 174.707 175.900 -0.112 0.000 1.089 299 Y CA -1.595 56.410 58.100 -0.158 0.000 1.049 299 Y CB 1.217 39.572 38.460 -0.174 0.000 1.296 299 Y HN -0.205 nan 8.280 nan 0.000 0.470 300 I N 2.469 123.126 120.570 0.146 0.000 2.533 300 I HA 0.348 4.524 4.170 0.009 0.000 0.290 300 I C -1.506 174.726 176.117 0.192 0.000 1.056 300 I CA -0.917 60.449 61.300 0.109 0.000 1.057 300 I CB 2.224 40.267 38.000 0.072 0.000 1.240 300 I HN 0.579 nan 8.210 nan 0.000 0.423 301 L N 6.256 127.607 121.223 0.213 0.000 2.307 301 L HA 0.875 5.221 4.340 0.009 0.000 0.282 301 L C -0.412 176.712 176.870 0.422 0.000 1.051 301 L CA 0.077 55.060 54.840 0.239 0.000 0.804 301 L CB 1.336 43.438 42.059 0.072 0.000 1.197 301 L HN 0.737 nan 8.230 nan 0.000 0.431 302 A N 5.142 128.184 122.820 0.370 0.000 2.459 302 A HA 0.634 4.960 4.320 0.009 0.000 0.296 302 A C -0.990 176.705 177.584 0.184 0.000 1.039 302 A CA -0.762 51.390 52.037 0.192 0.000 0.698 302 A CB 1.086 19.998 19.000 -0.147 0.000 1.261 302 A HN 0.712 nan 8.150 nan 0.000 0.405 303 R N 1.804 122.380 120.500 0.126 0.000 2.254 303 R HA 0.626 4.972 4.340 0.009 0.000 0.318 303 R C -1.485 174.761 176.300 -0.090 0.000 1.031 303 R CA -0.037 56.162 56.100 0.165 0.000 0.905 303 R CB 0.293 30.733 30.300 0.233 0.000 1.050 303 R HN 0.542 nan 8.270 nan 0.000 0.456 304 F N 2.145 122.144 119.950 0.082 0.000 2.541 304 F HA 0.367 4.899 4.527 0.009 0.000 0.331 304 F C 0.112 175.941 175.800 0.047 0.000 1.057 304 F CA -0.926 57.108 58.000 0.056 0.000 0.975 304 F CB 1.085 40.122 39.000 0.061 0.000 1.246 304 F HN 0.269 nan 8.300 nan 0.000 0.484 305 K N 1.655 122.201 120.400 0.244 0.000 2.262 305 K HA 0.620 4.946 4.320 0.009 0.000 0.282 305 K C -0.348 176.342 176.600 0.149 0.000 1.066 305 K CA 0.103 56.477 56.287 0.144 0.000 0.901 305 K CB 0.248 32.806 32.500 0.097 0.000 1.089 305 K HN 0.818 nan 8.250 nan 0.000 0.476 306 A N 3.437 126.324 122.820 0.113 0.000 2.546 306 A HA -0.182 4.144 4.320 0.009 0.000 0.295 306 A C 1.267 178.904 177.584 0.087 0.000 1.455 306 A CA 0.993 53.080 52.037 0.083 0.000 0.730 306 A CB -2.494 16.544 19.000 0.064 0.000 1.111 306 A HN 1.097 nan 8.150 nan 0.000 0.411 307 S N 0.422 116.183 115.700 0.101 0.000 2.359 307 S HA -0.226 4.250 4.470 0.009 0.000 0.224 307 S C 2.109 176.720 174.600 0.018 0.000 1.035 307 S CA 1.920 60.152 58.200 0.055 0.000 1.018 307 S CB -0.939 62.313 63.200 0.087 0.000 0.876 307 S HN 2.212 nan 8.310 nan 0.000 0.448 308 S N 2.359 118.079 115.700 0.034 0.000 2.447 308 S HA 0.249 4.725 4.470 0.009 0.000 0.233 308 S C 1.992 176.648 174.600 0.094 0.000 1.006 308 S CA 0.603 58.848 58.200 0.076 0.000 0.957 308 S CB -0.745 62.474 63.200 0.032 0.000 0.773 308 S HN 0.792 nan 8.310 nan 0.000 0.507 309 A N 1.530 124.382 122.820 0.053 0.000 1.872 309 A HA 0.124 4.449 4.320 0.009 0.000 0.214 309 A C 2.385 179.985 177.584 0.026 0.000 1.187 309 A CA 1.332 53.391 52.037 0.035 0.000 0.614 309 A CB -1.202 17.817 19.000 0.031 0.000 0.826 309 A HN 0.560 nan 8.150 nan 0.000 0.442 310 V N -1.139 118.783 119.914 0.012 0.000 2.515 310 V HA -0.147 3.979 4.120 0.009 0.000 0.250 310 V C 2.103 178.180 176.094 -0.028 0.000 1.058 310 V CA 2.294 64.574 62.300 -0.034 0.000 1.064 310 V CB -0.624 31.138 31.823 -0.103 0.000 0.675 310 V HN 0.535 nan 8.190 nan 0.000 0.461 311 F N 1.461 121.321 119.950 -0.150 0.000 2.134 311 F HA -0.083 4.450 4.527 0.010 0.000 0.299 311 F C 2.362 178.158 175.800 -0.008 0.000 1.097 311 F CA 2.437 60.373 58.000 -0.107 0.000 1.264 311 F CB -0.482 38.450 39.000 -0.113 0.000 1.001 311 F HN 0.086 nan 8.300 nan 0.000 0.479 312 K N -0.204 120.154 120.400 -0.071 0.000 2.057 312 K HA -0.174 4.152 4.320 0.009 0.000 0.206 312 K C 2.484 179.058 176.600 -0.042 0.000 1.050 312 K CA 1.379 57.593 56.287 -0.123 0.000 0.935 312 K CB -0.589 31.879 32.500 -0.053 0.000 0.715 312 K HN 0.352 nan 8.250 nan 0.000 0.439 313 S N 1.055 116.735 115.700 -0.033 0.000 2.353 313 S HA -0.122 4.353 4.470 0.009 0.000 0.222 313 S C 2.091 176.665 174.600 -0.045 0.000 1.035 313 S CA 1.289 59.475 58.200 -0.024 0.000 1.025 313 S CB -0.254 62.935 63.200 -0.020 0.000 0.902 313 S HN 0.357 nan 8.310 nan 0.000 0.440 314 L N -0.933 120.246 121.223 -0.074 0.000 2.093 314 L HA -0.057 4.289 4.340 0.009 0.000 0.208 314 L C 2.351 179.134 176.870 -0.145 0.000 1.085 314 L CA 1.416 56.194 54.840 -0.104 0.000 0.755 314 L CB -0.597 41.401 42.059 -0.102 0.000 0.904 314 L HN 0.489 nan 8.230 nan 0.000 0.435 315 W N 1.605 122.678 121.300 -0.378 0.000 2.363 315 W HA -0.208 4.458 4.660 0.009 0.000 0.296 315 W C 2.069 178.421 176.519 -0.278 0.000 1.212 315 W CA 1.519 58.611 57.345 -0.420 0.000 1.260 315 W CB 0.054 29.155 29.460 -0.599 0.000 1.131 315 W HN 0.135 nan 8.180 nan 0.000 0.530 316 D N -0.726 119.704 120.400 0.051 0.000 2.312 316 D HA -0.123 4.523 4.640 0.009 0.000 0.211 316 D C 1.528 177.754 176.300 -0.124 0.000 0.964 316 D CA 1.128 55.127 54.000 -0.003 0.000 0.877 316 D CB -0.248 40.580 40.800 0.046 0.000 0.924 316 D HN 0.412 nan 8.370 nan 0.000 0.515 317 Q N -0.719 118.989 119.800 -0.153 0.000 2.280 317 Q HA 0.266 4.611 4.340 0.009 0.000 0.201 317 Q C 0.853 176.712 176.000 -0.235 0.000 0.890 317 Q CA 0.241 55.949 55.803 -0.158 0.000 0.947 317 Q CB 0.944 29.614 28.738 -0.114 0.000 1.081 317 Q HN 0.195 nan 8.270 nan 0.000 0.502 318 G N 1.668 110.250 108.800 -0.363 0.000 2.147 318 G HA2 -0.257 3.709 3.960 0.009 0.000 0.244 318 G HA3 -0.257 3.709 3.960 0.009 0.000 0.244 318 G C 0.003 174.613 174.900 -0.485 0.000 1.005 318 G CA -0.149 44.667 45.100 -0.474 0.000 0.713 318 G HN 0.352 nan 8.290 nan 0.000 0.515 319 I N 1.898 122.223 120.570 -0.408 0.000 2.371 319 I HA 0.311 4.487 4.170 0.009 0.000 0.282 319 I C 0.083 176.003 176.117 -0.329 0.000 1.031 319 I CA -1.014 60.097 61.300 -0.314 0.000 1.180 319 I CB 0.881 38.776 38.000 -0.176 0.000 1.336 319 I HN -0.091 nan 8.210 nan 0.000 0.467 320 I N 7.218 127.549 120.570 -0.399 0.000 2.312 320 I HA 0.368 4.544 4.170 0.009 0.000 0.291 320 I C 0.289 176.445 176.117 0.065 0.000 1.031 320 I CA -0.051 61.112 61.300 -0.229 0.000 1.293 320 I CB 0.369 38.125 38.000 -0.406 0.000 1.403 320 I HN 0.463 nan 8.210 nan 0.000 0.484 321 L N 5.463 126.827 121.223 0.235 0.000 2.558 321 L HA 0.638 4.984 4.340 0.009 0.000 0.260 321 L C 0.060 177.185 176.870 0.426 0.000 1.130 321 L CA -1.197 53.831 54.840 0.314 0.000 1.049 321 L CB 0.867 43.117 42.059 0.318 0.000 1.758 321 L HN 0.397 nan 8.230 nan 0.000 0.555 322 R N 0.498 121.151 120.500 0.255 0.000 2.483 322 R HA 0.262 4.608 4.340 0.009 0.000 0.303 322 R C -1.327 174.887 176.300 -0.143 0.000 0.987 322 R CA -0.480 55.682 56.100 0.103 0.000 0.881 322 R CB 0.874 31.205 30.300 0.052 0.000 1.177 322 R HN 0.411 nan 8.270 nan 0.000 0.451 323 D N 1.992 122.116 120.400 -0.461 0.000 2.351 323 D HA 0.111 4.756 4.640 0.009 0.000 0.251 323 D C -0.211 175.909 176.300 -0.301 0.000 1.137 323 D CA 0.314 53.929 54.000 -0.641 0.000 0.879 323 D CB 1.153 41.314 40.800 -1.065 0.000 1.181 323 D HN 0.441 nan 8.370 nan 0.000 0.448 324 Q N 2.600 122.271 119.800 -0.214 0.000 2.149 324 Q HA 0.024 4.370 4.340 0.009 0.000 0.221 324 Q C 0.825 176.760 176.000 -0.108 0.000 0.807 324 Q CA -0.122 55.597 55.803 -0.139 0.000 1.000 324 Q CB 0.189 28.857 28.738 -0.116 0.000 1.157 324 Q HN 0.495 nan 8.270 nan 0.000 0.487 325 N N 1.525 120.150 118.700 -0.124 0.000 2.258 325 N HA -0.169 4.576 4.740 0.009 0.000 0.187 325 N C 1.238 176.715 175.510 -0.055 0.000 1.012 325 N CA 1.234 54.239 53.050 -0.074 0.000 0.870 325 N CB 0.331 38.764 38.487 -0.090 0.000 0.977 325 N HN -0.026 nan 8.380 nan 0.000 0.434 326 K N 0.070 120.427 120.400 -0.071 0.000 2.361 326 K HA 0.091 4.417 4.320 0.009 0.000 0.196 326 K C 0.225 176.803 176.600 -0.037 0.000 1.039 326 K CA 0.145 56.402 56.287 -0.050 0.000 1.001 326 K CB 0.106 32.571 32.500 -0.057 0.000 0.795 326 K HN 0.419 nan 8.250 nan 0.000 0.495 327 Q N 1.486 121.257 119.800 -0.048 0.000 2.392 327 Q HA 0.107 4.453 4.340 0.009 0.000 0.262 327 Q C -2.326 173.665 176.000 -0.014 0.000 1.003 327 Q CA -1.724 54.055 55.803 -0.040 0.000 0.888 327 Q CB 0.075 28.768 28.738 -0.075 0.000 1.260 327 Q HN -0.061 nan 8.270 nan 0.000 0.435 328 P HA -0.106 nan 4.420 nan 0.000 0.258 328 P C 0.151 177.491 177.300 0.067 0.000 1.187 328 P CA 0.883 64.001 63.100 0.030 0.000 0.767 328 P CB 0.353 32.072 31.700 0.031 0.000 0.770 329 S N 1.953 117.703 115.700 0.084 0.000 2.929 329 S HA -0.206 4.270 4.470 0.009 0.000 0.271 329 S C 0.383 175.081 174.600 0.163 0.000 1.295 329 S CA 1.081 59.369 58.200 0.146 0.000 1.277 329 S CB -2.463 60.887 63.200 0.249 0.000 1.557 329 S HN 0.388 nan 8.310 nan 0.000 0.666 330 L N 1.802 123.066 121.223 0.068 0.000 2.912 330 L HA 0.409 4.755 4.340 0.009 0.000 0.240 330 L C 0.905 177.799 176.870 0.040 0.000 1.262 330 L CA 0.056 54.911 54.840 0.025 0.000 1.058 330 L CB 0.416 42.422 42.059 -0.088 0.000 1.383 330 L HN 0.400 nan 8.230 nan 0.000 0.512 331 S N 0.522 116.260 115.700 0.064 0.000 2.525 331 S HA 0.323 4.798 4.470 0.009 0.000 0.285 331 S C 1.297 175.949 174.600 0.088 0.000 1.283 331 S CA 0.891 59.125 58.200 0.056 0.000 1.072 331 S CB 0.418 63.650 63.200 0.054 0.000 0.867 331 S HN 0.770 nan 8.310 nan 0.000 0.492 332 G N 3.305 112.152 108.800 0.079 0.000 2.176 332 G HA2 -0.233 3.732 3.960 0.009 0.000 0.253 332 G HA3 -0.233 3.732 3.960 0.009 0.000 0.253 332 G C 0.281 175.305 174.900 0.206 0.000 0.979 332 G CA 0.035 45.213 45.100 0.129 0.000 0.641 332 G HN 0.855 nan 8.290 nan 0.000 0.530 333 C N 0.970 120.366 119.300 0.160 0.000 2.370 333 C HA 0.829 5.294 4.460 0.009 0.000 0.354 333 C C 0.655 175.728 174.990 0.138 0.000 1.218 333 C CA -0.705 58.442 59.018 0.214 0.000 2.154 333 C CB 0.787 28.606 27.740 0.131 0.000 2.391 333 C HN 0.432 nan 8.230 nan 0.000 0.540 334 L N 2.594 123.970 121.223 0.254 0.000 2.381 334 L HA 0.608 4.954 4.340 0.009 0.000 0.268 334 L C 0.018 176.992 176.870 0.172 0.000 0.997 334 L CA -0.578 54.333 54.840 0.119 0.000 0.818 334 L CB 1.281 43.372 42.059 0.053 0.000 1.310 334 L HN 0.601 nan 8.230 nan 0.000 0.416 335 R N 3.382 123.929 120.500 0.078 0.000 2.255 335 R HA 0.580 4.926 4.340 0.009 0.000 0.326 335 R C -1.231 175.142 176.300 0.121 0.000 0.986 335 R CA -0.475 55.674 56.100 0.082 0.000 0.847 335 R CB 0.906 31.186 30.300 -0.033 0.000 1.111 335 R HN 0.588 nan 8.270 nan 0.000 0.452 336 I N 3.617 124.284 120.570 0.162 0.000 2.362 336 I HA 0.190 4.366 4.170 0.009 0.000 0.289 336 I C 0.270 176.476 176.117 0.148 0.000 0.994 336 I CA -0.637 60.756 61.300 0.155 0.000 1.158 336 I CB 2.102 40.202 38.000 0.167 0.000 1.315 336 I HN 0.414 nan 8.210 nan 0.000 0.451 337 T N 5.537 120.172 114.554 0.135 0.000 2.897 337 T HA 0.255 4.611 4.350 0.009 0.000 0.294 337 T C 0.170 174.927 174.700 0.095 0.000 1.004 337 T CA -0.391 61.789 62.100 0.133 0.000 1.106 337 T CB 1.427 70.377 68.868 0.137 0.000 0.949 337 T HN 0.206 nan 8.240 nan 0.000 0.520 338 V N 3.615 123.568 119.914 0.064 0.000 2.455 338 V HA 0.519 4.644 4.120 0.009 0.000 0.273 338 V C 1.000 177.116 176.094 0.035 0.000 1.045 338 V CA 0.047 62.371 62.300 0.040 0.000 0.976 338 V CB 0.703 32.528 31.823 0.002 0.000 0.993 338 V HN 1.086 nan 8.190 nan 0.000 0.475 339 G N 4.077 112.894 108.800 0.028 0.000 3.341 339 G HA2 0.550 4.516 3.960 0.009 0.000 0.177 339 G HA3 0.550 4.516 3.960 0.009 0.000 0.177 339 G C 0.211 175.094 174.900 -0.029 0.000 1.236 339 G CA 0.352 45.444 45.100 -0.013 0.000 0.888 339 G HN 0.702 nan 8.290 nan 0.000 0.644 340 T N -2.065 112.472 114.554 -0.028 0.000 2.862 340 T HA 0.399 4.755 4.350 0.009 0.000 0.276 340 T C 1.299 176.004 174.700 0.008 0.000 0.974 340 T CA -0.293 61.793 62.100 -0.024 0.000 0.966 340 T CB 1.960 70.809 68.868 -0.033 0.000 1.072 340 T HN 0.352 nan 8.240 nan 0.000 0.538 341 R N 0.847 121.344 120.500 -0.005 0.000 2.120 341 R HA -0.082 4.264 4.340 0.009 0.000 0.234 341 R C 2.149 178.455 176.300 0.010 0.000 1.123 341 R CA 1.660 57.753 56.100 -0.011 0.000 0.975 341 R CB -0.831 29.424 30.300 -0.076 0.000 0.866 341 R HN 0.795 nan 8.270 nan 0.000 0.446 342 E N 0.628 120.828 120.200 0.000 0.000 2.106 342 E HA -0.180 4.176 4.350 0.009 0.000 0.192 342 E C 1.599 178.207 176.600 0.013 0.000 0.984 342 E CA 1.370 57.772 56.400 0.004 0.000 0.806 342 E CB -0.280 29.416 29.700 -0.006 0.000 0.750 342 E HN 0.592 nan 8.360 nan 0.000 0.458 343 E N 1.030 121.238 120.200 0.015 0.000 2.158 343 E HA -0.017 4.339 4.350 0.009 0.000 0.191 343 E C 2.179 178.802 176.600 0.038 0.000 0.982 343 E CA 0.814 57.223 56.400 0.014 0.000 0.823 343 E CB 0.040 29.747 29.700 0.012 0.000 0.766 343 E HN 0.074 nan 8.360 nan 0.000 0.468 344 S N 0.935 116.677 115.700 0.070 0.000 2.355 344 S HA -0.136 4.340 4.470 0.009 0.000 0.222 344 S C 1.919 176.590 174.600 0.119 0.000 1.031 344 S CA 0.771 59.038 58.200 0.112 0.000 0.993 344 S CB -0.091 63.228 63.200 0.198 0.000 0.859 344 S HN 0.179 nan 8.310 nan 0.000 0.453 345 Q N 0.828 120.704 119.800 0.127 0.000 2.170 345 Q HA -0.003 4.343 4.340 0.009 0.000 0.203 345 Q C 2.235 178.270 176.000 0.059 0.000 0.976 345 Q CA 1.052 56.923 55.803 0.113 0.000 0.858 345 Q CB -0.222 28.569 28.738 0.088 0.000 0.907 345 Q HN 0.417 nan 8.270 nan 0.000 0.433 346 R N -0.416 120.105 120.500 0.035 0.000 2.092 346 R HA -0.057 4.289 4.340 0.009 0.000 0.231 346 R C 2.080 178.384 176.300 0.006 0.000 1.119 346 R CA 0.886 56.991 56.100 0.008 0.000 0.970 346 R CB 0.067 30.359 30.300 -0.015 0.000 0.864 346 R HN 0.031 nan 8.270 nan 0.000 0.440 347 V N 0.427 120.355 119.914 0.022 0.000 2.488 347 V HA -0.140 3.985 4.120 0.009 0.000 0.246 347 V C 2.146 178.265 176.094 0.043 0.000 1.046 347 V CA 1.419 63.735 62.300 0.028 0.000 1.053 347 V CB -0.254 31.598 31.823 0.047 0.000 0.679 347 V HN 0.299 nan 8.190 nan 0.000 0.458 348 I N 0.312 120.910 120.570 0.046 0.000 2.179 348 I HA -0.230 3.946 4.170 0.009 0.000 0.242 348 I C 2.278 178.416 176.117 0.036 0.000 1.088 348 I CA 1.689 63.013 61.300 0.040 0.000 1.357 348 I CB -0.423 37.601 38.000 0.040 0.000 1.051 348 I HN 0.296 nan 8.210 nan 0.000 0.409 349 D N 1.027 121.446 120.400 0.032 0.000 2.117 349 D HA -0.148 4.497 4.640 0.009 0.000 0.197 349 D C 2.218 178.527 176.300 0.015 0.000 0.987 349 D CA 1.546 55.559 54.000 0.022 0.000 0.829 349 D CB -0.234 40.576 40.800 0.016 0.000 0.961 349 D HN 0.342 nan 8.370 nan 0.000 0.460 350 A N 0.237 123.063 122.820 0.010 0.000 1.972 350 A HA -0.030 4.295 4.320 0.009 0.000 0.219 350 A C 1.419 179.013 177.584 0.015 0.000 1.169 350 A CA 0.597 52.634 52.037 0.001 0.000 0.635 350 A CB -0.407 18.582 19.000 -0.017 0.000 0.810 350 A HN 0.158 nan 8.150 nan 0.000 0.446 351 L N 0.000 121.245 121.223 0.037 0.000 2.949 351 L HA 0.000 4.346 4.340 0.009 0.000 0.249 351 L CA 0.000 54.878 54.840 0.064 0.000 0.813 351 L CB 0.000 42.126 42.059 0.112 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502